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-1106148
|
mp-1106148
|
Y3Co13B2
|
# generated using pymatgen
data_Y3Co13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98098495
_cell_length_b 4.97859540
_cell_length_c 10.83259300
_cell_angle_alpha 89.99954392
_cell_angle_beta 90.00121700
_cell_angle_gamma 119.88087764
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Co13B2
_chemical_formula_sum 'Y3 Co13 B2'
_cell_volume 232.91914009
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.99998400 0.99999100 0.32362600 1
Y Y1 1 0.00000800 0.00000300 0.67672100 1
Y Y2 1 0.99999200 0.00000200 0.99959300 1
Co Co3 1 0.49998600 0.99998800 0.13550100 1
Co Co4 1 0.49999400 0.50000400 0.13557300 1
Co Co5 1 0.00000100 0.50000600 0.13571400 1
Co Co6 1 0.49998300 0.99997900 0.86427200 1
Co Co7 1 0.49998700 0.50001300 0.86419300 1
Co Co8 1 0.00002200 0.50001700 0.86419500 1
Co Co9 1 0.33391400 0.66709100 0.31801400 1
Co Co10 1 0.66605000 0.33291900 0.31819600 1
Co Co11 1 0.66621400 0.33294000 0.68200300 1
Co Co12 1 0.33378500 0.66704900 0.68222400 1
Co Co13 1 0.49981900 0.99964100 0.50022400 1
Co Co14 1 0.49982300 0.50017400 0.50023600 1
Co Co15 1 0.00036600 0.50018300 0.50024300 1
B B16 1 0.33343700 0.66655700 0.99972900 1
B B17 1 0.66653500 0.33344400 0.99974500 1
|
# generated using pymatgen
data_Y3Co13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97979017
_cell_length_b 4.97979017
_cell_length_c 10.83259300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Co13B2
_chemical_formula_sum 'Y3 Co13 B2'
_cell_volume 232.64040538
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.32362600 1.0
Y Y1 1 0.00000000 0.00000000 0.67637400 1.0
Y Y2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.00000000 0.13550100 1.0
Co Co4 1 0.50000000 0.50000000 0.13550100 1.0
Co Co5 1 0.00000000 0.50000000 0.13550100 1.0
Co Co6 1 0.50000000 0.00000000 0.86449900 1.0
Co Co7 1 0.50000000 0.50000000 0.86449900 1.0
Co Co8 1 0.00000000 0.50000000 0.86449900 1.0
Co Co9 1 0.33333333 0.66666667 0.31801400 1.0
Co Co10 1 0.66666667 0.33333333 0.31801400 1.0
Co Co11 1 0.66666667 0.33333333 0.68198600 1.0
Co Co12 1 0.33333333 0.66666667 0.68198600 1.0
Co Co13 1 0.50000000 0.00000000 0.50000000 1.0
Co Co14 1 0.50000000 0.50000000 0.50000000 1.0
Co Co15 1 0.00000000 0.50000000 0.50000000 1.0
B B16 1 0.33333333 0.66666667 0.00000000 1.0
B B17 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.4815237691439234,
4.318759000308684,
3.5056029441612973
],
[
4.978600316205399,
0.000034550624812466474,
7.33060353671994
],
[
7.460084256586124,
4.3187935509334965,
10.828038706076276
],
[
1.240784334925464,
2.159353587185733,
1.467774285402219
],
[
3.73002222946953,
2.159388137810545,
1.4685344168331282
],
[
2.4892703098674023,
0.000004318828101555815,
1.4701147114812037
],
[
1.2408216977280642,
2.1593406307014282,
9.362253918565946
],
[
3.729960051480268,
2.159357906013834,
9.361378329590394
],
[
2.489267657209991,
0.00009501421823443113,
9.36145289092835
],
[
2.486033039832857,
1.442117166703741,
3.444867709184735
],
[
4.973941905467417,
2.8765554570429117,
3.446790858051967
],
[
4.974244324025259,
2.877263744851567,
7.387764003084099
],
[
2.4859220249317255,
1.4415600378786402,
7.390206417698392
],
[
1.2420974939119733,
2.1586323428927727,
5.41867010605807
],
[
3.7287515285596564,
2.1586496182051786,
5.4187803028209425
],
[
2.4892948527947505,
0.0015806910851703026,
5.418908973575953
],
[
2.487507925372651,
1.4400570856992976,
10.829608875483569
],
[
4.9725316794355505,
2.8786500886721678,
10.829733754102065
]
] |
[
[
4.97859539984227,
0,
-0.00003963010555486554
],
[
2.481518666083982,
4.318828101558309,
-0.0001057993928221368
],
[
0,
0,
10.832593
]
] |
[
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.224594
| 0
| 0.017468
| 191
| 191
|
[
"B",
"Co",
"Y"
] |
mp-30769
|
mp-30769
|
Li13Sn5
|
# generated using pymatgen
data_Li13Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69252847
_cell_length_b 4.69252847
_cell_length_c 17.08969000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000664
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li13Sn5
_chemical_formula_sum 'Li13 Sn5'
_cell_volume 325.89569240
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.67164100 1
Li Li2 1 0.00000000 0.00000000 0.32835900 1
Li Li3 1 0.00000000 0.00000000 0.83647200 1
Li Li4 1 0.00000000 0.00000000 0.16352800 1
Li Li5 1 0.33333300 0.66666700 0.94669500 1
Li Li6 1 0.66666700 0.33333300 0.05330500 1
Li Li7 1 0.33333300 0.66666700 0.44622800 1
Li Li8 1 0.66666700 0.33333300 0.55377200 1
Li Li9 1 0.33333300 0.66666700 0.28371800 1
Li Li10 1 0.66666700 0.33333300 0.71628200 1
Li Li11 1 0.33333300 0.66666700 0.11203900 1
Li Li12 1 0.66666700 0.33333300 0.88796100 1
Sn Sn13 1 0.00000000 0.00000000 0.00000000 1
Sn Sn14 1 0.33333300 0.66666700 0.77827200 1
Sn Sn15 1 0.66666700 0.33333300 0.22172800 1
Sn Sn16 1 0.33333300 0.66666700 0.60803700 1
Sn Sn17 1 0.66666700 0.33333300 0.39196300 1
|
# generated using pymatgen
data_Li13Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69252847
_cell_length_b 4.69252847
_cell_length_c 17.08969000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li13Sn5
_chemical_formula_sum 'Li13 Sn5'
_cell_volume 325.89571405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.67164100 1.0
Li Li2 1 0.00000000 0.00000000 0.32835900 1.0
Li Li3 1 0.00000000 0.00000000 0.83647200 1.0
Li Li4 1 0.00000000 0.00000000 0.16352800 1.0
Li Li5 1 0.33333333 0.66666667 0.94669500 1.0
Li Li6 1 0.66666667 0.33333333 0.05330500 1.0
Li Li7 1 0.33333333 0.66666667 0.44622800 1.0
Li Li8 1 0.66666667 0.33333333 0.55377200 1.0
Li Li9 1 0.33333333 0.66666667 0.28371800 1.0
Li Li10 1 0.66666667 0.33333333 0.71628200 1.0
Li Li11 1 0.33333333 0.66666667 0.11203900 1.0
Li Li12 1 0.66666667 0.33333333 0.88796100 1.0
Sn Sn13 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn14 1 0.33333333 0.66666667 0.77827200 1.0
Sn Sn15 1 0.66666667 0.33333333 0.22172800 1.0
Sn Sn16 1 0.33333333 0.66666667 0.60803700 1.0
Sn Sn17 1 0.66666667 0.33333333 0.39196300 1.0
|
[
[
0,
0,
8.544845
],
[
0,
0,
5.611553518709999
],
[
0,
0,
11.478136481289999
],
[
0,
0,
2.79464282632
],
[
0,
0,
14.29504717368
],
[
2.3462639995205534,
1.3546163329852783,
0.9109659254500019
],
[
-6.120052614612663e-17,
2.709232665970557,
16.17872407455
],
[
2.3462639995205534,
1.3546163329852783,
9.46379181068
],
[
-6.120052614612663e-17,
2.709232665970557,
7.62589818932
],
[
2.3462639995205534,
1.3546163329852783,
12.241037332580001
],
[
-6.120052614612663e-17,
2.709232665970557,
4.84865266742
],
[
2.3462639995205534,
1.3546163329852783,
15.174978222090003
],
[
-6.120052614612663e-17,
2.709232665970557,
1.9147117779100007
],
[
0,
0,
0
],
[
2.3462639995205534,
1.3546163329852783,
3.7892627843200017
],
[
-6.120052614612663e-17,
2.709232665970557,
13.300427215680001
],
[
2.3462639995205534,
1.3546163329852783,
6.69852616147
],
[
-6.120052614612663e-17,
2.709232665970557,
10.39116383853
]
] |
[
[
4.692527999041107,
0,
1.3292849953434815e-15
],
[
-2.3462639995205548,
4.0638489989558355,
2.8733449853466627e-16
],
[
0,
0,
17.08969
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.393012
| 0
| 0.001162
| 164
| 164
|
[
"Li",
"Sn"
] |
mp-985438
|
mp-985438
|
Ce2CdHg
|
# generated using pymatgen
data_Ce2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44553822
_cell_length_b 5.44553822
_cell_length_c 5.44553822
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CdHg
_chemical_formula_sum 'Ce2 Cd1 Hg1'
_cell_volume 114.18457319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.75000000 0.75000000 1
Ce Ce1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ce2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70115401
_cell_length_b 7.70115401
_cell_length_c 7.70115401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2CdHg
_chemical_formula_sum 'Ce8 Cd4 Hg4'
_cell_volume 456.73829366
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.25000000 0.25000000 1.0
Ce Ce1 1 0.75000000 0.25000000 0.75000000 1.0
Ce Ce2 1 0.75000000 0.75000000 0.75000000 1.0
Ce Ce3 1 0.75000000 0.75000000 0.25000000 1.0
Ce Ce4 1 0.25000000 0.25000000 0.75000000 1.0
Ce Ce5 1 0.25000000 0.25000000 0.25000000 1.0
Ce Ce6 1 0.25000000 0.75000000 0.25000000 1.0
Ce Ce7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5719914785996976,
1.111565834485313,
2.7227691099999998
],
[
4.715974435799094,
3.334697503455941,
8.168307330000001
],
[
3.1439829571993956,
2.223131668970627,
5.4455382199999995
],
[
0,
0,
0
]
] |
[
[
4.715974435799094,
0,
2.7227691100000007
],
[
1.571991478599698,
4.4462633379412555,
2.7227691100000007
],
[
0,
0,
5.44553822
]
] |
[
58,
58,
48,
80
] |
[
1,
1,
1
] | -0.19299
| 0
| 0.045384
| 225
| 225
|
[
"Ce",
"Cd",
"Hg"
] |
mp-20352
|
mp-20352
|
Ba3In2O6
|
# generated using pymatgen
data_Ba3In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.39620638
_cell_length_b 11.39620638
_cell_length_c 11.39620638
_cell_angle_alpha 158.46756906
_cell_angle_beta 158.46756906
_cell_angle_gamma 30.63623365
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3In2O6
_chemical_formula_sum 'Ba3 In2 O6'
_cell_volume 199.24837828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68302100 0.68302100 0.00000000 1
Ba Ba1 1 0.31697900 0.31697900 0.00000000 1
Ba Ba2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.89716300 0.89716300 0.00000000 1
In In4 1 0.10283700 0.10283700 0.00000000 1
O O5 1 0.80137600 0.80137600 0.00000000 1
O O6 1 0.19862400 0.19862400 0.00000000 1
O O7 1 0.41608700 0.91608700 0.50000000 1
O O8 1 0.91608700 0.41608700 0.50000000 1
O O9 1 0.58391300 0.08391300 0.50000000 1
O O10 1 0.08391300 0.58391300 0.50000000 1
|
# generated using pymatgen
data_Ba3In2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25767000
_cell_length_b 4.25767000
_cell_length_c 21.98268800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3In2O6
_chemical_formula_sum 'Ba6 In4 O12'
_cell_volume 398.49675662
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81697900 1.0
Ba Ba1 1 0.00000000 0.00000000 0.68302100 1.0
Ba Ba2 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.31697900 1.0
Ba Ba4 1 0.50000000 0.50000000 0.18302100 1.0
Ba Ba5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.60283700 1.0
In In7 1 0.00000000 0.00000000 0.89716300 1.0
In In8 1 0.00000000 0.00000000 0.10283700 1.0
In In9 1 0.50000000 0.50000000 0.39716300 1.0
O O10 1 0.50000000 0.50000000 0.69862400 1.0
O O11 1 0.00000000 0.00000000 0.80137600 1.0
O O12 1 0.00000000 0.50000000 0.58391300 1.0
O O13 1 0.50000000 0.00000000 0.58391300 1.0
O O14 1 0.50000000 0.00000000 0.91608700 1.0
O O15 1 0.00000000 0.50000000 0.91608700 1.0
O O16 1 0.00000000 0.00000000 0.19862400 1.0
O O17 1 0.50000000 0.50000000 0.30137600 1.0
O O18 1 0.50000000 0.00000000 0.08391300 1.0
O O19 1 0.00000000 0.50000000 0.08391300 1.0
O O20 1 0.00000000 0.50000000 0.41608700 1.0
O O21 1 0.50000000 0.00000000 0.41608700 1.0
|
[
[
2.753593099010219,
2.8550207538302694,
3.0850201575546645
],
[
1.2778980249965377,
1.3249689592682583,
6.720503039654038
],
[
2.0157455620033784,
2.089994856549264,
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],
[
3.6169046712872746,
3.7501321109726145,
7.625200932677292
],
[
0.4145864527194828,
0.42985760212591323,
2.1803222645314118
],
[
3.2307402309920383,
3.3497434363240455,
5.594350861665201
],
[
0.800750893014718,
0.8302462767744819,
4.211172335543503
],
[
1.601834279202186,
3.829234236303291,
8.42409325901667
],
[
3.768813377430391,
1.7392393797540262,
8.424093258771755
],
[
2.4296568448045703,
0.3507554767952368,
1.3814299381920332
],
[
0.2626777465763658,
2.440750333344501,
1.3814299384369457
]
] |
[
[
4.1827246602315835,
0,
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],
[
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4.179989713098528,
-0.7953415911507377
],
[
0,
0,
11.396206380000002
]
] |
[
56,
56,
56,
49,
49,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.50326
| 0.8906
| 0
| 139
| 139
|
[
"Ba",
"In",
"O"
] |
mp-10225
|
mp-10225
|
NaVS2
|
# generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97969335
_cell_length_b 6.97969335
_cell_length_c 6.97969342
_cell_angle_alpha 29.64885799
_cell_angle_beta 29.64885799
_cell_angle_gamma 29.64885676
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na1 V1 S2'
_cell_volume 73.66568539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16621200 0.16621200 0.16621200 1
V V1 1 0.99775700 0.99775700 0.99775700 1
S S2 1 0.59772500 0.59772500 0.59772500 1
S S3 1 0.39830600 0.39830600 0.39830600 1
|
# generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57162008
_cell_length_b 3.57162008
_cell_length_c 20.00439116
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na3 V3 S6'
_cell_volume 220.99705267
_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 0.66666667 0.33333333 0.16712133 1.0
Na Na1 1 0.33333333 0.66666667 0.50045467 1.0
Na Na2 1 0.00000000 0.00000000 0.83378800 1.0
V V3 1 0.00000000 0.00000000 0.00224300 1.0
V V4 1 0.66666667 0.33333333 0.33557633 1.0
V V5 1 0.33333333 0.66666667 0.66890967 1.0
S S6 1 0.33333333 0.66666667 0.06894167 1.0
S S7 1 0.33333333 0.66666667 0.26836067 1.0
S S8 1 0.00000000 0.00000000 0.40227500 1.0
S S9 1 0.00000000 0.00000000 0.60169400 1.0
S S10 1 0.66666667 0.33333333 0.73560833 1.0
S S11 1 0.66666667 0.33333333 0.93502733 1.0
|
[
[
0.8407293452153047,
0.5080749888370409,
3.8031452042231586
],
[
5.0468292860562824,
3.0499324756159583,
1.8705219240865056
],
[
3.0233975156355615,
1.827119117167355,
2.536010174806075
],
[
2.0147013607641275,
1.2175373408883023,
6.347191489283982
]
] |
[
[
3.4527365789712863,
0,
0.9138274986110458
],
[
1.6054381930987491,
3.056788853013267,
0.9138274986110458
],
[
0,
0,
6.97969342
]
] |
[
11,
23,
16,
16
] |
[
1,
1,
1
] | -1.250903
| 0
| 0.03289
| 160
| 160
|
[
"Na",
"V",
"S"
] |
mp-1079553
|
mp-1079553
|
CeInRh
|
# generated using pymatgen
data_CeInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57726167
_cell_length_b 7.57726167
_cell_length_c 4.02648300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999710
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInRh
_chemical_formula_sum 'Ce3 In3 Rh3'
_cell_volume 200.20784200
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.41369100 0.00000000 0.50000000 1
Ce Ce1 1 0.00000000 0.41369100 0.50000000 1
Ce Ce2 1 0.58630900 0.58630900 0.50000000 1
In In3 1 0.75011100 0.00000000 0.00000000 1
In In4 1 0.00000000 0.75011100 0.00000000 1
In In5 1 0.24988900 0.24988900 0.00000000 1
Rh Rh6 1 0.33333300 0.66666700 0.00000000 1
Rh Rh7 1 0.66666700 0.33333300 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57726167
_cell_length_b 7.57726167
_cell_length_c 4.02648300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInRh
_chemical_formula_sum 'Ce3 In3 Rh3'
_cell_volume 200.20783626
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.41369100 0.00000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.41369100 0.50000000 1.0
Ce Ce2 1 0.58630900 0.58630900 0.50000000 1.0
In In3 1 0.75011100 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.75011100 0.00000000 1.0
In In5 1 0.24988900 0.24988900 0.00000000 1.0
Rh Rh6 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh7 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0132415000000012,
3.8474190447120638,
2.221308161502642
],
[
2.0132415000000026,
6.562101289101931,
-0.6539862096138159
],
[
2.013241500000001,
2.7146822443898673,
-1.5673226161643978
],
[
4.026483000000001,
1.6397969290323933,
0.9467370877297366
],
[
1.8486461560359872e-31,
2.254248687696901e-16,
5.68378732854537
],
[
4.026483000000002,
4.922304360069538,
-2.8418939134128913
],
[
4.026483000000002,
4.374734192734621,
-2.214251904715481e-7
],
[
4.026483000000001,
2.1873670963673115,
3.788630724287405
],
[
2.0132415,
0,
1.232754879442808e-16
]
] |
[
[
4.026483,
0,
2.465509758885616e-16
],
[
2.512345559464384e-15,
6.562101289101931,
-3.788631167137786
],
[
0,
0,
7.57726167
]
] |
[
58,
58,
58,
49,
49,
49,
45,
45,
45
] |
[
1,
1,
1
] | -0.702039
| 0
| 0
| 189
| 189
|
[
"Ce",
"In",
"Rh"
] |
mp-6996
|
mp-6996
|
SmB6
|
# generated using pymatgen
data_SmB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11969500
_cell_length_b 4.11969500
_cell_length_c 4.11969500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmB6
_chemical_formula_sum 'Sm1 B6'
_cell_volume 69.91899757
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.19940900 0.50000000 0.50000000 1
B B2 1 0.50000000 0.50000000 0.80059100 1
B B3 1 0.50000000 0.50000000 0.19940900 1
B B4 1 0.50000000 0.19940900 0.50000000 1
B B5 1 0.50000000 0.80059100 0.50000000 1
B B6 1 0.80059100 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SmB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11969500
_cell_length_b 4.11969500
_cell_length_c 4.11969500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmB6
_chemical_formula_sum 'Sm1 B6'
_cell_volume 69.91899757
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.19940900 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.80059100 1.0
B B3 1 0.50000000 0.50000000 0.19940900 1.0
B B4 1 0.50000000 0.19940900 0.50000000 1.0
B B5 1 0.50000000 0.80059100 0.50000000 1.0
B B6 1 0.80059100 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0.8215042602549999,
2.0598475,
2.0598475
],
[
2.0598475,
2.0598475,
3.2981907397450008
],
[
2.0598475,
2.0598475,
0.8215042602550003
],
[
2.0598475,
0.821504260255,
2.0598475
],
[
2.0598475,
3.2981907397450003,
2.0598475000000005
],
[
3.2981907397450003,
2.0598475,
2.0598475000000005
]
] |
[
[
4.119695,
0,
2.522585647606678e-16
],
[
-2.522585647606678e-16,
4.119695,
2.522585647606678e-16
],
[
0,
0,
4.119695
]
] |
[
62,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.454998
| 0
| 0
| 221
| 221
|
[
"Sm",
"B"
] |
mp-1101753
|
mp-1101753
|
ZrPRh
|
# generated using pymatgen
data_ZrPRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81829600
_cell_length_b 6.53686400
_cell_length_c 7.45881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPRh
_chemical_formula_sum 'Zr4 P4 Rh4'
_cell_volume 186.16957311
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.02679800 0.82011000 1
Zr Zr1 1 0.25000000 0.52679800 0.67989000 1
Zr Zr2 1 0.75000000 0.97320200 0.17989000 1
Zr Zr3 1 0.75000000 0.47320200 0.32011000 1
P P4 1 0.25000000 0.76149300 0.37764000 1
P P5 1 0.25000000 0.26149300 0.12236000 1
P P6 1 0.75000000 0.23850700 0.62236000 1
P P7 1 0.75000000 0.73850700 0.87764000 1
Rh Rh8 1 0.25000000 0.14435800 0.43822000 1
Rh Rh9 1 0.25000000 0.64435800 0.06178000 1
Rh Rh10 1 0.75000000 0.85564200 0.56178000 1
Rh Rh11 1 0.75000000 0.35564200 0.93822000 1
|
# generated using pymatgen
data_ZrPRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81829600
_cell_length_b 6.53686400
_cell_length_c 7.45881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPRh
_chemical_formula_sum 'Zr4 P4 Rh4'
_cell_volume 186.16957311
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.02679800 0.17989000 1.0
Zr Zr1 1 0.25000000 0.52679800 0.32011000 1.0
Zr Zr2 1 0.75000000 0.97320200 0.82011000 1.0
Zr Zr3 1 0.75000000 0.47320200 0.67989000 1.0
P P4 1 0.25000000 0.76149300 0.62236000 1.0
P P5 1 0.25000000 0.26149300 0.87764000 1.0
P P6 1 0.75000000 0.23850700 0.37764000 1.0
P P7 1 0.75000000 0.73850700 0.12236000 1.0
Rh Rh8 1 0.25000000 0.14435800 0.56178000 1.0
Rh Rh9 1 0.25000000 0.64435800 0.93822000 1.0
Rh Rh10 1 0.75000000 0.85564200 0.43822000 1.0
Rh Rh11 1 0.75000000 0.35564200 0.06178000 1.0
|
[
[
0.954574,
0.17517488147199997,
6.11704630932
],
[
0.9545739999999998,
3.443606881472,
5.07117169068
],
[
2.8637219999999997,
6.361689118528,
1.3417656906800006
],
[
2.863722,
3.093257118528,
2.3876403093200005
],
[
0.9545739999999997,
4.977776177951999,
2.81674576368
],
[
0.9545739999999999,
1.7093441779519998,
0.9126602363200002
],
[
2.863722,
1.5590878220479998,
4.642066236320001
],
[
2.8637219999999997,
4.827519822048,
6.54615176368
],
[
0.9545739999999999,
0.9436486133119999,
3.26860059464
],
[
0.9545739999999998,
4.212080613312,
0.4608054053600003
],
[
2.8637219999999997,
5.593215386688,
4.19021140536
],
[
2.863722,
2.324783386688,
6.9980065946400005
]
] |
[
[
3.818296,
0,
2.338031987298571e-16
],
[
-4.0026747870307816e-16,
6.536864,
4.0026747870307816e-16
],
[
0,
0,
7.458812
]
] |
[
40,
40,
40,
40,
15,
15,
15,
15,
45,
45,
45,
45
] |
[
1,
1,
1
] | -1.278112
| 0
| 0
| 62
| 62
|
[
"P",
"Rh",
"Zr"
] |
mp-1111647
|
mp-1111647
|
K2NaErCl6
|
# generated using pymatgen
data_K2NaErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55080158
_cell_length_b 7.55080158
_cell_length_c 7.55080158
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaErCl6
_chemical_formula_sum 'K2 Na1 Er1 Cl6'
_cell_volume 304.41368762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75609200 0.24390800 0.24390800 1
Cl Cl5 1 0.24390800 0.24390800 0.75609200 1
Cl Cl6 1 0.24390800 0.75609200 0.75609200 1
Cl Cl7 1 0.24390800 0.75609200 0.24390800 1
Cl Cl8 1 0.75609200 0.24390800 0.75609200 1
Cl Cl9 1 0.75609200 0.75609200 0.24390800 1
|
# generated using pymatgen
data_K2NaErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67844600
_cell_length_b 10.67844600
_cell_length_c 10.67844600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaErCl6
_chemical_formula_sum 'K8 Na4 Er4 Cl24'
_cell_volume 1217.65475088
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Er Er12 1 0.00000000 0.00000000 0.00000000 1.0
Er Er13 1 0.00000000 0.50000000 0.50000000 1.0
Er Er14 1 0.50000000 0.00000000 0.50000000 1.0
Er Er15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24390800 0.00000000 1.0
Cl Cl17 1 0.74390800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75609200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74390800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25609200 1.0
Cl Cl21 1 0.75609200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74390800 0.50000000 1.0
Cl Cl23 1 0.74390800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25609200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24390800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75609200 1.0
Cl Cl27 1 0.75609200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24390800 0.50000000 1.0
Cl Cl29 1 0.24390800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75609200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24390800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75609200 1.0
Cl Cl33 1 0.25609200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74390800 0.00000000 1.0
Cl Cl35 1 0.24390800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25609200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74390800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25609200 1.0
Cl Cl39 1 0.25609200 0.50000000 0.00000000 1.0
|
[
[
2.1797286624052266,
1.541300918333419,
3.775400790000003
],
[
6.539185987215678,
4.623902755000253,
11.32620237
],
[
4.359457324810451,
3.0826018366668353,
7.550801580000002
],
[
0,
0,
0
],
[
3.243035179585094,
4.661461175778202,
5.617101701774642
],
[
2.1266130343597354,
1.503742497555469,
7.55080158
],
[
5.475879470035811,
1.503742497555469,
9.48450145822536
],
[
3.243035179585094,
4.661461175778202,
9.484501458225362
],
[
5.475879470035811,
1.503742497555469,
5.617101701774642
],
[
6.592301615261169,
4.661461175778202,
7.550801580000002
]
] |
[
[
6.539185987215678,
0,
3.775400789999999
],
[
2.1797286624052257,
6.165203673333671,
3.7754007900000004
],
[
0,
0,
7.55080158
]
] |
[
19,
19,
11,
68,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.430864
| 4.9878
| 0.023496
| 225
| 225
|
[
"Cl",
"Er",
"K",
"Na"
] |
mp-1105351
|
mp-1105351
|
HoCrTeO6
|
# generated using pymatgen
data_HoCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19590055
_cell_length_b 5.19574461
_cell_length_c 9.73057700
_cell_angle_alpha 90.00185226
_cell_angle_beta 89.99907256
_cell_angle_gamma 119.99901423
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCrTeO6
_chemical_formula_sum 'Ho2 Cr2 Te2 O12'
_cell_volume 227.50040033
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1
Cr Cr2 1 0.33331100 0.66665500 0.25000000 1
Cr Cr3 1 0.66668900 0.33334500 0.75000000 1
Te Te4 1 0.33333200 0.66666600 0.75000000 1
Te Te5 1 0.66666800 0.33333400 0.25000000 1
O O6 1 0.36343000 0.35338800 0.13883000 1
O O7 1 0.64658100 0.01001000 0.13883400 1
O O8 1 0.98996500 0.63655300 0.13883300 1
O O9 1 0.63657000 0.64661200 0.86117000 1
O O10 1 0.35341900 0.98999000 0.86116600 1
O O11 1 0.01003500 0.36344700 0.86116700 1
O O12 1 0.64658100 0.63657200 0.36116600 1
O O13 1 0.36343000 0.01004200 0.36117000 1
O O14 1 0.98996500 0.35341200 0.36116700 1
O O15 1 0.35341900 0.36342800 0.63883400 1
O O16 1 0.63657000 0.98995800 0.63883000 1
O O17 1 0.01003500 0.64658800 0.63883300 1
|
# generated using pymatgen
data_HoCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19582258
_cell_length_b 5.19582258
_cell_length_c 9.73057700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCrTeO6
_chemical_formula_sum 'Ho2 Cr2 Te2 O12'
_cell_volume 227.49814052
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.33333333 0.66666667 0.25000000 1.0
Cr Cr3 1 0.66666667 0.33333333 0.75000000 1.0
Te Te4 1 0.33333333 0.66666667 0.75000000 1.0
Te Te5 1 0.66666667 0.33333333 0.25000000 1.0
O O6 1 0.36343000 0.35338800 0.13883000 1.0
O O7 1 0.64661200 0.01004200 0.13883000 1.0
O O8 1 0.98995800 0.63657000 0.13883000 1.0
O O9 1 0.63657000 0.64661200 0.86117000 1.0
O O10 1 0.35338800 0.98995800 0.86117000 1.0
O O11 1 0.01004200 0.36343000 0.86117000 1.0
O O12 1 0.64661200 0.63657000 0.36117000 1.0
O O13 1 0.36343000 0.01004200 0.36117000 1.0
O O14 1 0.98995800 0.35338800 0.36117000 1.0
O O15 1 0.35338800 0.36343000 0.63883000 1.0
O O16 1 0.63657000 0.98995800 0.63883000 1.0
O O17 1 0.01004200 0.64661200 0.63883000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.8652885
],
[
2.5980019789866478,
1.4998973316427295,
7.297932830879152
],
[
5.1960039579732955,
2.999794663285459,
2.4326444117583033
],
[
2.5980019789866478,
1.4998973316427295,
2.432644330879152
],
[
5.1960039579732955,
2.999794663285459,
7.297932911758304
],
[
5.9317470485706485,
4.45450608791512,
8.379710029244256
],
[
6.0881160824143725,
1.6353185620247568,
8.379589615810158
],
[
3.5683383893863043,
2.909446847616628,
8.379675705239585
],
[
1.8622588883892939,
0.04518590701306881,
1.3508672133931985
],
[
1.7058898545455703,
2.8643734329034327,
1.3509876268272973
],
[
4.2256675475736385,
1.5902451473115615,
1.3509015373978708
],
[
4.460437040985957,
4.454654577750953,
6.216276212747952
],
[
6.8236892476798845,
2.909554840224506,
6.216155867848923
],
[
4.3038803971510315,
1.6353995564806654,
6.216190039832738
],
[
3.3335688959739853,
0.04503741717723627,
3.5143010298895008
],
[
0.9703166892800582,
1.5901371547036829,
3.514421374788532
],
[
3.4901255398089113,
2.8642924384475243,
3.5143872028047167
]
] |
[
[
5.195899998166112,
0,
-0.00008386278962588462
],
[
2.5981059387938306,
4.499691994928189,
0.00008410542708095779
],
[
0,
0,
9.730577
]
] |
[
67,
67,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.546043
| 2.6401
| 0
| 163
| 163
|
[
"Cr",
"Ho",
"O",
"Te"
] |
mp-1185831
|
mp-1185831
|
Mg5Pb
|
# generated using pymatgen
data_Mg5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13055426
_cell_length_b 6.13055426
_cell_length_c 7.66856186
_cell_angle_alpha 75.16206702
_cell_angle_beta 75.16206702
_cell_angle_gamma 31.60004221
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Pb
_chemical_formula_sum 'Mg5 Pb1'
_cell_volume 145.57300915
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99729500 0.99729500 0.99520400 1
Mg Mg1 1 0.28071900 0.28071900 0.93956300 1
Mg Mg2 1 0.66812900 0.66812900 0.67080800 1
Mg Mg3 1 0.94237600 0.94237600 0.61423700 1
Mg Mg4 1 0.33403700 0.33403700 0.33479100 1
Pb Pb5 1 0.61078000 0.61078000 0.27873100 1
|
# generated using pymatgen
data_Mg5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.79785801
_cell_length_b 3.33846200
_cell_length_c 7.66856186
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.43477212
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Pb
_chemical_formula_sum 'Mg10 Pb2'
_cell_volume 291.14601865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99729500 0.00000000 0.00479600 1.0
Mg Mg1 1 0.78071900 0.50000000 0.06043700 1.0
Mg Mg2 1 0.66812900 0.00000000 0.32919200 1.0
Mg Mg3 1 0.94237600 0.00000000 0.38576300 1.0
Mg Mg4 1 0.83403700 0.50000000 0.66520900 1.0
Mg Mg5 1 0.49729500 0.50000000 0.00479600 1.0
Mg Mg6 1 0.28071900 0.00000000 0.06043700 1.0
Mg Mg7 1 0.16812900 0.50000000 0.32919200 1.0
Mg Mg8 1 0.44237600 0.50000000 0.38576300 1.0
Mg Mg9 1 0.33403700 0.00000000 0.66520900 1.0
Pb Pb10 1 0.61078000 0.00000000 0.72126900 1.0
Pb Pb11 1 0.11078000 0.50000000 0.72126900 1.0
|
[
[
-3.732716587702641e-16,
0.030762226267643984,
7.6232900194702715
],
[
1.6692310012893141,
2.493741862549112,
6.51657751944256
],
[
1.1073521012981946e-16,
3.774155561430476,
4.102092320699879
],
[
-4.625731676379396e-17,
0.6553207121799439,
4.529381081795827
],
[
1.6692310012893141,
1.887390520538662,
2.0462589847982056
],
[
-2.555260666794204e-16,
4.426348875376185,
0.9153557142272007
]
] |
[
[
3.3384620025786282,
0,
2.04421840276649e-16
],
[
-1.6692310012893146,
5.686178607697683,
-1.5699478464267762
],
[
0,
0,
7.66856186
]
] |
[
12,
12,
12,
12,
12,
82
] |
[
1,
1,
1
] | 0.006558
| 0
| 0.048951
| 8
| 8
|
[
"Mg",
"Pb"
] |
mp-8470
|
mp-8470
|
NaPrO2
|
# generated using pymatgen
data_NaPrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57665864
_cell_length_b 6.57665864
_cell_length_c 6.57665864
_cell_angle_alpha 137.22301860
_cell_angle_beta 137.22301860
_cell_angle_gamma 62.09509034
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrO2
_chemical_formula_sum 'Na2 Pr2 O4'
_cell_volume 129.64980214
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Pr Pr2 1 0.25000000 0.75000000 0.50000000 1
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.28290400 0.28290400 0.00000000 1
O O5 1 0.03290400 0.53290400 0.50000000 1
O O6 1 0.71709600 0.71709600 0.00000000 1
O O7 1 0.46709600 0.96709600 0.50000000 1
|
# generated using pymatgen
data_NaPrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79688000
_cell_length_b 4.79688000
_cell_length_c 11.26896801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrO2
_chemical_formula_sum 'Na4 Pr4 O8'
_cell_volume 259.29960480
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.75000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.00000000 0.50000000 0.25000000 1.0
Pr Pr4 1 0.00000000 0.50000000 0.75000000 1.0
Pr Pr5 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.25000000 1.0
Pr Pr7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.71709600 1.0
O O9 1 0.00000000 0.50000000 0.96709600 1.0
O O10 1 0.50000000 0.50000000 0.78290400 1.0
O O11 1 0.00000000 0.50000000 0.53290400 1.0
O O12 1 0.50000000 0.50000000 0.21709600 1.0
O O13 1 0.50000000 0.00000000 0.46709600 1.0
O O14 1 0.00000000 0.00000000 0.28290400 1.0
O O15 1 0.50000000 0.00000000 0.03290400 1.0
|
[
[
0,
0,
0
],
[
3.1785942835092187,
1.1034122906217925,
1.5389563463507787
],
[
0.6027538087085939,
3.310236871865377,
1.5389563462127511
],
[
1.8906740461089062,
2.2068245812435845,
-1.7493729737182355
],
[
1.069758500680788,
1.24863900266427,
2.7313168482675527
],
[
-0.21816173671952427,
2.3520512932860624,
-0.5570124718014609
],
[
2.711589591537024,
3.1650101598228986,
0.346595844295976
],
[
1.423669354136712,
4.2684224504446915,
3.634925164226962
]
] |
[
[
4.466514520909531,
0,
-1.7493729735802084
],
[
-0.6851664286917184,
4.413649162487169,
-1.749372973856263
],
[
0,
0,
6.576658640000001
]
] |
[
11,
11,
59,
59,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.958585
| 3.2002
| 0
| 141
| 141
|
[
"Na",
"Pr",
"O"
] |
mp-813
|
mp-813
|
ScAl2
|
# generated using pymatgen
data_ScAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36431710
_cell_length_b 5.36431710
_cell_length_c 5.36431710
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAl2
_chemical_formula_sum 'Sc2 Al4'
_cell_volume 109.15115355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62500000 0.12500000 0.62500000 1
Al Al3 1 0.62500000 0.62500000 0.12500000 1
Al Al4 1 0.12500000 0.62500000 0.62500000 1
Al Al5 1 0.62500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_ScAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58629000
_cell_length_b 7.58629000
_cell_length_c 7.58629000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAl2
_chemical_formula_sum 'Sc8 Al16'
_cell_volume 436.60461346
_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
Sc Sc0 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc2 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc4 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc6 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.00000000 0.50000000 0.00000000 1.0
Al Al8 1 0.37500000 0.37500000 0.12500000 1.0
Al Al9 1 0.12500000 0.87500000 0.87500000 1.0
Al Al10 1 0.37500000 0.62500000 0.87500000 1.0
Al Al11 1 0.12500000 0.12500000 0.12500000 1.0
Al Al12 1 0.37500000 0.87500000 0.62500000 1.0
Al Al13 1 0.12500000 0.37500000 0.37500000 1.0
Al Al14 1 0.37500000 0.12500000 0.37500000 1.0
Al Al15 1 0.12500000 0.62500000 0.62500000 1.0
Al Al16 1 0.87500000 0.37500000 0.62500000 1.0
Al Al17 1 0.62500000 0.87500000 0.37500000 1.0
Al Al18 1 0.87500000 0.62500000 0.37500000 1.0
Al Al19 1 0.62500000 0.12500000 0.62500000 1.0
Al Al20 1 0.87500000 0.87500000 0.12500000 1.0
Al Al21 1 0.62500000 0.37500000 0.87500000 1.0
Al Al22 1 0.87500000 0.12500000 0.87500000 1.0
Al Al23 1 0.62500000 0.62500000 0.12500000 1.0
|
[
[
4.645634882555269,
3.284959928371601,
8.046475650000001
],
[
0,
0,
0
],
[
2.322817441277635,
1.6424799641858014,
4.023237825000001
],
[
3.097089921703513,
3.8324532497668686,
5.364317100000002
],
[
2.322817441277635,
1.642479964185801,
6.705396375000001
],
[
4.645634882555268,
1.6424799641858014,
5.364317100000001
]
] |
[
[
4.645634882555269,
0,
2.6821585500000005
],
[
1.5485449608517565,
4.379946571162135,
2.6821585500000005
],
[
0,
0,
5.3643171
]
] |
[
21,
21,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.486889
| 0
| 0
| 227
| 227
|
[
"Sc",
"Al"
] |
mp-1187603
|
mp-1187603
|
TmSbRh2
|
# generated using pymatgen
data_TmSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68077961
_cell_length_b 4.68077961
_cell_length_c 4.68077961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSbRh2
_chemical_formula_sum 'Tm1 Sb1 Rh2'
_cell_volume 72.51695849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 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_TmSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61962201
_cell_length_b 6.61962201
_cell_length_c 6.61962201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSbRh2
_chemical_formula_sum 'Tm4 Sb4 Rh8'
_cell_volume 290.06783488
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.00000000 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
|
[
[
0,
0,
0
],
[
2.7024493678508117,
1.9109202738206075,
4.68077961
],
[
4.053674051776217,
2.8663804107309105,
7.021169415
],
[
1.3512246839254074,
0.9554601369103031,
2.3403898050000014
]
] |
[
[
4.053674051776217,
0,
2.3403898050000005
],
[
1.3512246839254056,
3.821840547641214,
2.340389805
],
[
0,
0,
4.680779609999999
]
] |
[
69,
51,
45,
45
] |
[
1,
1,
1
] | -0.756657
| 0
| 0.06968
| 225
| 225
|
[
"Rh",
"Sb",
"Tm"
] |
mp-1227331
|
mp-1227331
|
Ce4Ni3Bi8
|
# generated using pymatgen
data_Ce4Ni3Bi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58797800
_cell_length_b 4.58797800
_cell_length_c 19.16566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Ni3Bi8
_chemical_formula_sum 'Ce4 Ni3 Bi8'
_cell_volume 403.42840969
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.11053100 1
Ce Ce1 1 0.50000000 0.00000000 0.61257400 1
Ce Ce2 1 0.00000000 0.50000000 0.88946900 1
Ce Ce3 1 0.00000000 0.50000000 0.38742600 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1
Bi Bi7 1 0.50000000 0.50000000 0.75096200 1
Bi Bi8 1 0.50000000 0.50000000 0.24903800 1
Bi Bi9 1 0.00000000 0.00000000 0.75038800 1
Bi Bi10 1 0.00000000 0.00000000 0.24961200 1
Bi Bi11 1 0.50000000 0.00000000 0.92903300 1
Bi Bi12 1 0.50000000 0.00000000 0.42473300 1
Bi Bi13 1 0.00000000 0.50000000 0.07096700 1
Bi Bi14 1 0.00000000 0.50000000 0.57526700 1
|
# generated using pymatgen
data_Ce4Ni3Bi8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58797800
_cell_length_b 4.58797800
_cell_length_c 19.16566200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Ni3Bi8
_chemical_formula_sum 'Ce4 Ni3 Bi8'
_cell_volume 403.42840969
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.00000000 0.11053100 1.0
Ce Ce1 1 0.50000000 0.00000000 0.61257400 1.0
Ce Ce2 1 0.00000000 0.50000000 0.88946900 1.0
Ce Ce3 1 0.00000000 0.50000000 0.38742600 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.75096200 1.0
Bi Bi8 1 0.50000000 0.50000000 0.24903800 1.0
Bi Bi9 1 0.00000000 0.00000000 0.75038800 1.0
Bi Bi10 1 0.00000000 0.00000000 0.24961200 1.0
Bi Bi11 1 0.50000000 0.00000000 0.92903300 1.0
Bi Bi12 1 0.50000000 0.00000000 0.42473300 1.0
Bi Bi13 1 0.00000000 0.50000000 0.07096700 1.0
Bi Bi14 1 0.00000000 0.50000000 0.57526700 1.0
|
[
[
2.293989,
0,
2.1183997865220006
],
[
2.293989,
0,
11.740386233988
],
[
-1.4046631430646188e-16,
2.293989,
17.047262213478
],
[
-1.4046631430646188e-16,
2.293989,
7.425275766012001
],
[
2.293989,
2.293989,
9.582831
],
[
0,
0,
0
],
[
0,
0,
9.582831
],
[
2.293989,
2.293989,
14.392683866844001
],
[
2.293989,
2.293989,
4.772978133156001
],
[
0,
0,
14.381682776856001
],
[
0,
0,
4.783979223144001
],
[
2.293989,
0,
17.805532464846
],
[
2.293989,
0,
8.140289118246
],
[
-1.4046631430646188e-16,
2.293989,
1.3601295351540004
],
[
-1.4046631430646188e-16,
2.293989,
11.025372881754
]
] |
[
[
4.587978,
0,
2.8093262861292376e-16
],
[
-2.8093262861292376e-16,
4.587978,
2.8093262861292376e-16
],
[
0,
0,
19.165662
]
] |
[
58,
58,
58,
58,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.514682
| 0
| 0
| 115
| 115
|
[
"Bi",
"Ce",
"Ni"
] |
mvc-7386
|
mvc-7386
|
ZnMo2O7
|
# generated using pymatgen
data_ZnMo2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89743700
_cell_length_b 6.38346200
_cell_length_c 7.96974583
_cell_angle_alpha 74.32402073
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnMo2O7
_chemical_formula_sum 'Zn2 Mo4 O14'
_cell_volume 386.83459335
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18102800 0.07534000 0.33920400 1
Zn Zn1 1 0.68102800 0.92466000 0.66079600 1
Mo Mo2 1 0.12101700 0.92247300 0.79947000 1
Mo Mo3 1 0.62101700 0.07752700 0.20053000 1
Mo Mo4 1 0.68365900 0.38396600 0.77273800 1
Mo Mo5 1 0.18365900 0.61603400 0.22726200 1
O O6 1 0.36808700 0.58625500 0.34544900 1
O O7 1 0.86808700 0.41374500 0.65455100 1
O O8 1 0.71316900 0.05151200 0.41043200 1
O O9 1 0.21316900 0.94848800 0.58956800 1
O O10 1 0.07227300 0.36048100 0.28447100 1
O O11 1 0.57227300 0.63951900 0.71552900 1
O O12 1 0.39861200 0.13160800 0.21117100 1
O O13 1 0.89861200 0.86839200 0.78882900 1
O O14 1 0.06488200 0.83533300 0.27230600 1
O O15 1 0.56488200 0.16466700 0.72769400 1
O O16 1 0.22897200 0.70198300 0.98161200 1
O O17 1 0.72897200 0.29801700 0.01838800 1
O O18 1 0.14324600 0.16413500 0.85300700 1
O O19 1 0.64324600 0.83586500 0.14699300 1
|
# generated using pymatgen
data_ZnMo2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38346200
_cell_length_b 7.89743700
_cell_length_c 7.96974583
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.67597927
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnMo2O7
_chemical_formula_sum 'Zn2 Mo4 O14'
_cell_volume 386.83459331
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07534000 0.81897200 0.66079600 1.0
Zn Zn1 1 0.92466000 0.31897200 0.33920400 1.0
Mo Mo2 1 0.92247300 0.87898300 0.20053000 1.0
Mo Mo3 1 0.07752700 0.37898300 0.79947000 1.0
Mo Mo4 1 0.38396600 0.31634100 0.22726200 1.0
Mo Mo5 1 0.61603400 0.81634100 0.77273800 1.0
O O6 1 0.58625500 0.63191300 0.65455100 1.0
O O7 1 0.41374500 0.13191300 0.34544900 1.0
O O8 1 0.05151200 0.28683100 0.58956800 1.0
O O9 1 0.94848800 0.78683100 0.41043200 1.0
O O10 1 0.36048100 0.92772700 0.71552900 1.0
O O11 1 0.63951900 0.42772700 0.28447100 1.0
O O12 1 0.13160800 0.60138800 0.78882900 1.0
O O13 1 0.86839200 0.10138800 0.21117100 1.0
O O14 1 0.83533300 0.93511800 0.72769400 1.0
O O15 1 0.16466700 0.43511800 0.27230600 1.0
O O16 1 0.70198300 0.77102800 0.01838800 1.0
O O17 1 0.29801700 0.27102800 0.98161200 1.0
O O18 1 0.16413500 0.85675400 0.14699300 1.0
O O19 1 0.83586500 0.35675400 0.85300700 1.0
|
[
[
0.4630418869398546,
1.429657225236,
5.136430400307865
],
[
5.682987937056094,
5.3783757252359985,
1.1085242805971645
],
[
5.669546569831014,
0.9557241334289999,
0.007099865610814515
],
[
0.47648325416493353,
4.904442633428999,
6.237854815294215
],
[
2.359866487400428,
5.3991538819830005,
1.1489592184640602
],
[
3.786163336595519,
1.4504353819829996,
5.095995462440969
],
[
3.6031407144667438,
2.9069438930190006,
4.205437667659658
],
[
2.542889109529203,
6.855662393018999,
2.0395170132453715
],
[
0.3165942882936789,
5.632207247853,
4.60985966782926
],
[
5.8294355357022685,
1.683488747853,
1.63509501307577
],
[
2.2155269769838832,
0.5707714643009999,
5.080829825777166
],
[
3.930502847012064,
4.519489964300999,
1.1641248551278645
],
[
0.8088666930764584,
3.148013157444,
6.059770319782979
],
[
5.337163130919489,
7.096731657443999,
0.18518436112205017
],
[
5.133981530968008,
0.5124015074339998,
4.35876125706907
],
[
1.0120482930279404,
4.461120007434,
1.88619342383596
],
[
4.314408453938148,
1.8082919447639998,
-1.0642263788930957
],
[
1.8316213700577997,
5.757010444764,
7.309181059798124
],
[
1.0087786051615748,
1.1312762605020001,
0.8883982535324874
],
[
5.137251218834373,
5.079994760502,
5.356556427372543
]
] |
[
[
6.146029823995947,
0,
-1.724791149094971
],
[
-4.835785471758938e-16,
7.897437,
4.835785471758938e-16
],
[
0,
0,
7.96974583
]
] |
[
30,
30,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.859909
| 3.702
| 0.06196
| 4
| 4
|
[
"Mo",
"O",
"Zn"
] |
mp-867475
|
mp-867475
|
TaSnRu2
|
# generated using pymatgen
data_TaSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51599261
_cell_length_b 4.51599261
_cell_length_c 4.51599261
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSnRu2
_chemical_formula_sum 'Ta1 Sn1 Ru2'
_cell_volume 65.12454028
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TaSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38657800
_cell_length_b 6.38657800
_cell_length_c 6.38657800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSnRu2
_chemical_formula_sum 'Ta4 Sn4 Ru8'
_cell_volume 260.49816069
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.6073095490418603,
1.84364626277994,
4.515992610000001
],
[
3.91096432356279,
2.7654693941699087,
6.7739889149999994
],
[
1.3036547745209304,
0.9218231313899705,
2.257996305000001
]
] |
[
[
3.9109643235627902,
0,
2.2579963050000003
],
[
1.3036547745209293,
3.687292525559877,
2.2579963050000003
],
[
0,
0,
4.515992609999999
]
] |
[
73,
50,
44,
44
] |
[
1,
1,
1
] | -0.262328
| 0
| 0
| 225
| 225
|
[
"Ru",
"Sn",
"Ta"
] |
mp-1188653
|
mp-1188653
|
Dy5Rh3
|
# generated using pymatgen
data_Dy5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28115100
_cell_length_b 8.29559747
_cell_length_c 8.29234156
_cell_angle_alpha 120.01298410
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Rh3
_chemical_formula_sum 'Dy10 Rh6'
_cell_volume 374.14322230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999900 0.33333800 0.66669600 1
Dy Dy1 1 0.49999900 0.66664200 0.33330400 1
Dy Dy2 1 0.99999900 0.66666200 0.33330400 1
Dy Dy3 1 0.99999900 0.33335800 0.66669600 1
Dy Dy4 1 0.75001900 0.25549100 0.00000000 1
Dy Dy5 1 0.74998800 0.74451100 0.74452800 1
Dy Dy6 1 0.74998800 0.99998200 0.25547200 1
Dy Dy7 1 0.25001900 0.74450900 0.00000000 1
Dy Dy8 1 0.24998800 0.25548900 0.25547200 1
Dy Dy9 1 0.24998800 0.00001800 0.74452800 1
Rh Rh10 1 0.75000000 0.60729400 0.00000000 1
Rh Rh11 1 0.75000400 0.39279000 0.39281000 1
Rh Rh12 1 0.75000400 0.99998000 0.60719000 1
Rh Rh13 1 0.25000000 0.39270600 0.00000000 1
Rh Rh14 1 0.25000400 0.60720900 0.60719000 1
Rh Rh15 1 0.25000400 0.00002000 0.39281000 1
|
# generated using pymatgen
data_Dy5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29234189
_cell_length_b 8.29234189
_cell_length_c 6.28115100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Rh3
_chemical_formula_sum 'Dy10 Rh6'
_cell_volume 374.04535374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.50000000 1.0
Dy Dy2 1 0.66666667 0.33333333 0.00000000 1.0
Dy Dy3 1 0.33333333 0.66666667 0.00000000 1.0
Dy Dy4 1 0.25542900 0.25542900 0.25000000 1.0
Dy Dy5 1 0.74457100 0.00000000 0.25000000 1.0
Dy Dy6 1 0.00000000 0.74457100 0.25000000 1.0
Dy Dy7 1 0.74457100 0.74457100 0.75000000 1.0
Dy Dy8 1 0.25542900 0.00000000 0.75000000 1.0
Dy Dy9 1 0.00000000 0.25542900 0.75000000 1.0
Rh Rh10 1 0.60723200 0.60723200 0.25000000 1.0
Rh Rh11 1 0.39276800 0.00000000 0.25000000 1.0
Rh Rh12 1 0.00000000 0.39276800 0.25000000 1.0
Rh Rh13 1 0.39276800 0.39276800 0.75000000 1.0
Rh Rh14 1 0.60723200 0.00000000 0.75000000 1.0
Rh Rh15 1 0.00000000 0.60723200 0.75000000 1.0
|
[
[
3.140581781150999,
4.78883867299461,
0.002170598445155209
],
[
3.1405817811509995,
2.394419336497305,
4.147256079222577
],
[
0.000006281151000034003,
2.394419336497305,
4.147256079222578
],
[
0.000006281150999887387,
4.78883867299461,
0.0021705984451547483
],
[
1.570168408131,
5.348000237388816,
3.089285506363727
],
[
1.570363123812,
1.8352434055870797,
-1.058328210565669
],
[
1.5703631238119995,
0.00012929864417138254,
2.118535772696518
],
[
4.7107439081310005,
1.8352577721030998,
1.0601411713040068
],
[
4.710938623812001,
5.348014603904835,
5.207754888233403
],
[
4.710938623812001,
7.183128710847744,
2.030890904971215
],
[
1.5702877499999999,
2.820908519875532,
1.629504752880185
],
[
1.570262625396,
4.361746095943586,
-2.5154534988697757
],
[
1.5702626253959995,
0.00014366516018998198,
5.035109860349954
],
[
4.71086325,
4.362349489616383,
2.519921924787549
],
[
4.710838125396,
2.821519096806339,
6.664884325964186
],
[
4.710838125396,
7.183114344331726,
-0.8856831826822199
]
] |
[
[
6.281151,
0,
3.8460957335555986e-16
],
[
-4.3984769643869307e-16,
7.183258009491915,
-4.142914882332267
],
[
0,
0,
8.29234156
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.717273
| 0
| 0.011884
| 193
| 193
|
[
"Dy",
"Rh"
] |
mp-1218750
|
mp-1218750
|
Sr2NbInO6
|
# generated using pymatgen
data_Sr2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85388107
_cell_length_b 5.85388107
_cell_length_c 5.85388107
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbInO6
_chemical_formula_sum 'Sr2 Nb1 In1 O6'
_cell_volume 141.84586711
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.24170700 0.75829300 0.75829300 1
O O5 1 0.75829300 0.24170700 0.24170700 1
O O6 1 0.75829300 0.75829300 0.24170700 1
O O7 1 0.24170700 0.24170700 0.75829300 1
O O8 1 0.75829300 0.24170700 0.75829300 1
O O9 1 0.24170700 0.75829300 0.24170700 1
|
# generated using pymatgen
data_Sr2NbInO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27863800
_cell_length_b 8.27863800
_cell_length_c 8.27863800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbInO6
_chemical_formula_sum 'Sr8 Nb4 In4 O24'
_cell_volume 567.38346881
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.75829300 0.00000000 1.0
O O17 1 0.00000000 0.24170700 0.00000000 1.0
O O18 1 0.75829300 0.00000000 0.00000000 1.0
O O19 1 0.74170700 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.25829300 1.0
O O21 1 0.00000000 0.50000000 0.74170700 1.0
O O22 1 0.00000000 0.25829300 0.50000000 1.0
O O23 1 0.00000000 0.74170700 0.50000000 1.0
O O24 1 0.75829300 0.50000000 0.50000000 1.0
O O25 1 0.74170700 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.75829300 1.0
O O27 1 0.00000000 0.00000000 0.24170700 1.0
O O28 1 0.50000000 0.75829300 0.50000000 1.0
O O29 1 0.50000000 0.24170700 0.50000000 1.0
O O30 1 0.25829300 0.00000000 0.50000000 1.0
O O31 1 0.24170700 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.75829300 1.0
O O33 1 0.50000000 0.50000000 0.24170700 1.0
O O34 1 0.50000000 0.25829300 0.00000000 1.0
O O35 1 0.50000000 0.74170700 0.00000000 1.0
O O36 1 0.25829300 0.50000000 0.00000000 1.0
O O37 1 0.24170700 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.25829300 1.0
O O39 1 0.50000000 0.00000000 0.74170700 1.0
|
[
[
1.6898699057842756,
1.1949184697031363,
2.9269405350000004
],
[
5.069609717352831,
3.584755409109403,
8.780821605
],
[
0,
0,
0
],
[
3.3797398115685535,
2.3898369394062704,
5.853881069999999
],
[
4.25270294671803,
1.1552806342261432,
7.36589757321351
],
[
2.506776676419078,
3.624393244586395,
4.34186456678649
],
[
5.125666081867507,
3.6243932445863956,
5.853881070000001
],
[
1.6338135412696009,
1.1552806342261428,
5.85388107
],
[
4.25270294671803,
1.1552806342261432,
4.341864566786491
],
[
2.506776676419079,
3.624393244586395,
7.36589757321351
]
] |
[
[
5.06960971735283,
0,
2.926940535
],
[
1.689869905784278,
4.779673878812536,
2.926940535
],
[
0,
0,
5.853881069999999
]
] |
[
38,
38,
41,
49,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.935975
| 3.4571
| 0.047612
| 225
| 225
|
[
"In",
"Nb",
"O",
"Sr"
] |
mp-1570
|
mp-1570
|
YFe2
|
# generated using pymatgen
data_YFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15612507
_cell_length_b 5.15612507
_cell_length_c 5.15612507
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFe2
_chemical_formula_sum 'Y2 Fe4'
_cell_volume 96.92935694
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.25000000 0.25000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.62500000 0.62500000 0.12500000 1
Fe Fe3 1 0.62500000 0.12500000 0.62500000 1
Fe Fe4 1 0.12500000 0.62500000 0.62500000 1
Fe Fe5 1 0.62500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_YFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29186200
_cell_length_b 7.29186200
_cell_length_c 7.29186200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFe2
_chemical_formula_sum 'Y8 Fe16'
_cell_volume 387.71742830
_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
Y Y0 1 0.25000000 0.25000000 0.75000000 1.0
Y Y1 1 0.50000000 0.00000000 0.00000000 1.0
Y Y2 1 0.25000000 0.75000000 0.25000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
Y Y4 1 0.75000000 0.25000000 0.25000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.75000000 0.75000000 0.75000000 1.0
Y Y7 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.12500000 0.87500000 0.87500000 1.0
Fe Fe9 1 0.37500000 0.37500000 0.12500000 1.0
Fe Fe10 1 0.37500000 0.62500000 0.87500000 1.0
Fe Fe11 1 0.12500000 0.12500000 0.12500000 1.0
Fe Fe12 1 0.12500000 0.37500000 0.37500000 1.0
Fe Fe13 1 0.37500000 0.87500000 0.62500000 1.0
Fe Fe14 1 0.37500000 0.12500000 0.37500000 1.0
Fe Fe15 1 0.12500000 0.62500000 0.62500000 1.0
Fe Fe16 1 0.62500000 0.87500000 0.37500000 1.0
Fe Fe17 1 0.87500000 0.37500000 0.62500000 1.0
Fe Fe18 1 0.87500000 0.62500000 0.37500000 1.0
Fe Fe19 1 0.62500000 0.12500000 0.62500000 1.0
Fe Fe20 1 0.62500000 0.37500000 0.87500000 1.0
Fe Fe21 1 0.87500000 0.87500000 0.12500000 1.0
Fe Fe22 1 0.87500000 0.12500000 0.87500000 1.0
Fe Fe23 1 0.62500000 0.62500000 0.12500000 1.0
|
[
[
4.465335295709815,
3.157468867868049,
7.734187604999998
],
[
0,
0,
0
],
[
2.9768901971398765,
3.68371367917939,
5.156125069999998
],
[
2.2326676478549077,
1.5787344339340246,
3.867093802499998
],
[
2.2326676478549077,
1.5787344339340246,
6.4451563374999985
],
[
4.465335295709815,
1.578734433934024,
5.156125069999998
]
] |
[
[
4.465335295709816,
0,
2.578062534999999
],
[
1.488445098569938,
4.209958490490732,
2.578062534999999
],
[
0,
0,
5.156125069999999
]
] |
[
39,
39,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.062446
| 0
| 0
| 227
| 227
|
[
"Y",
"Fe"
] |
mp-5506
|
mp-5506
|
Ba(AlSi)2
|
# generated using pymatgen
data_Ba(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26170000
_cell_length_b 10.14121500
_cell_length_c 10.94422200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AlSi)2
_chemical_formula_sum 'Ba4 Al8 Si8'
_cell_volume 472.99631650
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.24778300 0.17476800 1
Ba Ba1 1 0.75000000 0.75221700 0.82523200 1
Ba Ba2 1 0.25000000 0.74778300 0.32523200 1
Ba Ba3 1 0.75000000 0.25221700 0.67476800 1
Al Al4 1 0.25000000 0.60068000 0.04735900 1
Al Al5 1 0.75000000 0.39932000 0.95264100 1
Al Al6 1 0.25000000 0.10068000 0.45264100 1
Al Al7 1 0.75000000 0.89932000 0.54735900 1
Al Al8 1 0.25000000 0.54163400 0.61866100 1
Al Al9 1 0.75000000 0.45836600 0.38133900 1
Al Al10 1 0.25000000 0.04163400 0.88133900 1
Al Al11 1 0.75000000 0.95836600 0.11866100 1
Si Si12 1 0.25000000 0.97601200 0.65598500 1
Si Si13 1 0.75000000 0.02398800 0.34401500 1
Si Si14 1 0.25000000 0.47601200 0.84401500 1
Si Si15 1 0.75000000 0.52398800 0.15598500 1
Si Si16 1 0.25000000 0.35476700 0.45866100 1
Si Si17 1 0.75000000 0.64523300 0.54133900 1
Si Si18 1 0.25000000 0.85476700 0.04133900 1
Si Si19 1 0.75000000 0.14523300 0.95866100 1
|
# generated using pymatgen
data_Ba(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26170000
_cell_length_b 10.14121500
_cell_length_c 10.94422200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AlSi)2
_chemical_formula_sum 'Ba4 Al8 Si8'
_cell_volume 472.99631650
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.24778300 0.82523200 1.0
Ba Ba1 1 0.75000000 0.75221700 0.17476800 1.0
Ba Ba2 1 0.25000000 0.74778300 0.67476800 1.0
Ba Ba3 1 0.75000000 0.25221700 0.32523200 1.0
Al Al4 1 0.25000000 0.60068000 0.95264100 1.0
Al Al5 1 0.75000000 0.39932000 0.04735900 1.0
Al Al6 1 0.25000000 0.10068000 0.54735900 1.0
Al Al7 1 0.75000000 0.89932000 0.45264100 1.0
Al Al8 1 0.25000000 0.54163400 0.38133900 1.0
Al Al9 1 0.75000000 0.45836600 0.61866100 1.0
Al Al10 1 0.25000000 0.04163400 0.11866100 1.0
Al Al11 1 0.75000000 0.95836600 0.88133900 1.0
Si Si12 1 0.25000000 0.97601200 0.34401500 1.0
Si Si13 1 0.75000000 0.02398800 0.65598500 1.0
Si Si14 1 0.25000000 0.47601200 0.15598500 1.0
Si Si15 1 0.75000000 0.52398800 0.84401500 1.0
Si Si16 1 0.25000000 0.35476700 0.54133900 1.0
Si Si17 1 0.75000000 0.64523300 0.45866100 1.0
Si Si18 1 0.25000000 0.85476700 0.95866100 1.0
Si Si19 1 0.75000000 0.14523300 0.04133900 1.0
|
[
[
1.0654249999999998,
2.512820676345,
1.9126997904960004
],
[
3.1962749999999995,
7.628394323655001,
9.031522209504
],
[
1.0654249999999996,
7.583428176345,
3.5594112095040007
],
[
3.196275,
2.5577868236550003,
7.384810790496001
],
[
1.0654249999999996,
6.0916250262,
0.5183074096980004
],
[
3.1962749999999995,
4.049589973800001,
10.425914590302
],
[
1.065425,
1.0210175262,
4.953803590302
],
[
3.1962749999999995,
9.120197473800001,
5.990418409698001
],
[
1.0654249999999996,
5.49282684531,
6.770763326742
],
[
3.1962749999999995,
4.64838815469,
4.173458673258001
],
[
1.065425,
0.42221934531,
9.645569673258
],
[
3.1962749999999995,
9.718995654690001,
1.2986523267420007
],
[
1.0654249999999994,
9.89794753458,
7.179245468670001
],
[
3.196275,
0.24326746542,
3.7649765313300003
],
[
1.0654249999999998,
4.827340034580001,
9.23708753133
],
[
3.1962749999999995,
5.31387496542,
1.7071344686700007
],
[
1.0654249999999998,
3.597768421905,
5.019687806742
],
[
3.1962749999999995,
6.543446578095,
5.924534193258001
],
[
1.0654249999999996,
8.668375921905001,
0.4524231932580006
],
[
3.196275,
1.472839078095,
10.491798806742
]
] |
[
[
4.2617,
0,
2.609538631963138e-16
],
[
-6.209703244607563e-16,
10.141215,
6.209703244607563e-16
],
[
0,
0,
10.944222
]
] |
[
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.26939
| 0
| 0
| 62
| 62
|
[
"Al",
"Ba",
"Si"
] |
mp-1189582
|
mp-1189582
|
Y5Ni2Bi
|
# generated using pymatgen
data_Y5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73795926
_cell_length_b 8.73795926
_cell_length_c 8.73795926
_cell_angle_alpha 127.61656150
_cell_angle_beta 127.61656150
_cell_angle_gamma 77.24701174
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Ni2Bi
_chemical_formula_sum 'Y10 Ni4 Bi2'
_cell_volume 406.16815521
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.00000000 1
Y Y2 1 0.01876000 0.51876000 0.80994500 1
Y Y3 1 0.70881400 0.20881400 0.19005500 1
Y Y4 1 0.51876000 0.70881400 0.50000000 1
Y Y5 1 0.20881400 0.01876000 0.50000000 1
Y Y6 1 0.98124000 0.48124000 0.19005500 1
Y Y7 1 0.29118600 0.79118600 0.80994500 1
Y Y8 1 0.48124000 0.29118600 0.50000000 1
Y Y9 1 0.79118600 0.98124000 0.50000000 1
Ni Ni10 1 0.36805800 0.86805800 0.23611500 1
Ni Ni11 1 0.63194200 0.13194200 0.76388500 1
Ni Ni12 1 0.86805800 0.63194200 0.50000000 1
Ni Ni13 1 0.13194200 0.36805800 0.50000000 1
Bi Bi14 1 0.75000000 0.75000000 0.00000000 1
Bi Bi15 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Y5Ni2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71345400
_cell_length_b 7.71345400
_cell_length_c 13.65331399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Ni2Bi
_chemical_formula_sum 'Y20 Ni8 Bi4'
_cell_volume 812.33630918
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Y Y2 1 0.65497250 0.15497250 0.13621250 1.0
Y Y3 1 0.34502750 0.84502750 0.13621250 1.0
Y Y4 1 0.15497250 0.34502750 0.13621250 1.0
Y Y5 1 0.84502750 0.65497250 0.13621250 1.0
Y Y6 1 0.84502750 0.34502750 0.36378750 1.0
Y Y7 1 0.15497250 0.65497250 0.36378750 1.0
Y Y8 1 0.34502750 0.15497250 0.36378750 1.0
Y Y9 1 0.65497250 0.84502750 0.36378750 1.0
Y Y10 1 0.50000000 0.50000000 0.00000000 1.0
Y Y11 1 0.00000000 0.00000000 0.00000000 1.0
Y Y12 1 0.15497250 0.65497250 0.63621250 1.0
Y Y13 1 0.84502750 0.34502750 0.63621250 1.0
Y Y14 1 0.65497250 0.84502750 0.63621250 1.0
Y Y15 1 0.34502750 0.15497250 0.63621250 1.0
Y Y16 1 0.34502750 0.84502750 0.86378750 1.0
Y Y17 1 0.65497250 0.15497250 0.86378750 1.0
Y Y18 1 0.84502750 0.65497250 0.86378750 1.0
Y Y19 1 0.15497250 0.34502750 0.86378750 1.0
Ni Ni20 1 0.36805750 0.86805750 0.50000000 1.0
Ni Ni21 1 0.13194250 0.63194250 0.00000000 1.0
Ni Ni22 1 0.86805750 0.63194250 0.50000000 1.0
Ni Ni23 1 0.13194250 0.36805750 0.50000000 1.0
Ni Ni24 1 0.86805750 0.36805750 0.00000000 1.0
Ni Ni25 1 0.63194250 0.13194250 0.50000000 1.0
Ni Ni26 1 0.36805750 0.13194250 0.00000000 1.0
Ni Ni27 1 0.63194250 0.86805750 0.00000000 1.0
Bi Bi28 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi29 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi30 1 0.00000000 0.00000000 0.75000000 1.0
Bi Bi31 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.623412805718042,
3.357906253107426,
-3.404534787880143
],
[
-0.2198409119127153,
1.4023623884852543,
5.582733704299747
],
[
4.0372948093277135,
3.4838881799115113,
2.1781882494565203
],
[
3.559157085403905,
0.1259886426165904,
4.527506431303767
],
[
0.2582968120110923,
4.760261925780175,
3.2334155224525016
],
[
5.4666665233488,
5.313450117729598,
-3.653844020060032
],
[
1.209530802108371,
3.2319243263033424,
-0.24929856521680516
],
[
1.6876685260321793,
6.589823863598262,
-2.598616747064049
],
[
4.988528799424991,
1.9555505804346784,
-1.3045258382127856
],
[
2.3265408514087538,
0.8861044495075071,
-1.7022620605864993
],
[
2.92028476002733,
5.8297080567073465,
3.631151744826216
],
[
5.391862777827307,
2.4718085194124266,
-4.20839992400539
],
[
-0.14503716639122227,
4.244003986802427,
6.137289608245108
],
[
3.935119208577064,
5.03685937966114,
-0.7378225518202121
],
[
1.311706402859021,
1.678953126553713,
2.6667122360599294
]
] |
[
[
6.921453273866728,
0,
-3.4045347881804244
],
[
-1.6746276624306442,
6.715812506214853,
-3.4045347875798613
],
[
0,
0,
8.737959260000002
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
28,
28,
28,
28,
83,
83
] |
[
1,
1,
1
] | -0.459067
| 0
| 0.007508
| 140
| 140
|
[
"Bi",
"Ni",
"Y"
] |
mp-996983
|
mp-996983
|
AgAuO2
|
# generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06592000
_cell_length_b 5.53295800
_cell_length_c 5.61627005
_cell_angle_alpha 76.17515768
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAuO2
_chemical_formula_sum 'Ag2 Au2 O4'
_cell_volume 122.68661226
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.00000000 0.50000000 1
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1
Au Au2 1 0.50000000 0.50000000 0.00000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.78984000 0.22335000 0.20009000 1
O O5 1 0.28984000 0.27665000 0.79991000 1
O O6 1 0.21016000 0.77665000 0.79991000 1
O O7 1 0.71016000 0.72335000 0.20009000 1
|
# generated using pymatgen
data_AgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53295800
_cell_length_b 4.06592000
_cell_length_c 5.61627005
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.82484232
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgAuO2
_chemical_formula_sum 'Ag2 Au2 O4'
_cell_volume 122.68661235
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.50000000 0.00000000 0.50000000 1.0
Au Au2 1 0.50000000 0.50000000 0.00000000 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.77665000 0.78984000 0.20009000 1.0
O O5 1 0.72335000 0.28984000 0.79991000 1.0
O O6 1 0.22335000 0.21016000 0.79991000 1.0
O O7 1 0.27665000 0.71016000 0.20009000 1.0
|
[
[
2.03296,
0,
2.808135025
],
[
4.06592,
2.6863362203555323,
2.1470724193059896
],
[
2.03296,
2.6863362203555323,
4.95520744430599
],
[
0,
0,
0
],
[
0.8544937471999998,
4.172686051078249,
0.09693092887999345
],
[
2.8874537472,
3.886322609988348,
3.5361513040379746
],
[
3.2114262528,
1.1999863896328165,
4.197213909731985
],
[
1.1784662527999996,
1.4863498307227159,
0.757993534574004
]
] |
[
[
4.06592,
0,
2.4896579567946034e-16
],
[
-3.2898130536920015e-16,
5.372672440711065,
-1.3221252113880206
],
[
0,
0,
5.61627005
]
] |
[
47,
47,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.47214
| 0.6726
| 0
| 14
| 14
|
[
"Ag",
"Au",
"O"
] |
mp-35421
|
mp-35421
|
Ca(LaS2)2
|
# generated using pymatgen
data_Ca(LaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52916424
_cell_length_b 7.52916424
_cell_length_c 7.52916424
_cell_angle_alpha 109.60787055
_cell_angle_beta 109.60787055
_cell_angle_gamma 109.19826514
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(LaS2)2
_chemical_formula_sum 'Ca2 La4 S8'
_cell_volume 328.55723347
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
La La2 1 0.50522100 0.12500000 0.88022100 1
La La3 1 0.87500000 0.75522100 0.38022100 1
La La4 1 0.24477900 0.62500000 0.11977900 1
La La5 1 0.37500000 0.49477900 0.61977900 1
S S6 1 0.97948500 0.37398100 0.24782500 1
S S7 1 0.48166100 0.37615600 0.25217500 1
S S8 1 0.62601900 0.87384400 0.60550400 1
S S9 1 0.12398100 0.22948500 0.74782500 1
S S10 1 0.77051500 0.51833900 0.89449600 1
S S11 1 0.62384400 0.87601900 0.10550400 1
S S12 1 0.26833900 0.02051500 0.39449600 1
S S13 1 0.12615600 0.73166100 0.75217500 1
|
# generated using pymatgen
data_Ca(LaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67926200
_cell_length_b 8.67926200
_cell_length_c 8.72319200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(LaS2)2
_chemical_formula_sum 'Ca4 La8 S16'
_cell_volume 657.11446778
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.25000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.75000000 1.0
La La4 1 0.75000000 0.13022100 0.37500000 1.0
La La5 1 0.86977900 0.75000000 0.62500000 1.0
La La6 1 0.75000000 0.36977900 0.87500000 1.0
La La7 1 0.63022100 0.75000000 0.12500000 1.0
La La8 1 0.25000000 0.63022100 0.87500000 1.0
La La9 1 0.36977900 0.25000000 0.12500000 1.0
La La10 1 0.25000000 0.86977900 0.37500000 1.0
La La11 1 0.13022100 0.25000000 0.62500000 1.0
S S12 1 0.17883950 0.92666450 0.69717950 1.0
S S13 1 0.92666450 0.67883950 0.94717950 1.0
S S14 1 0.57333550 0.67883950 0.80282050 1.0
S S15 1 0.57333550 0.82116050 0.44717950 1.0
S S16 1 0.67883950 0.07333550 0.05282050 1.0
S S17 1 0.82116050 0.42666450 0.55282050 1.0
S S18 1 0.92666450 0.82116050 0.30282050 1.0
S S19 1 0.32116050 0.57333550 0.19717950 1.0
S S20 1 0.67883950 0.42666450 0.19717950 1.0
S S21 1 0.42666450 0.17883950 0.44717950 1.0
S S22 1 0.07333550 0.17883950 0.30282050 1.0
S S23 1 0.07333550 0.32116050 0.94717950 1.0
S S24 1 0.17883950 0.57333550 0.55282050 1.0
S S25 1 0.32116050 0.92666450 0.05282050 1.0
S S26 1 0.42666450 0.32116050 0.80282050 1.0
S S27 1 0.82116050 0.07333550 0.69717950 1.0
|
[
[
0.8731417599156223,
4.614478356509043,
-1.2379378497943427
],
[
0,
0,
0
],
[
-0.022897654524882682,
1.5060365301705694,
3.797046348040067
],
[
3.059249985895758,
2.307239178254522,
1.2308579074338222
],
[
4.442318551354644,
3.108441826338474,
-2.5337242123687758
],
[
-0.42192067373167474,
5.3835580825938845,
2.559108498064151
],
[
4.8852019277066185,
0.7761921753916731,
3.295963079898697
],
[
4.862101397608761,
0.762810188157797,
-0.4686115109403596
],
[
1.8415729571337849,
1.6509988295808486,
-1.5066667386179544
],
[
0.07184141736250567,
2.9634795269281944,
1.0024534954800723
],
[
-1.475197452783202,
3.8382800284795615,
4.784562126865385
],
[
3.59800841098895,
4.740699721154088,
-0.26510556519589223
],
[
2.0633260215544724,
3.8516681683512464,
3.499469025420825
],
[
-1.7333542615841997,
6.026422596671489,
-0.23548683057224337
]
] |
[
[
7.092558273828278,
0,
-2.5266442690687314
],
[
-3.5641831693313555,
6.152637808678724,
-2.4758757003466356
],
[
0,
0,
7.529164239999999
]
] |
[
20,
20,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.454559
| 2.157
| 0.012823
| 122
| 122
|
[
"Ca",
"La",
"S"
] |
mp-999133
|
mp-999133
|
TaPd
|
# generated using pymatgen
data_TaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32523900
_cell_length_b 3.32523900
_cell_length_c 6.06079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPd
_chemical_formula_sum 'Ta2 Pd2'
_cell_volume 67.01554296
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.85573800 1
Ta Ta1 1 0.50000000 0.00000000 0.14426200 1
Pd Pd2 1 0.00000000 0.50000000 0.36913700 1
Pd Pd3 1 0.50000000 0.00000000 0.63086300 1
|
# generated using pymatgen
data_TaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32523900
_cell_length_b 3.32523900
_cell_length_c 6.06079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPd
_chemical_formula_sum 'Ta2 Pd2'
_cell_volume 67.01554296
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.85573800 1.0
Ta Ta1 1 0.50000000 0.00000000 0.14426200 1.0
Pd Pd2 1 0.00000000 0.50000000 0.36913700 1.0
Pd Pd3 1 0.50000000 0.00000000 0.63086300 1.0
|
[
[
-1.0180608244374863e-16,
1.6626195,
5.186455158924
],
[
1.6626195,
0,
0.8743428410760001
],
[
-1.0180608244374863e-16,
1.6626195,
2.237264791326
],
[
1.6626195,
0,
3.8235332086739997
]
] |
[
[
3.325239,
0,
2.0361216488749727e-16
],
[
-2.0361216488749727e-16,
3.325239,
2.0361216488749727e-16
],
[
0,
0,
6.060798
]
] |
[
73,
73,
46,
46
] |
[
1,
1,
1
] | -0.364505
| 0
| 0
| 129
| 129
|
[
"Ta",
"Pd"
] |
mp-11249
|
mp-11249
|
LuAu
|
# generated using pymatgen
data_LuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53374000
_cell_length_b 3.53374000
_cell_length_c 3.53374000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAu
_chemical_formula_sum 'Lu1 Au1'
_cell_volume 44.12693648
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53374000
_cell_length_b 3.53374000
_cell_length_c 3.53374000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAu
_chemical_formula_sum 'Lu1 Au1'
_cell_volume 44.12693648
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.76687,
1.76687,
1.7668700000000002
],
[
0,
0,
0
]
] |
[
[
3.53374,
0,
2.163791690009484e-16
],
[
-2.163791690009484e-16,
3.53374,
2.163791690009484e-16
],
[
0,
0,
3.53374
]
] |
[
71,
79
] |
[
1,
1,
1
] | -0.904524
| 0
| 0
| 221
| 221
|
[
"Lu",
"Au"
] |
mp-1071863
|
mp-1071863
|
PrMgSn
|
# generated using pymatgen
data_PrMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75930463
_cell_length_b 8.75930463
_cell_length_c 8.75930463
_cell_angle_alpha 149.91280805
_cell_angle_beta 149.91280805
_cell_angle_gamma 43.06940613
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgSn
_chemical_formula_sum 'Pr2 Mg2 Sn2'
_cell_volume 168.46059010
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66297500 0.66297500 0.00000000 1
Pr Pr1 1 0.33702500 0.33702500 0.00000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.50000000 0.00000000 0.50000000 1
Sn Sn4 1 0.86757700 0.86757700 0.00000000 1
Sn Sn5 1 0.13242300 0.13242300 0.00000000 1
|
# generated using pymatgen
data_PrMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54702400
_cell_length_b 4.54702400
_cell_length_c 16.29572999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgSn
_chemical_formula_sum 'Pr4 Mg4 Sn4'
_cell_volume 336.92117961
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.83702500 1.0
Pr Pr1 1 0.00000000 0.00000000 0.66297500 1.0
Pr Pr2 1 0.00000000 0.00000000 0.33702500 1.0
Pr Pr3 1 0.50000000 0.50000000 0.16297500 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.50000000 0.50000000 0.63242300 1.0
Sn Sn9 1 0.00000000 0.00000000 0.86757700 1.0
Sn Sn10 1 0.00000000 0.00000000 0.13242300 1.0
Sn Sn11 1 0.50000000 0.50000000 0.36757700 1.0
|
[
[
2.7009571058339055,
2.9036448313251646,
1.290211834641568
],
[
1.3730383024905495,
1.4760751148646083,
5.108696838486859
],
[
-0.1585978848996617,
2.1898599730948862,
8.169205640845552
],
[
1.8783998192625657,
4.3797199461897725,
6.989007662409766
],
[
3.5345047143679054,
3.7997442917554847,
4.391612592888252
],
[
0.5394906939565494,
0.5799756544342883,
2.007296080240176
]
] |
[
[
4.391191178123778,
0,
-1.1801979785626782
],
[
-0.3171957697993234,
4.3797199461897725,
-1.1801979783088958
],
[
0,
0,
8.75930463
]
] |
[
59,
59,
12,
12,
50,
50
] |
[
1,
1,
1
] | -0.602478
| 0
| 0
| 139
| 139
|
[
"Mg",
"Pr",
"Sn"
] |
mp-558572
|
mp-558572
|
Na2UF6
|
# generated using pymatgen
data_Na2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15980645
_cell_length_b 6.15980645
_cell_length_c 7.25583700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000485
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2UF6
_chemical_formula_sum 'Na4 U2 F12'
_cell_volume 238.42525787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03157300 1
Na Na1 1 0.66666700 0.33333300 0.62677600 1
Na Na2 1 0.00000000 0.00000000 0.51351700 1
Na Na3 1 0.33333300 0.66666700 0.37911700 1
U U4 1 0.33333300 0.66666700 0.85857100 1
U U5 1 0.66666700 0.33333300 0.14208300 1
F F6 1 0.90388600 0.62089400 0.35178800 1
F F7 1 0.61035100 0.70053300 0.64482500 1
F F8 1 0.31442100 0.91653000 0.10877500 1
F F9 1 0.91842400 0.61454400 0.89493300 1
F F10 1 0.69612000 0.08157600 0.89493300 1
F F11 1 0.60211000 0.68557900 0.10877500 1
F F12 1 0.71700800 0.09611400 0.35178800 1
F F13 1 0.08347000 0.39789000 0.10877500 1
F F14 1 0.38545600 0.30388000 0.89493300 1
F F15 1 0.37910600 0.28299200 0.35178800 1
F F16 1 0.29946700 0.90981800 0.64482500 1
F F17 1 0.09018200 0.38964900 0.64482500 1
|
# generated using pymatgen
data_Na2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15980645
_cell_length_b 6.15980645
_cell_length_c 7.25583700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2UF6
_chemical_formula_sum 'Na4 U2 F12'
_cell_volume 238.42526940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03157300 1.0
Na Na1 1 0.66666667 0.33333333 0.62677600 1.0
Na Na2 1 0.00000000 0.00000000 0.51351700 1.0
Na Na3 1 0.33333333 0.66666667 0.37911700 1.0
U U4 1 0.33333333 0.66666667 0.85857100 1.0
U U5 1 0.66666667 0.33333333 0.14208300 1.0
F F6 1 0.90388600 0.62089400 0.35178800 1.0
F F7 1 0.61035100 0.70053300 0.64482500 1.0
F F8 1 0.31442100 0.91653000 0.10877500 1.0
F F9 1 0.91842400 0.61454400 0.89493300 1.0
F F10 1 0.69612000 0.08157600 0.89493300 1.0
F F11 1 0.60210900 0.68557900 0.10877500 1.0
F F12 1 0.71700800 0.09611400 0.35178800 1.0
F F13 1 0.08347000 0.39789100 0.10877500 1.0
F F14 1 0.38545600 0.30388000 0.89493300 1.0
F F15 1 0.37910600 0.28299200 0.35178800 1.0
F F16 1 0.29946700 0.90981800 0.64482500 1.0
F F17 1 0.09018200 0.38964900 0.64482500 1.0
|
[
[
0,
0,
7.026748458399
],
[
-7.992887827300214e-17,
3.55636599896652,
2.7080525084880005
],
[
0,
0,
3.5298413512709996
],
[
3.079902999219302,
1.7781829994832599,
4.505025844071001
],
[
3.079902999219302,
1.7781829994832599,
1.0261857710730014
],
[
-7.992887827300214e-17,
3.55636599896652,
6.224905911529
],
[
-1.6162714959303046,
3.82491430828048,
4.703320613444
],
[
2.1224104352100093,
0.48108029777819794,
2.5770919064750006
],
[
2.368596321646605,
3.2119799629075976,
6.466583330325001
],
[
-1.6414897416879128,
3.7134862488008604,
0.7623490260790006
],
[
0.6846747563384482,
2.0562339187464582,
0.7623490260790008
],
[
2.1938487852769004,
0.44526947035160463,
6.466583330325001
],
[
0.5755661126881046,
2.022359532606302,
4.703320613444
],
[
4.6772638907344,
1.6772888960925798,
6.466583330325002
],
[
0.9568149853494644,
4.89937782935224,
0.7623490260790016
],
[
1.0407053832422002,
4.821824156012777,
4.703320613444001
],
[
2.4353255000276905,
3.255947315752821,
2.5770919064750015
],
[
4.681973062420206,
1.59752138491876,
2.5770919064750015
]
] |
[
[
6.159805998438603,
0,
1.7449310243059629e-15
],
[
-3.0799029992193026,
5.33454899844978,
3.77179362617986e-16
],
[
0,
0,
7.255837
]
] |
[
11,
11,
11,
11,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.564733
| 0.0218
| 0.013811
| 143
| 143
|
[
"F",
"Na",
"U"
] |
mp-680677
|
mp-680677
|
Sn3Ru2
|
# generated using pymatgen
data_Sn3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25345300
_cell_length_b 6.25345300
_cell_length_c 10.03062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3Ru2
_chemical_formula_sum 'Sn12 Ru8'
_cell_volume 392.25419909
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.22039900 0.34361400 0.58407400 1
Sn Sn1 1 0.34361400 0.22039900 0.91592600 1
Sn Sn2 1 0.34361400 0.77960100 0.41592600 1
Sn Sn3 1 0.65638600 0.22039900 0.41592600 1
Sn Sn4 1 0.22039900 0.65638600 0.08407400 1
Sn Sn5 1 0.82134900 0.82134900 0.25000000 1
Sn Sn6 1 0.65638600 0.77960100 0.91592600 1
Sn Sn7 1 0.17865100 0.82134900 0.75000000 1
Sn Sn8 1 0.82134900 0.17865100 0.75000000 1
Sn Sn9 1 0.77960100 0.34361400 0.08407400 1
Sn Sn10 1 0.77960100 0.65638600 0.58407400 1
Sn Sn11 1 0.17865100 0.17865100 0.25000000 1
Ru Ru12 1 0.50000000 0.00000000 0.62552100 1
Ru Ru13 1 0.00000000 0.50000000 0.37447900 1
Ru Ru14 1 0.00000000 0.00000000 0.00000000 1
Ru Ru15 1 0.00000000 0.50000000 0.87447900 1
Ru Ru16 1 0.50000000 0.00000000 0.12552100 1
Ru Ru17 1 0.00000000 0.00000000 0.50000000 1
Ru Ru18 1 0.50000000 0.50000000 0.75000000 1
Ru Ru19 1 0.50000000 0.50000000 0.25000000 1
|
# generated using pymatgen
data_Sn3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25345300
_cell_length_b 6.25345300
_cell_length_c 10.03062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3Ru2
_chemical_formula_sum 'Sn12 Ru8'
_cell_volume 392.25419909
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.22039900 0.34361400 0.58407400 1.0
Sn Sn1 1 0.34361400 0.22039900 0.91592600 1.0
Sn Sn2 1 0.34361400 0.77960100 0.41592600 1.0
Sn Sn3 1 0.65638600 0.22039900 0.41592600 1.0
Sn Sn4 1 0.22039900 0.65638600 0.08407400 1.0
Sn Sn5 1 0.82134900 0.82134900 0.25000000 1.0
Sn Sn6 1 0.65638600 0.77960100 0.91592600 1.0
Sn Sn7 1 0.17865100 0.82134900 0.75000000 1.0
Sn Sn8 1 0.82134900 0.17865100 0.75000000 1.0
Sn Sn9 1 0.77960100 0.34361400 0.08407400 1.0
Sn Sn10 1 0.77960100 0.65638600 0.58407400 1.0
Sn Sn11 1 0.17865100 0.17865100 0.25000000 1.0
Ru Ru12 1 0.50000000 0.00000000 0.62552100 1.0
Ru Ru13 1 0.00000000 0.50000000 0.37447900 1.0
Ru Ru14 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru15 1 0.00000000 0.50000000 0.87447900 1.0
Ru Ru16 1 0.50000000 0.00000000 0.12552100 1.0
Ru Ru17 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru18 1 0.50000000 0.50000000 0.75000000 1.0
Ru Ru19 1 0.50000000 0.50000000 0.25000000 1.0
|
[
[
1.378254787747,
2.148773999142,
5.858624929954
],
[
2.148773999142,
1.3782547877470002,
9.187306570046001
],
[
2.1487739991419996,
4.875198212253,
4.171996070046001
],
[
4.104679000858001,
1.3782547877470002,
4.171996070046
],
[
1.378254787747,
4.104679000858001,
0.8433144299540003
],
[
5.136267368097,
5.136267368097,
2.5076552500000004
],
[
4.104679000858001,
4.875198212253,
9.187306570046001
],
[
1.1171856319029998,
5.136267368097,
7.52296575
],
[
5.136267368097,
1.117185631903,
7.52296575
],
[
4.875198212253,
2.148773999142,
0.8433144299540004
],
[
4.875198212253,
4.104679000858001,
5.858624929954001
],
[
1.117185631903,
1.117185631903,
2.50765525
],
[
3.1267265,
0,
6.274364078541
],
[
-1.9145678000171035e-16,
3.1267265,
3.7562569214590003
],
[
0,
0,
0
],
[
-1.9145678000171035e-16,
3.1267265,
8.771567421459
],
[
3.1267265,
0,
1.2590535785410002
],
[
0,
0,
5.0153105
],
[
3.1267265,
3.1267265,
7.52296575
],
[
3.1267265,
3.1267265,
2.5076552500000004
]
] |
[
[
6.253453,
0,
3.829135600034207e-16
],
[
-3.829135600034207e-16,
6.253453,
3.829135600034207e-16
],
[
0,
0,
10.030621
]
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.178577
| 0
| 0.001618
| 116
| 116
|
[
"Sn",
"Ru"
] |
mp-675770
|
mp-675770
|
Nd3U2O10
|
# generated using pymatgen
data_Nd3U2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59987917
_cell_length_b 6.59987917
_cell_length_c 8.51829404
_cell_angle_alpha 52.07441520
_cell_angle_beta 52.07441520
_cell_angle_gamma 49.18963248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3U2O10
_chemical_formula_sum 'Nd3 U2 O10'
_cell_volume 206.95602651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39961600 0.39961600 0.90262200 1
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1
Nd Nd2 1 0.60038400 0.60038400 0.09737800 1
U U3 1 0.19222500 0.19222500 0.70899900 1
U U4 1 0.80777500 0.80777500 0.29100100 1
O O5 1 0.22559800 0.77440200 0.00000000 1
O O6 1 0.86200800 0.35269400 0.61060400 1
O O7 1 0.47040700 0.94542500 0.21353400 1
O O8 1 0.77440200 0.22559800 0.00000000 1
O O9 1 0.05457500 0.52959300 0.78646600 1
O O10 1 0.35269400 0.86200800 0.61060400 1
O O11 1 0.94542500 0.47040700 0.21353400 1
O O12 1 0.64730600 0.13799200 0.38939600 1
O O13 1 0.52959300 0.05457500 0.78646600 1
O O14 1 0.13799200 0.64730600 0.38939600 1
|
# generated using pymatgen
data_Nd3U2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.00219400
_cell_length_b 5.49372000
_cell_length_c 8.51829404
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.52915455
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3U2O10
_chemical_formula_sum 'Nd6 U4 O20'
_cell_volume 413.91205315
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39961600 0.00000000 0.09737800 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.60038400 0.00000000 0.90262200 1.0
Nd Nd3 1 0.89961600 0.50000000 0.09737800 1.0
Nd Nd4 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd5 1 0.10038400 0.50000000 0.90262200 1.0
U U6 1 0.19222500 0.00000000 0.29100100 1.0
U U7 1 0.80777500 0.00000000 0.70899900 1.0
U U8 1 0.69222500 0.50000000 0.29100100 1.0
U U9 1 0.30777500 0.50000000 0.70899900 1.0
O O10 1 0.00000000 0.77440200 0.00000000 1.0
O O11 1 0.60735100 0.74534300 0.38939600 1.0
O O12 1 0.70791600 0.23750900 0.78646600 1.0
O O13 1 0.00000000 0.22559800 0.00000000 1.0
O O14 1 0.29208400 0.23750900 0.21353400 1.0
O O15 1 0.60735100 0.25465700 0.38939600 1.0
O O16 1 0.70791600 0.76249100 0.78646600 1.0
O O17 1 0.39264900 0.74534300 0.61060400 1.0
O O18 1 0.29208400 0.76249100 0.21353400 1.0
O O19 1 0.39264900 0.25465700 0.61060400 1.0
O O20 1 0.50000000 0.27440200 0.00000000 1.0
O O21 1 0.10735100 0.24534300 0.38939600 1.0
O O22 1 0.20791600 0.73750900 0.78646600 1.0
O O23 1 0.50000000 0.72559800 0.00000000 1.0
O O24 1 0.79208400 0.73750900 0.21353400 1.0
O O25 1 0.10735100 0.75465700 0.38939600 1.0
O O26 1 0.20791600 0.26249100 0.78646600 1.0
O O27 1 0.89264900 0.24534300 0.61060400 1.0
O O28 1 0.79208400 0.26249100 0.21353400 1.0
O O29 1 0.89264900 0.75465700 0.61060400 1.0
|
[
[
2.734136233098432,
1.7878637427902713,
7.45978564511484
],
[
1.2118894976768546,
2.9983024135662917,
4.084789132627201
],
[
4.7232155440000145,
4.208741084342312,
2.9107252590590083
],
[
3.1648577999877823,
5.43622810264187,
6.4747176256460115
],
[
4.292493977110664,
0.5603767244907122,
3.8957932785278393
],
[
3.898008829328688,
0,
8.560808986268716
],
[
2.198730566498999,
1.0475708836710989,
5.192206389497373
],
[
5.657200451344945,
2.222545633499459,
4.031599401914435
],
[
1.135563952416049,
0,
7.352928350299168
],
[
4.191189001392323,
3.774059193633126,
7.384394122533654
],
[
4.762399654260538,
1.0475708836710989,
6.313172195555993
],
[
3.266162775706124,
2.222545633499459,
2.986116781640196
],
[
2.6949521228379076,
4.949033943461483,
4.057338708617856
],
[
1.8001513257535018,
3.774059193633126,
6.338911502259415
],
[
5.258621210599447,
4.949033943461483,
5.178304514676476
]
] |
[
[
5.033572781744737,
0,
2.200932638919449
],
[
2.423778995353709,
5.996604827132583,
1.3131759164301828
],
[
0,
0,
6.856402348824218
]
] |
[
60,
60,
60,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.846564
| 0.2075
| 0
| 12
| 12
|
[
"Nd",
"O",
"U"
] |
mp-1206513
|
mp-1206513
|
CeGeBi2
|
# generated using pymatgen
data_CeGeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55803500
_cell_length_b 10.55803500
_cell_length_c 10.55803500
_cell_angle_alpha 154.65159743
_cell_angle_beta 154.65159743
_cell_angle_gamma 36.15320526
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGeBi2
_chemical_formula_sum 'Ce2 Ge2 Bi4'
_cell_volume 215.44041795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11887100 0.11887100 0.00000000 1
Ce Ce1 1 0.88112900 0.88112900 0.00000000 1
Ge Ge2 1 0.38053300 0.38053300 0.00000000 1
Ge Ge3 1 0.61946700 0.61946700 0.00000000 1
Bi Bi4 1 0.75000000 0.25000000 0.50000000 1
Bi Bi5 1 0.25000000 0.75000000 0.50000000 1
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1
Bi Bi7 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeGeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63301200
_cell_length_b 4.63301200
_cell_length_c 20.07383401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGeBi2
_chemical_formula_sum 'Ce4 Ge4 Bi8'
_cell_volume 430.88083632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88112900 1.0
Ce Ce1 1 0.50000000 0.50000000 0.61887100 1.0
Ce Ce2 1 0.50000000 0.50000000 0.38112900 1.0
Ce Ce3 1 0.00000000 0.00000000 0.11887100 1.0
Ge Ge4 1 0.00000000 0.00000000 0.61946700 1.0
Ge Ge5 1 0.50000000 0.50000000 0.88053300 1.0
Ge Ge6 1 0.50000000 0.50000000 0.11946700 1.0
Ge Ge7 1 0.00000000 0.00000000 0.38053300 1.0
Bi Bi8 1 0.50000000 0.00000000 0.75000000 1.0
Bi Bi9 1 0.00000000 0.50000000 0.75000000 1.0
Bi Bi10 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi11 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.50000000 0.25000000 1.0
Bi Bi13 1 0.50000000 0.00000000 0.25000000 1.0
Bi Bi14 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0.5101373681813212,
0.5366237644109632,
2.2684200667927548
],
[
3.781383424790229,
3.977713327150167,
6.256585092646929
],
[
1.633065281911843,
1.7178542364630314,
7.2617265209920605
],
[
2.658455511059708,
2.7964828550980982,
1.2632786384476227
],
[
3.3329409064735493,
1.1285842728902826,
4.262502579504375
],
[
0.9585798864980016,
3.3857528186708477,
4.262502579935309
],
[
2.2600607082306614,
5.222497629385972e-18,
-0.508257460355546
],
[
-0.11430031174488604,
2.2571685457805652,
10.049777540075388
]
] |
[
[
4.520121416461323,
0,
-1.016514920711092
],
[
-0.2286006234897721,
4.5143370915611305,
-1.0165149198492238
],
[
0,
0,
10.558035
]
] |
[
58,
58,
32,
32,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.386311
| 0
| 0.064233
| 139
| 139
|
[
"Bi",
"Ce",
"Ge"
] |
mp-1189385
|
mp-1189385
|
Nb3B2Ru5
|
# generated using pymatgen
data_Nb3B2Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48621900
_cell_length_b 9.48621900
_cell_length_c 3.01969300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3B2Ru5
_chemical_formula_sum 'Nb6 B4 Ru10'
_cell_volume 271.73719334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82380100 0.67619900 0.00000000 1
Nb Nb1 1 0.17619900 0.32380100 0.00000000 1
Nb Nb2 1 0.32380100 0.82380100 0.00000000 1
Nb Nb3 1 0.67619900 0.17619900 0.00000000 1
Nb Nb4 1 0.50000000 0.50000000 0.00000000 1
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.62177200 0.87822800 0.00000000 1
B B7 1 0.37822800 0.12177200 0.00000000 1
B B8 1 0.12177200 0.62177200 0.00000000 1
B B9 1 0.87822800 0.37822800 0.00000000 1
Ru Ru10 1 0.57103900 0.71897800 0.50000000 1
Ru Ru11 1 0.42896100 0.28102200 0.50000000 1
Ru Ru12 1 0.07103900 0.78102200 0.50000000 1
Ru Ru13 1 0.92896100 0.21897800 0.50000000 1
Ru Ru14 1 0.28102200 0.57103900 0.50000000 1
Ru Ru15 1 0.71897800 0.42896100 0.50000000 1
Ru Ru16 1 0.21897800 0.07103900 0.50000000 1
Ru Ru17 1 0.78102200 0.92896100 0.50000000 1
Ru Ru18 1 0.50000000 0.00000000 0.50000000 1
Ru Ru19 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nb3B2Ru5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48621900
_cell_length_b 9.48621900
_cell_length_c 3.01969300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3B2Ru5
_chemical_formula_sum 'Nb6 B4 Ru10'
_cell_volume 271.73719334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67619900 0.82380100 0.00000000 1.0
Nb Nb1 1 0.32380100 0.17619900 0.00000000 1.0
Nb Nb2 1 0.82380100 0.32380100 0.00000000 1.0
Nb Nb3 1 0.17619900 0.67619900 0.00000000 1.0
Nb Nb4 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.87822800 0.62177200 0.00000000 1.0
B B7 1 0.12177200 0.37822800 0.00000000 1.0
B B8 1 0.62177200 0.12177200 0.00000000 1.0
B B9 1 0.37822800 0.87822800 0.00000000 1.0
Ru Ru10 1 0.71897800 0.57103900 0.50000000 1.0
Ru Ru11 1 0.28102200 0.42896100 0.50000000 1.0
Ru Ru12 1 0.78102200 0.07103900 0.50000000 1.0
Ru Ru13 1 0.21897800 0.92896100 0.50000000 1.0
Ru Ru14 1 0.57103900 0.28102200 0.50000000 1.0
Ru Ru15 1 0.42896100 0.71897800 0.50000000 1.0
Ru Ru16 1 0.07103900 0.21897800 0.50000000 1.0
Ru Ru17 1 0.92896100 0.78102200 0.50000000 1.0
Ru Ru18 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru19 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.0196929999999997,
7.814756698419,
6.414571801581002
],
[
-1.0234754787633194e-16,
1.671462301581,
3.0716471984190004
],
[
-1.8808414548268812e-16,
3.071647198419,
7.814756698419
],
[
3.0196929999999997,
6.414571801581001,
1.6714623015810006
],
[
-2.9043169335902013e-16,
4.7431095,
4.7431095
],
[
0,
0,
0
],
[
-3.611645896864492e-16,
5.898265360067999,
8.331063139932002
],
[
-2.1969879703159093e-16,
3.587953639932,
1.1551558600680005
],
[
-7.073289632742918e-17,
1.155155860068,
5.898265360068
],
[
-5.101304903906111e-16,
8.331063139932,
3.5879536399320004
],
[
1.5098464999999996,
5.417001011541001,
6.820382764182001
],
[
1.5098464999999999,
4.069217988459,
2.6658362358180003
],
[
1.5098464999999999,
0.673891511541,
7.408945735818001
],
[
1.5098464999999994,
8.812327488459001,
2.077273264182001
],
[
1.5098464999999996,
2.665836235818,
5.417001011541001
],
[
1.5098464999999994,
6.820382764182,
4.069217988459001
],
[
1.5098464999999999,
2.077273264182,
0.6738915115410002
],
[
1.5098464999999994,
7.408945735818001,
8.812327488459003
],
[
1.5098464999999996,
4.7431095,
3.828831275304618e-16
],
[
1.5098464999999999,
2.2905831461935287e-32,
4.7431095
]
] |
[
[
3.019693,
0,
1.8490286834288344e-16
],
[
-5.808633867180403e-16,
9.486219,
5.808633867180403e-16
],
[
0,
0,
9.486219
]
] |
[
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.447895
| 0
| 0
| 127
| 127
|
[
"B",
"Nb",
"Ru"
] |
mp-972650
|
mp-972650
|
SmDyRh2
|
# generated using pymatgen
data_SmDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90681477
_cell_length_b 4.90681477
_cell_length_c 4.90681477
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmDyRh2
_chemical_formula_sum 'Sm1 Dy1 Rh2'
_cell_volume 83.53798482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SmDyRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93928400
_cell_length_b 6.93928400
_cell_length_c 6.93928400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmDyRh2
_chemical_formula_sum 'Sm4 Dy4 Rh8'
_cell_volume 334.15193865
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
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
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.832950828323132,
2.003198741475334,
4.906814770000001
],
[
1.4164754141615656,
1.0015993707376658,
2.453407385
],
[
4.249426242484698,
3.004798112213,
7.3602221550000015
]
] |
[
[
4.249426242484698,
0,
2.4534073850000007
],
[
1.416475414161566,
4.006397482950667,
2.4534073850000007
],
[
0,
0,
4.90681477
]
] |
[
62,
66,
45,
45
] |
[
1,
1,
1
] | -0.792408
| 0
| 0.013867
| 225
| 225
|
[
"Dy",
"Rh",
"Sm"
] |
mp-23214
|
mp-23214
|
CaCl2
|
# generated using pymatgen
data_CaCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20803600
_cell_length_b 6.34927100
_cell_length_c 6.50550700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCl2
_chemical_formula_sum 'Ca2 Cl4'
_cell_volume 173.81388193
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.50000000 0.78209000 0.17512400 1
Cl Cl3 1 0.50000000 0.21791000 0.82487600 1
Cl Cl4 1 0.00000000 0.71791000 0.67512400 1
Cl Cl5 1 0.00000000 0.28209000 0.32487600 1
|
# generated using pymatgen
data_CaCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20803600
_cell_length_b 6.34927100
_cell_length_c 6.50550700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCl2
_chemical_formula_sum 'Ca2 Cl4'
_cell_volume 173.81388193
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl2 1 0.50000000 0.78209000 0.17512400 1.0
Cl Cl3 1 0.50000000 0.21791000 0.82487600 1.0
Cl Cl4 1 0.00000000 0.71791000 0.67512400 1.0
Cl Cl5 1 0.00000000 0.28209000 0.32487600 1.0
|
[
[
2.104018,
3.1746355,
3.2527535000000003
],
[
0,
0,
0
],
[
2.1040179999999995,
4.965701356389999,
1.1392704078680005
],
[
2.104018,
1.38356964361,
5.366236592132
],
[
-2.7910956694894944e-16,
4.55820514361,
4.3920239078679995
],
[
-1.0967115340450633e-16,
1.79106585639,
2.113483092132
]
] |
[
[
4.208036,
0,
2.576678909048416e-16
],
[
-3.8878072035345573e-16,
6.349271,
3.8878072035345573e-16
],
[
0,
0,
6.505507
]
] |
[
20,
20,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.80338
| 5.6173
| 0.000118
| 58
| 58
|
[
"Ca",
"Cl"
] |
mp-861884
|
mp-861884
|
AcGaTe2
|
# generated using pymatgen
data_AcGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64658564
_cell_length_b 5.64658564
_cell_length_c 5.64658564
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcGaTe2
_chemical_formula_sum 'Ac1 Ga1 Te2'
_cell_volume 127.30420857
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Te Te2 1 0.25000000 0.25000000 0.25000000 1
Te Te3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AcGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98547799
_cell_length_b 7.98547799
_cell_length_c 7.98547799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcGaTe2
_chemical_formula_sum 'Ac4 Ga4 Te8'
_cell_volume 509.21683296
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
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
Te Te8 1 0.75000000 0.25000000 0.75000000 1.0
Te Te9 1 0.75000000 0.25000000 0.25000000 1.0
Te Te10 1 0.75000000 0.75000000 0.25000000 1.0
Te Te11 1 0.75000000 0.75000000 0.75000000 1.0
Te Te12 1 0.25000000 0.25000000 0.25000000 1.0
Te Te13 1 0.25000000 0.25000000 0.75000000 1.0
Te Te14 1 0.25000000 0.75000000 0.75000000 1.0
Te Te15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.2600577392562755,
2.3052089344877986,
5.64658564
],
[
0,
0,
0
],
[
4.890086608884412,
3.457813401731697,
8.46987846
],
[
1.630028869628138,
1.1526044672439004,
2.8232928200000016
]
] |
[
[
4.890086608884412,
0,
2.8232928200000003
],
[
1.6300288696281375,
4.6104178689755955,
2.8232928200000003
],
[
0,
0,
5.64658564
]
] |
[
89,
31,
52,
52
] |
[
1,
1,
1
] | -1.154095
| 0.8567
| 0
| 225
| 225
|
[
"Ac",
"Ga",
"Te"
] |
mp-1226341
|
mp-1226341
|
Cr4CdCoS8
|
# generated using pymatgen
data_Cr4CdCoS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16645793
_cell_length_b 7.16645793
_cell_length_c 7.16645793
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4CdCoS8
_chemical_formula_sum 'Cr4 Cd1 Co1 S8'
_cell_volume 260.25475288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.62093900 0.12635400 0.12635400 1
Cr Cr1 1 0.12635400 0.62093900 0.12635400 1
Cr Cr2 1 0.12635400 0.12635400 0.62093900 1
Cr Cr3 1 0.12635400 0.12635400 0.12635400 1
Cd Cd4 1 0.75000000 0.75000000 0.75000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
S S6 1 0.32604800 0.89131700 0.89131700 1
S S7 1 0.89131700 0.32604800 0.89131700 1
S S8 1 0.89131700 0.89131700 0.32604800 1
S S9 1 0.89131700 0.89131700 0.89131700 1
S S10 1 0.89601300 0.36799600 0.36799600 1
S S11 1 0.36799600 0.89601300 0.36799600 1
S S12 1 0.36799600 0.36799600 0.89601300 1
S S13 1 0.36799600 0.36799600 0.36799600 1
|
# generated using pymatgen
data_Cr4CdCoS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13490200
_cell_length_b 10.13490200
_cell_length_c 10.13490200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4CdCoS8
_chemical_formula_sum 'Cr16 Cd4 Co4 S32'
_cell_volume 1041.01901113
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.87364633 0.12635367 0.12635367 1.0
Cr Cr1 1 0.87364633 0.37364633 0.37364633 1.0
Cr Cr2 1 0.62635367 0.12635367 0.37364633 1.0
Cr Cr3 1 0.62635367 0.37364633 0.12635367 1.0
Cr Cr4 1 0.87364633 0.62635367 0.62635367 1.0
Cr Cr5 1 0.87364633 0.87364633 0.87364633 1.0
Cr Cr6 1 0.62635367 0.62635367 0.87364633 1.0
Cr Cr7 1 0.62635367 0.87364633 0.62635367 1.0
Cr Cr8 1 0.37364633 0.12635367 0.62635367 1.0
Cr Cr9 1 0.37364633 0.37364633 0.87364633 1.0
Cr Cr10 1 0.12635367 0.12635367 0.87364633 1.0
Cr Cr11 1 0.12635367 0.37364633 0.62635367 1.0
Cr Cr12 1 0.37364633 0.62635367 0.12635367 1.0
Cr Cr13 1 0.37364633 0.87364633 0.37364633 1.0
Cr Cr14 1 0.12635367 0.62635367 0.37364633 1.0
Cr Cr15 1 0.12635367 0.87364633 0.12635367 1.0
Cd Cd16 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd17 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd18 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd19 1 0.25000000 0.25000000 0.25000000 1.0
Co Co20 1 0.00000000 0.00000000 0.50000000 1.0
Co Co21 1 0.00000000 0.50000000 0.00000000 1.0
Co Co22 1 0.50000000 0.00000000 0.00000000 1.0
Co Co23 1 0.50000000 0.50000000 0.50000000 1.0
S S24 1 0.60868267 0.89131733 0.39131733 1.0
S S25 1 0.60868267 0.60868267 0.10868267 1.0
S S26 1 0.89131733 0.89131733 0.10868267 1.0
S S27 1 0.89131733 0.60868267 0.39131733 1.0
S S28 1 0.63200433 0.86799567 0.86799567 1.0
S S29 1 0.63200433 0.13200433 0.13200433 1.0
S S30 1 0.86799567 0.86799567 0.63200433 1.0
S S31 1 0.86799567 0.13200433 0.36799567 1.0
S S32 1 0.60868267 0.39131733 0.89131733 1.0
S S33 1 0.60868267 0.10868267 0.60868267 1.0
S S34 1 0.89131733 0.39131733 0.60868267 1.0
S S35 1 0.89131733 0.10868267 0.89131733 1.0
S S36 1 0.63200433 0.36799567 0.36799567 1.0
S S37 1 0.63200433 0.63200433 0.63200433 1.0
S S38 1 0.86799567 0.36799567 0.13200433 1.0
S S39 1 0.86799567 0.63200433 0.86799567 1.0
S S40 1 0.10868267 0.89131733 0.89131733 1.0
S S41 1 0.10868267 0.60868267 0.60868267 1.0
S S42 1 0.39131733 0.89131733 0.60868267 1.0
S S43 1 0.39131733 0.60868267 0.89131733 1.0
S S44 1 0.13200433 0.86799567 0.36799567 1.0
S S45 1 0.13200433 0.13200433 0.63200433 1.0
S S46 1 0.36799567 0.86799567 0.13200433 1.0
S S47 1 0.36799567 0.13200433 0.86799567 1.0
S S48 1 0.10868267 0.39131733 0.39131733 1.0
S S49 1 0.10868267 0.10868267 0.10868267 1.0
S S50 1 0.39131733 0.39131733 0.10868267 1.0
S S51 1 0.39131733 0.10868267 0.39131733 1.0
S S52 1 0.13200433 0.36799567 0.86799567 1.0
S S53 1 0.13200433 0.63200433 0.13200433 1.0
S S54 1 0.36799567 0.36799567 0.63200433 1.0
S S55 1 0.36799567 0.63200433 0.36799567 1.0
|
[
[
7.229525429850592,
5.112042067666647,
8.977475597345473
],
[
7.229525429850592,
5.112042067666647,
12.521898192654524
],
[
6.206338760088856,
2.2180331372338298,
10.749686894999998
],
[
4.159965420565384,
5.112042067666646,
10.749686894999998
],
[
2.068778207510814,
1.4628470993018479,
3.5832289650000013
],
[
4.137556415021628,
2.9256941986036957,
7.166457929999999
],
[
0.8993578813729686,
0.6359464451736918,
5.608717218816585
],
[
0.8993578813729683,
0.6359464451736911,
1.5577407111834154
],
[
2.068774069954398,
3.943554913074716,
3.5832289650000004
],
[
4.407606447117259,
0.6359464451736925,
3.583228965
],
[
5.22991061537328,
3.6981008725886597,
5.274452121587594
],
[
5.22991061537328,
3.6981008725886597,
9.058463738412405
],
[
4.137560552578042,
0.6084683252604063,
7.166457929999999
],
[
1.9528604269875658,
3.6981008725886593,
7.166457929999998
]
] |
[
[
6.2063346225324425,
0,
3.583228964999999
],
[
2.0687782075108125,
5.851388397207389,
3.5832289649999987
],
[
0,
0,
7.166457929999999
]
] |
[
24,
24,
24,
24,
48,
27,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.893628
| 0
| 0.058639
| 216
| 216
|
[
"Cd",
"Co",
"Cr",
"S"
] |
mp-1210257
|
mp-1210257
|
Na3TiF6
|
# generated using pymatgen
data_Na3TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87370600
_cell_length_b 5.72602100
_cell_length_c 9.85957983
_cell_angle_alpha 55.26175086
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TiF6
_chemical_formula_sum 'Na6 Ti2 F12'
_cell_volume 272.50254726
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.05100700 0.73478100 0.75216300 1
Na Na3 1 0.94899300 0.26521900 0.24783700 1
Na Na4 1 0.55100700 0.26521900 0.74783700 1
Na Na5 1 0.44899300 0.73478100 0.25216300 1
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1
F F8 1 0.78397200 0.75546200 0.56762400 1
F F9 1 0.21602800 0.24453800 0.43237600 1
F F10 1 0.28397200 0.24453800 0.93237600 1
F F11 1 0.71602800 0.75546200 0.06762400 1
F F12 1 0.45252400 0.88417100 0.72895300 1
F F13 1 0.54747600 0.11582900 0.27104700 1
F F14 1 0.95252400 0.11582900 0.77104700 1
F F15 1 0.04747600 0.88417100 0.22895300 1
F F16 1 0.32107100 0.66582400 0.54572200 1
F F17 1 0.67892900 0.33417600 0.45427800 1
F F18 1 0.82107100 0.33417600 0.95427800 1
F F19 1 0.17892900 0.66582400 0.04572200 1
|
# generated using pymatgen
data_Na3TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72602100
_cell_length_b 5.87370600
_cell_length_c 9.85957983
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.73824914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3TiF6
_chemical_formula_sum 'Na6 Ti2 F12'
_cell_volume 272.50254740
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Na Na2 1 0.26521900 0.94899300 0.75216300 1.0
Na Na3 1 0.73478100 0.05100700 0.24783700 1.0
Na Na4 1 0.73478100 0.44899300 0.74783700 1.0
Na Na5 1 0.26521900 0.55100700 0.25216300 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1.0
F F8 1 0.24453800 0.21602800 0.56762400 1.0
F F9 1 0.75546200 0.78397200 0.43237600 1.0
F F10 1 0.75546200 0.71602800 0.93237600 1.0
F F11 1 0.24453800 0.28397200 0.06762400 1.0
F F12 1 0.11582900 0.54747600 0.72895300 1.0
F F13 1 0.88417100 0.45252400 0.27104700 1.0
F F14 1 0.88417100 0.04747600 0.77104700 1.0
F F15 1 0.11582900 0.95252400 0.22895300 1.0
F F16 1 0.33417600 0.67892900 0.54572200 1.0
F F17 1 0.66582400 0.32107100 0.45427800 1.0
F F18 1 0.66582400 0.17892900 0.95427800 1.0
F F19 1 0.33417600 0.82107100 0.04572200 1.0
|
[
[
2.862757342224874,
2.936853,
-0.03807259707227546
],
[
-4.4964851735345486e-49,
7.343317561708693e-33,
4.051481248776371
],
[
2.9375096619450494,
5.574105878058,
1.9691471677789512
],
[
2.788005022504698,
0.2996001219420008,
6.057670135629238
],
[
5.650762364729572,
2.637252878058,
1.9681162897805924
],
[
0.07475231972017547,
3.2364531219420005,
6.0587010136276
],
[
2.862757342224874,
2.936853,
4.013408651704095
],
[
0,
0,
0
],
[
3.875681047109617,
1.268884959768,
3.4519827648926995
],
[
1.849833637340131,
4.604821040232,
4.574834538515491
],
[
4.712590979565006,
4.205737959768,
0.4852806926668439
],
[
1.0129237048847435,
1.667968040232,
7.541536610741346
],
[
2.2150642190611807,
3.2157130660560007,
2.1668249279443104
],
[
3.5104504653885673,
2.6579929339440005,
5.85999237546388
],
[
0.6476931231636927,
0.2788600660559998,
1.8465837237597844
],
[
5.077821561286055,
5.594845933944001,
6.180233579648407
],
[
4.5143049550131416,
3.987829340874,
3.6209606145592153
],
[
1.2112097294366062,
1.885876659126,
4.405856688848973
],
[
4.073967071661481,
1.0509763408740007,
0.316302843000327
],
[
1.651547612788268,
4.822729659126,
7.710514460407863
]
] |
[
[
5.725514684449748,
0,
-0.07614519414455137
],
[
-3.596607626016302e-16,
5.873706,
3.596607626016302e-16
],
[
0,
0,
8.102962497552742
]
] |
[
11,
11,
11,
11,
11,
11,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.263484
| 0.021
| 0
| 14
| 14
|
[
"F",
"Na",
"Ti"
] |
mp-755113
|
mp-755113
|
V6O11F
|
# generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47920456
_cell_length_b 5.47920456
_cell_length_c 7.23141351
_cell_angle_alpha 71.74156994
_cell_angle_beta 71.74156994
_cell_angle_gamma 71.54261739
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O11F
_chemical_formula_sum 'V6 O11 F1'
_cell_volume 189.95881495
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32673100 0.32673100 0.16951600 1
V V1 1 0.66062400 0.66062400 0.33168900 1
V V2 1 0.34884800 0.34884800 0.66974300 1
V V3 1 0.66922900 0.66922900 0.84181200 1
V V4 1 0.99550600 0.99550600 0.48926400 1
V V5 1 0.99833400 0.99833400 0.01444500 1
O O6 1 0.97505300 0.37286200 0.32588600 1
O O7 1 0.62369800 0.03416600 0.67172600 1
O O8 1 0.76273500 0.76273500 0.03192700 1
O O9 1 0.44093700 0.44093700 0.36502800 1
O O10 1 0.89300500 0.89300500 0.29683200 1
O O11 1 0.23086600 0.23086600 0.96663100 1
O O12 1 0.57253800 0.57253800 0.63161600 1
O O13 1 0.70023100 0.29355800 0.99823600 1
O O14 1 0.37286200 0.97505300 0.32588600 1
O O15 1 0.03416600 0.62369800 0.67172600 1
O O16 1 0.29355800 0.70023100 0.99823600 1
F F17 1 0.10108000 0.10108000 0.69979900 1
|
# generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89117800
_cell_length_b 6.40575400
_cell_length_c 7.23141351
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.71501201
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O11F
_chemical_formula_sum 'V12 O22 F2'
_cell_volume 379.91762961
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17326900 0.50000000 0.16951600 1.0
V V1 1 0.83937600 0.50000000 0.33168900 1.0
V V2 1 0.15115200 0.50000000 0.66974300 1.0
V V3 1 0.83077100 0.50000000 0.84181200 1.0
V V4 1 0.50449400 0.50000000 0.48926400 1.0
V V5 1 0.50166600 0.50000000 0.01444500 1.0
V V6 1 0.67326900 0.00000000 0.16951600 1.0
V V7 1 0.33937600 0.00000000 0.33168900 1.0
V V8 1 0.65115200 0.00000000 0.66974300 1.0
V V9 1 0.33077100 0.00000000 0.84181200 1.0
V V10 1 0.00449400 0.00000000 0.48926400 1.0
V V11 1 0.00166600 0.00000000 0.01444500 1.0
O O12 1 0.82604250 0.19890450 0.32588600 1.0
O O13 1 0.17106800 0.20523400 0.67172600 1.0
O O14 1 0.73726500 0.50000000 0.03192700 1.0
O O15 1 0.05906300 0.50000000 0.36502800 1.0
O O16 1 0.60699500 0.50000000 0.29683200 1.0
O O17 1 0.26913400 0.50000000 0.96663100 1.0
O O18 1 0.92746200 0.50000000 0.63161600 1.0
O O19 1 0.00310550 0.29666350 0.99823600 1.0
O O20 1 0.82604250 0.80109550 0.32588600 1.0
O O21 1 0.17106800 0.79476600 0.67172600 1.0
O O22 1 0.00310550 0.70333650 0.99823600 1.0
O O23 1 0.32604250 0.69890450 0.32588600 1.0
O O24 1 0.67106800 0.70523400 0.67172600 1.0
O O25 1 0.23726500 0.00000000 0.03192700 1.0
O O26 1 0.55906300 0.00000000 0.36502800 1.0
O O27 1 0.10699500 0.00000000 0.29683200 1.0
O O28 1 0.76913400 0.00000000 0.96663100 1.0
O O29 1 0.42746200 0.00000000 0.63161600 1.0
O O30 1 0.50310550 0.79666350 0.99823600 1.0
O O31 1 0.32604250 0.30109550 0.32588600 1.0
O O32 1 0.67106800 0.29476600 0.67172600 1.0
O O33 1 0.50310550 0.20333650 0.99823600 1.0
F F34 1 0.39892000 0.50000000 0.69979900 1.0
F F35 1 0.89892000 0.00000000 0.69979900 1.0
|
[
[
4.351792046917037,
3.3989313739942406,
8.31711326996303
],
[
2.1936161886475043,
1.7133058762258018,
5.9980156352754035
],
[
4.208834945518244,
3.287275906122364,
4.623830504205345
],
[
2.137996264718553,
1.669864392252501,
2.2795616633066498
],
[
0.029047755739303543,
0.02268751063056536,
3.708772497988225
],
[
0.010768482657248673,
0.008410634782047323,
7.132675633492409
],
[
3.2946557852956024,
0.1259424405208529,
5.9942015115233644
],
[
5.499831215160848,
1.8997231030936828,
4.677868379515756
],
[
1.5336038641490557,
1.197808680409677,
7.8151400670238615
],
[
3.613601572514967,
2.8223737774044872,
6.51118074295104
],
[
0.6915809135128569,
0.5401535825361233,
5.452245397621582
],
[
4.9714322569633955,
3.8828962619780296,
2.8819791910716654
],
[
2.7629754703680858,
2.1579992588257086,
4.1315458712509034
],
[
4.053668625555359,
1.513353888343113,
1.7400725073575602
],
[
0.920209769057704,
3.166043623015466,
5.994201511523364
],
[
3.175299781039845,
4.875916587085331,
4.677868379515756
],
[
2.4501523246449906,
3.5664019548014823,
1.7400725073575596
],
[
5.810326788868435,
4.5381079341405925,
5.257147073085704
]
] |
[
[
5.2033432639555,
0,
1.7166541549694039
],
[
1.2603318004200126,
5.048400229320287,
1.7166541549694039
],
[
0,
0,
7.23141351
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -2.515247
| 0
| 0.02838
| 8
| 8
|
[
"F",
"O",
"V"
] |
mp-795
|
mp-795
|
LiSi
|
# generated using pymatgen
data_LiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19283505
_cell_length_b 7.19283505
_cell_length_c 7.19283505
_cell_angle_alpha 99.16318711
_cell_angle_beta 99.16318711
_cell_angle_gamma 132.96145310
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSi
_chemical_formula_sum 'Li8 Si8'
_cell_volume 249.70904868
_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
Li Li0 1 0.48970200 0.20619300 0.55455200 1
Li Li1 1 0.45619300 0.40164000 0.21649100 1
Li Li2 1 0.18514900 0.23970200 0.78350900 1
Li Li3 1 0.65164000 0.93514900 0.44544800 1
Li Li4 1 0.76029800 0.54380700 0.94544800 1
Li Li5 1 0.79380700 0.34836000 0.28350900 1
Li Li6 1 0.06485100 0.51029800 0.71649100 1
Li Li7 1 0.59836000 0.81485100 0.05455200 1
Si Si8 1 0.91969700 0.73303600 0.59197800 1
Si Si9 1 0.98303600 0.89105800 0.31333900 1
Si Si10 1 0.57771900 0.66969700 0.68666100 1
Si Si11 1 0.14105800 0.32771900 0.40802200 1
Si Si12 1 0.33030300 0.01696400 0.90802200 1
Si Si13 1 0.26696400 0.85894200 0.18666100 1
Si Si14 1 0.67228100 0.08030300 0.81333900 1
Si Si15 1 0.10894200 0.42228100 0.09197800 1
|
# generated using pymatgen
data_LiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32715800
_cell_length_b 9.32715800
_cell_length_c 5.74071000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSi
_chemical_formula_sum 'Li16 Si16'
_cell_volume 499.41809813
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.63552200 0.41903050 0.67932875 1.0
Li Li1 1 0.58096950 0.13552200 0.42932875 1.0
Li Li2 1 0.41903050 0.86447800 0.42932875 1.0
Li Li3 1 0.36447800 0.58096950 0.67932875 1.0
Li Li4 1 0.86447800 0.58096950 0.57067125 1.0
Li Li5 1 0.41903050 0.36447800 0.32067125 1.0
Li Li6 1 0.58096950 0.63552200 0.32067125 1.0
Li Li7 1 0.13552200 0.41903050 0.57067125 1.0
Li Li8 1 0.13552200 0.91903050 0.17932875 1.0
Li Li9 1 0.08096950 0.63552200 0.92932875 1.0
Li Li10 1 0.91903050 0.36447800 0.92932875 1.0
Li Li11 1 0.86447800 0.08096950 0.17932875 1.0
Li Li12 1 0.36447800 0.08096950 0.07067125 1.0
Li Li13 1 0.91903050 0.86447800 0.82067125 1.0
Li Li14 1 0.08096950 0.13552200 0.82067125 1.0
Li Li15 1 0.63552200 0.91903050 0.07067125 1.0
Si Si16 1 0.70265900 0.38931950 0.21962275 1.0
Si Si17 1 0.61068050 0.20265900 0.96962275 1.0
Si Si18 1 0.38931950 0.79734100 0.96962275 1.0
Si Si19 1 0.29734100 0.61068050 0.21962275 1.0
Si Si20 1 0.79734100 0.61068050 0.03037725 1.0
Si Si21 1 0.38931950 0.29734100 0.78037725 1.0
Si Si22 1 0.61068050 0.70265900 0.78037725 1.0
Si Si23 1 0.20265900 0.38931950 0.03037725 1.0
Si Si24 1 0.20265900 0.88931950 0.71962275 1.0
Si Si25 1 0.11068050 0.70265900 0.46962275 1.0
Si Si26 1 0.88931950 0.29734100 0.46962275 1.0
Si Si27 1 0.79734100 0.11068050 0.71962275 1.0
Si Si28 1 0.29734100 0.11068050 0.53037725 1.0
Si Si29 1 0.88931950 0.79734100 0.28037725 1.0
Si Si30 1 0.11068050 0.20265900 0.28037725 1.0
Si Si31 1 0.70265900 0.88931950 0.53037725 1.0
|
[
[
4.889638529238179,
3.6574349614651447,
4.167264871006201
],
[
1.54437161929919,
1.4278223723700403,
1.064520434479531
],
[
4.463430819859866,
5.167474302180127,
8.74298483131743
],
[
3.7500667220012835,
2.9378617130850233,
6.785677176926718
],
[
5.637972719785606,
6.235510050360106,
4.010899782843217
],
[
1.0875311930152691,
1.8698259649050435,
3.6773338727582896
],
[
6.064180429163919,
4.725470709645124,
6.628014872531988
],
[
4.145641714473989,
0.35978662419006147,
7.439885744583018
],
[
2.300530456899719,
3.9042705348068596,
2.343841202032998
],
[
3.8656783167656994,
2.0665636647068752,
2.3439737828480403
],
[
6.9817354427199225,
4.528733009843292,
9.569790419296856
],
[
5.914980490505496,
2.691026139743309,
8.42448621797594
],
[
2.9632751679632525,
5.9886744770183915,
3.5434498875445044
],
[
4.030030119709574,
1.2310846725682094,
4.688754088661694
],
[
3.5458758063038616,
5.364212001981959,
5.801209284552564
],
[
1.9807279459697762,
0.6066221975317756,
5.801076703533796
]
] |
[
[
5.263805624160813,
0,
2.2908735642719145
],
[
2.6319028125485127,
6.595296674550167,
1.1454367823396827
],
[
0,
0,
7.192835050000001
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.162075
| 0
| 0.015967
| 88
| 88
|
[
"Li",
"Si"
] |
mp-1112625
|
mp-1112625
|
Cs2KAsCl6
|
# generated using pymatgen
data_Cs2KAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84324114
_cell_length_b 7.84324114
_cell_length_c 7.84324114
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KAsCl6
_chemical_formula_sum 'Cs2 K1 As1 Cl6'
_cell_volume 341.17068361
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77304900 0.22695100 0.22695100 1
Cl Cl5 1 0.22695100 0.22695100 0.77304900 1
Cl Cl6 1 0.22695100 0.77304900 0.77304900 1
Cl Cl7 1 0.22695100 0.77304900 0.22695100 1
Cl Cl8 1 0.77304900 0.22695100 0.77304900 1
Cl Cl9 1 0.77304900 0.77304900 0.22695100 1
|
# generated using pymatgen
data_Cs2KAsCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09201799
_cell_length_b 11.09201799
_cell_length_c 11.09201799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KAsCl6
_chemical_formula_sum 'Cs8 K4 As4 Cl24'
_cell_volume 1364.68273192
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
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 0.22695100 0.00000000 1.0
Cl Cl17 1 0.72695100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77304900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72695100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27304900 1.0
Cl Cl21 1 0.77304900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72695100 0.50000000 1.0
Cl Cl23 1 0.72695100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27304900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22695100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77304900 1.0
Cl Cl27 1 0.77304900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22695100 0.50000000 1.0
Cl Cl29 1 0.22695100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77304900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22695100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77304900 1.0
Cl Cl33 1 0.27304900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72695100 0.00000000 1.0
Cl Cl35 1 0.22695100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27304900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72695100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27304900 1.0
Cl Cl39 1 0.27304900 0.50000000 0.00000000 1.0
|
[
[
2.2641486917490736,
1.6009948935504195,
3.92162057
],
[
6.792446075247222,
4.80298468065126,
11.764861710000002
],
[
4.528297383498147,
3.2019897871008394,
7.843241140000003
],
[
0,
0,
0
],
[
3.291850311231361,
4.950590005857034,
5.701651989964142
],
[
2.0554032389645753,
1.4533895683446456,
7.84324114
],
[
5.764744455764932,
1.453389568344645,
9.98483029003586
],
[
3.291850311231361,
4.950590005857034,
9.984830290035859
],
[
5.764744455764932,
1.453389568344645,
5.701651989964143
],
[
7.001191528031717,
4.950590005857034,
7.843241140000003
]
] |
[
[
6.792446075247221,
0,
3.9216205700000013
],
[
2.264148691749074,
6.4039795742016805,
3.921620570000001
],
[
0,
0,
7.84324114
]
] |
[
55,
55,
19,
33,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.850615
| 3.4842
| 0.021537
| 225
| 225
|
[
"As",
"Cl",
"Cs",
"K"
] |
mp-1211371
|
mp-1211371
|
NaCu2H3O10
|
# generated using pymatgen
data_NaCu2H3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21355848
_cell_length_b 6.21355848
_cell_length_c 6.87066560
_cell_angle_alpha 67.01535992
_cell_angle_beta 67.01535992
_cell_angle_gamma 57.02092625
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2H3O10
_chemical_formula_sum 'Na1 Cu2 H3 O10'
_cell_volume 199.34492415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
H H3 1 0.49453500 0.49453500 0.25185300 1
H H4 1 0.50546500 0.50546500 0.74814700 1
H H5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.27905000 0.27905000 0.83157000 1
O O7 1 0.72095000 0.72095000 0.16843000 1
O O8 1 0.42841000 0.42841000 0.40454600 1
O O9 1 0.57159000 0.57159000 0.59545400 1
O O10 1 0.40863600 0.01971100 0.81786600 1
O O11 1 0.59136400 0.98028900 0.18213400 1
O O12 1 0.98028900 0.59136400 0.18213400 1
O O13 1 0.01971100 0.40863600 0.81786600 1
O O14 1 0.14809200 0.14809200 0.52910500 1
O O15 1 0.85190800 0.85190800 0.47089500 1
|
# generated using pymatgen
data_NaCu2H3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92008000
_cell_length_b 5.93170200
_cell_length_c 6.87066560
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.38326507
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu2H3O10
_chemical_formula_sum 'Na2 Cu4 H6 O20'
_cell_volume 398.68984873
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu3 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu4 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu5 1 0.75000000 0.25000000 0.50000000 1.0
H H6 1 0.00546500 0.50000000 0.25185300 1.0
H H7 1 0.49453500 0.00000000 0.74814700 1.0
H H8 1 0.00000000 0.50000000 0.50000000 1.0
H H9 1 0.50546500 0.00000000 0.25185300 1.0
H H10 1 0.99453500 0.50000000 0.74814700 1.0
H H11 1 0.50000000 0.00000000 0.50000000 1.0
O O12 1 0.22095000 0.50000000 0.83157000 1.0
O O13 1 0.27905000 0.00000000 0.16843000 1.0
O O14 1 0.07159000 0.50000000 0.40454600 1.0
O O15 1 0.42841000 0.00000000 0.59545400 1.0
O O16 1 0.28582650 0.30553750 0.81786600 1.0
O O17 1 0.21417350 0.19446250 0.18213400 1.0
O O18 1 0.21417350 0.80553750 0.18213400 1.0
O O19 1 0.28582650 0.69446250 0.81786600 1.0
O O20 1 0.35190800 0.50000000 0.52910500 1.0
O O21 1 0.14809200 0.00000000 0.47089500 1.0
O O22 1 0.72095000 0.00000000 0.83157000 1.0
O O23 1 0.77905000 0.50000000 0.16843000 1.0
O O24 1 0.57159000 0.00000000 0.40454600 1.0
O O25 1 0.92841000 0.50000000 0.59545400 1.0
O O26 1 0.78582650 0.80553750 0.81786600 1.0
O O27 1 0.71417350 0.69446250 0.18213400 1.0
O O28 1 0.71417350 0.30553750 0.18213400 1.0
O O29 1 0.78582650 0.19446250 0.81786600 1.0
O O30 1 0.85190800 0.00000000 0.52910500 1.0
O O31 1 0.64809200 0.50000000 0.47089500 1.0
|
[
[
0,
0,
0
],
[
1.482925500564104,
2.4456654610145394,
2.2221841451879802
],
[
4.448776501692315,
2.4456654610145394,
2.2221841451879802
],
[
2.9658510011282093,
0.05346224697777781,
1.703878313762609
],
[
-3.995119526282868e-15,
4.837868675051301,
2.7404899766133504
],
[
2.9658510011282098,
5.43046821069768e-16,
3.4353328
],
[
2.9658510011282098,
2.1614791344446496,
4.641258611869137
],
[
-2.092153611184866e-15,
2.72985178758443,
-0.19689032149317648
],
[
2.96585100112821,
0.7003407614161239,
2.43210303702563
],
[
-3.0266101860246637e-15,
4.190990160612956,
2.0122652533503307
],
[
1.8123574005144196,
2.7961439955706893,
4.232283655671089
],
[
1.1534936006137866,
2.09518692645839,
0.2120846347048717
],
[
-1.1534936006137917,
2.095186926458391,
0.21208463470487082
],
[
4.119344601741998,
2.7961439955706893,
4.23228365567109
],
[
2.965851001128209,
3.442596964218818,
1.9276366550176471
],
[
-2.1559707526709036e-15,
1.4487339578102607,
2.516731635358313
]
] |
[
[
5.931702002256421,
0,
3.6321199352796364e-16
],
[
-2.9658510011282133,
4.891330922029079,
-2.42629730962404
],
[
0,
0,
6.8706656
]
] |
[
11,
29,
29,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.806486
| 0
| 0.022804
| 12
| 12
|
[
"Cu",
"H",
"Na",
"O"
] |
mp-1084830
|
mp-1084830
|
LaGe
|
# generated using pymatgen
data_LaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30508271
_cell_length_b 7.30508271
_cell_length_c 6.78457100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.39097650
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe
_chemical_formula_sum 'La4 Ge4'
_cell_volume 215.91103506
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95198400 0.04801600 0.25000000 1
La La1 1 0.04801600 0.95198400 0.75000000 1
La La2 1 0.77445900 0.22554100 0.75000000 1
La La3 1 0.22554100 0.77445900 0.25000000 1
Ge Ge4 1 0.59812800 0.40187200 0.44450300 1
Ge Ge5 1 0.40187200 0.59812800 0.55549700 1
Ge Ge6 1 0.59812800 0.40187200 0.05549700 1
Ge Ge7 1 0.40187200 0.59812800 0.94450300 1
|
# generated using pymatgen
data_LaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58857400
_cell_length_b 13.87090200
_cell_length_c 6.78457100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe
_chemical_formula_sum 'La8 Ge8'
_cell_volume 431.82206999
_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
La La0 1 0.50000000 0.54801600 0.25000000 1.0
La La1 1 0.00000000 0.95198400 0.75000000 1.0
La La2 1 0.50000000 0.72554100 0.75000000 1.0
La La3 1 0.00000000 0.77445900 0.25000000 1.0
La La4 1 0.00000000 0.04801600 0.25000000 1.0
La La5 1 0.50000000 0.45198400 0.75000000 1.0
La La6 1 0.00000000 0.22554100 0.75000000 1.0
La La7 1 0.50000000 0.27445900 0.25000000 1.0
Ge Ge8 1 0.50000000 0.90187200 0.44450300 1.0
Ge Ge9 1 0.00000000 0.59812800 0.55549700 1.0
Ge Ge10 1 0.50000000 0.90187200 0.05549700 1.0
Ge Ge11 1 0.00000000 0.59812800 0.94450300 1.0
Ge Ge12 1 0.00000000 0.40187200 0.44450300 1.0
Ge Ge13 1 0.50000000 0.09812800 0.55549700 1.0
Ge Ge14 1 0.00000000 0.40187200 0.05549700 1.0
Ge Ge15 1 0.50000000 0.09812800 0.94450300 1.0
|
[
[
4.147218902708131,
1.69614275,
5.231637189400916
],
[
0.2091766908187897,
5.088428250000001,
0.6323248528227721
],
[
3.3738497749672653,
5.088428250000001,
2.8938025197624047
],
[
0.9825458185596553,
1.69614275,
2.9701595224612825
],
[
2.6056821835650696,
3.0157621632129996,
0.57169168955805
],
[
1.7507134099618513,
3.7688088367870005,
5.292270352665638
],
[
2.605682183565069,
0.37652333678699995,
0.5716916895580498
],
[
1.7507134099618518,
6.408047663213,
5.292270352665638
]
] |
[
[
4.356395593526919,
0,
-1.4411206677763118
],
[
1.0910422293439265e-15,
6.784571,
4.1543515793689783e-16
],
[
0,
0,
7.30508271
]
] |
[
57,
57,
57,
57,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.851778
| 0
| 0
| 63
| 63
|
[
"Ge",
"La"
] |
mp-550454
|
mp-550454
|
Ba2Mn2As2O
|
# generated using pymatgen
data_Ba2Mn2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29224104
_cell_length_b 6.53718301
_cell_length_c 7.14345218
_cell_angle_alpha 79.62747549
_cell_angle_beta 107.49735226
_cell_angle_gamma 70.82055560
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn2As2O
_chemical_formula_sum 'Ba2 Mn2 As2 O1'
_cell_volume 171.68726491
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75319100 0.19633900 0.70283800 1
Ba Ba1 1 0.24681700 0.80365500 0.29717000 1
Mn Mn2 1 0.61427300 0.69726400 0.92580700 1
Mn Mn3 1 0.38572400 0.30274400 0.07419000 1
As As4 1 0.96491500 0.35001600 0.27967700 1
As As5 1 0.03508200 0.64997900 0.72031800 1
O O6 1 0.49999900 0.00000500 0.99999900 1
|
# generated using pymatgen
data_Ba2Mn2As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.34866449
_cell_length_b 4.29224104
_cell_length_c 7.64835986
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.11055805
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn2As2O
_chemical_formula_sum 'Ba4 Mn4 As4 O2'
_cell_volume 343.37455981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94958650 0.00000000 0.70283900 1.0
Ba Ba1 1 0.05041350 0.00000000 0.29716100 1.0
Ba Ba2 1 0.44958650 0.50000000 0.70283900 1.0
Ba Ba3 1 0.55041350 0.50000000 0.29716100 1.0
Mn Mn4 1 0.31153350 0.00000000 0.92580800 1.0
Mn Mn5 1 0.68846650 0.00000000 0.07419200 1.0
Mn Mn6 1 0.81153350 0.50000000 0.92580800 1.0
Mn Mn7 1 0.18846650 0.50000000 0.07419200 1.0
As As8 1 0.81484450 0.50000000 0.27967800 1.0
As As9 1 0.18515550 0.50000000 0.72032200 1.0
As As10 1 0.31484450 0.00000000 0.27967800 1.0
As As11 1 0.68515550 0.00000000 0.72032200 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
O O13 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0.9790440347718953,
4.7183798712038065,
3.101622787391806
],
[
0.49571561311611123,
1.1527625401898456,
1.5730980474330591
],
[
1.7219452272389746,
1.7773955046826406,
5.463977307275514
],
[
-0.24720622586215743,
4.093664711210424,
-0.7893004905534524
],
[
2.2472655970156645,
3.816125732372898,
-0.012077912908030512
],
[
-0.7725156122949316,
2.0550108079135705,
4.686710940903926
],
[
-0.5723606934025729,
5.87107782921462,
5.319042303579746
]
] |
[
[
4.094208238063574,
0,
-1.2887172105751712
],
[
-2.6194574386803633,
5.871107184750544,
-1.179069694958158
],
[
0,
0,
7.142465407356369
]
] |
[
56,
56,
25,
25,
33,
33,
8
] |
[
1,
1,
1
] | -1.271042
| 0
| 0.013754
| 12
| 12
|
[
"As",
"Ba",
"Mn",
"O"
] |
mp-1223788
|
mp-1223788
|
HoAlGa
|
# generated using pymatgen
data_HoAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44680963
_cell_length_b 4.44680963
_cell_length_c 3.54987800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999451
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlGa
_chemical_formula_sum 'Ho1 Al1 Ga1'
_cell_volume 60.79126192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_HoAlGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44680963
_cell_length_b 4.44680963
_cell_length_c 3.54987800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlGa
_chemical_formula_sum 'Ho1 Al1 Ga1'
_cell_volume 60.79125853
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
4.91467023569434e-16,
1.283683439472249,
2.2234046919992845
],
[
1.774939,
0,
1.086836682515902e-16
],
[
1.774939000000001,
2.567366878944498,
-2.4600143140665126e-7
]
] |
[
[
3.549878,
0,
2.173673365031804e-16
],
[
1.4744010707083017e-15,
3.851050318416746,
-2.2234051840021465
],
[
0,
0,
4.44680963
]
] |
[
67,
13,
31
] |
[
1,
1,
1
] | -0.559418
| 0
| 0.010055
| 187
| 187
|
[
"Al",
"Ga",
"Ho"
] |
mp-863250
|
mp-863250
|
TaMn2Ge
|
# generated using pymatgen
data_TaMn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21868674
_cell_length_b 4.21868674
_cell_length_c 4.21868674
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMn2Ge
_chemical_formula_sum 'Ta1 Mn2 Ge1'
_cell_volume 53.09050241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.25000000 0.25000000 0.25000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TaMn2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96612400
_cell_length_b 5.96612400
_cell_length_c 5.96612400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMn2Ge
_chemical_formula_sum 'Ta4 Mn8 Ge4'
_cell_volume 212.36200996
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn9 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn10 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.2178299624828526,
0.8611358248037845,
2.1093433700000013
],
[
3.6534898874485564,
2.58340747441135,
6.328030109999999
],
[
2.4356599249657043,
1.7222716496075667,
4.21868674
]
] |
[
[
3.653489887448557,
0,
2.1093433700000004
],
[
1.2178299624828521,
3.4445432992151335,
2.10934337
],
[
0,
0,
4.218686739999999
]
] |
[
73,
25,
25,
32
] |
[
1,
1,
1
] | -0.206569
| 0
| 0.004156
| 225
| 225
|
[
"Ge",
"Mn",
"Ta"
] |
mp-13530
|
mp-13530
|
SmAsO4
|
# generated using pymatgen
data_SmAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83651915
_cell_length_b 6.83651915
_cell_length_c 6.83651915
_cell_angle_alpha 135.93768079
_cell_angle_beta 135.93768079
_cell_angle_gamma 64.07669640
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAsO4
_chemical_formula_sum 'Sm2 As2 O8'
_cell_volume 152.44840675
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.75000000 0.25000000 0.50000000 1
As As2 1 0.50000000 0.50000000 0.00000000 1
As As3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.17226300 0.56400300 0.89264700 1
O O5 1 0.31400300 0.92135600 0.89174000 1
O O6 1 0.02961700 0.42226300 0.10826000 1
O O7 1 0.67135600 0.27961700 0.10735300 1
O O8 1 0.07864400 0.97038300 0.39264700 1
O O9 1 0.72038300 0.82773700 0.39174000 1
O O10 1 0.43599700 0.32864400 0.60826000 1
O O11 1 0.57773700 0.68599700 0.60735300 1
|
# generated using pymatgen
data_SmAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12890400
_cell_length_b 5.12890400
_cell_length_c 11.59054200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAsO4
_chemical_formula_sum 'Sm4 As4 O16'
_cell_volume 304.89681359
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.75000000 1.0
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.50000000 0.00000000 0.25000000 1.0
As As5 1 0.00000000 0.00000000 0.50000000 1.0
As As6 1 0.00000000 0.50000000 0.75000000 1.0
As As7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.24954650 0.64219350 0.67180950 1.0
O O9 1 0.85780650 0.24954650 0.42180950 1.0
O O10 1 0.14219350 0.75045350 0.42180950 1.0
O O11 1 0.75045350 0.35780650 0.67180950 1.0
O O12 1 0.24954650 0.14219350 0.57819050 1.0
O O13 1 0.35780650 0.24954650 0.32819050 1.0
O O14 1 0.64219350 0.75045350 0.32819050 1.0
O O15 1 0.75045350 0.85780650 0.57819050 1.0
O O16 1 0.74954650 0.14219350 0.17180950 1.0
O O17 1 0.35780650 0.74954650 0.92180950 1.0
O O18 1 0.64219350 0.25045350 0.92180950 1.0
O O19 1 0.25045350 0.85780650 0.17180950 1.0
O O20 1 0.74954650 0.64219350 0.07819050 1.0
O O21 1 0.85780650 0.74954650 0.82819050 1.0
O O22 1 0.14219350 0.25045350 0.82819050 1.0
O O23 1 0.25045350 0.35780650 0.07819050 1.0
|
[
[
0,
0,
0
],
[
3.3711619675737237,
1.172554217623344,
1.4943524184179713
],
[
1.9879325439434083,
2.3451084352466878,
4.912611993188126
],
[
0.6047031203130928,
3.5176626528700323,
1.49435241795828
],
[
0.6013173133946329,
1.3114596804598764,
4.898044206641509
],
[
1.1641503075946014,
1.9805050463851448,
0.9326504470368316
],
[
-0.5764898494121561,
4.321364145147165,
0.5195790253710599
],
[
2.7527980161833554,
2.6452963856088756,
3.3907082640403883
],
[
-0.16016235192685427,
3.2174747025078445,
3.0162561471060165
],
[
3.169125513668657,
1.5414069429695543,
-0.9491337642246541
],
[
1.4284853566618996,
3.8822660417315755,
-1.3622051858904267
],
[
1.9913183508618681,
4.551311407656844,
1.5089202045048973
]
] |
[
[
4.754391391204039,
0,
-1.9239071563521837
],
[
-0.7785263033172225,
4.690216870493376,
-1.9239071572715654
],
[
0,
0,
6.836519150000001
]
] |
[
62,
62,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.800361
| 3.7142
| 0.020281
| 88
| 88
|
[
"As",
"O",
"Sm"
] |
mp-1228046
|
mp-1228046
|
BaFeCuPb2ClO5
|
# generated using pymatgen
data_BaFeCuPb2ClO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97283400
_cell_length_b 3.97283400
_cell_length_c 11.59392800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaFeCuPb2ClO5
_chemical_formula_sum 'Ba1 Fe1 Cu1 Pb2 Cl1 O5'
_cell_volume 182.99171904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51404800 1
Fe Fe1 1 0.00000000 0.00000000 0.32540800 1
Cu Cu2 1 0.00000000 0.00000000 0.68934400 1
Pb Pb3 1 0.50000000 0.50000000 0.83231500 1
Pb Pb4 1 0.50000000 0.50000000 0.16108400 1
Cl Cl5 1 0.00000000 0.00000000 0.00670800 1
O O6 1 0.00000000 0.50000000 0.70649100 1
O O7 1 0.50000000 0.00000000 0.70649100 1
O O8 1 0.00000000 0.50000000 0.28555600 1
O O9 1 0.50000000 0.00000000 0.28555600 1
O O10 1 0.00000000 0.00000000 0.48699900 1
|
# generated using pymatgen
data_BaFeCuPb2ClO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97283400
_cell_length_b 3.97283400
_cell_length_c 11.59392800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaFeCuPb2ClO5
_chemical_formula_sum 'Ba1 Fe1 Cu1 Pb2 Cl1 O5'
_cell_volume 182.99171904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51404800 1.0
Fe Fe1 1 0.00000000 0.00000000 0.32540800 1.0
Cu Cu2 1 0.00000000 0.00000000 0.68934400 1.0
Pb Pb3 1 0.50000000 0.50000000 0.83231500 1.0
Pb Pb4 1 0.50000000 0.50000000 0.16108400 1.0
Cl Cl5 1 0.00000000 0.00000000 0.00670800 1.0
O O6 1 0.00000000 0.50000000 0.70649100 1.0
O O7 1 0.50000000 0.00000000 0.70649100 1.0
O O8 1 0.00000000 0.50000000 0.28555600 1.0
O O9 1 0.50000000 0.00000000 0.28555600 1.0
O O10 1 0.00000000 0.00000000 0.48699900 1.0
|
[
[
1.9864169999999999,
1.986417,
5.959835500544
],
[
0,
0,
3.7727569226239996
],
[
0,
0,
7.992204703232
],
[
1.9864169999999999,
1.986417,
9.64980018332
],
[
1.9864169999999999,
1.986417,
1.8675962979520002
],
[
0,
0,
0.07777206902400001
],
[
-1.216329610410944e-16,
1.986417,
8.191005786648
],
[
1.986417,
0,
8.191005786648
],
[
-1.216329610410944e-16,
1.986417,
3.310715703968
],
[
1.986417,
0,
3.310715703968
],
[
0,
0,
5.646231342072
]
] |
[
[
3.972834,
0,
2.432659220821888e-16
],
[
-2.432659220821888e-16,
3.972834,
2.432659220821888e-16
],
[
0,
0,
11.593928
]
] |
[
56,
26,
29,
82,
82,
17,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.760719
| 0
| 0.031806
| 99
| 99
|
[
"Ba",
"Cl",
"Cu",
"Fe",
"O",
"Pb"
] |
mp-1216928
|
mp-1216928
|
Tm4CuGe8
|
# generated using pymatgen
data_Tm4CuGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94789800
_cell_length_b 4.03420200
_cell_length_c 16.29403900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4CuGe8
_chemical_formula_sum 'Tm4 Cu1 Ge8'
_cell_volume 259.50893495
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.00000000 0.09857900 1
Tm Tm1 1 0.25000000 0.50000000 0.60874900 1
Tm Tm2 1 0.75000000 0.50000000 0.39844200 1
Tm Tm3 1 0.75000000 0.00000000 0.89312800 1
Cu Cu4 1 0.25000000 0.00000000 0.32307700 1
Ge Ge5 1 0.25000000 0.00000000 0.46583100 1
Ge Ge6 1 0.25000000 0.50000000 0.94472100 1
Ge Ge7 1 0.75000000 0.50000000 0.04675900 1
Ge Ge8 1 0.75000000 0.00000000 0.56396600 1
Ge Ge9 1 0.25000000 0.50000000 0.23662200 1
Ge Ge10 1 0.25000000 0.00000000 0.74723600 1
Ge Ge11 1 0.75000000 0.00000000 0.23617200 1
Ge Ge12 1 0.75000000 0.50000000 0.75471900 1
|
# generated using pymatgen
data_Tm4CuGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94789800
_cell_length_b 4.03420200
_cell_length_c 16.29403900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4CuGe8
_chemical_formula_sum 'Tm4 Cu1 Ge8'
_cell_volume 259.50893495
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.09857900 1.0
Tm Tm1 1 0.00000000 0.50000000 0.60874900 1.0
Tm Tm2 1 0.50000000 0.50000000 0.39844200 1.0
Tm Tm3 1 0.50000000 0.00000000 0.89312800 1.0
Cu Cu4 1 0.00000000 0.00000000 0.32307700 1.0
Ge Ge5 1 0.00000000 0.00000000 0.46583100 1.0
Ge Ge6 1 0.00000000 0.50000000 0.94472100 1.0
Ge Ge7 1 0.50000000 0.50000000 0.04675900 1.0
Ge Ge8 1 0.50000000 0.00000000 0.56396600 1.0
Ge Ge9 1 0.00000000 0.50000000 0.23662200 1.0
Ge Ge10 1 0.00000000 0.00000000 0.74723600 1.0
Ge Ge11 1 0.50000000 0.00000000 0.23617200 1.0
Ge Ge12 1 0.50000000 0.50000000 0.75471900 1.0
|
[
[
0.9869745,
0,
1.6062500705810001
],
[
0.9869744999999999,
2.017101,
9.918979947211001
],
[
2.9609235,
2.017101,
6.492229487238001
],
[
2.9609235,
0,
14.552662463992002
],
[
0.9869745,
0,
5.264229238003001
],
[
0.9869745,
0,
7.590268481409001
],
[
0.9869744999999999,
2.017101,
15.393320818119003
],
[
2.9609235,
2.017101,
0.7618929696010004
],
[
2.9609235,
0,
9.189283998674
],
[
0.9869744999999999,
2.017101,
3.8555280962580003
],
[
0.9869745,
0,
12.175492526204001
],
[
2.9609235,
0,
3.8481957787080003
],
[
2.9609235,
2.017101,
12.297420820041001
]
] |
[
[
3.947898,
0,
2.417390324530119e-16
],
[
-2.470236283206925e-16,
4.034202,
2.470236283206925e-16
],
[
0,
0,
16.294039
]
] |
[
69,
69,
69,
69,
29,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.557114
| 0
| 0.022466
| 25
| 25
|
[
"Cu",
"Ge",
"Tm"
] |
mp-36262
|
mp-36262
|
BrO2F
|
# generated using pymatgen
data_BrO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40075751
_cell_length_b 5.40075751
_cell_length_c 6.69900289
_cell_angle_alpha 65.57328145
_cell_angle_beta 65.57328145
_cell_angle_gamma 59.70399604
_symmetry_Int_Tables_number 1
_chemical_formula_structural BrO2F
_chemical_formula_sum 'Br2 O4 F2'
_cell_volume 148.30086339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.24653100 0.77707300 0.24860800 1
Br Br1 1 0.77707300 0.24653100 0.74860800 1
O O2 1 0.78693100 0.57399600 0.63208500 1
O O3 1 0.07390800 0.99880900 0.63004600 1
O O4 1 0.57399600 0.78693100 0.13208500 1
O O5 1 0.99880900 0.07390800 0.13004600 1
F F6 1 0.49347900 0.29167300 0.62566000 1
F F7 1 0.29167300 0.49347900 0.12566000 1
|
# generated using pymatgen
data_BrO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36830600
_cell_length_b 5.37657600
_cell_length_c 6.69900289
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.47614001
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BrO2F
_chemical_formula_sum 'Br4 O8 F4'
_cell_volume 296.60172652
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br0 1 0.51180200 0.26527100 0.75139200 1.0
Br Br1 1 0.51180200 0.73472900 0.25139200 1.0
Br Br2 1 0.01180200 0.76527100 0.75139200 1.0
Br Br3 1 0.01180200 0.23472900 0.25139200 1.0
O O4 1 0.68046350 0.89353250 0.36791500 1.0
O O5 1 0.53635850 0.46245050 0.36995400 1.0
O O6 1 0.68046350 0.10646750 0.86791500 1.0
O O7 1 0.53635850 0.53754950 0.86995400 1.0
O O8 1 0.18046350 0.39353250 0.36791500 1.0
O O9 1 0.03635850 0.96245050 0.36995400 1.0
O O10 1 0.18046350 0.60646750 0.86791500 1.0
O O11 1 0.03635850 0.03754950 0.86995400 1.0
F F12 1 0.39257600 0.89909700 0.37434000 1.0
F F13 1 0.89257600 0.60090300 0.87434000 1.0
F F14 1 0.89257600 0.39909700 0.37434000 1.0
F F15 1 0.39257600 0.10090300 0.87434000 1.0
|
[
[
5.271181174348037,
3.3048953658467477,
4.898843924411871
],
[
1.6661203418676973,
1.0343884559727539,
5.996226004207477
],
[
2.836023195313778,
0.03173260457239891,
5.4625371749428995
],
[
5.503179072026126,
1.3497573247404333,
6.9941575152120565
],
[
4.879545295294701,
2.3022395144463927,
3.6740509658996188
],
[
1.9524447946847392,
3.620264234614427,
2.7297713480234664
],
[
2.6084149145420135,
2.6755108504296774,
6.050738250212173
],
[
2.6039981726153543,
0.4050039405556832,
2.0992415585902258
]
] |
[
[
4.916575303754064,
0,
2.1759725989908127
],
[
1.9932222753521016,
4.541013819747987,
2.138794083524497
],
[
0,
0,
6.642447952343274
]
] |
[
35,
35,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -0.639713
| 2.8995
| 0
| 9
| 9
|
[
"Br",
"F",
"O"
] |
mp-1072982
|
mp-1072982
|
GdGe2
|
# generated using pymatgen
data_GdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67576122
_cell_length_b 8.67576122
_cell_length_c 8.67576122
_cell_angle_alpha 153.22439169
_cell_angle_beta 153.22439169
_cell_angle_gamma 38.22792795
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGe2
_chemical_formula_sum 'Gd2 Ge4'
_cell_volume 132.31516332
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.25000000 0.50000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
Ge Ge2 1 0.17159500 0.67159500 0.50000000 1
Ge Ge3 1 0.57840500 0.57840500 0.00000000 1
Ge Ge4 1 0.32840500 0.82840500 0.50000000 1
Ge Ge5 1 0.42159500 0.42159500 0.00000000 1
|
# generated using pymatgen
data_GdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01758600
_cell_length_b 4.01758600
_cell_length_c 16.39491801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGe2
_chemical_formula_sum 'Gd4 Ge8'
_cell_volume 264.63032703
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.75000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd2 1 0.00000000 0.50000000 0.25000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.82840500 1.0
Ge Ge5 1 0.50000000 0.50000000 0.92159500 1.0
Ge Ge6 1 0.00000000 0.50000000 0.67159500 1.0
Ge Ge7 1 0.00000000 0.00000000 0.57840500 1.0
Ge Ge8 1 0.50000000 0.00000000 0.32840500 1.0
Ge Ge9 1 0.00000000 0.00000000 0.42159500 1.0
Ge Ge10 1 0.50000000 0.00000000 0.17159500 1.0
Ge Ge11 1 0.50000000 0.50000000 0.07840500 1.0
|
[
[
2.8759556221768157,
0.9755331864569443,
3.4076453909755178
],
[
0,
0,
0
],
[
0.521969559824991,
2.620652841434206,
2.1930694584831203
],
[
2.1325820071677413,
2.2570130908505157,
0.28434071301311564
],
[
1.1001287813807754,
3.23254627730746,
4.622221322861516
],
[
1.554422785611957,
1.6451196549772615,
6.53095006863472
]
] |
[
[
3.9084088479637815,
0,
-0.9302352188728826
],
[
-0.22140405518408254,
3.9021327458277777,
-0.9302352194792813
],
[
0,
0,
8.67576122
]
] |
[
64,
64,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.55896
| 0
| 0.012451
| 141
| 141
|
[
"Gd",
"Ge"
] |
mp-867139
|
mp-867139
|
LiEr2Tc
|
# generated using pymatgen
data_LiEr2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89887679
_cell_length_b 4.89887679
_cell_length_c 4.89887679
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEr2Tc
_chemical_formula_sum 'Li1 Er2 Tc1'
_cell_volume 83.13321058
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Er Er2 1 0.75000000 0.75000000 0.75000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiEr2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92805800
_cell_length_b 6.92805800
_cell_length_c 6.92805800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEr2Tc
_chemical_formula_sum 'Li4 Er8 Tc4'
_cell_volume 332.53284187
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Er Er4 1 0.75000000 0.25000000 0.75000000 1.0
Er Er5 1 0.75000000 0.25000000 0.25000000 1.0
Er Er6 1 0.75000000 0.75000000 0.25000000 1.0
Er Er7 1 0.75000000 0.75000000 0.75000000 1.0
Er Er8 1 0.25000000 0.25000000 0.25000000 1.0
Er Er9 1 0.25000000 0.25000000 0.75000000 1.0
Er Er10 1 0.25000000 0.75000000 0.75000000 1.0
Er Er11 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.82836783343331,
1.9999580747105958,
4.898876789999998
],
[
4.242551750149965,
2.999937112065895,
7.348315184999999
],
[
1.4141839167166548,
0.9999790373552984,
2.4494383949999987
],
[
0,
0,
0
]
] |
[
[
4.242551750149965,
0,
2.4494383949999996
],
[
1.4141839167166539,
3.9999161494211934,
2.449438394999999
],
[
0,
0,
4.898876789999999
]
] |
[
3,
68,
68,
43
] |
[
1,
1,
1
] | -0.063896
| 0
| 0.021102
| 225
| 225
|
[
"Er",
"Li",
"Tc"
] |
mp-1678
|
mp-1678
|
PuRh3
|
# generated using pymatgen
data_PuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00739400
_cell_length_b 4.00739400
_cell_length_c 4.00739400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuRh3
_chemical_formula_sum 'Pu1 Rh3'
_cell_volume 64.35556846
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.00000000 0.50000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PuRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00739400
_cell_length_b 4.00739400
_cell_length_c 4.00739400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuRh3
_chemical_formula_sum 'Pu1 Rh3'
_cell_volume 64.35556846
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.003697,
0,
2.003697
],
[
-1.226910558755577e-16,
2.003697,
2.003697
],
[
2.003697,
2.003697,
2.453821117511154e-16
]
] |
[
[
4.007394,
0,
2.453821117511154e-16
],
[
-2.453821117511154e-16,
4.007394,
2.453821117511154e-16
],
[
0,
0,
4.007394
]
] |
[
94,
45,
45,
45
] |
[
1,
1,
1
] | -0.117996
| 0
| 0.030736
| 221
| 221
|
[
"Pu",
"Rh"
] |
mp-1087538
|
mp-1087538
|
Sm(SiIr)2
|
# generated using pymatgen
data_Sm(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17046000
_cell_length_b 4.17046000
_cell_length_c 9.89471200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(SiIr)2
_chemical_formula_sum 'Sm2 Si4 Ir4'
_cell_volume 172.09611966
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25565700 1
Sm Sm1 1 0.50000000 0.00000000 0.74434300 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.00000000 0.50000000 0.86977300 1
Si Si5 1 0.50000000 0.00000000 0.13022700 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1
Ir Ir8 1 0.00000000 0.50000000 0.62728900 1
Ir Ir9 1 0.50000000 0.00000000 0.37271100 1
|
# generated using pymatgen
data_Sm(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17046000
_cell_length_b 4.17046000
_cell_length_c 9.89471200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(SiIr)2
_chemical_formula_sum 'Sm2 Si4 Ir4'
_cell_volume 172.09611966
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25565700 1.0
Sm Sm1 1 0.50000000 0.00000000 0.74434300 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
Si Si3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.00000000 0.50000000 0.86977300 1.0
Si Si5 1 0.50000000 0.00000000 0.13022700 1.0
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.62728900 1.0
Ir Ir9 1 0.50000000 0.00000000 0.37271100 1.0
|
[
[
-1.2768351224930177e-16,
2.08523,
2.5296523857840003
],
[
2.08523,
0,
7.365059614216
],
[
0,
0,
4.947356
],
[
2.08523,
2.08523,
4.947356
],
[
-1.2768351224930177e-16,
2.08523,
8.606153340376
],
[
2.08523,
0,
1.2885586596240002
],
[
0,
0,
0
],
[
2.08523,
2.08523,
2.5536702449860355e-16
],
[
-1.2768351224930177e-16,
2.08523,
6.206843995768
],
[
2.08523,
0,
3.6878680042320005
]
] |
[
[
4.17046,
0,
2.5536702449860355e-16
],
[
-2.5536702449860355e-16,
4.17046,
2.5536702449860355e-16
],
[
0,
0,
9.894712
]
] |
[
62,
62,
14,
14,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -1.029797
| 0
| 0.02122
| 129
| 129
|
[
"Ir",
"Si",
"Sm"
] |
mp-1102054
|
mp-1102054
|
TbNi3
|
# generated using pymatgen
data_TbNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95675770
_cell_length_b 4.95675770
_cell_length_c 8.60425718
_cell_angle_alpha 73.25928679
_cell_angle_beta 73.25928679
_cell_angle_gamma 60.00000403
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi3
_chemical_formula_sum 'Tb3 Ni9'
_cell_volume 172.65621946
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.13883500 0.13883500 0.58349600 1
Tb Tb1 1 0.86116500 0.86116500 0.41650400 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.08000000 0.58272700 0.75454500 1
Ni Ni4 1 0.58272700 0.58272700 0.75454500 1
Ni Ni5 1 0.58272700 0.08000000 0.75454500 1
Ni Ni6 1 0.92000000 0.41727300 0.24545500 1
Ni Ni7 1 0.41727300 0.41727300 0.24545500 1
Ni Ni8 1 0.41727300 0.92000000 0.24545500 1
Ni Ni9 1 0.33292700 0.33292700 0.00121800 1
Ni Ni10 1 0.66707300 0.66707300 0.99878200 1
Ni Ni11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TbNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95675785
_cell_length_b 4.95675785
_cell_length_c 24.34318801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi3
_chemical_formula_sum 'Tb9 Ni27'
_cell_volume 517.96866951
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86116500 1.0
Tb Tb1 1 0.33333333 0.66666667 0.80550167 1.0
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb3 1 0.66666667 0.33333333 0.19449833 1.0
Tb Tb4 1 0.00000000 0.00000000 0.13883500 1.0
Tb Tb5 1 0.66666667 0.33333333 0.33333333 1.0
Tb Tb6 1 0.33333333 0.66666667 0.52783167 1.0
Tb Tb7 1 0.66666667 0.33333333 0.47216833 1.0
Tb Tb8 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni9 1 0.49909067 0.50090933 0.91818133 1.0
Ni Ni10 1 0.00181867 0.50090933 0.91818133 1.0
Ni Ni11 1 0.49909067 0.99818133 0.91818133 1.0
Ni Ni12 1 0.83424267 0.16575733 0.74848533 1.0
Ni Ni13 1 0.33151467 0.16575733 0.74848533 1.0
Ni Ni14 1 0.83424267 0.66848533 0.74848533 1.0
Ni Ni15 1 0.00000000 0.00000000 0.66707233 1.0
Ni Ni16 1 0.33333333 0.66666667 0.99959433 1.0
Ni Ni17 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni18 1 0.16575733 0.83424267 0.25151467 1.0
Ni Ni19 1 0.66848533 0.83424267 0.25151467 1.0
Ni Ni20 1 0.16575733 0.33151467 0.25151467 1.0
Ni Ni21 1 0.50090933 0.49909067 0.08181867 1.0
Ni Ni22 1 0.99818133 0.49909067 0.08181867 1.0
Ni Ni23 1 0.50090933 0.00181867 0.08181867 1.0
Ni Ni24 1 0.66666667 0.33333333 0.00040567 1.0
Ni Ni25 1 1.00000000 0.00000000 0.33292767 1.0
Ni Ni26 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni27 1 0.83242400 0.16757600 0.58484800 1.0
Ni Ni28 1 0.33515200 0.16757600 0.58484800 1.0
Ni Ni29 1 0.83242400 0.66484800 0.58484800 1.0
Ni Ni30 1 0.16757600 0.83242400 0.41515200 1.0
Ni Ni31 1 0.66484800 0.83242400 0.41515200 1.0
Ni Ni32 1 0.16757600 0.33515200 0.41515200 1.0
Ni Ni33 1 0.33333333 0.66666667 0.33373900 1.0
Ni Ni34 1 0.66666667 0.33333333 0.66626100 1.0
Ni Ni35 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
5.946598337581079,
3.640534888094477,
6.042763714473772
],
[
0.9586966263121116,
0.5869184897070792,
5.416992913338264
],
[
0,
0,
0
],
[
3.96658682091474,
3.8892571075774316,
4.021249102653872
],
[
2.881393145468603,
1.7640021533153882,
3.3034807672037716
],
[
5.267677691335599,
1.7640021533153887,
4.021249102653873
],
[
2.9387081429784505,
0.3381962702241243,
7.438507525158164
],
[
4.023901818424588,
2.4634512244861675,
8.156275860608265
],
[
1.637617272557592,
2.4634512244861675,
7.438507525158164
],
[
4.606335827449123,
2.8200200070902173,
10.498603777905078
],
[
2.298959136444068,
1.407433370711338,
0.9611528499069573
],
[
3.4526474819465953,
2.1137266889007775,
5.729878313906018
]
] |
[
[
4.746680695222249,
0,
1.4277497239060184
],
[
2.1586142686709424,
4.227453377801556,
1.4277497239060184
],
[
0,
0,
8.60425718
]
] |
[
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.403189
| 0
| 0
| 166
| 166
|
[
"Ni",
"Tb"
] |
mp-1215783
|
mp-1215783
|
Zr10Sn7
|
# generated using pymatgen
data_Zr10Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92055203
_cell_length_b 8.72017560
_cell_length_c 8.72113213
_cell_angle_alpha 119.99638024
_cell_angle_beta 90.00622685
_cell_angle_gamma 89.98754503
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr10Sn7
_chemical_formula_sum 'Zr10 Sn7'
_cell_volume 389.94805677
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.33333300 0.66664800 1
Zr Zr1 1 0.50000100 0.66668500 0.33335200 1
Zr Zr2 1 0.00000500 0.66666000 0.33334100 1
Zr Zr3 1 0.00000500 0.33331900 0.66665900 1
Zr Zr4 1 0.76486000 0.27185900 0.00000000 1
Zr Zr5 1 0.76486000 0.72812700 0.72809600 1
Zr Zr6 1 0.76486000 0.00003000 0.27190400 1
Zr Zr7 1 0.23514100 0.72814300 0.00000000 1
Zr Zr8 1 0.23513900 0.27187600 0.27190900 1
Zr Zr9 1 0.23513900 0.99996700 0.72809100 1
Sn Sn10 1 0.74467500 0.61535200 0.00000000 1
Sn Sn11 1 0.74467800 0.38465300 0.38467200 1
Sn Sn12 1 0.74467800 0.99998100 0.61532800 1
Sn Sn13 1 0.25532500 0.38465100 0.00000000 1
Sn Sn14 1 0.25532000 0.61534800 0.61532900 1
Sn Sn15 1 0.25532000 0.00001900 0.38467100 1
Sn Sn16 1 0.49999200 0.99999900 0.00000000 1
|
# generated using pymatgen
data_Zr10Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72065332
_cell_length_b 8.72065332
_cell_length_c 5.92055203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr10Sn7
_chemical_formula_sum 'Zr10 Sn7'
_cell_volume 389.93379557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr2 1 0.66666667 0.33333333 0.00000000 1.0
Zr Zr3 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr4 1 0.00000000 0.27185650 0.76486000 1.0
Zr Zr5 1 0.27185650 0.00000000 0.76486000 1.0
Zr Zr6 1 0.72814350 0.72814350 0.76486000 1.0
Zr Zr7 1 0.00000000 0.72814350 0.23514000 1.0
Zr Zr8 1 0.72814350 0.00000000 0.23514000 1.0
Zr Zr9 1 0.27185650 0.27185650 0.23514000 1.0
Sn Sn10 1 0.00000000 0.61534950 0.74467500 1.0
Sn Sn11 1 0.61534950 0.00000000 0.74467500 1.0
Sn Sn12 1 0.38465050 0.38465050 0.74467500 1.0
Sn Sn13 1 0.00000000 0.38465050 0.25532500 1.0
Sn Sn14 1 0.38465050 0.00000000 0.25532500 1.0
Sn Sn15 1 0.61534950 0.61534950 0.25532500 1.0
Sn Sn16 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.9612297867149935,
5.034779903143018,
8.720815093979818
],
[
2.960755852392709,
2.5173899515715084,
4.360568404817882
],
[
0.0005035370822596373,
2.5173899515715084,
4.360246692379085
],
[
0.00097747140454409,
5.034779903143018,
8.72049338154102
],
[
4.5287799288566575,
2.0531253445328366,
9.906822117283877
],
[
4.528393442999784,
0.00023411726549608946,
6.350447900261057
],
[
4.529428650630934,
5.498931227633869,
5.546147235452671
],
[
1.3931997925426554,
5.499059614521399,
11.895701130188826
],
[
1.3935744316083274,
7.5519206331093205,
6.7309704830434285
],
[
1.3925392296643881,
2.0532537314203667,
7.535201374977663
],
[
4.409761966203332,
4.647242824438293,
11.40430431672746
],
[
4.410326594512655,
7.552026363487286,
7.714780268608683
],
[
4.409451719336666,
2.9049647911255074,
7.043771957731201
],
[
1.5122118360657892,
2.9049496867857973,
10.39822328971085
],
[
1.511635362387067,
0.0001434912272399282,
5.366611948746326
],
[
1.5125102389848584,
4.647212615758874,
6.037607176970787
],
[
2.961650434647519,
7.552162302544672,
13.081057417741844
]
] |
[
[
5.920551995036859,
0,
0.0006434300250333544
],
[
0.0014218029668533587,
7.552169854714526,
4.359609037385447
],
[
0,
0,
8.72113103010036
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.573846
| 0
| 0.005831
| 162
| 162
|
[
"Sn",
"Zr"
] |
mp-1106241
|
mp-1106241
|
BaTbMn2O5
|
# generated using pymatgen
data_BaTbMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63071300
_cell_length_b 5.63071300
_cell_length_c 7.84965800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbMn2O5
_chemical_formula_sum 'Ba2 Tb2 Mn4 O10'
_cell_volume 248.87284869
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1
Tb Tb2 1 0.00000000 0.00000000 0.50000000 1
Tb Tb3 1 0.50000000 0.50000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.25659100 1
Mn Mn5 1 0.50000000 0.00000000 0.74340900 1
Mn Mn6 1 0.00000000 0.50000000 0.72532500 1
Mn Mn7 1 0.50000000 0.00000000 0.27467500 1
O O8 1 0.24347300 0.74347300 0.67978400 1
O O9 1 0.75652700 0.74347300 0.67978400 1
O O10 1 0.24347300 0.25652700 0.67978400 1
O O11 1 0.75652700 0.25652700 0.67978400 1
O O12 1 0.25652700 0.75652700 0.32021600 1
O O13 1 0.74347300 0.75652700 0.32021600 1
O O14 1 0.25652700 0.24347300 0.32021600 1
O O15 1 0.74347300 0.24347300 0.32021600 1
O O16 1 0.00000000 0.50000000 0.99315100 1
O O17 1 0.50000000 0.00000000 0.00684900 1
|
# generated using pymatgen
data_BaTbMn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63071300
_cell_length_b 5.63071300
_cell_length_c 7.84965800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbMn2O5
_chemical_formula_sum 'Ba2 Tb2 Mn4 O10'
_cell_volume 248.87284869
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb2 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25659100 1.0
Mn Mn5 1 0.50000000 0.00000000 0.74340900 1.0
Mn Mn6 1 0.00000000 0.50000000 0.72532500 1.0
Mn Mn7 1 0.50000000 0.00000000 0.27467500 1.0
O O8 1 0.24347300 0.74347300 0.67978400 1.0
O O9 1 0.75652700 0.74347300 0.67978400 1.0
O O10 1 0.24347300 0.25652700 0.67978400 1.0
O O11 1 0.75652700 0.25652700 0.67978400 1.0
O O12 1 0.25652700 0.75652700 0.32021600 1.0
O O13 1 0.74347300 0.75652700 0.32021600 1.0
O O14 1 0.25652700 0.24347300 0.32021600 1.0
O O15 1 0.74347300 0.24347300 0.32021600 1.0
O O16 1 0.00000000 0.50000000 0.99315100 1.0
O O17 1 0.50000000 0.00000000 0.00684900 1.0
|
[
[
0,
0,
0
],
[
2.8153565,
2.8153565,
3.4478173261836955e-16
],
[
0,
0,
3.924829
],
[
2.8153565,
2.8153565,
3.9248290000000003
],
[
-1.7239086630918478e-16,
2.8153565,
2.0141515958780003
],
[
2.8153565,
0,
5.8355064041219995
],
[
-1.7239086630918478e-16,
2.8153565,
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],
[
2.8153565,
0,
2.15610481115
],
[
1.3709265862489999,
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5.336071913872001
],
[
4.259786413751,
4.186283086249,
5.336071913872001
],
[
1.370926586249,
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],
[
4.259786413751,
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[
1.4444299137509997,
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[
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],
[
1.444429913751,
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],
[
4.186283086249,
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],
[
-1.7239086630918478e-16,
2.8153565,
7.795895692358
],
[
2.8153565,
0,
0.05376230764200017
]
] |
[
[
5.630713,
0,
3.4478173261836955e-16
],
[
-3.4478173261836955e-16,
5.630713,
3.4478173261836955e-16
],
[
0,
0,
7.849658
]
] |
[
56,
56,
65,
65,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.794235
| 0.1502
| 0
| 129
| 129
|
[
"Ba",
"Mn",
"O",
"Tb"
] |
mp-562100
|
mp-562100
|
NbS3
|
# generated using pymatgen
data_NbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03627400
_cell_length_b 6.81471518
_cell_length_c 9.60749256
_cell_angle_alpha 89.95955168
_cell_angle_beta 83.17267983
_cell_angle_gamma 89.98668227
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS3
_chemical_formula_sum 'Nb4 S12'
_cell_volume 327.39830228
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71806300 0.85070200 0.64093500 1
Nb Nb1 1 0.71563300 0.40196300 0.64947700 1
Nb Nb2 1 0.28193700 0.14929800 0.35906500 1
Nb Nb3 1 0.28436700 0.59803700 0.35052300 1
S S4 1 0.52811000 0.36826800 0.17407700 1
S S5 1 0.75928500 0.13390900 0.45853700 1
S S6 1 0.76403900 0.61468600 0.43977900 1
S S7 1 0.23596100 0.38531400 0.56022100 1
S S8 1 0.87160300 0.63122600 0.82960300 1
S S9 1 0.24071500 0.86609100 0.54146300 1
S S10 1 0.51930100 0.87738600 0.19903100 1
S S11 1 0.48069900 0.12261400 0.80096900 1
S S12 1 0.47189000 0.63173200 0.82592300 1
S S13 1 0.12839700 0.36877400 0.17039700 1
S S14 1 0.11907700 0.87714800 0.19816500 1
S S15 1 0.88092300 0.12285200 0.80183500 1
|
# generated using pymatgen
data_NbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03627400
_cell_length_b 6.81471518
_cell_length_c 9.60749256
_cell_angle_alpha 89.95955168
_cell_angle_beta 83.17267983
_cell_angle_gamma 89.98668227
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS3
_chemical_formula_sum 'Nb4 S12'
_cell_volume 327.39830205
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71806300 0.85070200 0.64093500 1.0
Nb Nb1 1 0.71563300 0.40196300 0.64947700 1.0
Nb Nb2 1 0.28193700 0.14929800 0.35906500 1.0
Nb Nb3 1 0.28436700 0.59803700 0.35052300 1.0
S S4 1 0.52811000 0.36826800 0.17407700 1.0
S S5 1 0.75928500 0.13390900 0.45853700 1.0
S S6 1 0.76403900 0.61468600 0.43977900 1.0
S S7 1 0.23596100 0.38531400 0.56022100 1.0
S S8 1 0.87160300 0.63122600 0.82960300 1.0
S S9 1 0.24071500 0.86609100 0.54146300 1.0
S S10 1 0.51930100 0.87738600 0.19903100 1.0
S S11 1 0.48069900 0.12261400 0.80096900 1.0
S S12 1 0.47189000 0.63173200 0.82592300 1.0
S S13 1 0.12839700 0.36877400 0.17039700 1.0
S S14 1 0.11907700 0.87714800 0.19816500 1.0
S S15 1 0.88092300 0.12285200 0.80183500 1.0
|
[
[
3.5915853058018907,
5.797290323593644,
6.591774692212598
],
[
3.5789765318709796,
2.7392626446660193,
6.670228219892988
],
[
1.4099954802011663,
1.01742308203329,
3.619228056281281
],
[
1.4226042541320767,
4.075450760960915,
3.5407745286008905
],
[
2.6412218984151883,
2.5096408764634197,
1.9903942655527103
],
[
3.796987807531417,
0.9125514574340972,
4.86061843360433
],
[
3.821250543345465,
4.188908924451197,
4.685560270428059
],
[
1.180330242657592,
2.6258044811757366,
5.52544247806582
],
[
4.359147796237533,
4.301624284180266,
8.495269513498489
],
[
1.20459297847164,
5.902161948192838,
5.350384314889549
],
[
2.5976909077013732,
5.979134136109393,
2.2273150040545056
],
[
2.4038898783016838,
0.8355792695175409,
7.983687744439374
],
[
2.360358887587868,
4.305072529163514,
8.220608482941168
],
[
0.6424329897655239,
2.513089121446667,
1.71573323499539
],
[
0.5963459537680146,
5.977512234318854,
1.9793799429170718
],
[
4.405234832235043,
0.8372011713080801,
8.231622805576807
]
] |
[
[
5.000561463916961,
0,
0.5986992973644379
],
[
0.0010193220860956395,
6.814713405626934,
0.004810891129440437
],
[
0,
0,
9.60749256
]
] |
[
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.133074
| 0.3758
| 0.017095
| 2
| 2
|
[
"Nb",
"S"
] |
mp-1215712
|
mp-1215712
|
Zr2CrFe3
|
# generated using pymatgen
data_Zr2CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98446175
_cell_length_b 4.98446175
_cell_length_c 8.25263600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.79189169
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CrFe3
_chemical_formula_sum 'Zr4 Cr2 Fe6'
_cell_volume 176.13219417
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33440800 0.66559200 0.18945100 1
Zr Zr1 1 0.66672400 0.33327600 0.31481600 1
Zr Zr2 1 0.66672400 0.33327600 0.68518400 1
Zr Zr3 1 0.33440800 0.66559200 0.81054900 1
Cr Cr4 1 0.82922400 0.66143300 0.00000000 1
Cr Cr5 1 0.33856700 0.17077600 0.00000000 1
Fe Fe6 1 0.83064900 0.16935100 0.00000000 1
Fe Fe7 1 0.16710300 0.33329900 0.50000000 1
Fe Fe8 1 0.66670100 0.83289700 0.50000000 1
Fe Fe9 1 0.16655500 0.83344500 0.50000000 1
Fe Fe10 1 0.99942100 0.00057900 0.24843800 1
Fe Fe11 1 0.99942100 0.00057900 0.75156200 1
|
# generated using pymatgen
data_Zr2CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92468200
_cell_length_b 8.66758000
_cell_length_c 8.25263600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CrFe3
_chemical_formula_sum 'Zr8 Cr4 Fe12'
_cell_volume 352.26438796
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16559200 0.81054900 1.0
Zr Zr1 1 0.00000000 0.33330467 0.68518400 1.0
Zr Zr2 1 0.00000000 0.33330467 0.31481600 1.0
Zr Zr3 1 0.50000000 0.16559200 0.18945100 1.0
Zr Zr4 1 0.00000000 0.66559200 0.81054900 1.0
Zr Zr5 1 0.50000000 0.83330467 0.68518400 1.0
Zr Zr6 1 0.50000000 0.83330467 0.31481600 1.0
Zr Zr7 1 0.00000000 0.66559200 0.18945100 1.0
Cr Cr8 1 0.75467150 0.41610450 0.00000000 1.0
Cr Cr9 1 0.24532850 0.41610450 0.00000000 1.0
Cr Cr10 1 0.25467150 0.91610450 0.00000000 1.0
Cr Cr11 1 0.74532850 0.91610450 0.00000000 1.0
Fe Fe12 1 0.00000000 0.16935100 0.00000000 1.0
Fe Fe13 1 0.74979900 0.08309800 0.50000000 1.0
Fe Fe14 1 0.25020100 0.08309800 0.50000000 1.0
Fe Fe15 1 0.50000000 0.33344500 0.50000000 1.0
Fe Fe16 1 0.00000000 0.00057900 0.75156200 1.0
Fe Fe17 1 0.00000000 0.00057900 0.24843800 1.0
Fe Fe18 1 0.50000000 0.66935100 0.00000000 1.0
Fe Fe19 1 0.24979900 0.58309800 0.50000000 1.0
Fe Fe20 1 0.75020100 0.58309800 0.50000000 1.0
Fe Fe21 1 0.00000000 0.83344500 0.50000000 1.0
Fe Fe22 1 0.50000000 0.50057900 0.75156200 1.0
Fe Fe23 1 0.50000000 0.50057900 0.24843800 1.0
|
[
[
2.4623409987196707,
1.4352819065628453,
6.689165857164001
],
[
0.00014117421725912956,
2.8889448611021487,
5.654574145024001
],
[
0.00014117421725912956,
2.8889448611021487,
2.5980618549760006
],
[
2.4623409987196707,
1.4352819065628453,
1.5634701428360014
],
[
-1.2081648474087987,
3.6066190401068865,
8.252636
],
[
1.2081648474087954,
3.606619040106886,
8.252636000000003
],
[
7.353256785016457e-17,
1.4678633397647494,
3.3962824556730314e-16
],
[
3.6925216369980194,
0.7202585624399688,
4.126318000000001
],
[
1.2322449008156102,
0.720407355896553,
4.126318000000001
],
[
2.4623409987196685,
2.8901612114948056,
4.126318000000002
],
[
8.176299606441976e-16,
0.00501852881721316,
6.202367617432001
],
[
8.176299606441976e-16,
0.00501852881721316,
2.0502683825680004
]
] |
[
[
4.9246819974393405,
0,
1.3950488707519665e-15
],
[
-2.4623409987196725,
4.333789997593016,
3.0521025638049577e-16
],
[
0,
0,
8.252636
]
] |
[
40,
40,
40,
40,
24,
24,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.191625
| 0
| 0.026781
| 38
| 38
|
[
"Cr",
"Fe",
"Zr"
] |
mp-867916
|
mp-867916
|
ScGaIr2
|
# generated using pymatgen
data_ScGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43310697
_cell_length_b 4.43310697
_cell_length_c 4.43310697
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaIr2
_chemical_formula_sum 'Sc1 Ga1 Ir2'
_cell_volume 61.60410248
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ScGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26936000
_cell_length_b 6.26936000
_cell_length_c 6.26936000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaIr2
_chemical_formula_sum 'Sc4 Ga4 Ir8'
_cell_volume 246.41640999
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.559455502475907,
1.8098083419459334,
4.43310697
],
[
1.2797277512379541,
0.9049041709729659,
2.2165534850000004
],
[
3.8391832537138595,
2.7147125129189016,
6.649660454999999
]
] |
[
[
3.839183253713859,
0,
2.2165534850000004
],
[
1.2797277512379528,
3.61961668389187,
2.216553485
],
[
0,
0,
4.433106969999999
]
] |
[
21,
31,
77,
77
] |
[
1,
1,
1
] | -0.804196
| 0
| 0
| 225
| 225
|
[
"Sc",
"Ga",
"Ir"
] |
mp-1105980
|
mp-1105980
|
LuMn4(CuO4)3
|
# generated using pymatgen
data_LuMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38408986
_cell_length_b 6.38408986
_cell_length_c 6.38408986
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMn4(CuO4)3
_chemical_formula_sum 'Lu1 Mn4 Cu3 O12'
_cell_volume 200.29729470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.17223200 0.87549700 0.70326500 1
O O9 1 0.82776800 0.12450300 0.29673500 1
O O10 1 0.82776800 0.53103300 0.70326500 1
O O11 1 0.17223200 0.46896700 0.29673500 1
O O12 1 0.87549700 0.70326500 0.17223200 1
O O13 1 0.12450300 0.29673500 0.82776800 1
O O14 1 0.53103300 0.70326500 0.82776800 1
O O15 1 0.46896700 0.29673500 0.17223200 1
O O16 1 0.70326500 0.17223200 0.87549700 1
O O17 1 0.29673500 0.82776800 0.12450300 1
O O18 1 0.70326500 0.82776800 0.53103300 1
O O19 1 0.29673500 0.17223200 0.46896700 1
|
# generated using pymatgen
data_LuMn4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37171200
_cell_length_b 7.37171200
_cell_length_c 7.37171200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMn4(CuO4)3
_chemical_formula_sum 'Lu2 Mn8 Cu6 O24'
_cell_volume 400.59458921
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.00000000 0.17223200 0.70326500 1.0
O O17 1 0.50000000 0.32776800 0.79673500 1.0
O O18 1 0.50000000 0.32776800 0.20326500 1.0
O O19 1 0.00000000 0.17223200 0.29673500 1.0
O O20 1 0.17223200 0.70326500 0.00000000 1.0
O O21 1 0.32776800 0.79673500 0.50000000 1.0
O O22 1 0.32776800 0.20326500 0.50000000 1.0
O O23 1 0.17223200 0.29673500 0.00000000 1.0
O O24 1 0.70326500 0.00000000 0.17223200 1.0
O O25 1 0.79673500 0.50000000 0.32776800 1.0
O O26 1 0.20326500 0.50000000 0.32776800 1.0
O O27 1 0.29673500 0.00000000 0.17223200 1.0
O O28 1 0.50000000 0.67223200 0.20326500 1.0
O O29 1 0.00000000 0.82776800 0.29673500 1.0
O O30 1 0.00000000 0.82776800 0.70326500 1.0
O O31 1 0.50000000 0.67223200 0.79673500 1.0
O O32 1 0.67223200 0.20326500 0.50000000 1.0
O O33 1 0.82776800 0.29673500 0.00000000 1.0
O O34 1 0.82776800 0.70326500 0.00000000 1.0
O O35 1 0.67223200 0.79673500 0.50000000 1.0
O O36 1 0.20326500 0.50000000 0.67223200 1.0
O O37 1 0.29673500 0.00000000 0.82776800 1.0
O O38 1 0.70326500 0.00000000 0.82776800 1.0
O O39 1 0.79673500 0.50000000 0.67223200 1.0
|
[
[
0,
0,
0
],
[
1.5047444108619727,
2.606293771440461,
1.0640149764307907
],
[
3.0094888217239455,
5.212587542880922,
-1.0640149771384189
],
[
-1.5047444108619734,
2.606293771440461,
-1.0640149764307911
],
[
-8.881784197001252e-16,
5.212587542880922,
-3.19204493
],
[
1.5047444108619727,
2.606293771440461,
-2.128029953569209
],
[
-8.881784197001252e-16,
5.212587542880922,
0
],
[
-1.5047444108619734,
2.606293771440461,
2.128029953569208
],
[
1.2677110522853519,
0.8977743776854663,
1.9959516460510274
],
[
1.7417777694385932,
4.314813165195455,
0.1320783068105543
],
[
-0.7051172119522775,
4.314813165195454,
-1.598137726663083
],
[
3.7146060336762234,
0.8977743776854669,
3.7261676795246648
],
[
3.384179208495042,
2.7680560006586843,
1.598137726243127
],
[
-0.3746903867710968,
2.4445315422222373,
0.5298922266184555
],
[
-1.5981378774665336,
4.563604756029618,
2.2601082606674354
],
[
4.607626699190479,
0.6489827868513035,
-0.13207830780585317
],
[
-0.14363989197206228,
1.5467571645367701,
4.38813821377277
],
[
3.153128713696008,
3.665830378344151,
-2.2601082609111867
],
[
1.9296812230005733,
1.5467571645367701,
-0.5298922268622063
],
[
1.0798075987233726,
3.665830378344151,
2.657922179723789
]
] |
[
[
6.018977643447893,
0,
-2.1280299542768355
],
[
-3.0094888217239473,
5.212587542880922,
-2.1280299528615823
],
[
0,
0,
6.38408986
]
] |
[
71,
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.834557
| 0
| 0.05446
| 204
| 204
|
[
"Cu",
"Lu",
"Mn",
"O"
] |
mp-1184339
|
mp-1184339
|
Eu2ZnRh
|
# generated using pymatgen
data_Eu2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10579038
_cell_length_b 5.10579038
_cell_length_c 5.10579038
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnRh
_chemical_formula_sum 'Eu2 Zn1 Rh1'
_cell_volume 94.11827178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2ZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22067800
_cell_length_b 7.22067800
_cell_length_c 7.22067800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnRh
_chemical_formula_sum 'Eu8 Zn4 Rh4'
_cell_volume 376.47308744
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.421744175478203,
3.1266452911527574,
7.658685569999999
],
[
1.4739147251594007,
1.042215097050919,
2.55289519
],
[
0,
0,
0
],
[
2.947829450318802,
2.084430194101839,
5.10579038
]
] |
[
[
4.421744175478203,
0,
2.5528951899999996
],
[
1.4739147251594003,
4.168860388203676,
2.5528951899999996
],
[
0,
0,
5.10579038
]
] |
[
63,
63,
30,
45
] |
[
1,
1,
1
] | -0.310816
| 0
| 0.024939
| 225
| 225
|
[
"Eu",
"Rh",
"Zn"
] |
mp-1080433
|
mp-1080433
|
YbNi
|
# generated using pymatgen
data_YbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04048500
_cell_length_b 5.38616600
_cell_length_c 7.29228200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNi
_chemical_formula_sum 'Yb4 Ni4'
_cell_volume 158.69991270
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.37855100 0.67986600 1
Yb Yb1 1 0.25000000 0.12144900 0.17986600 1
Yb Yb2 1 0.75000000 0.62144900 0.32013400 1
Yb Yb3 1 0.75000000 0.87855100 0.82013400 1
Ni Ni4 1 0.25000000 0.90031700 0.52860300 1
Ni Ni5 1 0.25000000 0.59968300 0.02860300 1
Ni Ni6 1 0.75000000 0.09968300 0.47139700 1
Ni Ni7 1 0.75000000 0.40031700 0.97139700 1
|
# generated using pymatgen
data_YbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04048500
_cell_length_b 5.38616600
_cell_length_c 7.29228200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNi
_chemical_formula_sum 'Yb4 Ni4'
_cell_volume 158.69991270
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.37855100 0.67986600 1.0
Yb Yb1 1 0.25000000 0.12144900 0.17986600 1.0
Yb Yb2 1 0.75000000 0.62144900 0.32013400 1.0
Yb Yb3 1 0.75000000 0.87855100 0.82013400 1.0
Ni Ni4 1 0.25000000 0.90031700 0.52860300 1.0
Ni Ni5 1 0.25000000 0.59968300 0.02860300 1.0
Ni Ni6 1 0.75000000 0.09968300 0.47139700 1.0
Ni Ni7 1 0.75000000 0.40031700 0.97139700 1.0
|
[
[
1.0101212499999999,
2.0389385254660004,
4.957774594212
],
[
1.01012125,
0.654144474534,
1.311633594212
],
[
3.0303637500000002,
3.3472274745340003,
2.3345074057880004
],
[
3.03036375,
4.732021525466,
5.980648405788001
],
[
1.0101212499999999,
4.8492568146220005,
3.854722142046001
],
[
1.0101212499999999,
3.229992185378,
0.20858114204600026
],
[
3.0303637500000002,
0.536909185378,
3.4375598579540005
],
[
3.0303637500000002,
2.156173814622,
7.083700857954
]
] |
[
[
4.040485,
0,
2.474083511126447e-16
],
[
-3.2980754757881517e-16,
5.386166,
3.2980754757881517e-16
],
[
0,
0,
7.292282
]
] |
[
70,
70,
70,
70,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.321265
| 0
| 0.024454
| 62
| 62
|
[
"Ni",
"Yb"
] |
mp-28944
|
mp-28944
|
BiTeCl
|
# generated using pymatgen
data_BiTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30299253
_cell_length_b 4.30299253
_cell_length_c 14.14164500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000820
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeCl
_chemical_formula_sum 'Bi2 Te2 Cl2'
_cell_volume 226.76274818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.33333300 0.66666700 0.13647100 1
Bi Bi1 1 0.66666700 0.33333300 0.63647100 1
Te Te2 1 0.66666700 0.33333300 0.26130400 1
Te Te3 1 0.33333300 0.66666700 0.76130400 1
Cl Cl4 1 0.00000000 0.00000000 0.02032400 1
Cl Cl5 1 0.00000000 0.00000000 0.52032400 1
|
# generated using pymatgen
data_BiTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30299253
_cell_length_b 4.30299253
_cell_length_c 14.14164500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeCl
_chemical_formula_sum 'Bi2 Te2 Cl2'
_cell_volume 226.76276657
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.33333333 0.66666667 0.13647100 1.0
Bi Bi1 1 0.66666667 0.33333333 0.63647100 1.0
Te Te2 1 0.66666667 0.33333333 0.26130400 1.0
Te Te3 1 0.33333333 0.66666667 0.76130400 1.0
Cl Cl4 1 0.00000000 0.00000000 0.02032400 1.0
Cl Cl5 1 0.00000000 0.00000000 0.52032400 1.0
|
[
[
2.151495998337187,
1.242166999077502,
12.211720565205
],
[
2.24259127323361e-17,
2.484333998155004,
5.140898065205002
],
[
2.24259127323361e-17,
2.484333998155004,
10.446376594920002
],
[
2.151495998337187,
1.242166999077502,
3.3755540949200014
],
[
0,
0,
13.85423020702
],
[
0,
0,
6.78340770702
]
] |
[
[
4.302991996674374,
0,
1.2189384266713305e-15
],
[
-2.151495998337188,
3.7265009972325065,
2.6348230143097354e-16
],
[
0,
0,
14.141645
]
] |
[
83,
83,
52,
52,
17,
17
] |
[
1,
1,
1
] | -0.942315
| 1.5598
| 0
| 186
| 186
|
[
"Bi",
"Cl",
"Te"
] |
mp-554151
|
mp-554151
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70432632
_cell_length_b 6.70432632
_cell_length_c 6.70432632
_cell_angle_alpha 98.06248768
_cell_angle_beta 98.06248768
_cell_angle_gamma 136.01271663
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 194.05382094
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59175200 0.09386700 0.14796700 1
Si Si1 1 0.90613300 0.05410000 0.49788500 1
Si Si2 1 0.55621600 0.40824800 0.50211500 1
Si Si3 1 0.94590000 0.44378400 0.85203300 1
O O4 1 0.24249700 0.81169500 0.97719600 1
O O5 1 0.73469800 0.75750300 0.56919800 1
O O6 1 0.18830500 0.16550100 0.43080200 1
O O7 1 0.66651900 0.36558900 0.70760600 1
O O8 1 0.65798300 0.95891300 0.29239400 1
O O9 1 0.63441100 0.34201700 0.30093000 1
O O10 1 0.83449900 0.26530200 0.02280400 1
O O11 1 0.04108700 0.33348100 0.69907000 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79134800
_cell_length_b 8.79134800
_cell_length_c 5.02159000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si8 O16'
_cell_volume 388.10764246
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.82504150 0.82292600 0.98117425 1.0
Si Si1 1 0.82292600 0.17495850 0.01882575 1.0
Si Si2 1 0.17707400 0.82504150 0.01882575 1.0
Si Si3 1 0.17495850 0.17707400 0.98117425 1.0
Si Si4 1 0.32504150 0.32292600 0.48117425 1.0
Si Si5 1 0.32292600 0.67495850 0.51882575 1.0
Si Si6 1 0.67707400 0.32504150 0.51882575 1.0
Si Si7 1 0.67495850 0.67707400 0.48117425 1.0
O O8 1 0.27319750 0.20399900 0.71150225 1.0
O O9 1 0.79600100 0.27319750 0.28849775 1.0
O O10 1 0.20399900 0.72680250 0.28849775 1.0
O O11 1 0.20333850 0.00426800 0.08774925 1.0
O O12 1 0.79666150 0.99573200 0.08774925 1.0
O O13 1 0.00426800 0.79666150 0.91225075 1.0
O O14 1 0.72680250 0.79600100 0.71150225 1.0
O O15 1 0.99573200 0.20333850 0.91225075 1.0
O O16 1 0.77319750 0.70399900 0.21150225 1.0
O O17 1 0.29600100 0.77319750 0.78849775 1.0
O O18 1 0.70399900 0.22680250 0.78849775 1.0
O O19 1 0.70333850 0.50426800 0.58774925 1.0
O O20 1 0.29666150 0.49573200 0.58774925 1.0
O O21 1 0.50426800 0.29666150 0.41225075 1.0
O O22 1 0.22680250 0.29600100 0.21150225 1.0
O O23 1 0.49573200 0.70333850 0.41225075 1.0
|
[
[
4.7487263773246395,
0.9198252830235968,
5.255980526917429
],
[
3.7489307931149805,
3.0950631629904204,
7.226489704363525
],
[
5.388047802793922,
3.1213586271627682,
3.168242871260773
],
[
4.738873973304798,
5.296596507129592,
5.280367173741236
],
[
6.160532673056209,
6.074662507650535,
5.3764587338254195
],
[
2.201910021344097,
3.5383748501116146,
7.440779325219072
],
[
4.423804220183272,
2.678046940041574,
1.9396473434917507
],
[
4.7110232364583275,
4.398777357243137,
3.9203017456806695
],
[
3.7841242716956787,
1.817644432910051,
6.215190382931262
],
[
0.8918940597707457,
1.870707809310799,
2.3205382526841682
],
[
1.18219544407611,
0.1417592825026532,
4.2935677907931
],
[
4.581396134589035,
4.345713980842389,
6.594434340081856
]
] |
[
[
4.656145900170454,
0,
1.8806040268563942
],
[
2.328072951086439,
6.216421790153189,
0.9403020138325839
],
[
0,
0,
6.70432632
]
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.262077
| 5.7147
| 0.005102
| 82
| 82
|
[
"O",
"Si"
] |
mp-1186868
|
mp-1186868
|
TbAgAs2
|
# generated using pymatgen
data_TbAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97831800
_cell_length_b 4.01292100
_cell_length_c 21.01820100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAgAs2
_chemical_formula_sum 'Tb4 Ag4 As8'
_cell_volume 335.54876585
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.23227600 0.11442600 1
Tb Tb1 1 0.75000000 0.73227600 0.38557400 1
Tb Tb2 1 0.25000000 0.26772400 0.61442600 1
Tb Tb3 1 0.75000000 0.76772400 0.88557400 1
Ag Ag4 1 0.75000000 0.22975300 0.25000700 1
Ag Ag5 1 0.25000000 0.72975300 0.24999300 1
Ag Ag6 1 0.75000000 0.27024700 0.75000700 1
Ag Ag7 1 0.25000000 0.77024700 0.74999300 1
As As8 1 0.25000000 0.71939600 0.00123400 1
As As9 1 0.75000000 0.73143400 0.15618000 1
As As10 1 0.25000000 0.23143400 0.34382000 1
As As11 1 0.75000000 0.21939600 0.49876600 1
As As12 1 0.25000000 0.78060400 0.50123400 1
As As13 1 0.75000000 0.76856600 0.65618000 1
As As14 1 0.25000000 0.26856600 0.84382000 1
As As15 1 0.75000000 0.28060400 0.99876600 1
|
# generated using pymatgen
data_TbAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97831800
_cell_length_b 4.01292100
_cell_length_c 21.01820100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAgAs2
_chemical_formula_sum 'Tb4 Ag4 As8'
_cell_volume 335.54876585
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.23227600 0.11442600 1.0
Tb Tb1 1 0.75000000 0.73227600 0.38557400 1.0
Tb Tb2 1 0.25000000 0.26772400 0.61442600 1.0
Tb Tb3 1 0.75000000 0.76772400 0.88557400 1.0
Ag Ag4 1 0.75000000 0.22975300 0.25000700 1.0
Ag Ag5 1 0.25000000 0.72975300 0.24999300 1.0
Ag Ag6 1 0.75000000 0.27024700 0.75000700 1.0
Ag Ag7 1 0.25000000 0.77024700 0.74999300 1.0
As As8 1 0.25000000 0.71939600 0.00123400 1.0
As As9 1 0.75000000 0.73143400 0.15618000 1.0
As As10 1 0.25000000 0.23143400 0.34382000 1.0
As As11 1 0.75000000 0.21939600 0.49876600 1.0
As As12 1 0.25000000 0.78060400 0.50123400 1.0
As As13 1 0.75000000 0.76856600 0.65618000 1.0
As As14 1 0.25000000 0.26856600 0.84382000 1.0
As As15 1 0.75000000 0.28060400 0.99876600 1.0
|
[
[
0.9945794999999998,
0.9321052381960001,
2.4050286676260004
],
[
2.9837385,
2.9385657381960004,
8.104071832374
],
[
0.9945794999999998,
1.0743552618040002,
12.914129167626001
],
[
2.9837385,
3.080815761804,
18.613172332374003
],
[
2.9837385,
0.9219806385130002,
5.254697377407
],
[
0.9945794999999997,
2.928441138513,
5.254403122593001
],
[
2.9837385,
1.0844798614870002,
15.763797877407
],
[
0.9945794999999997,
3.0909403614870006,
15.763503622593001
],
[
0.9945794999999997,
2.8868793157160004,
0.02593646003400024
],
[
2.9837385,
2.935186858714,
3.2826226321800007
],
[
0.9945794999999998,
0.9287263587140001,
7.226477867820001
],
[
2.9837385,
0.8804188157160001,
10.483164039966
],
[
0.9945794999999997,
3.132502184284,
10.535036960034
],
[
2.9837385,
3.0841946412860004,
13.791723132180001
],
[
0.9945794999999998,
1.0777341412860002,
17.73557836782
],
[
2.9837385,
1.1260416842840002,
20.992264539966
]
] |
[
[
3.978318,
0,
2.43601720234515e-16
],
[
-2.457205428940598e-16,
4.012921,
2.457205428940598e-16
],
[
0,
0,
21.018201
]
] |
[
65,
65,
65,
65,
47,
47,
47,
47,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.756163
| 0
| 0.00942
| 62
| 62
|
[
"Ag",
"As",
"Tb"
] |
mp-12884
|
mp-12884
|
Hf5Te4
|
# generated using pymatgen
data_Hf5Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84586605
_cell_length_b 7.84586605
_cell_length_c 7.84586605
_cell_angle_alpha 93.33236883
_cell_angle_beta 93.33236883
_cell_angle_gamma 152.09734583
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Te4
_chemical_formula_sum 'Hf5 Te4'
_cell_volume 219.34983742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31061800 0.36852900 0.67914700 1
Hf Hf1 1 0.63147100 0.31061800 0.94208900 1
Hf Hf2 1 0.36852900 0.68938200 0.05791100 1
Hf Hf3 1 0.68938200 0.63147100 0.32085300 1
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1
Te Te5 1 0.05187400 0.28559100 0.33746400 1
Te Te6 1 0.71440900 0.05187400 0.76628300 1
Te Te7 1 0.28559100 0.94812600 0.23371700 1
Te Te8 1 0.94812600 0.71440900 0.66253600 1
|
# generated using pymatgen
data_Hf5Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76841601
_cell_length_b 10.76841601
_cell_length_c 3.78323800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Te4
_chemical_formula_sum 'Hf10 Te8'
_cell_volume 438.69967549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36852850 0.31061850 0.00000000 1.0
Hf Hf1 1 0.81061850 0.13147150 0.50000000 1.0
Hf Hf2 1 0.18938150 0.86852850 0.50000000 1.0
Hf Hf3 1 0.63147150 0.68938150 0.00000000 1.0
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf5 1 0.86852850 0.81061850 0.50000000 1.0
Hf Hf6 1 0.31061850 0.63147150 0.00000000 1.0
Hf Hf7 1 0.68938150 0.36852850 0.00000000 1.0
Hf Hf8 1 0.13147150 0.18938150 0.50000000 1.0
Hf Hf9 1 0.50000000 0.50000000 0.50000000 1.0
Te Te10 1 0.28559000 0.05187400 0.00000000 1.0
Te Te11 1 0.55187400 0.21441000 0.50000000 1.0
Te Te12 1 0.44812600 0.78559000 0.50000000 1.0
Te Te13 1 0.71441000 0.94812600 0.00000000 1.0
Te Te14 1 0.78559000 0.55187400 0.50000000 1.0
Te Te15 1 0.05187400 0.71441000 0.00000000 1.0
Te Te16 1 0.94812600 0.28559000 0.00000000 1.0
Te Te17 1 0.21441000 0.44812600 0.50000000 1.0
|
[
[
3.7779498975752355,
5.17131048604382,
8.33004463743047
],
[
3.0826081577926057,
7.173461304381139,
3.2831693108494187
],
[
2.424845610968218,
0.44095867545212486,
5.9308908003882745
],
[
1.7295038711855886,
2.443109493789443,
0.8840154738072242
],
[
0,
0,
0
],
[
4.100699539176465,
2.569592624074453,
7.030873675092063
],
[
2.4553422182574414,
5.834800585406573,
5.8081314201359255
],
[
3.052111550503382,
1.7796193944266916,
3.4059286911017663
],
[
1.4067542295843585,
5.0448273557588115,
2.1831864361456312
]
] |
[
[
3.6716358458844933,
0,
0.9121293741693794
],
[
1.8358179228763303,
7.614419979833264,
0.45606468706831416
],
[
0,
0,
7.84586605
]
] |
[
72,
72,
72,
72,
72,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.841941
| 0
| 0
| 87
| 87
|
[
"Hf",
"Te"
] |
mp-1102633
|
mp-1102633
|
TmCoSi
|
# generated using pymatgen
data_TmCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13156300
_cell_length_b 6.78767500
_cell_length_c 6.94452500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCoSi
_chemical_formula_sum 'Tm4 Co4 Si4'
_cell_volume 194.75022356
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.51514500 0.80766700 1
Tm Tm1 1 0.75000000 0.01514500 0.69233300 1
Tm Tm2 1 0.25000000 0.48485500 0.19233300 1
Tm Tm3 1 0.25000000 0.98485500 0.30766700 1
Co Co4 1 0.75000000 0.35220000 0.43819000 1
Co Co5 1 0.75000000 0.85220000 0.06181000 1
Co Co6 1 0.25000000 0.64780000 0.56181000 1
Co Co7 1 0.25000000 0.14780000 0.93819000 1
Si Si8 1 0.75000000 0.19764300 0.10524100 1
Si Si9 1 0.75000000 0.69764300 0.39475900 1
Si Si10 1 0.25000000 0.80235700 0.89475900 1
Si Si11 1 0.25000000 0.30235700 0.60524100 1
|
# generated using pymatgen
data_TmCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13156300
_cell_length_b 6.78767500
_cell_length_c 6.94452500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCoSi
_chemical_formula_sum 'Tm4 Co4 Si4'
_cell_volume 194.75022356
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.51514500 0.19233300 1.0
Tm Tm1 1 0.75000000 0.01514500 0.30766700 1.0
Tm Tm2 1 0.25000000 0.48485500 0.80766700 1.0
Tm Tm3 1 0.25000000 0.98485500 0.69233300 1.0
Co Co4 1 0.75000000 0.35220000 0.56181000 1.0
Co Co5 1 0.75000000 0.85220000 0.93819000 1.0
Co Co6 1 0.25000000 0.64780000 0.43819000 1.0
Co Co7 1 0.25000000 0.14780000 0.06181000 1.0
Si Si8 1 0.75000000 0.19764300 0.89475900 1.0
Si Si9 1 0.75000000 0.69764300 0.60524100 1.0
Si Si10 1 0.25000000 0.80235700 0.10524100 1.0
Si Si11 1 0.25000000 0.30235700 0.39475900 1.0
|
[
[
3.09867225,
3.4966368378749997,
5.608863673175001
],
[
3.09867225,
0.10279933787500001,
4.807923826825
],
[
1.0328907499999997,
3.291038162125,
1.3356613268250002
],
[
1.0328907499999995,
6.684875662125,
2.1366011731750003
],
[
3.09867225,
2.390619135,
3.04302140975
],
[
3.0986722499999995,
5.784456635,
0.4292410902500005
],
[
1.0328907499999997,
4.3970558650000005,
3.9015035902500004
],
[
1.03289075,
1.003218365,
6.51528390975
],
[
3.09867225,
1.3415364500250002,
0.7308487555250003
],
[
3.0986722499999995,
4.735373950025,
2.7414137444750004
],
[
1.0328907499999995,
5.446138549975,
6.213676244475
],
[
1.0328907499999997,
2.052301049975,
4.203111255525
]
] |
[
[
4.131563,
0,
2.529852701712818e-16
],
[
-4.1562522312012556e-16,
6.787675,
4.1562522312012556e-16
],
[
0,
0,
6.944525
]
] |
[
69,
69,
69,
69,
27,
27,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.737948
| 0
| 0
| 62
| 62
|
[
"Co",
"Si",
"Tm"
] |
mp-1209305
|
mp-1209305
|
Rb3Yb(PO4)2
|
# generated using pymatgen
data_Rb3Yb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85037356
_cell_length_b 5.85037356
_cell_length_c 7.78545300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999505
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Yb(PO4)2
_chemical_formula_sum 'Rb3 Yb1 P2 O8'
_cell_volume 230.77126797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70134200 1
Rb Rb1 1 0.66666700 0.33333300 0.29865800 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1
P P4 1 0.33333300 0.66666700 0.26108100 1
P P5 1 0.66666700 0.33333300 0.73891900 1
O O6 1 0.33333300 0.66666700 0.06228500 1
O O7 1 0.66666700 0.33333300 0.93771500 1
O O8 1 0.18816700 0.81183300 0.32821400 1
O O9 1 0.81183300 0.18816700 0.67178600 1
O O10 1 0.18816700 0.37633300 0.32821400 1
O O11 1 0.81183300 0.62366700 0.67178600 1
O O12 1 0.62366700 0.81183300 0.32821400 1
O O13 1 0.37633300 0.18816700 0.67178600 1
|
# generated using pymatgen
data_Rb3Yb(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85037356
_cell_length_b 5.85037356
_cell_length_c 7.78545300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Yb(PO4)2
_chemical_formula_sum 'Rb3 Yb1 P2 O8'
_cell_volume 230.77125629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70134200 1.0
Rb Rb1 1 0.66666667 0.33333333 0.29865800 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1.0
P P4 1 0.33333333 0.66666667 0.26108100 1.0
P P5 1 0.66666667 0.33333333 0.73891900 1.0
O O6 1 0.33333333 0.66666667 0.06228500 1.0
O O7 1 0.66666667 0.33333333 0.93771500 1.0
O O8 1 0.18816700 0.81183300 0.32821400 1.0
O O9 1 0.81183300 0.18816700 0.67178600 1.0
O O10 1 0.18816700 0.37633400 0.32821400 1.0
O O11 1 0.81183300 0.62366600 0.67178600 1.0
O O12 1 0.62366600 0.81183300 0.32821400 1.0
O O13 1 0.37633400 0.18816700 0.67178600 1.0
|
[
[
2.925186998860203,
1.6888573327432674,
2.325187822074001
],
[
5.810443976125216e-16,
3.3777146654865344,
5.460265177926002
],
[
0,
0,
0
],
[
0,
0,
3.8927265
],
[
2.925186998860203,
1.6888573327432674,
5.752819145307002
],
[
5.810443976125216e-16,
3.3777146654865344,
2.032633854693
],
[
2.925186998860203,
1.6888573327432674,
7.300536059895001
],
[
5.810443976125216e-16,
3.3777146654865344,
0.4849169401050011
],
[
2.9251869988602026,
3.1598486918479884,
5.230158329058002
],
[
7.212826760066962e-16,
1.9067233063818143,
2.5552946709419997
],
[
4.19910593686382,
0.953356586618909,
5.230158329058002
],
[
-1.2739189380036164,
4.113215411610893,
2.5552946709420006
],
[
1.6512680608565844,
0.953356586618909,
5.230158329058001
],
[
1.273918938003619,
4.113215411610893,
2.5552946709420006
]
] |
[
[
5.8503739977204035,
0,
1.657276072493663e-15
],
[
-2.9251869988602,
5.0665719982298025,
3.582320627035153e-16
],
[
0,
0,
7.785453
]
] |
[
37,
37,
37,
70,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.772477
| 0
| 0
| 164
| 164
|
[
"O",
"P",
"Rb",
"Yb"
] |
mp-1114429
|
mp-1114429
|
Rb2LiScCl6
|
# generated using pymatgen
data_Rb2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23536832
_cell_length_b 7.23536832
_cell_length_c 7.23536832
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiScCl6
_chemical_formula_sum 'Rb2 Li1 Sc1 Cl6'
_cell_volume 267.83475602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75536400 0.24463600 0.24463600 1
Cl Cl5 1 0.24463600 0.24463600 0.75536400 1
Cl Cl6 1 0.24463600 0.75536400 0.75536400 1
Cl Cl7 1 0.24463600 0.75536400 0.24463600 1
Cl Cl8 1 0.75536400 0.24463600 0.75536400 1
Cl Cl9 1 0.75536400 0.75536400 0.24463600 1
|
# generated using pymatgen
data_Rb2LiScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23235601
_cell_length_b 10.23235601
_cell_length_c 10.23235601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiScCl6
_chemical_formula_sum 'Rb8 Li4 Sc4 Cl24'
_cell_volume 1071.33902623
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24463600 0.00000000 1.0
Cl Cl17 1 0.74463600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75536400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74463600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25536400 1.0
Cl Cl21 1 0.75536400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74463600 0.50000000 1.0
Cl Cl23 1 0.74463600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25536400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24463600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75536400 1.0
Cl Cl27 1 0.75536400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24463600 0.50000000 1.0
Cl Cl29 1 0.24463600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75536400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24463600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75536400 1.0
Cl Cl33 1 0.25536400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74463600 0.00000000 1.0
Cl Cl35 1 0.24463600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25536400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74463600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25536400 1.0
Cl Cl39 1 0.25536400 0.50000000 0.00000000 1.0
|
[
[
2.088670923619046,
1.4769133737581988,
3.617684160000002
],
[
6.266012770857136,
4.430740121274589,
10.85305248
],
[
4.1773418472380905,
2.9538267475163935,
7.235368320000001
],
[
0,
0,
0
],
[
3.1105991237599824,
4.462428774621945,
5.38771572433152
],
[
2.043856400281875,
1.44522472041084,
7.23536832
],
[
5.244084570716199,
1.445224720410842,
9.083020915668481
],
[
3.1105991237599837,
4.462428774621945,
9.083020915668481
],
[
5.244084570716199,
1.445224720410842,
5.387715724331521
],
[
6.310827294194306,
4.462428774621946,
7.235368320000003
]
] |
[
[
6.266012770857135,
0,
3.617684160000001
],
[
2.0886709236190453,
5.907653495032784,
3.6176841600000005
],
[
0,
0,
7.235368319999999
]
] |
[
37,
37,
3,
21,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.40086
| 3.728
| 0
| 225
| 225
|
[
"Cl",
"Li",
"Rb",
"Sc"
] |
mp-757221
|
mp-757221
|
CuNi9O10
|
# generated using pymatgen
data_CuNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95708555
_cell_length_b 5.14769643
_cell_length_c 6.64529865
_cell_angle_alpha 82.38602626
_cell_angle_beta 77.36816527
_cell_angle_gamma 106.02114464
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi9O10
_chemical_formula_sum 'Cu1 Ni9 O10'
_cell_volume 187.04009151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90000000 0.20000000 0.60000000 1
Ni Ni1 1 0.49953000 0.99913400 0.99926400 1
Ni Ni2 1 0.00015800 0.99986300 0.99984300 1
Ni Ni3 1 0.79984200 0.40013700 0.20015700 1
Ni Ni4 1 0.30047000 0.40086600 0.20073600 1
Ni Ni5 1 0.10214800 0.79941200 0.39967200 1
Ni Ni6 1 0.40000000 0.20000000 0.60000000 1
Ni Ni7 1 0.60282100 0.80256900 0.40047500 1
Ni Ni8 1 0.69785200 0.60058800 0.80032800 1
Ni Ni9 1 0.19717900 0.59743100 0.79952500 1
O O10 1 0.45075300 0.10156200 0.29955700 1
O O11 1 0.14851300 0.69935500 0.10106300 1
O O12 1 0.94986000 0.09766600 0.29777800 1
O O13 1 0.65148700 0.70064500 0.09893700 1
O O14 1 0.26735900 0.51327900 0.49426200 1
O O15 1 0.75340700 0.49559500 0.50153600 1
O O16 1 0.53264100 0.88672100 0.70573800 1
O O17 1 0.04659300 0.90440500 0.69846400 1
O O18 1 0.34924700 0.29843800 0.90044300 1
O O19 1 0.85014000 0.30233400 0.90222200 1
|
# generated using pymatgen
data_CuNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14769643
_cell_length_b 5.95708555
_cell_length_c 6.64529865
_cell_angle_alpha 102.63183473
_cell_angle_beta 97.61397374
_cell_angle_gamma 106.02114464
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi9O10
_chemical_formula_sum 'Cu1 Ni9 O10'
_cell_volume 187.04009182
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni1 1 0.79913400 0.09953000 0.60073600 1.0
Ni Ni2 1 0.79986300 0.60015800 0.60015700 1.0
Ni Ni3 1 0.20013700 0.39984200 0.39984300 1.0
Ni Ni4 1 0.20086600 0.90047000 0.39926400 1.0
Ni Ni5 1 0.59941200 0.70214800 0.20032800 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.60256900 0.20282100 0.19952500 1.0
Ni Ni8 1 0.40058800 0.29785200 0.79967200 1.0
Ni Ni9 1 0.39743100 0.79717900 0.80047500 1.0
O O10 1 0.90156200 0.05075300 0.30044300 1.0
O O11 1 0.49935500 0.74851300 0.49893700 1.0
O O12 1 0.89766600 0.54986000 0.30222200 1.0
O O13 1 0.50064500 0.25148700 0.50106300 1.0
O O14 1 0.31327900 0.86735900 0.10573800 1.0
O O15 1 0.29559500 0.35340700 0.09846400 1.0
O O16 1 0.68672100 0.13264100 0.89426200 1.0
O O17 1 0.70440500 0.64659300 0.90153600 1.0
O O18 1 0.09843800 0.94924700 0.69955700 1.0
O O19 1 0.10233400 0.45014000 0.69777800 1.0
|
[
[
-0.6291276377135133,
4.964732213619833,
1.3492523012792392
],
[
4.182314611485083,
2.7555918696327946,
-1.3273302327152325
],
[
5.101321892346455,
0.0008715863219468713,
-0.681129236264933
],
[
0.5756108228873622,
4.41222371467346,
4.000301598155337
],
[
1.4946181037487343,
1.6575034313626125,
4.646502594605637
],
[
3.891623474691046,
0.5634860735075986,
3.3110407203830285
],
[
0.28731110585270586,
2.2065476504977033,
2.0006162606370332
],
[
2.9900591988356258,
3.3253831530516904,
2.651310586396815
],
[
1.7853092405427717,
3.8496092274878086,
0.008131641507374542
],
[
2.686873516398192,
1.0877121479437166,
0.667861775493588
],
[
-0.307974166598056,
2.4865199327619782,
3.998173010849819
],
[
3.2961202279486086,
0.8192525280459138,
5.303230618377081
],
[
-1.2426547522900127,
5.239778378254372,
3.3624516802027467
],
[
2.380812487285209,
3.5938427729494937,
4.661240393513323
],
[
2.1288725408583153,
1.4748509332235389,
2.662396858485533
],
[
1.1477768450481713,
4.156071114296308,
1.9929322085280998
],
[
3.5480601743755025,
2.938244367771868,
0.6567755034048717
],
[
4.5291558701856465,
0.25702418669909866,
1.3262401533623047
],
[
0.8825963783034676,
1.9265753682334288,
0.003059510424245497
],
[
-0.015600523137014035,
4.689686048985294,
-0.663947077644269
]
] |
[
[
5.102310503528406,
0,
-0.6820601593836612
],
[
-1.8328774871324383,
5.516369126244259,
-1.3027279187155874
],
[
0,
0,
6.64529865
]
] |
[
29,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.1256
| 0.0406
| 0.064957
| 2
| 2
|
[
"Cu",
"Ni",
"O"
] |
mp-973295
|
mp-973295
|
Mg5Hg
|
# generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02747479
_cell_length_b 6.02747479
_cell_length_c 6.02747449
_cell_angle_alpha 53.95753956
_cell_angle_beta 53.95753956
_cell_angle_gamma 53.95753687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Hg
_chemical_formula_sum 'Mg5 Hg1'
_cell_volume 132.98539691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16468000 0.83532000 0.50000000 1
Mg Mg1 1 0.50000000 0.16468000 0.83532000 1
Mg Mg2 1 0.83532000 0.50000000 0.16468000 1
Mg Mg3 1 0.33297800 0.33297800 0.33297800 1
Mg Mg4 1 0.66702200 0.66702200 0.66702200 1
Hg Hg5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46885206
_cell_length_b 5.46885206
_cell_length_c 15.40289035
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Hg
_chemical_formula_sum 'Mg15 Hg3'
_cell_volume 398.95618828
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33134667 0.33333333 0.83333333 1.0
Mg Mg1 1 0.66666667 0.99801333 0.83333333 1.0
Mg Mg2 1 0.00198667 0.66865333 0.83333333 1.0
Mg Mg3 1 0.33333333 0.66666667 0.99964467 1.0
Mg Mg4 1 0.00000000 0.00000000 0.66702200 1.0
Mg Mg5 1 0.99801333 0.66666667 0.16666667 1.0
Mg Mg6 1 0.33333333 0.33134667 0.16666667 1.0
Mg Mg7 1 0.66865333 0.00198667 0.16666667 1.0
Mg Mg8 1 0.00000000 0.00000000 0.33297800 1.0
Mg Mg9 1 0.66666667 0.33333333 0.00035533 1.0
Mg Mg10 1 0.66468000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.00000000 0.66468000 0.50000000 1.0
Mg Mg12 1 0.33532000 0.33532000 0.50000000 1.0
Mg Mg13 1 0.66666667 0.33333333 0.66631133 1.0
Mg Mg14 1 0.33333333 0.66666667 0.33368867 1.0
Hg Hg15 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg16 1 0.66666667 0.33333333 0.33333333 1.0
Hg Hg17 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
4.368408639241199,
0.7455047250706316,
5.494738194682233
],
[
1.7052832855645597,
2.2634950360415096,
4.6628089562347865
],
[
3.944907875616227,
3.781485347012388,
6.32666743312968
],
[
2.2239822162299414,
1.50738810022206,
1.6586627562529213
],
[
4.455084317384716,
3.0196019718609604,
9.330813633111546
],
[
0,
0,
0
]
] |
[
[
4.873702675780653,
0,
2.481000949682233
],
[
1.8053638578340039,
4.52699007208302,
2.481000949682233
],
[
0,
0,
6.02747449
]
] |
[
12,
12,
12,
12,
12,
80
] |
[
1,
1,
1
] | -0.08005
| 0
| 0.033153
| 155
| 155
|
[
"Hg",
"Mg"
] |
mp-1221670
|
mp-1221670
|
MnCdHgTe3
|
# generated using pymatgen
data_MnCdHgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63190721
_cell_length_b 6.50681439
_cell_length_c 7.99472502
_cell_angle_alpha 114.12365351
_cell_angle_beta 106.83912160
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdHgTe3
_chemical_formula_sum 'Mn1 Cd1 Hg1 Te3'
_cell_volume 208.53767177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33356900 0.32979800 0.66713800 1
Cd Cd1 1 0.99872600 0.99935500 0.99745300 1
Hg Hg2 1 0.66764900 0.66886700 0.33529600 1
Te Te3 1 0.49329500 0.73570700 0.98659100 1
Te Te4 1 0.17280100 0.41215700 0.34560200 1
Te Te5 1 0.83396000 0.10411500 0.66792100 1
|
# generated using pymatgen
data_MnCdHgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.27986290
_cell_length_b 4.63190721
_cell_length_c 6.50681439
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.08722738
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdHgTe3
_chemical_formula_sum 'Mn2 Cd2 Hg2 Te6'
_cell_volume 417.07534301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33356900 0.00000000 0.33734000 1.0
Mn Mn1 1 0.83356900 0.50000000 0.33734000 1.0
Cd Cd2 1 0.49872650 0.50000000 0.99809800 1.0
Cd Cd3 1 0.99872650 0.00000000 0.99809800 1.0
Hg Hg4 1 0.16764800 0.50000000 0.66642900 1.0
Hg Hg5 1 0.66764800 0.00000000 0.66642900 1.0
Te Te6 1 0.49329550 0.00000000 0.25088400 1.0
Te Te7 1 0.17280100 0.00000000 0.93344500 1.0
Te Te8 1 0.33396050 0.50000000 0.56380600 1.0
Te Te9 1 0.99329550 0.50000000 0.25088400 1.0
Te Te10 1 0.67280100 0.50000000 0.93344500 1.0
Te Te11 1 0.83396050 0.00000000 0.56380600 1.0
|
[
[
2.4237360654082556,
3.905044286255682,
0.01224384261976442
],
[
0.004125005170011025,
0.011208454158176982,
0.013599701379508949
],
[
1.2062423556222506,
1.9657283186107424,
3.979202237308742
],
[
1.6465206992481813,
4.414528046875791,
-2.551663559465949
],
[
3.6134702173140814,
0.39220750078735195,
3.9369707574299153
],
[
0.3868982259949744,
2.5704839395753645,
1.2763033657178426
]
] |
[
[
4.43271548250207,
0,
-1.3437253637691062
],
[
-0.8003545503140099,
5.892983258768725,
-2.640229992173836
],
[
0,
0,
7.983244969794355
]
] |
[
25,
48,
80,
52,
52,
52
] |
[
1,
1,
1
] | -0.44843
| 0.0405
| 0.004111
| 8
| 8
|
[
"Cd",
"Hg",
"Mn",
"Te"
] |
mp-1029031
|
mp-1029031
|
MoW3(SeS)4
|
# generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25559254
_cell_length_b 3.25559254
_cell_length_c 36.94458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001098
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 339.11067823
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66666700 0.33333300 0.28177600 1
W W1 1 0.33333300 0.66666700 0.09391100 1
W W2 1 0.33333300 0.66666700 0.46969100 1
W W3 1 0.66666700 0.33333300 0.65755700 1
Se Se4 1 0.33333300 0.66666700 0.32773200 1
Se Se5 1 0.66666700 0.33333300 0.42343300 1
Se Se6 1 0.66666700 0.33333300 0.51592000 1
Se Se7 1 0.33333300 0.66666700 0.23579600 1
S S8 1 0.33333300 0.66666700 0.69953000 1
S S9 1 0.66666700 0.33333300 0.05193400 1
S S10 1 0.66666700 0.33333300 0.13589500 1
S S11 1 0.33333300 0.66666700 0.61557200 1
|
# generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25559254
_cell_length_b 3.25559254
_cell_length_c 36.94458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 339.11071572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66666667 0.33333333 0.28177600 1.0
W W1 1 0.33333333 0.66666667 0.09391100 1.0
W W2 1 0.33333333 0.66666667 0.46969100 1.0
W W3 1 0.66666667 0.33333333 0.65755700 1.0
Se Se4 1 0.33333333 0.66666667 0.32773200 1.0
Se Se5 1 0.66666667 0.33333333 0.42343300 1.0
Se Se6 1 0.66666667 0.33333333 0.51592000 1.0
Se Se7 1 0.33333333 0.66666667 0.23579600 1.0
S S8 1 0.33333333 0.66666667 0.69953000 1.0
S S9 1 0.66666667 0.33333333 0.05193400 1.0
S S10 1 0.66666667 0.33333333 0.13589500 1.0
S S11 1 0.33333333 0.66666667 0.61557200 1.0
|
[
[
-1.204811065614966e-16,
1.8796173333228092,
26.534487617039996
],
[
1.6277959998466234,
0.9398086666614045,
33.475082078065
],
[
1.6277959998466234,
0.9398086666614045,
19.592045926764996
],
[
-1.204811065614966e-16,
1.8796173333228092,
12.651414521155
],
[
1.6277959998466234,
0.9398086666614045,
24.836662268779996
],
[
-1.204811065614966e-16,
1.8796173333228092,
21.301028539694997
],
[
-1.204811065614966e-16,
1.8796173333228092,
17.884134706799998
],
[
1.6277959998466234,
0.9398086666614045,
28.233199635339997
],
[
1.6277959998466234,
0.9398086666614045,
11.10073945495
],
[
-1.204811065614966e-16,
1.8796173333228092,
35.025904922609996
],
[
-1.204811065614966e-16,
1.8796173333228092,
31.924000621424998
],
[
1.6277959998466234,
0.9398086666614045,
14.20253292238
]
] |
[
[
3.2555919996932463,
0,
9.222341554566829e-16
],
[
-1.6277959998466234,
2.8194259999842135,
1.9934754917195006e-16
],
[
0,
0,
36.944585
]
] |
[
42,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.027205
| 0.7853
| 0.076875
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-971944
|
mp-971944
|
SrMg3
|
# generated using pymatgen
data_SrMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44120931
_cell_length_b 5.44120931
_cell_length_c 5.44120931
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg3
_chemical_formula_sum 'Sr1 Mg3'
_cell_volume 113.91247796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.50000000 0.50000000 0.50000000 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_SrMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69503200
_cell_length_b 7.69503200
_cell_length_c 7.69503200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg3
_chemical_formula_sum 'Sr4 Mg12'
_cell_volume 455.64991219
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg7 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg8 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.141483659845598,
2.221364398863555,
5.441209309999999
],
[
4.7122254897683975,
3.3320465982953333,
8.161813964999999
],
[
1.5707418299227989,
1.1106821994317768,
2.720604654999999
]
] |
[
[
4.712225489768397,
0,
2.7206046549999994
],
[
1.5707418299228,
4.442728797727111,
2.7206046549999994
],
[
0,
0,
5.44120931
]
] |
[
38,
12,
12,
12
] |
[
1,
1,
1
] | -0.015837
| 0
| 0.062024
| 225
| 225
|
[
"Mg",
"Sr"
] |
mp-1222361
|
mp-1222361
|
LiLaTa2O7
|
# generated using pymatgen
data_LiLaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88932800
_cell_length_b 3.88932800
_cell_length_c 10.72738733
_cell_angle_alpha 79.55565743
_cell_angle_beta 79.55565743
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLaTa2O7
_chemical_formula_sum 'Li1 La1 Ta2 O7'
_cell_volume 156.84852692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 0.38848900 0.38848900 0.22302200 1
Ta Ta3 1 0.61151100 0.61151100 0.77697800 1
O O4 1 0.59003700 0.09003700 0.81992600 1
O O5 1 0.08899800 0.58899800 0.82200400 1
O O6 1 0.41100200 0.91100200 0.17799600 1
O O7 1 0.90996300 0.40996300 0.18007400 1
O O8 1 0.30129300 0.30129300 0.39741400 1
O O9 1 0.69870700 0.69870700 0.60258600 1
O O10 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LiLaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88932800
_cell_length_b 3.88932800
_cell_length_c 20.73773399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLaTa2O7
_chemical_formula_sum 'Li2 La2 Ta4 O14'
_cell_volume 313.69705373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.25000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
La La2 1 0.00000000 0.00000000 0.00000000 1.0
La La3 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta4 1 0.50000000 0.50000000 0.11151100 1.0
Ta Ta5 1 0.00000000 0.00000000 0.38848900 1.0
Ta Ta6 1 0.00000000 0.00000000 0.61151100 1.0
Ta Ta7 1 0.50000000 0.50000000 0.88848900 1.0
O O8 1 0.50000000 0.00000000 0.40996300 1.0
O O9 1 0.00000000 0.50000000 0.41100200 1.0
O O10 1 0.00000000 0.50000000 0.08899800 1.0
O O11 1 0.50000000 0.00000000 0.09003700 1.0
O O12 1 0.50000000 0.50000000 0.19870700 1.0
O O13 1 0.00000000 0.00000000 0.30129300 1.0
O O14 1 0.50000000 0.50000000 0.00000000 1.0
O O15 1 0.00000000 0.50000000 0.90996300 1.0
O O16 1 0.50000000 0.00000000 0.91100200 1.0
O O17 1 0.50000000 0.00000000 0.58899800 1.0
O O18 1 0.00000000 0.50000000 0.59003700 1.0
O O19 1 0.00000000 0.00000000 0.69870700 1.0
O O20 1 0.50000000 0.50000000 0.80129300 1.0
O O21 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.8361740137224305,
0.955669706977697,
4.658635116331674
],
[
0,
0,
0
],
[
1.4354361504611473,
1.485068675176234,
7.787128971861522
],
[
2.259484813738991,
2.3376101527345536,
1.5301412604607616
],
[
2.245123371526084,
0.3441825336286029,
1.4522315586353554
],
[
0.26385728539955694,
2.251550184281798,
1.4314051590866845
],
[
1.4536366155558582,
3.4824680575843843,
7.885865072894533
],
[
3.4272246559187773,
1.5671568803267903,
7.865038674027993
],
[
1.1132538220667523,
1.1517463720977252,
6.039315011027528
],
[
2.581667142133386,
2.670932455813063,
3.277955221294755
],
[
1.847460482100069,
1.911339413955394,
-0.7050585490093917
]
] |
[
[
3.8248875453447924,
0,
-0.7050585486683261
],
[
-0.12996658114465381,
3.822678827910788,
-0.7050585493504574
],
[
0,
0,
10.727387330341067
]
] |
[
3,
57,
73,
73,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.377254
| 2.2515
| 0.070201
| 119
| 119
|
[
"La",
"Li",
"O",
"Ta"
] |
mp-13160
|
mp-13160
|
YZnGe
|
# generated using pymatgen
data_YZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24290654
_cell_length_b 4.24290654
_cell_length_c 15.79467000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000835
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnGe
_chemical_formula_sum 'Y4 Zn4 Ge4'
_cell_volume 246.24537472
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.75000000 1
Y Y1 1 0.00000000 0.00000000 0.25000000 1
Y Y2 1 0.00000000 0.00000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
Zn Zn4 1 0.66666700 0.33333300 0.85265900 1
Zn Zn5 1 0.66666700 0.33333300 0.64734100 1
Zn Zn6 1 0.33333300 0.66666700 0.14734100 1
Zn Zn7 1 0.33333300 0.66666700 0.35265900 1
Ge Ge8 1 0.66666700 0.33333300 0.11364500 1
Ge Ge9 1 0.66666700 0.33333300 0.38635500 1
Ge Ge10 1 0.33333300 0.66666700 0.88635500 1
Ge Ge11 1 0.33333300 0.66666700 0.61364500 1
|
# generated using pymatgen
data_YZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24290654
_cell_length_b 4.24290654
_cell_length_c 15.79467000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnGe
_chemical_formula_sum 'Y4 Zn4 Ge4'
_cell_volume 246.24539598
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.75000000 1.0
Y Y1 1 0.00000000 0.00000000 0.25000000 1.0
Y Y2 1 0.00000000 0.00000000 0.50000000 1.0
Y Y3 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.66666667 0.33333333 0.85265900 1.0
Zn Zn5 1 0.66666667 0.33333333 0.64734100 1.0
Zn Zn6 1 0.33333333 0.66666667 0.14734100 1.0
Zn Zn7 1 0.33333333 0.66666667 0.35265900 1.0
Ge Ge8 1 0.66666667 0.33333333 0.11364500 1.0
Ge Ge9 1 0.66666667 0.33333333 0.38635500 1.0
Ge Ge10 1 0.33333333 0.66666667 0.88635500 1.0
Ge Ge11 1 0.33333333 0.66666667 0.61364500 1.0
|
[
[
0,
0,
3.948667499999998
],
[
0,
0,
11.8460025
],
[
0,
0,
7.897335
],
[
0,
0,
0
],
[
8.32142207326294e-16,
2.4496433360720755,
2.3272024724700016
],
[
8.32142207326294e-16,
2.4496433360720755,
5.570132527529999
],
[
2.12145300225094,
1.224821668036038,
13.467467527530001
],
[
2.12145300225094,
1.224821668036038,
10.22453747247
],
[
8.32142207326294e-16,
2.4496433360720755,
13.999684727850001
],
[
8.32142207326294e-16,
2.4496433360720755,
9.69232027215
],
[
2.12145300225094,
1.224821668036038,
1.7949852721500008
],
[
2.12145300225094,
1.224821668036038,
6.102349727850001
]
] |
[
[
4.242906004501879,
0,
1.2019174503784786e-15
],
[
-2.1214530022509392,
3.6744650041081144,
2.5980309566461855e-16
],
[
0,
0,
15.79467
]
] |
[
39,
39,
39,
39,
30,
30,
30,
30,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.685315
| 0
| 0
| 194
| 194
|
[
"Y",
"Zn",
"Ge"
] |
mvc-14332
|
mvc-14332
|
ZnNiF5
|
# generated using pymatgen
data_ZnNiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18105674
_cell_length_b 5.18104885
_cell_length_c 7.43302345
_cell_angle_alpha 98.28639684
_cell_angle_beta 108.37666552
_cell_angle_gamma 109.96381193
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNiF5
_chemical_formula_sum 'Zn2 Ni2 F10'
_cell_volume 170.73728132
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28905600 0.54064500 0.74999800 1
Zn Zn1 1 0.71142900 0.46311300 0.25082600 1
Ni Ni2 1 0.00142500 0.00431300 0.00072900 1
Ni Ni3 1 0.49977500 0.00097800 0.50034200 1
F F4 1 0.36422900 0.11940000 0.25189400 1
F F5 1 0.63566900 0.88421800 0.74936600 1
F F6 1 0.58667300 0.73663500 0.37021500 1
F F7 1 0.86305700 0.22480100 0.12323200 1
F F8 1 0.75643900 0.69110900 0.04519800 1
F F9 1 0.14071800 0.71252500 0.45931100 1
F F10 1 0.24970200 0.31840700 0.95847000 1
F F11 1 0.85916300 0.28653400 0.54224200 1
F F12 1 0.13461500 0.78196200 0.87279400 1
F F13 1 0.41260800 0.26491400 0.63053900 1
|
# generated using pymatgen
data_ZnNiF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48626261
_cell_length_b 5.94613986
_cell_length_c 7.60336017
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.12386271
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNiF5
_chemical_formula_sum 'Zn4 Ni4 F20'
_cell_volume 341.47458067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.03905800 0.75000000 1.0
Zn Zn1 1 0.00000000 0.46094200 0.25000000 1.0
Zn Zn2 1 0.00000000 0.53905800 0.75000000 1.0
Zn Zn3 1 0.50000000 0.96094200 0.25000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.50000000 0.61507400 0.25000000 1.0
F F9 1 0.00000000 0.88492600 0.75000000 1.0
F F10 1 0.74070500 0.47575300 0.12978300 1.0
F F11 1 0.25929500 0.47575300 0.37021700 1.0
F F12 1 0.01085950 0.70038150 0.45480000 1.0
F F13 1 0.98914050 0.70038150 0.04520000 1.0
F F14 1 0.48914050 0.79961850 0.54520000 1.0
F F15 1 0.51085950 0.79961850 0.95480000 1.0
F F16 1 0.24070500 0.02424700 0.62978300 1.0
F F17 1 0.75929500 0.02424700 0.87021700 1.0
F F18 1 0.00000000 0.11507400 0.25000000 1.0
F F19 1 0.50000000 0.38492600 0.75000000 1.0
F F20 1 0.24070500 0.97575300 0.12978300 1.0
F F21 1 0.75929500 0.97575300 0.37021700 1.0
F F22 1 0.51085950 0.20038150 0.45480000 1.0
F F23 1 0.48914050 0.20038150 0.04520000 1.0
F F24 1 0.98914050 0.29961850 0.54520000 1.0
F F25 1 0.01085950 0.29961850 0.95480000 1.0
F F26 1 0.74070500 0.52424700 0.62978300 1.0
F F27 1 0.25929500 0.52424700 0.87021700 1.0
|
[
[
2.7498159542309435,
2.518688552692375,
0.16580986280511717
],
[
0.07148005877622338,
2.1521162907066884,
4.877650715808853
],
[
0.016154223543626636,
0.003251982593104811,
7.419489888049595
],
[
0.3518311097972623,
4.669739538756495,
2.151336928543763
],
[
4.028625974292948,
0.5248727939603867,
4.059886930723052
],
[
-1.2080026260086167,
4.141152195713467,
0.9820359274106333
],
[
1.3448213003777956,
1.0113759312331627,
3.9208097724368374
],
[
-1.06242936826267,
3.4567500315284,
5.798473980773925
],
[
1.674604339827483,
3.3231944705495096,
5.511286034563109
],
[
-0.19341797684949433,
3.1837984235916235,
3.0970194036103917
],
[
1.1550841392622877,
1.3607491301079029,
-0.4958110295321277
],
[
2.990837074672565,
1.4807781255594394,
1.950875659655749
],
[
3.9179044033757764,
1.2233295036053087,
-0.73357191026968
],
[
1.4683506560548882,
3.6541304232857565,
1.1275068731956215
]
] |
[
[
4.917292609249441,
0,
-1.6320234621803513
],
[
-2.1111396090852925,
4.672388783196567,
-0.7451319028933955
],
[
0,
0,
7.431275071469565
]
] |
[
30,
30,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.135329
| 0.1284
| 0.027215
| 15
| 15
|
[
"F",
"Ni",
"Zn"
] |
mp-1212844
|
mp-1212844
|
Er3Co6Sn5
|
# generated using pymatgen
data_Er3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31305800
_cell_length_b 8.09040464
_cell_length_c 8.09040464
_cell_angle_alpha 72.77490991
_cell_angle_beta 74.54069308
_cell_angle_gamma 74.54069308
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Co6Sn5
_chemical_formula_sum 'Er3 Co6 Sn5'
_cell_volume 254.43721351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Er Er1 1 0.68293200 0.31706800 0.31706800 1
Er Er2 1 0.31706800 0.68293200 0.68293200 1
Co Co3 1 0.50000000 0.30422400 0.69577600 1
Co Co4 1 0.50000000 0.69577600 0.30422400 1
Co Co5 1 0.89200900 0.83467700 0.38130500 1
Co Co6 1 0.10799100 0.16532300 0.61869500 1
Co Co7 1 0.89200900 0.38130500 0.83467700 1
Co Co8 1 0.10799100 0.61869500 0.16532300 1
Sn Sn9 1 0.67678900 0.98093000 0.66549200 1
Sn Sn10 1 0.32321100 0.01907000 0.33450800 1
Sn Sn11 1 0.67678900 0.66549200 0.98093000 1
Sn Sn12 1 0.32321100 0.33450800 0.01907000 1
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er3Co6Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31305800
_cell_length_b 9.59914600
_cell_length_c 12.29115600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Co6Sn5
_chemical_formula_sum 'Er6 Co12 Sn10'
_cell_volume 508.87442682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.81706800 1.0
Er Er2 1 0.50000000 0.50000000 0.18293200 1.0
Er Er3 1 0.50000000 0.50000000 0.50000000 1.0
Er Er4 1 0.00000000 0.00000000 0.31706800 1.0
Er Er5 1 0.00000000 0.00000000 0.68293200 1.0
Co Co6 1 0.50000000 0.30422400 0.00000000 1.0
Co Co7 1 0.50000000 0.69577600 0.00000000 1.0
Co Co8 1 0.00000000 0.72668600 0.10799100 1.0
Co Co9 1 0.00000000 0.27331400 0.89200900 1.0
Co Co10 1 0.00000000 0.27331400 0.10799100 1.0
Co Co11 1 0.00000000 0.72668600 0.89200900 1.0
Co Co12 1 0.00000000 0.80422400 0.50000000 1.0
Co Co13 1 0.00000000 0.19577600 0.50000000 1.0
Co Co14 1 0.50000000 0.22668600 0.60799100 1.0
Co Co15 1 0.50000000 0.77331400 0.39200900 1.0
Co Co16 1 0.50000000 0.77331400 0.60799100 1.0
Co Co17 1 0.50000000 0.22668600 0.39200900 1.0
Sn Sn18 1 0.00000000 0.65771900 0.32321100 1.0
Sn Sn19 1 0.00000000 0.34228100 0.67678900 1.0
Sn Sn20 1 0.00000000 0.34228100 0.32321100 1.0
Sn Sn21 1 0.00000000 0.65771900 0.67678900 1.0
Sn Sn22 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn23 1 0.50000000 0.15771900 0.82321100 1.0
Sn Sn24 1 0.50000000 0.84228100 0.17678900 1.0
Sn Sn25 1 0.50000000 0.84228100 0.82321100 1.0
Sn Sn26 1 0.50000000 0.15771900 0.17678900 1.0
Sn Sn27 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.3383079002932137,
2.3987310861267908,
4.109975501352234
],
[
2.3936076696671904,
5.166621097401004,
7.5258735534576795
],
[
2.5576293866064965,
2.3015617026815596,
6.932794981953803
],
[
3.174286183353907,
5.263790480846234,
4.70305407285611
],
[
5.022627881604881,
6.314625464490429,
6.110125098325426
],
[
0.7092876883555237,
1.2507267190373657,
5.525723956484488
],
[
4.308610521828996,
2.884706614340066,
8.69190758300036
],
[
1.423305048131408,
4.680645569187729,
2.943941471809555
],
[
4.3582902730649105,
7.421080917387919,
8.512272858456123
],
[
1.3736252968954936,
0.14427126613987504,
3.12357619635379
],
[
3.861505716601376,
5.034681355320279,
10.30857325504191
],
[
1.8704098533590279,
2.5306708282075157,
1.327275799768003
],
[
0.7874519817896609,
3.7826760917638973,
5.243093287870916
]
] |
[
[
4.157011606381082,
0,
1.1496624790680805
],
[
1.5749039635793218,
7.565352183527795,
2.395781935741834
],
[
0,
0,
8.09040464
]
] |
[
68,
68,
68,
27,
27,
27,
27,
27,
27,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.335906
| 0
| 0.014898
| 71
| 71
|
[
"Co",
"Er",
"Sn"
] |
mp-1518724
|
mp-1518724
|
BaGdCrFeO6
|
# generated using pymatgen
data_BaGdCrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86190400
_cell_length_b 5.86190400
_cell_length_c 5.86190400
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGdCrFeO6
_chemical_formula_sum 'Ba1 Gd1 Cr1 Fe1 O6'
_cell_volume 142.42987978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1
Cr Cr2 1 -0.00000000 0.00000000 -0.00000000 1
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.76038918 0.23961082 0.23961082 1
O O5 1 0.23961082 0.76038918 0.76038918 1
O O6 1 0.76038918 0.23961082 0.76038918 1
O O7 1 0.23961082 0.76038918 0.23961082 1
O O8 1 0.76038918 0.76038918 0.23961082 1
O O9 1 0.23961082 0.23961082 0.76038918 1
|
# generated using pymatgen
data_BaGdCrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28998414
_cell_length_b 8.28998414
_cell_length_c 8.28998414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGdCrFeO6
_chemical_formula_sum 'Ba4 Gd4 Cr4 Fe4 O24'
_cell_volume 569.71951873
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd4 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd5 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd6 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd7 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr8 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr9 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr11 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe12 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe13 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe14 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.25000000 1.0
O O16 1 0.00000000 0.00000000 0.23961082 1.0
O O17 1 0.00000000 0.00000000 0.76038918 1.0
O O18 1 0.00000000 0.73961082 0.50000000 1.0
O O19 1 0.00000000 0.26038918 0.50000000 1.0
O O20 1 0.76038918 0.00000000 0.00000000 1.0
O O21 1 0.73961082 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73961082 1.0
O O23 1 0.00000000 0.50000000 0.26038918 1.0
O O24 1 0.00000000 0.23961082 0.00000000 1.0
O O25 1 0.00000000 0.76038918 0.00000000 1.0
O O26 1 0.76038918 0.50000000 0.50000000 1.0
O O27 1 0.73961082 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73961082 1.0
O O29 1 0.50000000 0.00000000 0.26038918 1.0
O O30 1 0.50000000 0.73961082 0.00000000 1.0
O O31 1 0.50000000 0.26038918 0.00000000 1.0
O O32 1 0.26038918 0.00000000 0.50000000 1.0
O O33 1 0.23961082 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23961082 1.0
O O35 1 0.50000000 0.50000000 0.76038918 1.0
O O36 1 0.50000000 0.23961082 0.50000000 1.0
O O37 1 0.50000000 0.76038918 0.50000000 1.0
O O38 1 0.26038918 0.50000000 0.00000000 1.0
O O39 1 0.23961082 0.50000000 0.50000000 1.0
|
[
[
1.6921859261818724,
1.1965561434316414,
2.9309520000000013
],
[
3.384371852363744,
2.3931122868632806,
5.861904000000001
],
[
0,
0,
0
],
[
5.076557778545616,
3.589668430294921,
8.792856
],
[
2.5031180409116685,
3.6393933789117896,
4.335527624201282
],
[
4.265625663815821,
1.1468311948147722,
7.388280375798721
],
[
4.265625663815821,
1.1468311948147722,
4.335527624201282
],
[
2.5031180409116685,
3.6393933789117896,
7.388280375798721
],
[
5.146879475267897,
3.63939337891179,
5.861904000000001
],
[
1.6218642294595915,
1.1468311948147722,
5.861904
]
] |
[
[
5.076557778545617,
0,
2.9309519999999996
],
[
1.692185926181871,
4.786224573726561,
2.930951999999999
],
[
0,
0,
5.861904
]
] |
[
56,
64,
24,
26,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -5.153569
| 0
| 0
| 216
| 216
|
[
"Ba",
"Cr",
"Fe",
"Gd",
"O"
] |
mp-1189515
|
mp-1189515
|
LuAl3Ni2
|
# generated using pymatgen
data_LuAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94162577
_cell_length_b 8.94162577
_cell_length_c 4.02431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999829
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAl3Ni2
_chemical_formula_sum 'Lu3 Al9 Ni6'
_cell_volume 278.64770965
_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
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.66666700 0.33333300 0.50000000 1
Lu Lu2 1 0.33333300 0.66666700 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.00000000 1
Al Al4 1 0.50000000 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.50000000 0.00000000 1
Al Al6 1 0.70292300 0.70292300 0.50000000 1
Al Al7 1 0.29707700 0.00000000 0.50000000 1
Al Al8 1 0.00000000 0.29707700 0.50000000 1
Al Al9 1 0.29707700 0.29707700 0.50000000 1
Al Al10 1 0.70292300 0.00000000 0.50000000 1
Al Al11 1 0.00000000 0.70292300 0.50000000 1
Ni Ni12 1 0.81714000 0.18286000 0.00000000 1
Ni Ni13 1 0.81714000 0.63428100 0.00000000 1
Ni Ni14 1 0.36571900 0.18286000 0.00000000 1
Ni Ni15 1 0.18286000 0.81714000 0.00000000 1
Ni Ni16 1 0.63428100 0.81714000 0.00000000 1
Ni Ni17 1 0.18286000 0.36571900 0.00000000 1
|
# generated using pymatgen
data_LuAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94162577
_cell_length_b 8.94162577
_cell_length_c 4.02431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAl3Ni2
_chemical_formula_sum 'Lu3 Al9 Ni6'
_cell_volume 278.64770493
_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
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.66666667 0.33333333 0.50000000 1.0
Lu Lu2 1 0.33333333 0.66666667 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.00000000 1.0
Al Al6 1 0.70292300 0.70292300 0.50000000 1.0
Al Al7 1 0.29707700 0.00000000 0.50000000 1.0
Al Al8 1 0.00000000 0.29707700 0.50000000 1.0
Al Al9 1 0.29707700 0.29707700 0.50000000 1.0
Al Al10 1 0.70292300 0.00000000 0.50000000 1.0
Al Al11 1 0.00000000 0.70292300 0.50000000 1.0
Ni Ni12 1 0.81714000 0.18286000 0.00000000 1.0
Ni Ni13 1 0.81714000 0.63428000 0.00000000 1.0
Ni Ni14 1 0.36572000 0.18286000 0.00000000 1.0
Ni Ni15 1 0.18286000 0.81714000 0.00000000 1.0
Ni Ni16 1 0.63428000 0.81714000 0.00000000 1.0
Ni Ni17 1 0.18286000 0.36572000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.012157000000001,
2.5812250671285275,
4.4708128079630045
],
[
2.012157000000002,
5.162450134257055,
-1.540739929887907e-7
],
[
1.482359624534084e-15,
3.871837600692791,
6.706219211944505
],
[
1.4823596245340841e-15,
3.871837600692791,
2.2354063269445055
],
[
4.024314,
4.7670718055424755e-17,
4.470812885
],
[
2.012157000000001,
2.3004677978020247,
-1.3281757480949044
],
[
2.0121570000000024,
5.443207403583557,
3.1426370431096253
],
[
2.012157,
8.266113640998484e-18,
2.6563513588742897
],
[
2.0121570000000024,
5.443207403583557,
5.798988401983916
],
[
2.012157000000001,
2.3004677978020247,
1.3281756107793858
],
[
2.0121570000000033,
7.743675201385582,
1.8144612950147208
],
[
5.421285618846053e-16,
1.4160084473253676,
2.452598490192345
],
[
4.024314000000001,
1.4160084473253676,
6.489036136911515
],
[
1.8804650900182066e-15,
4.911666050410048,
4.470817209223576
],
[
4.024314000000003,
6.327666754060214,
2.0182141636966664
],
[
4.024314000000001,
2.8320091509755336,
-0.000004555334565348142
],
[
4.024314000000003,
6.327666754060214,
-2.018223483022503
]
] |
[
[
4.024314,
0,
2.464181629431941e-16
],
[
2.964719249068168e-15,
7.743675201385582,
-4.470813116110989
],
[
0,
0,
8.94162577
]
] |
[
71,
71,
71,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.655538
| 0
| 0
| 191
| 191
|
[
"Al",
"Lu",
"Ni"
] |
mp-989643
|
mp-989643
|
LaCoN3
|
# generated using pymatgen
data_LaCoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77080117
_cell_length_b 5.77080117
_cell_length_c 7.51158005
_cell_angle_alpha 77.52341970
_cell_angle_beta 77.52341970
_cell_angle_gamma 41.29349826
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoN3
_chemical_formula_sum 'La2 Co2 N6'
_cell_volume 160.61960517
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16407800 0.16407800 0.19679400 1
La La1 1 0.83592200 0.83592200 0.80320600 1
Co Co2 1 0.45874100 0.45874100 0.15445400 1
Co Co3 1 0.54125900 0.54125900 0.84554600 1
N N4 1 0.63382800 0.63382800 0.02570900 1
N N5 1 0.36617200 0.36617200 0.97429100 1
N N6 1 0.39408200 0.39408200 0.38095100 1
N N7 1 0.64851500 0.64851500 0.45962000 1
N N8 1 0.60591800 0.60591800 0.61904900 1
N N9 1 0.35148500 0.35148500 0.54038000 1
|
# generated using pymatgen
data_LaCoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80031001
_cell_length_b 4.06963000
_cell_length_c 7.51158005
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.34822333
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoN3
_chemical_formula_sum 'La4 Co4 N12'
_cell_volume 321.23921090
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66407800 0.50000000 0.80320600 1.0
La La1 1 0.83592200 0.00000000 0.19679400 1.0
La La2 1 0.16407800 0.00000000 0.80320600 1.0
La La3 1 0.33592200 0.50000000 0.19679400 1.0
Co Co4 1 0.95874100 0.50000000 0.84554600 1.0
Co Co5 1 0.54125900 0.00000000 0.15445400 1.0
Co Co6 1 0.45874100 0.00000000 0.84554600 1.0
Co Co7 1 0.04125900 0.50000000 0.15445400 1.0
N N8 1 0.63382800 0.00000000 0.97429100 1.0
N N9 1 0.86617200 0.50000000 0.02570900 1.0
N N10 1 0.89408200 0.50000000 0.61904900 1.0
N N11 1 0.64851500 0.00000000 0.54038000 1.0
N N12 1 0.60591800 0.00000000 0.38095100 1.0
N N13 1 0.85148500 0.50000000 0.45962000 1.0
N N14 1 0.13382800 0.50000000 0.97429100 1.0
N N15 1 0.36617200 0.00000000 0.02570900 1.0
N N16 1 0.39408200 0.00000000 0.61904900 1.0
N N17 1 0.14851500 0.50000000 0.54038000 1.0
N N18 1 0.10591800 0.50000000 0.38095100 1.0
N N19 1 0.35148500 0.00000000 0.45962000 1.0
|
[
[
2.034815001276026,
3.530049306679923,
0.6406278522807378
],
[
6.037222643547506e-16,
1.7242199979204358,
5.624225231222632
],
[
2.034815001276025,
0.4335717944770123,
1.0573161692213315
],
[
8.358406127683212e-16,
4.820697510123345,
5.20753691428204
],
[
7.419709633251462e-16,
3.8479325996082454,
-0.7199178020465585
],
[
2.034815001276026,
1.406336704992113,
6.984770885549929
],
[
2.034815001276026,
1.1130433924093215,
2.59744227795277
],
[
7.468333001481954e-16,
3.6935936930549143,
2.5760607669428635
],
[
1.20667016620091e-15,
4.141225912191037,
3.6674108055506
],
[
2.0348150012760255,
1.5606756115454445,
3.6887923165605065
]
] |
[
[
4.069630002552051,
0,
2.491929678169702e-16
],
[
-2.034815001276025,
5.254269304600358,
-1.246726966496631
],
[
0,
0,
7.51158005
]
] |
[
57,
57,
27,
27,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.781892
| 0.4929
| 0
| 12
| 12
|
[
"Co",
"La",
"N"
] |
mp-22172
|
mp-22172
|
UCr2O6
|
# generated using pymatgen
data_UCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10194973
_cell_length_b 5.10194973
_cell_length_c 4.63301600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999653
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCr2O6
_chemical_formula_sum 'U1 Cr2 O6'
_cell_volume 104.43998424
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.66666700 0.33333300 0.50000000 1
Cr Cr2 1 0.33333300 0.66666700 0.50000000 1
O O3 1 0.33773500 0.33773500 0.73619300 1
O O4 1 0.66226500 0.00000000 0.73619300 1
O O5 1 0.00000000 0.66226500 0.73619300 1
O O6 1 0.33773500 0.00000000 0.26380700 1
O O7 1 0.00000000 0.33773500 0.26380700 1
O O8 1 0.66226500 0.66226500 0.26380700 1
|
# generated using pymatgen
data_UCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10194973
_cell_length_b 5.10194973
_cell_length_c 4.63301600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCr2O6
_chemical_formula_sum 'U1 Cr2 O6'
_cell_volume 104.43998049
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.66666667 0.33333333 0.50000000 1.0
Cr Cr2 1 0.33333333 0.66666667 0.50000000 1.0
O O3 1 0.33773500 0.33773500 0.73619300 1.0
O O4 1 0.66226500 0.00000000 0.73619300 1.0
O O5 1 0.00000000 0.66226500 0.73619300 1.0
O O6 1 0.33773500 0.00000000 0.26380700 1.0
O O7 1 0.00000000 0.33773500 0.26380700 1.0
O O8 1 0.66226500 0.66226500 0.26380700 1.0
|
[
[
0,
0,
0
],
[
2.3165080000000002,
1.4728060765018829,
2.550974775802558
],
[
2.316508000000001,
2.9456121530037658,
-1.7839488606900265e-7
],
[
1.222222051912001,
2.926163748763558,
3.412528183813742
],
[
1.2222220519120006,
1.49225448074209,
0.86155340565548
],
[
1.222222051912,
1.9382752817796337e-16,
3.37884273793845
],
[
3.410793948088001,
2.926163748763558,
1.6894211917521917
],
[
3.4107939480879996,
9.78955548960503e-17,
1.7231069920615503
],
[
3.410793948088,
1.4922544807420905,
-0.8615535864060699
]
] |
[
[
4.633016,
0,
2.836904107399237e-16
],
[
1.6916217732253556e-15,
4.418418229505648,
-2.550975132592329
],
[
0,
0,
5.10194973
]
] |
[
92,
24,
24,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.899558
| 1.0945
| 0.020625
| 162
| 162
|
[
"Cr",
"O",
"U"
] |
mp-774910
|
mp-774910
|
LiSb(TeO4)3
|
# generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11781000
_cell_length_b 5.34960054
_cell_length_c 7.40888323
_cell_angle_alpha 86.70108406
_cell_angle_beta 89.99569250
_cell_angle_gamma 89.97420962
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb(TeO4)3
_chemical_formula_sum 'Li1 Sb1 Te3 O12'
_cell_volume 202.50602745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00158700 0.43930500 0.21961500 1
Sb Sb1 1 0.99838400 0.00485300 0.99766400 1
Te Te2 1 0.49867400 0.50935200 0.99796100 1
Te Te3 1 0.00026500 0.00170200 0.50639300 1
Te Te4 1 0.50167200 0.50607900 0.50645200 1
O O5 1 0.68828700 0.19436100 0.57260200 1
O O6 1 0.88046500 0.02556300 0.25935800 1
O O7 1 0.67201400 0.82401300 0.94106400 1
O O8 1 0.81533200 0.68868200 0.56886500 1
O O9 1 0.18878000 0.69027500 0.06963800 1
O O10 1 0.62991100 0.51321200 0.25581900 1
O O11 1 0.36643600 0.50350200 0.75082700 1
O O12 1 0.82045000 0.33706900 0.95504400 1
O O13 1 0.18960300 0.31898100 0.43873000 1
O O14 1 0.30617100 0.21113400 0.07219600 1
O O15 1 0.13362900 0.00601000 0.74664600 1
O O16 1 0.30833800 0.81151100 0.43392700 1
|
# generated using pymatgen
data_LiSb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11781000
_cell_length_b 5.34960054
_cell_length_c 7.40888323
_cell_angle_alpha 86.70108406
_cell_angle_beta 89.99569250
_cell_angle_gamma 89.97420962
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSb(TeO4)3
_chemical_formula_sum 'Li1 Sb1 Te3 O12'
_cell_volume 202.50602743
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00158700 0.43930500 0.21961500 1.0
Sb Sb1 1 0.99838400 0.00485300 0.99766400 1.0
Te Te2 1 0.49867400 0.50935200 0.99796100 1.0
Te Te3 1 0.00026500 0.00170200 0.50639300 1.0
Te Te4 1 0.50167200 0.50607900 0.50645200 1.0
O O5 1 0.68828700 0.19436100 0.57260200 1.0
O O6 1 0.88046500 0.02556300 0.25935800 1.0
O O7 1 0.67201400 0.82401300 0.94106400 1.0
O O8 1 0.81533200 0.68868200 0.56886500 1.0
O O9 1 0.18878000 0.69027500 0.06963800 1.0
O O10 1 0.62991100 0.51321200 0.25581900 1.0
O O11 1 0.36643600 0.50350200 0.75082700 1.0
O O12 1 0.82045000 0.33706900 0.95504400 1.0
O O13 1 0.18960300 0.31898100 0.43873000 1.0
O O14 1 0.30617100 0.21113400 0.07219600 1.0
O O15 1 0.13362900 0.00601000 0.74664600 1.0
O O16 1 0.30833800 0.81151100 0.43392700 1.0
|
[
[
0.009169643666389128,
2.3462116833085616,
1.7623396902934805
],
[
5.109551178307104,
0.025918587994892953,
7.3934541787663415
],
[
2.553333507963886,
2.720314162863119,
7.550769088359989
],
[
0.0013602786712895228,
0.009089931334701795,
3.752330657088455
],
[
2.5686688966664337,
2.7028339365067855,
3.908229882589974
],
[
3.5229856045363035,
1.0380306369823593,
4.302438949340372
],
[
4.506113532992889,
0.1365252142825981,
1.929761305469776
],
[
3.4412051120695457,
4.400835246123167,
7.226158896855567
],
[
4.174356658612681,
3.67806820883966,
4.4269743413630005
],
[
0.9677863756303293,
3.686576000036005,
0.7285091173721795
],
[
3.2249887425804373,
2.7409294007902334,
2.053564440581691
],
[
1.8765505996881264,
2.6890708618595904,
5.717930376188171
],
[
4.1997110637025,
1.8001962779415976,
7.179889650575317
],
[
0.9711128504789008,
1.7035930593857305,
3.3487685183614797
],
[
1.567428525294621,
1.1276107887314504,
0.600005764886939
],
[
0.6839021635426212,
0.03209781863781303,
5.533714582313044
],
[
1.5799506322981485,
4.3340653744742585,
3.4648514958182166
]
] |
[
[
5.117809985536964,
0,
0.00038475724986343274
],
[
0.0023848561235177523,
5.340735214278375,
0.3078435008189638
],
[
0,
0,
7.40888323
]
] |
[
3,
51,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.540968
| 1.2182
| 0.029706
| 1
| 1
|
[
"Li",
"O",
"Sb",
"Te"
] |
mp-557105
|
mp-557105
|
K4V2O7
|
# generated using pymatgen
data_K4V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13618848
_cell_length_b 6.13618848
_cell_length_c 7.37666666
_cell_angle_alpha 80.25469451
_cell_angle_beta 80.25469451
_cell_angle_gamma 62.25017138
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4V2O7
_chemical_formula_sum 'K4 V2 O7'
_cell_volume 240.95435045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67930900 0.67930900 0.29829200 1
K K1 1 0.32069100 0.32069100 0.70170800 1
K K2 1 0.00000000 0.00000000 0.50000000 1
K K3 1 0.00000000 0.00000000 0.00000000 1
V V4 1 0.63550400 0.63550400 0.79857100 1
V V5 1 0.36449600 0.36449600 0.20142900 1
O O6 1 0.78486500 0.78486500 0.85931200 1
O O7 1 0.39497600 0.83864800 0.67289800 1
O O8 1 0.21513500 0.21513500 0.14068800 1
O O9 1 0.16135200 0.60502400 0.32710200 1
O O10 1 0.83864800 0.39497600 0.67289800 1
O O11 1 0.50000000 0.50000000 0.00000000 1
O O12 1 0.60502400 0.16135200 0.32710200 1
|
# generated using pymatgen
data_K4V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50565600
_cell_length_b 6.34369200
_cell_length_c 7.37666666
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.40450602
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4V2O7
_chemical_formula_sum 'K8 V4 O14'
_cell_volume 481.90870118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32069100 0.00000000 0.29829200 1.0
K K1 1 0.67930900 0.00000000 0.70170800 1.0
K K2 1 0.00000000 0.00000000 0.50000000 1.0
K K3 1 0.00000000 0.00000000 0.00000000 1.0
K K4 1 0.82069100 0.50000000 0.29829200 1.0
K K5 1 0.17930900 0.50000000 0.70170800 1.0
K K6 1 0.50000000 0.50000000 0.50000000 1.0
K K7 1 0.50000000 0.50000000 0.00000000 1.0
V V8 1 0.36449600 0.00000000 0.79857100 1.0
V V9 1 0.63550400 0.00000000 0.20142900 1.0
V V10 1 0.86449600 0.50000000 0.79857100 1.0
V V11 1 0.13550400 0.50000000 0.20142900 1.0
O O12 1 0.21513500 0.00000000 0.85931200 1.0
O O13 1 0.38318800 0.22183600 0.67289800 1.0
O O14 1 0.78486500 0.00000000 0.14068800 1.0
O O15 1 0.61681200 0.22183600 0.32710200 1.0
O O16 1 0.38318800 0.77816400 0.67289800 1.0
O O17 1 0.50000000 0.00000000 0.00000000 1.0
O O18 1 0.61681200 0.77816400 0.32710200 1.0
O O19 1 0.71513500 0.50000000 0.85931200 1.0
O O20 1 0.88318800 0.72183600 0.67289800 1.0
O O21 1 0.28486500 0.50000000 0.14068800 1.0
O O22 1 0.11681200 0.72183600 0.32710200 1.0
O O23 1 0.88318800 0.27816400 0.67289800 1.0
O O24 1 0.00000000 0.50000000 0.00000000 1.0
O O25 1 0.11681200 0.27816400 0.32710200 1.0
|
[
[
2.8118728612462074,
1.732109122839341,
5.842447022237598
],
[
5.956296065372275,
3.669068717634326,
3.611549570882815
],
[
0,
0,
3.68833333
],
[
0,
0,
0
],
[
3.1959625010767314,
1.96870771814129,
2.243053039959798
],
[
5.572206425541753,
3.432470122332378,
7.2109435531606145
],
[
1.8863400220280673,
1.1619823947103034,
1.4847148542239397
],
[
2.621782834145429,
3.2678422217547403,
3.208930320231865
],
[
6.881828904590416,
4.2391954457633645,
7.9692817388964725
],
[
4.670237531457745,
4.5296869935575605,
6.245066272888549
],
[
4.097931395160739,
0.8714908469161075,
3.208930320231864
],
[
4.384084463309242,
2.7005889202368336,
8.415331626560207
],
[
6.146386092473056,
2.1333356187189265,
6.245066272888549
]
] |
[
[
6.047642858943077,
0,
1.0386649665602068
],
[
2.7205260676754066,
5.401177840473667,
1.0386649665602068
],
[
0,
0,
7.37666666
]
] |
[
19,
19,
19,
19,
23,
23,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.377494
| 3.4761
| 0
| 12
| 12
|
[
"K",
"O",
"V"
] |
mp-1216085
|
mp-1216085
|
Y3(ZnAu2)2
|
# generated using pymatgen
data_Y3(ZnAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72342000
_cell_length_b 7.85049243
_cell_length_c 7.65155427
_cell_angle_alpha 120.86386105
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(ZnAu2)2
_chemical_formula_sum 'Y3 Zn2 Au4'
_cell_volume 191.98732376
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.40933500 0.00000000 1
Y Y1 1 0.00000000 0.60572900 0.62033500 1
Y Y2 1 0.00000000 0.98539500 0.37966500 1
Zn Zn3 1 0.50000000 0.27018700 0.26569200 1
Zn Zn4 1 0.50000000 0.00449500 0.73430800 1
Au Au5 1 0.50000000 0.66292300 0.34943300 1
Au Au6 1 0.50000000 0.31349000 0.65056700 1
Au Au7 1 0.00000000 0.02264900 0.00000000 1
Au Au8 1 0.50000000 0.72589600 0.00000000 1
|
# generated using pymatgen
data_Y3(ZnAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85049243
_cell_length_b 13.13601465
_cell_length_c 3.72342000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(ZnAu2)2
_chemical_formula_sum 'Y6 Zn4 Au8'
_cell_volume 383.97464754
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.90933500 0.50000000 0.00000000 1.0
Y Y1 1 0.29556150 0.31016750 0.00000000 1.0
Y Y2 1 0.29556150 0.68983250 0.00000000 1.0
Y Y3 1 0.40933500 0.00000000 0.00000000 1.0
Y Y4 1 0.79556150 0.81016750 0.00000000 1.0
Y Y5 1 0.79556150 0.18983250 0.00000000 1.0
Zn Zn6 1 0.63734100 0.63284600 0.50000000 1.0
Zn Zn7 1 0.63734100 0.36715400 0.50000000 1.0
Zn Zn8 1 0.13734100 0.13284600 0.50000000 1.0
Zn Zn9 1 0.13734100 0.86715400 0.50000000 1.0
Au Au10 1 0.98820650 0.67471650 0.50000000 1.0
Au Au11 1 0.98820650 0.32528350 0.50000000 1.0
Au Au12 1 0.52264900 0.50000000 0.00000000 1.0
Au Au13 1 0.22589600 0.50000000 0.50000000 1.0
Au Au14 1 0.48820650 0.17471650 0.50000000 1.0
Au Au15 1 0.48820650 0.82528350 0.50000000 1.0
Au Au16 1 0.02264900 0.00000000 0.00000000 1.0
Au Au17 1 0.72589600 0.00000000 0.50000000 1.0
|
[
[
-2.437266157190236e-16,
3.980357698051644,
2.3787863797822357
],
[
-1.6268838767517155e-16,
2.6569029991086666,
-1.317178935739276
],
[
-6.0264739278208656e-18,
0.0984197881710354,
2.963846098716328
],
[
1.8617099999999998,
4.9180445644962285,
4.972134165937279
],
[
1.8617099999999995,
6.708482795152755,
1.9762425944821256
],
[
1.8617099999999993,
2.271485582836556,
4.031216464565296
],
[
1.8617099999999998,
4.6262354520573155,
0.09107758387529093
],
[
-4.032851982081272e-16,
6.5861470995377625,
3.9360877097280995
],
[
1.8617099999999993,
1.8471247940317235,
1.1038996078044738
]
] |
[
[
3.72342,
0,
2.279937192440619e-16
],
[
-4.1263087489359223e-16,
6.738773582405669,
-3.624252195588556
],
[
0,
0,
7.65155427
]
] |
[
39,
39,
39,
30,
30,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.731024
| 0
| 0
| 38
| 38
|
[
"Au",
"Y",
"Zn"
] |
mp-1223125
|
mp-1223125
|
La2Si3
|
# generated using pymatgen
data_La2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78974757
_cell_length_b 7.78974757
_cell_length_c 7.78974757
_cell_angle_alpha 150.24401408
_cell_angle_beta 147.77836711
_cell_angle_gamma 44.42732850
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Si3
_chemical_formula_sum 'La2 Si3'
_cell_volume 124.71680628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62577000 0.62577000 0.00000000 1
La La1 1 0.87551500 0.37551500 0.50000000 1
Si Si2 1 0.46013400 0.96013400 0.50000000 1
Si Si3 1 0.20509000 0.20509000 0.00000000 1
Si Si4 1 0.29749200 0.79749200 0.50000000 1
|
# generated using pymatgen
data_La2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00021600
_cell_length_b 4.32324800
_cell_length_c 14.42319200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Si3
_chemical_formula_sum 'La4 Si6'
_cell_volume 249.43361262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.37423000 1.0
La La1 1 0.50000000 0.00000000 0.12448500 1.0
La La2 1 0.50000000 0.50000000 0.87423000 1.0
La La3 1 0.00000000 0.50000000 0.62448500 1.0
Si Si4 1 0.00000000 0.50000000 0.03986600 1.0
Si Si5 1 0.50000000 0.50000000 0.29491000 1.0
Si Si6 1 0.00000000 0.50000000 0.20250800 1.0
Si Si7 1 0.50000000 0.00000000 0.53986600 1.0
Si Si8 1 0.00000000 0.00000000 0.79491000 1.0
Si Si9 1 0.50000000 0.00000000 0.70250800 1.0
|
[
[
1.3275397381864111,
1.5497663674842452,
4.996984349759009
],
[
2.3746507597597892,
0.5155189756467312,
1.1486610823280494
],
[
-0.01793870406174195,
2.235700424199689,
-0.06752296773102007
],
[
2.819855739202522,
3.2918921069313027,
2.8244544701008314
],
[
0.5590158909683581,
2.9092356873810816,
2.104188355822692
]
] |
[
[
3.866107845532269,
0,
-1.0271018354494499
],
[
-0.31871790301988145,
4.141213605227388,
-1.1996841423802032
],
[
0,
0,
7.789747570000001
]
] |
[
57,
57,
14,
14,
14
] |
[
1,
1,
1
] | -0.597188
| 0
| 0.057852
| 44
| 44
|
[
"La",
"Si"
] |
mp-23281
|
mp-23281
|
SbI3
|
# generated using pymatgen
data_SbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82592367
_cell_length_b 8.82592367
_cell_length_c 8.82592375
_cell_angle_alpha 51.48597671
_cell_angle_beta 51.48597671
_cell_angle_gamma 51.48597928
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbI3
_chemical_formula_sum 'Sb2 I6'
_cell_volume 388.69439535
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83206700 0.83206700 0.83206700 1
Sb Sb1 1 0.16793300 0.16793300 0.16793300 1
I I2 1 0.22491300 0.57543600 0.93555400 1
I I3 1 0.93555400 0.22491300 0.57543600 1
I I4 1 0.57543600 0.93555400 0.22491300 1
I I5 1 0.77508700 0.42456400 0.06444600 1
I I6 1 0.06444600 0.77508700 0.42456400 1
I I7 1 0.42456400 0.06444600 0.77508700 1
|
# generated using pymatgen
data_SbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66681584
_cell_length_b 7.66681584
_cell_length_c 22.90703318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbI3
_chemical_formula_sum 'Sb6 I18'
_cell_volume 1166.08320281
_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
Sb Sb0 1 0.66666667 0.33333333 0.16540033 1.0
Sb Sb1 1 0.00000000 0.00000000 0.16793300 1.0
Sb Sb2 1 0.33333333 0.66666667 0.49873367 1.0
Sb Sb3 1 0.66666667 0.33333333 0.50126633 1.0
Sb Sb4 1 0.00000000 0.00000000 0.83206700 1.0
Sb Sb5 1 0.33333333 0.66666667 0.83459967 1.0
I I6 1 0.97961200 0.30974700 0.24530100 1.0
I I7 1 0.69025300 0.66986500 0.24530100 1.0
I I8 1 0.33013500 0.02038800 0.24530100 1.0
I I9 1 0.68705467 0.02358633 0.08803233 1.0
I I10 1 0.97641367 0.66346833 0.08803233 1.0
I I11 1 0.33653167 0.31294533 0.08803233 1.0
I I12 1 0.64627867 0.64308033 0.57863433 1.0
I I13 1 0.35691967 0.00319833 0.57863433 1.0
I I14 1 0.99680167 0.35372133 0.57863433 1.0
I I15 1 0.35372133 0.35691967 0.42136567 1.0
I I16 1 0.64308033 0.99680167 0.42136567 1.0
I I17 1 0.00319833 0.64627867 0.42136567 1.0
I I18 1 0.31294533 0.97641367 0.91196767 1.0
I I19 1 0.02358633 0.33653167 0.91196767 1.0
I I20 1 0.66346833 0.68705467 0.91196767 1.0
I I21 1 0.02038800 0.69025300 0.75469900 1.0
I I22 1 0.30974700 0.33013500 0.75469900 1.0
I I23 1 0.66986500 0.97961200 0.75469900 1.0
|
[
[
7.951232675215161,
5.306234515776692,
9.988002335984255
],
[
1.604767833415948,
1.0709376539845077,
5.497854780749439
],
[
4.569943745012425,
1.4343089242175007,
4.996035489669723
],
[
4.03254243293159,
5.96618893210877,
6.195216431750423
],
[
7.985803772990253,
3.6696544446787054,
7.362446343504222
],
[
4.986056763618683,
4.942863245543699,
10.489821627063971
],
[
5.523458075699519,
0.4109832376524303,
9.290640684983268
],
[
1.5701967356408568,
2.7075177250824938,
8.123410773229473
]
] |
[
[
6.90589491307183,
0,
3.3299666833668455
],
[
2.650105595559279,
6.3771721697612,
3.3299666833668455
],
[
0,
0,
8.82592375
]
] |
[
51,
51,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.643452
| 2.2114
| 0
| 148
| 148
|
[
"Sb",
"I"
] |
mp-866088
|
mp-866088
|
Hf2CoTc
|
# generated using pymatgen
data_Hf2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54258407
_cell_length_b 4.54258407
_cell_length_c 4.54258407
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CoTc
_chemical_formula_sum 'Hf2 Co1 Tc1'
_cell_volume 66.28174337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Hf2CoTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42418400
_cell_length_b 6.42418400
_cell_length_c 6.42418400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CoTc
_chemical_formula_sum 'Hf8 Co4 Tc4'
_cell_volume 265.12697349
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co8 1 0.00000000 0.00000000 0.00000000 1.0
Co Co9 1 0.00000000 0.50000000 0.50000000 1.0
Co Co10 1 0.50000000 0.00000000 0.50000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.50000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3113310678155043,
0.9272510904329382,
2.271292035000001
],
[
3.9339932034465086,
2.781753271298816,
6.813876105000001
],
[
0,
0,
0
],
[
2.622662135631006,
1.8545021808658773,
4.54258407
]
] |
[
[
3.9339932034465086,
0,
2.2712920350000005
],
[
1.3113310678155021,
3.7090043617317545,
2.2712920350000005
],
[
0,
0,
4.54258407
]
] |
[
72,
72,
27,
43
] |
[
1,
1,
1
] | -0.495256
| 0
| 0
| 225
| 225
|
[
"Hf",
"Co",
"Tc"
] |
mp-1569015
|
mp-1569015
|
ZnNi(GeO3)2
|
# generated using pymatgen
data_ZnNi(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25630801
_cell_length_b 6.71039039
_cell_length_c 6.70956434
_cell_angle_alpha 85.67717153
_cell_angle_beta 80.26548082
_cell_angle_gamma 80.25340605
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi(GeO3)2
_chemical_formula_sum 'Zn2 Ni2 Ge4 O12'
_cell_volume 229.61833778
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74987000 0.26272300 0.73696900 1
Zn Zn1 1 0.25011300 0.73715300 0.26276300 1
Ni Ni2 1 0.24965500 0.09289100 0.90745700 1
Ni Ni3 1 0.75012300 0.90736100 0.09302700 1
Ge Ge4 1 0.77910200 0.39253500 0.20666600 1
Ge Ge5 1 0.72082000 0.79324200 0.60750200 1
Ge Ge6 1 0.22074600 0.60747700 0.79320300 1
Ge Ge7 1 0.27910600 0.20668100 0.39251700 1
O O8 1 0.57746600 0.29288000 0.42546700 1
O O9 1 0.92246800 0.57452100 0.70706600 1
O O10 1 0.42256000 0.70710000 0.57447900 1
O O11 1 0.07746900 0.42542600 0.29290600 1
O O12 1 0.11588100 0.13676000 0.62889500 1
O O13 1 0.38418700 0.37138300 0.86312700 1
O O14 1 0.88439800 0.86319700 0.37132700 1
O O15 1 0.61604200 0.62878500 0.13677000 1
O O16 1 0.86748200 0.20172200 0.02780100 1
O O17 1 0.63237700 0.97198000 0.79830900 1
O O18 1 0.13248500 0.79833100 0.97195900 1
O O19 1 0.36765100 0.02785100 0.20179100 1
|
# generated using pymatgen
data_ZnNi(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84047880
_cell_length_b 9.12470069
_cell_length_c 5.25630801
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.33998865
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi(GeO3)2
_chemical_formula_sum 'Zn4 Ni4 Ge8 O24'
_cell_volume 459.23668374
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.23696900 0.75000000 1.0
Zn Zn1 1 0.50000000 0.76303100 0.25000000 1.0
Zn Zn2 1 0.00000000 0.73696900 0.75000000 1.0
Zn Zn3 1 0.00000000 0.26303100 0.25000000 1.0
Ni Ni4 1 0.50000000 0.40712900 0.25000000 1.0
Ni Ni5 1 0.50000000 0.59287100 0.75000000 1.0
Ni Ni6 1 0.00000000 0.90712900 0.25000000 1.0
Ni Ni7 1 0.00000000 0.09287100 0.75000000 1.0
Ge Ge8 1 0.29975450 0.90691150 0.72076800 1.0
Ge Ge9 1 0.70024550 0.90691150 0.77923200 1.0
Ge Ge10 1 0.70024550 0.09308850 0.27923200 1.0
Ge Ge11 1 0.29975450 0.09308850 0.22076800 1.0
Ge Ge12 1 0.79975450 0.40691150 0.72076800 1.0
Ge Ge13 1 0.20024550 0.40691150 0.77923200 1.0
Ge Ge14 1 0.20024550 0.59308850 0.27923200 1.0
Ge Ge15 1 0.79975450 0.59308850 0.22076800 1.0
O O16 1 0.35932750 0.06613950 0.92240400 1.0
O O17 1 0.64067250 0.06613950 0.57759600 1.0
O O18 1 0.64067250 0.93386050 0.07759600 1.0
O O19 1 0.35932750 0.93386050 0.42240400 1.0
O O20 1 0.38298150 0.24591350 0.38398900 1.0
O O21 1 0.61701850 0.24591350 0.11601100 1.0
O O22 1 0.61701850 0.75408650 0.61601100 1.0
O O23 1 0.38298150 0.75408650 0.88398900 1.0
O O24 1 0.11491550 0.91288550 0.63238800 1.0
O O25 1 0.88508450 0.91288550 0.86761200 1.0
O O26 1 0.88508450 0.08711450 0.36761200 1.0
O O27 1 0.11491550 0.08711450 0.13238800 1.0
O O28 1 0.85932750 0.56613950 0.92240400 1.0
O O29 1 0.14067250 0.56613950 0.57759600 1.0
O O30 1 0.14067250 0.43386050 0.07759600 1.0
O O31 1 0.85932750 0.43386050 0.42240400 1.0
O O32 1 0.88298150 0.74591350 0.38398900 1.0
O O33 1 0.11701850 0.74591350 0.11601100 1.0
O O34 1 0.11701850 0.25408650 0.61601100 1.0
O O35 1 0.88298150 0.25408650 0.88398900 1.0
O O36 1 0.61491550 0.41288550 0.63238800 1.0
O O37 1 0.38508450 0.41288550 0.86761200 1.0
O O38 1 0.38508450 0.58711450 0.36761200 1.0
O O39 1 0.61491550 0.58711450 0.13238800 1.0
|
[
[
1.5757056182754363,
1.7373973072221864,
5.303018859295394
],
[
4.6693249939774555,
4.869667752411552,
2.803939811250064
],
[
3.985602534494315,
0.6112738004351688,
6.801549136401352
],
[
2.259689775676351,
5.990824077478427,
1.3026885288929555
],
[
1.9886291363495017,
5.240204977085614,
4.674113322366951
],
[
1.8639785147526857,
2.5925650143522767,
1.8343559464097308
],
[
4.256955037287904,
1.3659551571549609,
3.4319835777613075
],
[
4.381041951900862,
4.012604325662205,
6.272192909488303
],
[
2.8003401471908838,
3.7949598606638926,
5.411605612046299
],
[
0.7133955052917753,
1.9349154388411405,
3.072270208700397
],
[
3.444239963481152,
2.810691665873955,
2.6945086861242493
],
[
5.531617994787809,
4.67056435003085,
5.034131579326725
],
[
4.9750613522527045,
2.4512579418269698,
6.7670892097285344
],
[
3.335844493115051,
0.904086520719696,
4.835465911081601
],
[
1.267914383094712,
4.152570523334868,
1.3388147122551857
],
[
2.907736135109355,
5.701888665265341,
3.2692309763973575
],
[
1.721133319129128,
6.421661038752476,
5.966357769973307
],
[
2.11909180566383,
1.3322285216987728,
0.6171559719690072
],
[
4.523950382039469,
0.18521907262572587,
2.13941323826695
],
[
4.125314054524222,
5.272405789433618,
7.489878510668183
]
] |
[
[
5.180439115122346,
0,
0.8898451946830778
],
[
1.064218219182847,
6.6052948406164536,
0.5057403316768216
],
[
0,
0,
6.71039039
]
] |
[
30,
30,
28,
28,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.874394
| 2.2377
| 0.01977
| 15
| 15
|
[
"Ge",
"Ni",
"O",
"Zn"
] |
mp-1219753
|
mp-1219753
|
PrNdSb4
|
# generated using pymatgen
data_PrNdSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43125979
_cell_length_b 4.43125979
_cell_length_c 18.27429929
_cell_angle_alpha 89.79152849
_cell_angle_beta 89.79152849
_cell_angle_gamma 90.08437000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdSb4
_chemical_formula_sum 'Pr2 Nd2 Sb8'
_cell_volume 358.83015204
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.86413000 0.86413000 0.38933600 1
Pr Pr1 1 0.13587000 0.13587000 0.61066400 1
Nd Nd2 1 0.63875900 0.63875900 0.88948900 1
Nd Nd3 1 0.36124100 0.36124100 0.11051100 1
Sb Sb4 1 0.62166600 0.12834200 0.75064300 1
Sb Sb5 1 0.87165800 0.37833400 0.24935700 1
Sb Sb6 1 0.37833400 0.87165800 0.24935700 1
Sb Sb7 1 0.12834200 0.62166600 0.75064300 1
Sb Sb8 1 0.63311600 0.63311600 0.56315100 1
Sb Sb9 1 0.36688400 0.36688400 0.43684900 1
Sb Sb10 1 0.86636500 0.86636500 0.06370900 1
Sb Sb11 1 0.13363500 0.13363500 0.93629100 1
|
# generated using pymatgen
data_PrNdSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26213199
_cell_length_b 6.27135999
_cell_length_c 18.27429929
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29504120
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdSb4
_chemical_formula_sum 'Pr4 Nd4 Sb16'
_cell_volume 717.66030302
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.86413000 0.00000000 0.61066400 1.0
Pr Pr1 1 0.13587000 0.00000000 0.38933600 1.0
Pr Pr2 1 0.36413000 0.50000000 0.61066400 1.0
Pr Pr3 1 0.63587000 0.50000000 0.38933600 1.0
Nd Nd4 1 0.63875900 0.00000000 0.11051100 1.0
Nd Nd5 1 0.36124100 0.00000000 0.88948900 1.0
Nd Nd6 1 0.13875900 0.50000000 0.11051100 1.0
Nd Nd7 1 0.86124100 0.50000000 0.88948900 1.0
Sb Sb8 1 0.37500400 0.75333800 0.24935700 1.0
Sb Sb9 1 0.62499600 0.75333800 0.75064300 1.0
Sb Sb10 1 0.62499600 0.24666200 0.75064300 1.0
Sb Sb11 1 0.37500400 0.24666200 0.24935700 1.0
Sb Sb12 1 0.63311600 0.00000000 0.43684900 1.0
Sb Sb13 1 0.36688400 0.00000000 0.56315100 1.0
Sb Sb14 1 0.86636500 0.00000000 0.93629100 1.0
Sb Sb15 1 0.13363500 0.00000000 0.06370900 1.0
Sb Sb16 1 0.87500400 0.25333800 0.24935700 1.0
Sb Sb17 1 0.12499600 0.25333800 0.75064300 1.0
Sb Sb18 1 0.12499600 0.74666200 0.75064300 1.0
Sb Sb19 1 0.87500400 0.74666200 0.24935700 1.0
Sb Sb20 1 0.13311600 0.50000000 0.43684900 1.0
Sb Sb21 1 0.86688400 0.50000000 0.56315100 1.0
Sb Sb22 1 0.36636500 0.50000000 0.93629100 1.0
Sb Sb23 1 0.63363500 0.50000000 0.06370900 1.0
|
[
[
0.6077606169630045,
3.8291549488968557,
11.147714844539752
],
[
3.8300537282717304,
0.6020706177387843,
7.126584445460246
],
[
1.6049476391649091,
2.830485211718615,
2.015036619972264
],
[
2.8328667060698263,
1.6007403549170254,
16.259262670027734
],
[
1.6773301332980801,
0.5687123516731514,
4.560855110645913
],
[
0.5712038878880746,
1.6764832935275285,
13.713444179354084
],
[
2.7604842119366544,
3.8625132149624894,
13.713444179354084
],
[
3.8666104573466606,
2.754742273108113,
4.560855110645913
],
[
1.629915919761283,
2.80547980584609,
7.978816867727133
],
[
2.8078984254734523,
1.6257457607895502,
10.295482422272865
],
[
0.5978715318783164,
3.839058738038287,
17.098248028891227
],
[
3.8399428133564184,
0.5921668285973538,
1.1760512611087703
]
] |
[
[
4.431230457782505,
0,
0.016123166298857756
],
[
0.0065838874522305395,
4.43122556663564,
-0.01612316629885721
],
[
0,
0,
18.27429929
]
] |
[
59,
59,
60,
60,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.928932
| 0
| 0.001385
| 12
| 12
|
[
"Nd",
"Pr",
"Sb"
] |
mp-1221225
|
mp-1221225
|
Na3BrCl2
|
# generated using pymatgen
data_Na3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21416985
_cell_length_b 9.21416985
_cell_length_c 9.21416985
_cell_angle_alpha 154.07087393
_cell_angle_beta 154.07087393
_cell_angle_gamma 36.99659889
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BrCl2
_chemical_formula_sum 'Na3 Br1 Cl2'
_cell_volume 149.36036665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67018100 0.67018100 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Na Na2 1 0.32981900 0.32981900 0.00000000 1
Br Br3 1 0.50000000 0.50000000 0.00000000 1
Cl Cl4 1 0.83244600 0.83244600 0.00000000 1
Cl Cl5 1 0.16755400 0.16755400 0.00000000 1
|
# generated using pymatgen
data_Na3BrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13436800
_cell_length_b 4.13436800
_cell_length_c 17.47620401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3BrCl2
_chemical_formula_sum 'Na6 Br2 Cl4'
_cell_volume 298.72073372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.82981900 1.0
Na Na1 1 0.00000000 0.00000000 0.00000000 1.0
Na Na2 1 0.00000000 0.00000000 0.67018100 1.0
Na Na3 1 0.00000000 0.00000000 0.32981900 1.0
Na Na4 1 0.50000000 0.50000000 0.50000000 1.0
Na Na5 1 0.50000000 0.50000000 0.17018100 1.0
Br Br6 1 0.50000000 0.50000000 0.00000000 1.0
Br Br7 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl8 1 0.50000000 0.50000000 0.66755400 1.0
Cl Cl9 1 0.00000000 0.00000000 0.83244600 1.0
Cl Cl10 1 0.00000000 0.00000000 0.16755400 1.0
Cl Cl11 1 0.50000000 0.50000000 0.33244600 1.0
|
[
[
2.5570379689127645,
2.6963500935135283,
1.8929156130119975
],
[
0,
0,
0
],
[
1.2584058722477045,
1.3269661352568012,
5.466176779594099
],
[
1.9077219205802343,
2.011658114385164,
-0.927538728696951
],
[
3.1761509637986673,
3.349193501374945,
4.582176010808476
],
[
0.6392928773618013,
0.6741227273953838,
2.776916381797622
]
] |
[
[
4.02897886344074,
0,
-0.9275387287979465
],
[
-0.2135350222802714,
4.023316228770329,
-0.9275387285959554
],
[
0,
0,
9.21416985
]
] |
[
11,
11,
11,
35,
17,
17
] |
[
1,
1,
1
] | -2.012694
| 4.5403
| 0.008599
| 139
| 139
|
[
"Br",
"Cl",
"Na"
] |
mp-755287
|
mp-755287
|
Ca3CdO4
|
# generated using pymatgen
data_Ca3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89485234
_cell_length_b 5.89485234
_cell_length_c 3.42272800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.66215866
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3CdO4
_chemical_formula_sum 'Ca3 Cd1 O4'
_cell_volume 112.00246501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.25321900 0.74678100 0.00000000 1
O O5 1 0.74558900 0.74558900 0.50000000 1
O O6 1 0.25441100 0.25441100 0.50000000 1
O O7 1 0.74678100 0.25321900 0.00000000 1
|
# generated using pymatgen
data_Ca3CdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79074000
_cell_length_b 9.63758200
_cell_length_c 3.42272800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3CdO4
_chemical_formula_sum 'Ca6 Cd2 O8'
_cell_volume 224.00492984
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Ca Ca1 1 0.25000000 0.25000000 0.50000000 1.0
Ca Ca2 1 0.25000000 0.75000000 0.50000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca4 1 0.75000000 0.75000000 0.50000000 1.0
Ca Ca5 1 0.75000000 0.25000000 0.50000000 1.0
Cd Cd6 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.24678100 0.00000000 1.0
O O9 1 0.74558900 0.00000000 0.50000000 1.0
O O10 1 0.25441100 0.00000000 0.50000000 1.0
O O11 1 0.50000000 0.75321900 0.00000000 1.0
O O12 1 0.00000000 0.74678100 0.00000000 1.0
O O13 1 0.24558900 0.50000000 0.50000000 1.0
O O14 1 0.75441100 0.50000000 0.50000000 1.0
O O15 1 0.00000000 0.25321900 0.00000000 1.0
|
[
[
3.422728,
2.7755705216801063,
1.95569570924905
],
[
1.7113639999999999,
2.7755705216801063,
4.90312187924905
],
[
1.711364,
0,
2.94742617
],
[
0,
0,
0
],
[
3.4227279999999998,
4.145486659501583,
0.011477684262349163
],
[
1.7113639999999999,
4.1388696993778975,
2.916290416326579
],
[
1.711364,
1.4122713439823151,
0.99510100217152
],
[
3.422728,
1.4056543838586295,
3.8999137342357506
]
] |
[
[
3.422728,
0,
2.0958164447760112e-16
],
[
-3.3990935551832915e-16,
5.551141043360213,
-1.9834609215019006
],
[
0,
0,
5.89485234
]
] |
[
20,
20,
20,
48,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.835872
| 2.5352
| 0
| 65
| 65
|
[
"Ca",
"Cd",
"O"
] |
mp-27055
|
mp-27055
|
LiVPO5
|
# generated using pymatgen
data_LiVPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32735233
_cell_length_b 6.32735233
_cell_length_c 4.59008400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.53468597
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVPO5
_chemical_formula_sum 'Li2 V2 P2 O10'
_cell_volume 183.69987392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98401700 0.51598300 0.98147100 1
Li Li1 1 0.48401700 0.01598300 0.01852900 1
V V2 1 0.74846300 0.75153700 0.42067800 1
V V3 1 0.24846300 0.25153700 0.57932200 1
P P4 1 0.74737900 0.25262100 0.50000000 1
P P5 1 0.24737900 0.75262100 0.50000000 1
O O6 1 0.55082200 0.24847600 0.70285800 1
O O7 1 0.74171800 0.05462300 0.30051500 1
O O8 1 0.75670000 0.74330000 0.77422200 1
O O9 1 0.75152400 0.44917800 0.29714200 1
O O10 1 0.94537700 0.25828200 0.69948500 1
O O11 1 0.05082200 0.74847600 0.29714200 1
O O12 1 0.24171800 0.55462300 0.69948500 1
O O13 1 0.25152400 0.94917800 0.70285800 1
O O14 1 0.25670000 0.24330000 0.22577800 1
O O15 1 0.44537700 0.75828200 0.30051500 1
|
# generated using pymatgen
data_LiVPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82758800
_cell_length_b 9.06726200
_cell_length_c 4.59008400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVPO5
_chemical_formula_sum 'Li4 V4 P4 O20'
_cell_volume 367.39974773
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23401700 0.01852900 1.0
Li Li1 1 0.25000000 0.23401700 0.98147100 1.0
Li Li2 1 0.25000000 0.73401700 0.01852900 1.0
Li Li3 1 0.75000000 0.73401700 0.98147100 1.0
V V4 1 0.75000000 0.99846300 0.57932200 1.0
V V5 1 0.25000000 0.99846300 0.42067800 1.0
V V6 1 0.25000000 0.49846300 0.57932200 1.0
V V7 1 0.75000000 0.49846300 0.42067800 1.0
P P8 1 0.50000000 0.24737900 0.50000000 1.0
P P9 1 0.50000000 0.74737900 0.50000000 1.0
P P10 1 0.00000000 0.74737900 0.50000000 1.0
P P11 1 0.00000000 0.24737900 0.50000000 1.0
O O12 1 0.39964900 0.15117300 0.29714200 1.0
O O13 1 0.39817050 0.34354750 0.69948500 1.0
O O14 1 0.75000000 0.00670000 0.22577800 1.0
O O15 1 0.60035100 0.15117300 0.70285800 1.0
O O16 1 0.60182950 0.34354750 0.30051500 1.0
O O17 1 0.39964900 0.65117300 0.70285800 1.0
O O18 1 0.39817050 0.84354750 0.30051500 1.0
O O19 1 0.60035100 0.65117300 0.29714200 1.0
O O20 1 0.25000000 0.00670000 0.77422200 1.0
O O21 1 0.60182950 0.84354750 0.69948500 1.0
O O22 1 0.89964900 0.65117300 0.29714200 1.0
O O23 1 0.89817050 0.84354750 0.69948500 1.0
O O24 1 0.25000000 0.50670000 0.22577800 1.0
O O25 1 0.10035100 0.65117300 0.70285800 1.0
O O26 1 0.10182950 0.84354750 0.30051500 1.0
O O27 1 0.89964900 0.15117300 0.70285800 1.0
O O28 1 0.89817050 0.34354750 0.30051500 1.0
O O29 1 0.10035100 0.15117300 0.29714200 1.0
O O30 1 0.75000000 0.50670000 0.77422200 1.0
O O31 1 0.10182950 0.34354750 0.69948500 1.0
|
[
[
0.08504966643599988,
3.2636351339195997,
6.138783823964318
],
[
4.505034333564,
0.10109379639530172,
3.059837614936988
],
[
2.6591366430479995,
4.753533658357998,
4.608433713125126
],
[
1.930947356952,
1.590992320833699,
1.5294875040977953
],
[
2.295042,
1.5978487104534513,
4.686121124627527
],
[
2.2950419999999996,
4.760390047977751,
1.437715003654857
],
[
1.363906739928,
1.5716312427653754,
3.44313814403473
],
[
3.2106949067400006,
0.34549499095917946,
4.683854706732751
],
[
1.036339985352,
4.7014339523636215,
4.66194795556203
],
[
3.226177260072,
2.841087985812979,
4.679039468123137
],
[
1.37938909326,
1.6336550034769017,
5.937964918701344
],
[
3.2261772600719993,
4.734172580289673,
0.19473202306206036
],
[
1.3793890932599997,
3.5080363284834783,
1.43544858576008
],
[
1.3639067399280003,
6.003629323337277,
1.4306333471504669
],
[
3.5537440146479997,
1.5388926148393236,
1.583001746534699
],
[
3.2106949067399997,
4.7961963410012,
2.6895587977286746
]
] |
[
[
4.590084,
0,
2.8106158392087396e-16
],
[
-3.872996126170321e-16,
6.325082675048597,
-0.16945991194533938
],
[
0,
0,
6.32735233
]
] |
[
3,
3,
23,
23,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.628618
| 2.3513
| 0.037949
| 39
| 39
|
[
"Li",
"O",
"P",
"V"
] |
mvc-5634
|
mvc-5634
|
Ca2CuIrO6
|
# generated using pymatgen
data_Ca2CuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63420700
_cell_length_b 5.42089700
_cell_length_c 9.40085613
_cell_angle_alpha 54.93416817
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CuIrO6
_chemical_formula_sum 'Ca4 Cu2 Ir2 O12'
_cell_volume 235.00984261
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56046700 0.73517700 0.75002000 1
Ca Ca1 1 0.06046700 0.26482300 0.74998000 1
Ca Ca2 1 0.93953300 0.73517700 0.25002000 1
Ca Ca3 1 0.43953300 0.26482300 0.24998000 1
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.00000000 1
Ir Ir6 1 0.00000000 0.50000000 0.00000000 1
Ir Ir7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.03409900 0.15717100 0.24271800 1
O O9 1 0.30832800 0.74185900 0.55071900 1
O O10 1 0.29046200 0.36679200 0.94696600 1
O O11 1 0.79046200 0.63320800 0.55303400 1
O O12 1 0.80832800 0.25814100 0.94928100 1
O O13 1 0.53409900 0.84282900 0.25728200 1
O O14 1 0.46590100 0.15717100 0.74271800 1
O O15 1 0.19167200 0.74185900 0.05071900 1
O O16 1 0.20953800 0.36679200 0.44696600 1
O O17 1 0.69167200 0.25814100 0.44928100 1
O O18 1 0.70953800 0.63320800 0.05303400 1
O O19 1 0.96590100 0.84282900 0.75728200 1
|
# generated using pymatgen
data_Ca2CuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42089700
_cell_length_b 5.63420700
_cell_length_c 9.40085613
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.06583183
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CuIrO6
_chemical_formula_sum 'Ca4 Cu2 Ir2 O12'
_cell_volume 235.00984253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26482300 0.43953300 0.75002000 1.0
Ca Ca1 1 0.73517700 0.93953300 0.74998000 1.0
Ca Ca2 1 0.26482300 0.06046700 0.25002000 1.0
Ca Ca3 1 0.73517700 0.56046700 0.24998000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir6 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.84282900 0.96590100 0.24271800 1.0
O O9 1 0.25814100 0.69167200 0.55071900 1.0
O O10 1 0.63320800 0.70953800 0.94696600 1.0
O O11 1 0.36679200 0.20953800 0.55303400 1.0
O O12 1 0.74185900 0.19167200 0.94928100 1.0
O O13 1 0.15717100 0.46590100 0.25728200 1.0
O O14 1 0.84282900 0.53409900 0.74271800 1.0
O O15 1 0.25814100 0.80832800 0.05071900 1.0
O O16 1 0.63320800 0.79046200 0.44696600 1.0
O O17 1 0.74185900 0.30832800 0.44928100 1.0
O O18 1 0.36679200 0.29046200 0.05303400 1.0
O O19 1 0.15717100 0.03409900 0.75728200 1.0
|
[
[
2.63019412737287,
3.157787094669,
1.9303021153500022
],
[
0.08024526876196747,
0.34068359466900006,
1.924000834600125
],
[
5.340633523507709,
5.293523405330999,
5.78460506530013
],
[
2.790684664896806,
2.476419905331,
5.778303784550252
],
[
2.7104393961348388,
0,
3.854302949950127
],
[
5.4208787922696775,
2.8171035,
0.014050058001491493
],
[
2.7104393961348388,
2.3082921549255363e-33,
7.701580870899508
],
[
-1.7249783920709028e-16,
2.8171035,
3.8472779209493813
],
[
2.1677497993619292,
0.192120824493,
5.832567100708937
],
[
1.5860298752846778,
1.7371837758960003,
3.4611284810740788
],
[
1.7008440881049494,
1.636523033634,
0.412481392617692
],
[
1.0095953080298892,
4.453626533634,
3.441821557332436
],
[
1.124409520850162,
4.554287275896,
0.3931744688760478
],
[
0.5426895967729098,
3.009224324493,
5.716291691139952
],
[
4.878189195496768,
2.624982675507,
1.9923142087603016
],
[
4.296469271419516,
1.079919724104,
7.315431431024206
],
[
4.411283484239788,
1.1805804663660002,
4.266784342567818
],
[
3.8348489169849995,
3.8970232241039997,
4.247477418826176
],
[
3.7200347041647275,
3.997683966366,
7.296124507282563
],
[
3.2531289929077483,
5.442086175507,
1.876038799191317
]
] |
[
[
5.4208787922696775,
0,
0.014050058001491322
],
[
-3.4499567841418056e-16,
5.634207,
3.4499567841418056e-16
],
[
0,
0,
7.6945558418987625
]
] |
[
20,
20,
20,
20,
29,
29,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.019187
| 0
| 0
| 14
| 14
|
[
"Ca",
"Cu",
"Ir",
"O"
] |
mp-19308
|
mp-19308
|
Li2NiO2
|
# generated using pymatgen
data_Li2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12765100
_cell_length_b 3.12765056
_cell_length_c 10.17274700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999408
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NiO2
_chemical_formula_sum 'Li4 Ni2 O4'
_cell_volume 86.17978620
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666500 0.33333200 0.17915600 1
Li Li1 1 0.33333400 0.66666700 0.82084400 1
Li Li2 1 0.33333400 0.66666700 0.32084500 1
Li Li3 1 0.66666500 0.33333200 0.67915600 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.33333400 0.66666700 0.61696900 1
O O7 1 0.66666500 0.33333200 0.88303100 1
O O8 1 0.33333400 0.66666700 0.11696900 1
O O9 1 0.66666500 0.33333200 0.38303100 1
|
# generated using pymatgen
data_Li2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12765081
_cell_length_b 3.12765081
_cell_length_c 5.08637350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NiO2
_chemical_formula_sum 'Li2 Ni1 O2'
_cell_volume 43.08989137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.35831200 1.0
Li Li1 1 0.66666667 0.33333333 0.64168800 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.66666667 0.33333333 0.23393800 1.0
O O4 1 0.33333333 0.66666667 0.76606200 1.0
|
[
[
2.933333072320003e-7,
1.805749965904152,
8.350238338468
],
[
1.5638256765989609,
0.9028749829520759,
1.8225086615320003
],
[
1.5638256765989609,
0.9028749829520759,
6.908871988785
],
[
2.933333072320003e-7,
1.805749965904152,
3.2638648384680002
],
[
0,
0,
5.0863735
],
[
0,
0,
0
],
[
1.5638256765989609,
0.9028749829520759,
3.8964774561569993
],
[
2.933333072320003e-7,
1.805749965904152,
1.189896043842999
],
[
1.5638256765989609,
0.9028749829520759,
8.982850956157
],
[
2.933333072320003e-7,
1.805749965904152,
6.276269543842999
]
] |
[
[
3.127651059864615,
0,
8.859914368966452e-16
],
[
-1.5638250899323471,
2.7086249488562277,
1.9151336235777135e-16
],
[
0,
0,
10.172747
]
] |
[
3,
3,
3,
3,
28,
28,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.72163
| 0
| 0.002563
| 164
| 164
|
[
"Li",
"Ni",
"O"
] |
mp-867223
|
mp-867223
|
LiGa2Ni
|
# generated using pymatgen
data_LiGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19305977
_cell_length_b 4.19305977
_cell_length_c 4.19305977
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGa2Ni
_chemical_formula_sum 'Li1 Ga2 Ni1'
_cell_volume 52.12885222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.75000000 0.75000000 0.75000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92988199
_cell_length_b 5.92988199
_cell_length_c 5.92988199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGa2Ni
_chemical_formula_sum 'Li4 Ga8 Ni4'
_cell_volume 208.51540830
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga5 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga6 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga7 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga9 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga10 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga11 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.4208641869376892,
1.7118094829152997,
4.19305977
],
[
3.6312962804065347,
2.567714224372948,
6.2895896549999994
],
[
1.210432093468845,
0.8559047414576498,
2.0965298850000007
],
[
0,
0,
0
]
] |
[
[
3.6312962804065347,
0,
2.0965298850000003
],
[
1.2104320934688448,
3.423618965830596,
2.096529885
],
[
0,
0,
4.193059769999999
]
] |
[
3,
31,
31,
28
] |
[
1,
1,
1
] | -0.381649
| 0
| 0
| 225
| 225
|
[
"Li",
"Ga",
"Ni"
] |
mp-1188310
|
mp-1188310
|
Tm5Ge3
|
# generated using pymatgen
data_Tm5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37751268
_cell_length_b 8.37751268
_cell_length_c 6.28353800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000539
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Ge3
_chemical_formula_sum 'Tm10 Ge6'
_cell_volume 381.91352782
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Tm Tm1 1 0.33333300 0.66666700 0.00000000 1
Tm Tm2 1 0.33333300 0.66666700 0.50000000 1
Tm Tm3 1 0.66666700 0.33333300 0.50000000 1
Tm Tm4 1 0.75974000 0.75974000 0.75000000 1
Tm Tm5 1 0.24026000 0.00000000 0.75000000 1
Tm Tm6 1 0.00000000 0.24026000 0.75000000 1
Tm Tm7 1 0.24026000 0.24026000 0.25000000 1
Tm Tm8 1 0.75974000 0.00000000 0.25000000 1
Tm Tm9 1 0.00000000 0.75974000 0.25000000 1
Ge Ge10 1 0.39469700 0.39469700 0.75000000 1
Ge Ge11 1 0.60530300 0.00000000 0.75000000 1
Ge Ge12 1 0.00000000 0.60530300 0.75000000 1
Ge Ge13 1 0.60530300 0.60530300 0.25000000 1
Ge Ge14 1 0.39469700 0.00000000 0.25000000 1
Ge Ge15 1 0.00000000 0.39469700 0.25000000 1
|
# generated using pymatgen
data_Tm5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37751268
_cell_length_b 8.37751268
_cell_length_c 6.28353800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Ge3
_chemical_formula_sum 'Tm10 Ge6'
_cell_volume 381.91354837
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Tm Tm1 1 0.33333333 0.66666667 0.00000000 1.0
Tm Tm2 1 0.33333333 0.66666667 0.50000000 1.0
Tm Tm3 1 0.66666667 0.33333333 0.50000000 1.0
Tm Tm4 1 0.75974000 0.75974000 0.75000000 1.0
Tm Tm5 1 0.24026000 0.00000000 0.75000000 1.0
Tm Tm6 1 0.00000000 0.24026000 0.75000000 1.0
Tm Tm7 1 0.24026000 0.24026000 0.25000000 1.0
Tm Tm8 1 0.75974000 0.00000000 0.25000000 1.0
Tm Tm9 1 0.00000000 0.75974000 0.25000000 1.0
Ge Ge10 1 0.39469700 0.39469700 0.75000000 1.0
Ge Ge11 1 0.60530300 0.00000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.60530300 0.75000000 1.0
Ge Ge13 1 0.60530300 0.60530300 0.25000000 1.0
Ge Ge14 1 0.39469700 0.00000000 0.25000000 1.0
Ge Ge15 1 0.00000000 0.39469700 0.25000000 1.0
|
[
[
6.283538000000001,
2.418379469118771,
4.188756567504816
],
[
6.283538000000002,
4.836758938237542,
4.550096298397426e-7
],
[
3.141769000000002,
4.836758938237542,
4.550096293956534e-7
],
[
3.141769000000001,
2.418379469118771,
4.188756567504815
],
[
1.5708845000000007,
1.7431195537514288,
-1.0063904342674794
],
[
1.5708845000000022,
5.512018853604886,
3.182366260285124
],
[
1.5708845,
1.2730298525734389e-17,
2.0127811964968
],
[
4.712653500000002,
5.512018853604886,
-3.182365223218076
],
[
4.712653500000001,
1.7431195537514288,
1.0063907622293213
],
[
4.712653500000003,
7.255138407356313,
2.175975826017644
],
[
1.5708845000000025,
4.391557043387998,
-2.535466365742979
],
[
1.5708845000000018,
2.863581363968315,
1.653289830515384
],
[
1.5708845000000036,
7.255138407356313,
0.8821779002564845
],
[
4.712653500000001,
2.863581363968315,
-1.6532892917425759
],
[
4.712653500000002,
4.391557043387999,
2.5354671919990612
],
[
4.712653500000003,
7.255138407356313,
-0.8821765352275959
]
] |
[
[
6.283538,
0,
3.8475573495103806e-16
],
[
2.77767958127871e-15,
7.255138407356313,
-4.188755657485556
],
[
0,
0,
8.37751268
]
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.801886
| 0
| 0
| 193
| 193
|
[
"Ge",
"Tm"
] |
mp-632759
|
mp-632759
|
CuH4(OF)2
|
# generated using pymatgen
data_CuH4(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00769232
_cell_length_b 5.00769232
_cell_length_c 3.37746623
_cell_angle_alpha 75.97253016
_cell_angle_beta 75.97253016
_cell_angle_gamma 94.21635718
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH4(OF)2
_chemical_formula_sum 'Cu1 H4 O2 F2'
_cell_volume 78.92948342
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.55141600 0.22893100 0.20275000 1
H H2 1 0.22893100 0.55141600 0.20275000 1
H H3 1 0.44858400 0.77106900 0.79725000 1
H H4 1 0.77106900 0.44858400 0.79725000 1
O O5 1 0.73956900 0.26043100 0.00000000 1
O O6 1 0.26043100 0.73956900 0.00000000 1
F F7 1 0.76670200 0.76670200 0.54486100 1
F F8 1 0.23329800 0.23329800 0.45513900 1
|
# generated using pymatgen
data_CuH4(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81663400
_cell_length_b 7.33767200
_cell_length_c 3.37746623
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.86264185
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH4(OF)2
_chemical_formula_sum 'Cu2 H8 O4 F4'
_cell_volume 157.85896669
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1.0
H H2 1 0.60982650 0.83875750 0.20275000 1.0
H H3 1 0.60982650 0.16124250 0.20275000 1.0
H H4 1 0.39017350 0.16124250 0.79725000 1.0
H H5 1 0.39017350 0.83875750 0.79725000 1.0
H H6 1 0.10982650 0.33875750 0.20275000 1.0
H H7 1 0.10982650 0.66124250 0.20275000 1.0
H H8 1 0.89017350 0.66124250 0.79725000 1.0
H H9 1 0.89017350 0.33875750 0.79725000 1.0
O O10 1 0.50000000 0.76043100 0.00000000 1.0
O O11 1 0.50000000 0.23956900 0.00000000 1.0
O O12 1 0.00000000 0.26043100 0.00000000 1.0
O O13 1 0.00000000 0.73956900 0.00000000 1.0
F F14 1 0.23329800 0.00000000 0.54486100 1.0
F F15 1 0.76670200 0.00000000 0.45513900 1.0
F F16 1 0.73329800 0.50000000 0.54486100 1.0
F F17 1 0.26670200 0.50000000 0.45513900 1.0
|
[
[
0,
0,
0
],
[
2.3049123475693936,
1.1011920355861662,
2.024361818551683
],
[
1.8717848414469707,
2.6523926750627105,
0.2907235907681928
],
[
-0.37125691338706585,
3.7089561557298465,
1.7964962406916507
],
[
0.06187059273535689,
2.157755516253302,
3.5301344684751412
],
[
2.9269657480743048,
1.2527117036126205,
2.7889943529264762
],
[
-0.9933103138919765,
3.5574364877033924,
1.0318637063168579
],
[
0.4616237617013961,
3.6879502385783693,
3.184521851958922
],
[
1.4720316724809313,
1.1221979527376431,
0.6363362072844122
]
] |
[
[
3.2767489303834623,
0,
-0.8186541284457366
],
[
-1.3430934962011343,
4.810148191316013,
-0.36818013231093
],
[
0,
0,
5.00769232
]
] |
[
29,
1,
1,
1,
1,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.465658
| 0.2823
| 0.019608
| 12
| 12
|
[
"Cu",
"F",
"H",
"O"
] |
mp-754998
|
mp-754998
|
Ce2SeO2
|
# generated using pymatgen
data_Ce2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84241906
_cell_length_b 6.84241906
_cell_length_c 6.84241906
_cell_angle_alpha 146.46364920
_cell_angle_beta 146.46364920
_cell_angle_gamma 48.15859897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SeO2
_chemical_formula_sum 'Ce2 Se1 O2'
_cell_volume 97.37393549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34979100 0.34979100 0.00000000 1
Ce Ce1 1 0.65020900 0.65020900 0.00000000 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Ce2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94807600
_cell_length_b 3.94807600
_cell_length_c 12.49400601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SeO2
_chemical_formula_sum 'Ce4 Se2 O4'
_cell_volume 194.74787133
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65020900 1.0
Ce Ce1 1 0.50000000 0.50000000 0.84979100 1.0
Ce Ce2 1 0.50000000 0.50000000 0.15020900 1.0
Ce Ce3 1 0.00000000 0.00000000 0.34979100 1.0
Se Se4 1 0.00000000 0.00000000 0.00000000 1.0
Se Se5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.00000000 0.50000000 0.25000000 1.0
O O9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
1.202232781928785,
1.3168203210268523,
3.9899953310888803
],
[
2.2347704054853708,
2.447771452423157,
0.574383757202184
],
[
0,
0,
0
],
[
2.7493524867359582,
0.9411479433625022,
2.28218954410476
],
[
0.6876507006781971,
2.8234438300875064,
2.2821895441863034
]
] |
[
[
3.780203379764839,
0,
-1.1390199859360124
],
[
-0.3432001923506835,
3.7645917734500087,
-1.1390199857729246
],
[
0,
0,
6.84241906
]
] |
[
58,
58,
34,
8,
8
] |
[
1,
1,
1
] | -3.313438
| 0
| 0.043088
| 139
| 139
|
[
"Ce",
"O",
"Se"
] |
mp-1222683
|
mp-1222683
|
LaYAl4
|
# generated using pymatgen
data_LaYAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67281082
_cell_length_b 5.67281082
_cell_length_c 5.67281082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYAl4
_chemical_formula_sum 'La1 Y1 Al4'
_cell_volume 129.08622622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.75000000 0.75000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.37501100 0.37501100 0.37501100 1
Al Al3 1 0.37501100 0.87496800 0.37501100 1
Al Al4 1 0.87496800 0.37501100 0.37501100 1
Al Al5 1 0.37501100 0.37501100 0.87496800 1
|
# generated using pymatgen
data_LaYAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02256600
_cell_length_b 8.02256600
_cell_length_c 8.02256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYAl4
_chemical_formula_sum 'La4 Y4 Al16'
_cell_volume 516.34490457
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.75000000 0.25000000 1.0
La La1 1 0.75000000 0.25000000 0.75000000 1.0
La La2 1 0.25000000 0.75000000 0.75000000 1.0
La La3 1 0.25000000 0.25000000 0.25000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Al Al8 1 0.87501100 0.12498900 0.37501100 1.0
Al Al9 1 0.62498900 0.12498900 0.12498900 1.0
Al Al10 1 0.62498900 0.87501100 0.87501100 1.0
Al Al11 1 0.87501100 0.87501100 0.62498900 1.0
Al Al12 1 0.87501100 0.62498900 0.87501100 1.0
Al Al13 1 0.62498900 0.62498900 0.62498900 1.0
Al Al14 1 0.62498900 0.37501100 0.37501100 1.0
Al Al15 1 0.87501100 0.37501100 0.12498900 1.0
Al Al16 1 0.37501100 0.12498900 0.87501100 1.0
Al Al17 1 0.12498900 0.12498900 0.62498900 1.0
Al Al18 1 0.12498900 0.87501100 0.37501100 1.0
Al Al19 1 0.37501100 0.87501100 0.12498900 1.0
Al Al20 1 0.37501100 0.62498900 0.37501100 1.0
Al Al21 1 0.12498900 0.62498900 0.12498900 1.0
Al Al22 1 0.12498900 0.37501100 0.87501100 1.0
Al Al23 1 0.37501100 0.37501100 0.62498900 1.0
|
[
[
1.6375994269944107,
1.1579576596949526,
2.8364054100000007
],
[
0,
0,
0
],
[
1.6377435357439858,
2.894843199100354,
5.67281082
],
[
4.09393142590952,
2.8948431991003543,
7.090891559567369
],
[
4.09393142590952,
2.894843199100354,
4.254730080432631
],
[
3.275202129187675,
0.5791270484279176,
5.67281082
]
] |
[
[
4.912798280983232,
0,
2.8364054100000002
],
[
1.6375994269944105,
4.6318306387798085,
2.83640541
],
[
0,
0,
5.672810819999999
]
] |
[
57,
39,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.493546
| 0
| 0.02264
| 216
| 216
|
[
"Al",
"La",
"Y"
] |
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