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
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|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1188413
|
mp-1188413
|
Zr3Rh
|
# generated using pymatgen
data_Zr3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13316288
_cell_length_b 8.13316288
_cell_length_c 8.13316288
_cell_angle_alpha 97.17847498
_cell_angle_beta 97.17847498
_cell_angle_gamma 138.59722079
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Rh
_chemical_formula_sum 'Zr12 Rh4'
_cell_volume 332.82998577
_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 0.67100600 0.86340100 0.00000000 1
Zr Zr1 1 0.86340100 0.67100600 0.00000000 1
Zr Zr2 1 0.13659900 0.13659900 0.80760500 1
Zr Zr3 1 0.32899400 0.32899400 0.19239500 1
Zr Zr4 1 0.00000000 0.35485900 0.35485900 1
Zr Zr5 1 0.00000000 0.64514100 0.64514100 1
Zr Zr6 1 0.64514100 0.00000000 0.64514100 1
Zr Zr7 1 0.35485900 0.00000000 0.35485900 1
Zr Zr8 1 0.04415000 0.45351800 0.00000000 1
Zr Zr9 1 0.45351800 0.04415000 0.00000000 1
Zr Zr10 1 0.54648200 0.54648200 0.59063200 1
Zr Zr11 1 0.95585000 0.95585000 0.40936800 1
Rh Rh12 1 0.50000000 0.79246300 0.29246300 1
Rh Rh13 1 0.50000000 0.20753700 0.70753700 1
Rh Rh14 1 0.20753700 0.50000000 0.70753700 1
Rh Rh15 1 0.79246300 0.50000000 0.29246300 1
|
# generated using pymatgen
data_Zr3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75940599
_cell_length_b 10.75940599
_cell_length_c 5.75010600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Rh
_chemical_formula_sum 'Zr24 Rh8'
_cell_volume 665.65997061
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.09619750 0.90380250 0.23279650 1.0
Zr Zr1 1 0.40380250 0.59619750 0.73279650 1.0
Zr Zr2 1 0.40380250 0.40380250 0.26720350 1.0
Zr Zr3 1 0.09619750 0.09619750 0.76720350 1.0
Zr Zr4 1 0.35485900 0.00000000 0.00000000 1.0
Zr Zr5 1 0.64514100 0.00000000 0.00000000 1.0
Zr Zr6 1 0.50000000 0.14514100 0.50000000 1.0
Zr Zr7 1 0.50000000 0.85485900 0.50000000 1.0
Zr Zr8 1 0.20468400 0.79531600 0.75116600 1.0
Zr Zr9 1 0.29531600 0.70468400 0.25116600 1.0
Zr Zr10 1 0.29531600 0.29531600 0.74883400 1.0
Zr Zr11 1 0.20468400 0.20468400 0.24883400 1.0
Zr Zr12 1 0.59619750 0.40380250 0.73279650 1.0
Zr Zr13 1 0.90380250 0.09619750 0.23279650 1.0
Zr Zr14 1 0.90380250 0.90380250 0.76720350 1.0
Zr Zr15 1 0.59619750 0.59619750 0.26720350 1.0
Zr Zr16 1 0.85485900 0.50000000 0.50000000 1.0
Zr Zr17 1 0.14514100 0.50000000 0.50000000 1.0
Zr Zr18 1 0.00000000 0.64514100 0.00000000 1.0
Zr Zr19 1 0.00000000 0.35485900 0.00000000 1.0
Zr Zr20 1 0.70468400 0.29531600 0.25116600 1.0
Zr Zr21 1 0.79531600 0.20468400 0.75116600 1.0
Zr Zr22 1 0.79531600 0.79531600 0.24883400 1.0
Zr Zr23 1 0.70468400 0.70468400 0.74883400 1.0
Rh Rh24 1 0.29246300 0.00000000 0.50000000 1.0
Rh Rh25 1 0.70753700 0.00000000 0.50000000 1.0
Rh Rh26 1 0.50000000 0.20753700 0.00000000 1.0
Rh Rh27 1 0.50000000 0.79246300 0.00000000 1.0
Rh Rh28 1 0.79246300 0.50000000 0.00000000 1.0
Rh Rh29 1 0.20753700 0.50000000 0.00000000 1.0
Rh Rh30 1 0.00000000 0.70753700 0.50000000 1.0
Rh Rh31 1 0.00000000 0.29246300 0.50000000 1.0
|
[
[
4.644107089505529,
2.979107504943047e-16,
8.323373560153936
],
[
3.609242659784674,
2.9445336945770267e-16,
2.92869906006585
],
[
3.941604676817515,
6.1442983643450475,
1.4895175403997951
],
[
1.2521781602815607,
1.4637505758485467,
0.4731934037968674
],
[
6.333220239257886,
2.699784638868158,
7.64033687430133
],
[
7.113912347131393,
4.908264301325435,
5.574446690115119
],
[
3.6437937211039895,
4.908264301325435,
6.624012737086988
],
[
4.424485830014854,
2.699784638868158,
4.55812255329279
],
[
2.4394066708497775,
2.266368282661193e-16,
5.725548838084723
],
[
2.9269028773555976,
7.608048940193593,
4.435522179501666
],
[
6.729838035671823,
4.493557161644423,
2.5431804100345534
],
[
4.040411518360489,
3.1144917785491715,
9.660019153138613
],
[
3.475984264739791,
2.225072817195839,
7.06807500753221
],
[
4.592295286379053,
5.382976122997754,
4.114060282847569
],
[
6.1654107816333505,
5.382976122997754,
8.084399144270275
],
[
1.9028687694854933,
2.225072817195839,
3.0977361461095034
]
] |
[
[
5.378853035270436,
0,
2.0326482740366707
],
[
2.6894265158484076,
7.608048940193593,
1.0163241363431068
],
[
0,
0,
8.13316288
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.416922
| 0
| 0
| 121
| 121
|
[
"Rh",
"Zr"
] |
mp-1188663
|
mp-1188663
|
Pd5Pb3
|
# generated using pymatgen
data_Pd5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36513974
_cell_length_b 7.36513974
_cell_length_c 7.45986698
_cell_angle_alpha 63.99181866
_cell_angle_beta 63.99181866
_cell_angle_gamma 64.21409134
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd5Pb3
_chemical_formula_sum 'Pd10 Pb6'
_cell_volume 311.74568956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.37626200 0.96267500 0.65627500 1
Pd Pd1 1 0.03732500 0.62373800 0.34372500 1
Pd Pd2 1 0.79274300 0.04491000 0.41196000 1
Pd Pd3 1 0.95509000 0.20725700 0.58804000 1
Pd Pd4 1 0.44960100 0.71597500 0.08511400 1
Pd Pd5 1 0.28402500 0.55039900 0.91488600 1
Pd Pd6 1 0.62463000 0.88359900 0.24138300 1
Pd Pd7 1 0.11640100 0.37537000 0.75861700 1
Pd Pd8 1 0.20449900 0.13178200 0.16754700 1
Pd Pd9 1 0.86821800 0.79550100 0.83245300 1
Pb Pb10 1 0.41076700 0.29654900 0.28978500 1
Pb Pb11 1 0.70345100 0.58923300 0.71021500 1
Pb Pb12 1 0.01121800 0.98878200 0.00000000 1
Pb Pb13 1 0.24097800 0.75902200 0.50000000 1
Pb Pb14 1 0.83606200 0.46527100 0.20704400 1
Pb Pb15 1 0.53472900 0.16393800 0.79295600 1
|
# generated using pymatgen
data_Pd5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47737999
_cell_length_b 7.82918400
_cell_length_c 7.45986698
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.17638226
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd5Pb3
_chemical_formula_sum 'Pd20 Pb12'
_cell_volume 623.49137826
_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
Pd Pd0 1 0.16946850 0.79320650 0.34372500 1.0
Pd Pd1 1 0.83053150 0.79320650 0.65627500 1.0
Pd Pd2 1 0.91882650 0.12608350 0.58804000 1.0
Pd Pd3 1 0.08117350 0.12608350 0.41196000 1.0
Pd Pd4 1 0.08278800 0.63318700 0.91488600 1.0
Pd Pd5 1 0.91721200 0.63318700 0.08511400 1.0
Pd Pd6 1 0.25411450 0.62948450 0.75861700 1.0
Pd Pd7 1 0.74588550 0.62948450 0.24138300 1.0
Pd Pd8 1 0.66814050 0.46364150 0.83245300 1.0
Pd Pd9 1 0.33185950 0.46364150 0.16754700 1.0
Pd Pd10 1 0.66946850 0.29320650 0.34372500 1.0
Pd Pd11 1 0.33053150 0.29320650 0.65627500 1.0
Pd Pd12 1 0.41882650 0.62608350 0.58804000 1.0
Pd Pd13 1 0.58117350 0.62608350 0.41196000 1.0
Pd Pd14 1 0.58278800 0.13318700 0.91488600 1.0
Pd Pd15 1 0.41721200 0.13318700 0.08511400 1.0
Pd Pd16 1 0.75411450 0.12948450 0.75861700 1.0
Pd Pd17 1 0.24588550 0.12948450 0.24138300 1.0
Pd Pd18 1 0.16814050 0.96364150 0.83245300 1.0
Pd Pd19 1 0.83185950 0.96364150 0.16754700 1.0
Pb Pb20 1 0.85365800 0.44289100 0.71021500 1.0
Pb Pb21 1 0.14634200 0.44289100 0.28978500 1.0
Pb Pb22 1 0.00000000 0.98878200 0.00000000 1.0
Pb Pb23 1 0.00000000 0.75902200 0.50000000 1.0
Pb Pb24 1 0.15066650 0.31460450 0.79295600 1.0
Pb Pb25 1 0.84933350 0.31460450 0.20704400 1.0
Pb Pb26 1 0.35365800 0.94289100 0.71021500 1.0
Pb Pb27 1 0.64634200 0.94289100 0.28978500 1.0
Pb Pb28 1 0.50000000 0.48878200 0.00000000 1.0
Pb Pb29 1 0.50000000 0.25902200 0.50000000 1.0
Pb Pb30 1 0.65066650 0.81460450 0.79295600 1.0
Pb Pb31 1 0.34933350 0.81460450 0.20704400 1.0
|
[
[
1.4877821913574507,
3.937863427941903,
4.699118428748241
],
[
4.405503433733803,
6.077684341011725,
9.219968477484933
],
[
6.734278931528346,
1.308481703030687,
8.140627630717876
],
[
5.336723366523422,
0.2835316215283835,
5.778459275515299
],
[
2.9748758896797094,
3.4748501660565734,
9.519791925727876
],
[
4.400228130443353,
4.520185988060217,
4.3992949805053
],
[
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2.3698344416190005,
7.247410429938467
],
[
5.892226258979336,
5.578451508591809,
6.6716764762947065
],
[
7.329362671310627,
5.0222598186918415,
11.583152105328304
],
[
1.6157727555776433,
0.8319831696337859,
2.3359348009048677
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[
5.828422349729729,
3.7200219983975495,
9.472974552762102
],
[
3.3088676121127665,
1.872211508185717,
4.446112353471072
],
[
2.041105132708034,
6.2425064305962605,
3.229609963116587
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[
3.104921087771349,
4.791955876992133,
6.959543453116587
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[
3.8656220395613663,
1.0349945885130285,
8.171768185093656
],
[
6.45963123634128,
2.937409064353875,
5.747318721139519
]
] |
[
[
6.619282655685988,
0,
3.229609963116587
],
[
1.989164466865849,
6.313329359349443,
3.229609963116587
],
[
0,
0,
7.45986698
]
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.267405
| 0
| 0.013177
| 5
| 5
|
[
"Pb",
"Pd"
] |
mp-23597
|
mp-23597
|
Sr4Mn3(ClO4)2
|
# generated using pymatgen
data_Sr4Mn3(ClO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91953792
_cell_length_b 3.91953769
_cell_length_c 16.67171115
_cell_angle_alpha 96.75076295
_cell_angle_beta 96.75076133
_cell_angle_gamma 89.99999481
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Mn3(ClO4)2
_chemical_formula_sum 'Sr4 Mn3 Cl2 O8'
_cell_volume 252.55982271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67802900 0.67802800 0.35605600 1
Sr Sr1 1 0.32197300 0.32197200 0.64394400 1
Sr Sr2 1 0.55708300 0.55708100 0.11416500 1
Sr Sr3 1 0.44291700 0.44291800 0.88583400 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.88035400 0.88035400 0.76070700 1
Mn Mn6 1 0.11964800 0.11964600 0.23929300 1
Cl Cl7 1 0.21450200 0.21450400 0.42900500 1
Cl Cl8 1 0.78549700 0.78549800 0.57099500 1
O O9 1 0.12882000 0.62882000 0.25764100 1
O O10 1 0.37118100 0.87117900 0.74235900 1
O O11 1 0.99999900 0.49999900 0.00000000 1
O O12 1 0.50000100 0.00000000 0.00000000 1
O O13 1 0.62882100 0.12882000 0.25764100 1
O O14 1 0.05988100 0.05988300 0.11976400 1
O O15 1 0.87118000 0.37118000 0.74235900 1
O O16 1 0.94011900 0.94011900 0.88023600 1
|
# generated using pymatgen
data_Sr4Mn3(ClO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91953780
_cell_length_b 3.91953780
_cell_length_c 32.87945001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Mn3(ClO4)2
_chemical_formula_sum 'Sr8 Mn6 Cl4 O16'
_cell_volume 505.11964544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67802650 1.0
Sr Sr1 1 0.50000000 0.50000000 0.82197350 1.0
Sr Sr2 1 0.00000000 0.00000000 0.55708100 1.0
Sr Sr3 1 0.50000000 0.50000000 0.94291900 1.0
Sr Sr4 1 0.50000000 0.50000000 0.17802650 1.0
Sr Sr5 1 0.00000000 0.00000000 0.32197350 1.0
Sr Sr6 1 0.50000000 0.50000000 0.05708100 1.0
Sr Sr7 1 0.00000000 0.00000000 0.44291900 1.0
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.88035200 1.0
Mn Mn10 1 0.50000000 0.50000000 0.61964800 1.0
Mn Mn11 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn12 1 0.50000000 0.50000000 0.38035200 1.0
Mn Mn13 1 0.00000000 0.00000000 0.11964800 1.0
Cl Cl14 1 0.50000000 0.50000000 0.71450100 1.0
Cl Cl15 1 0.00000000 0.00000000 0.78549900 1.0
Cl Cl16 1 0.00000000 0.00000000 0.21450100 1.0
Cl Cl17 1 0.50000000 0.50000000 0.28549900 1.0
O O18 1 0.50000000 0.00000000 0.62881900 1.0
O O19 1 0.50000000 0.00000000 0.87118100 1.0
O O20 1 0.00000000 0.50000000 0.00000000 1.0
O O21 1 0.50000000 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.50000000 0.62881900 1.0
O O23 1 0.50000000 0.50000000 0.55988050 1.0
O O24 1 0.00000000 0.50000000 0.87118100 1.0
O O25 1 0.00000000 0.00000000 0.94011950 1.0
O O26 1 0.00000000 0.50000000 0.12881900 1.0
O O27 1 0.00000000 0.50000000 0.37118100 1.0
O O28 1 0.50000000 0.00000000 0.50000000 1.0
O O29 1 0.00000000 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.00000000 0.12881900 1.0
O O31 1 0.00000000 0.00000000 0.05988050 1.0
O O32 1 0.50000000 0.00000000 0.37118100 1.0
O O33 1 0.50000000 0.50000000 0.44011950 1.0
|
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[
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[
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[
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[
0,
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[
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17,
8,
8,
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8,
8,
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8
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[
1,
1,
1
] | -2.617909
| 0
| 0
| 139
| 139
|
[
"Cl",
"Mn",
"O",
"Sr"
] |
mp-1100765
|
mp-1100765
|
Pm2GaAg
|
# generated using pymatgen
data_Pm2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25722861
_cell_length_b 5.25722861
_cell_length_c 5.25722861
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2GaAg
_chemical_formula_sum 'Pm2 Ga1 Ag1'
_cell_volume 102.74379194
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43484400
_cell_length_b 7.43484400
_cell_length_c 7.43484400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2GaAg
_chemical_formula_sum 'Pm8 Ga4 Ag4'
_cell_volume 410.97516787
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.552893529762353,
3.2193818889153167,
7.885842915000001
],
[
1.5176311765874506,
1.0731272963051046,
2.628614305
],
[
0,
0,
0
],
[
3.035262353174902,
2.146254592610211,
5.25722861
]
] |
[
[
4.552893529762354,
0,
2.628614305
],
[
1.5176311765874502,
4.292509185220422,
2.6286143050000006
],
[
0,
0,
5.25722861
]
] |
[
61,
61,
31,
47
] |
[
1,
1,
1
] | -0.420535
| 0
| 0
| 225
| 225
|
[
"Ag",
"Ga",
"Pm"
] |
mvc-5044
|
mvc-5044
|
Ca2AgWO6
|
# generated using pymatgen
data_Ca2AgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92318500
_cell_length_b 5.62703300
_cell_length_c 9.66649429
_cell_angle_alpha 54.91358258
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AgWO6
_chemical_formula_sum 'Ca4 Ag2 W2 O12'
_cell_volume 263.63853032
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06391800 0.27302500 0.74551600 1
Ca Ca1 1 0.56391800 0.72697500 0.75448400 1
Ca Ca2 1 0.93608200 0.72697500 0.25448400 1
Ca Ca3 1 0.43608200 0.27302500 0.24551600 1
Ag Ag4 1 0.00000000 0.50000000 0.00000000 1
Ag Ag5 1 0.50000000 0.50000000 0.50000000 1
W W6 1 0.00000000 0.00000000 0.50000000 1
W W7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.27304400 0.76768200 0.57333100 1
O O9 1 0.77304400 0.23231800 0.92666900 1
O O10 1 0.72695600 0.23231800 0.42666900 1
O O11 1 0.22695600 0.76768200 0.07333100 1
O O12 1 0.17164000 0.33821200 0.44651600 1
O O13 1 0.67164000 0.66178800 0.05348400 1
O O14 1 0.82836000 0.66178800 0.55348400 1
O O15 1 0.32836000 0.33821200 0.94651600 1
O O16 1 0.44332700 0.11001600 0.76817600 1
O O17 1 0.94332700 0.88998400 0.73182400 1
O O18 1 0.05667300 0.11001600 0.26817600 1
O O19 1 0.55667300 0.88998400 0.23182400 1
|
# generated using pymatgen
data_Ca2AgWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62703300
_cell_length_b 5.92318500
_cell_length_c 9.66649429
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.08641742
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2AgWO6
_chemical_formula_sum 'Ca4 Ag2 W2 O12'
_cell_volume 263.63853035
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72697500 0.93608200 0.74551600 1.0
Ca Ca1 1 0.27302500 0.43608200 0.75448400 1.0
Ca Ca2 1 0.27302500 0.06391800 0.25448400 1.0
Ca Ca3 1 0.72697500 0.56391800 0.24551600 1.0
Ag Ag4 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.50000000 0.50000000 0.50000000 1.0
W W6 1 0.00000000 0.00000000 0.50000000 1.0
W W7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.23231800 0.72695600 0.57333100 1.0
O O9 1 0.76768200 0.22695600 0.92666900 1.0
O O10 1 0.76768200 0.27304400 0.42666900 1.0
O O11 1 0.23231800 0.77304400 0.07333100 1.0
O O12 1 0.66178800 0.82836000 0.44651600 1.0
O O13 1 0.33821200 0.32836000 0.05348400 1.0
O O14 1 0.33821200 0.17164000 0.55348400 1.0
O O15 1 0.66178800 0.67164000 0.94651600 1.0
O O16 1 0.88998400 0.55667300 0.76817600 1.0
O O17 1 0.11001600 0.05667300 0.73182400 1.0
O O18 1 0.88998400 0.94332700 0.26817600 1.0
O O19 1 0.11001600 0.44332700 0.23182400 1.0
|
[
[
5.522482071171764,
5.54458686117,
1.963730981666167
],
[
2.9177310266322665,
2.58299436117,
1.916047833058488
],
[
0.10432666069758921,
0.3785981388300002,
5.896303073830117
],
[
2.709077705237087,
3.34019063883,
5.943986222437795
],
[
2.813404365934676,
5.923185,
7.885153162008027
],
[
-1.813452387751904e-16,
2.9615925,
3.955136134259885
],
[
2.813404365934677,
0,
3.930017027748142
],
[
5.626808731869354,
2.9615925,
7.860034055496284
],
[
3.7079938057883894,
4.30589487486,
3.3419616292513536
],
[
4.732219292015641,
1.344302374860001,
0.5378171854733014
],
[
1.9188149260809642,
1.6172901251399998,
4.51807242624493
],
[
0.8945894398537126,
4.57888262514,
7.322216870022982
],
[
1.2112943693269789,
4.9065295266,
4.367394255675404
],
[
1.6021099966076964,
1.9449370266,
7.472895040592507
],
[
4.415514362542374,
1.0166554734000008,
3.4926397998208794
],
[
4.024698735261656,
3.9782479734000002,
0.38713901490377545
],
[
0.6853903180115422,
3.297277163505,
1.8276715421253629
],
[
2.128014047923135,
0.33568466350500054,
2.1023454856227795
],
[
3.4987946839462185,
5.587500336495,
5.757688569873505
],
[
4.941418413857811,
2.625907836495001,
6.032362513370921
]
] |
[
[
5.626808731869354,
0,
-0.05023821302348633
],
[
-3.626904775503808e-16,
5.923185,
3.626904775503808e-16
],
[
0,
0,
7.91027226851977
]
] |
[
20,
20,
20,
20,
47,
47,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.376803
| 0
| 0.070577
| 14
| 14
|
[
"Ag",
"Ca",
"O",
"W"
] |
mp-1220866
|
mp-1220866
|
NaSn2Pd3
|
# generated using pymatgen
data_NaSn2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81748046
_cell_length_b 5.81748046
_cell_length_c 4.32890900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000526
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn2Pd3
_chemical_formula_sum 'Na1 Sn2 Pd3'
_cell_volume 126.87584039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17095500 1
Sn Sn1 1 0.33333300 0.66666700 0.50047000 1
Sn Sn2 1 0.66666700 0.33333300 0.50047000 1
Pd Pd3 1 0.50000000 0.00000000 0.99936700 1
Pd Pd4 1 0.50000000 0.50000000 0.99936700 1
Pd Pd5 1 0.00000000 0.50000000 0.99936700 1
|
# generated using pymatgen
data_NaSn2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81748046
_cell_length_b 5.81748046
_cell_length_c 4.32890900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn2Pd3
_chemical_formula_sum 'Na1 Sn2 Pd3'
_cell_volume 126.87584701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17095500 1.0
Sn Sn1 1 0.33333333 0.66666667 0.50047000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.50047000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.99936700 1.0
Pd Pd4 1 0.50000000 0.50000000 0.99936700 1.0
Pd Pd5 1 0.00000000 0.50000000 0.99936700 1.0
|
[
[
3.5888603619050006,
0,
2.1975431773968852e-16
],
[
2.1624199127700017,
3.3587237315630967,
3.08345351218385e-7
],
[
2.162419912770001,
1.6793618657815488,
2.9087403841726758
],
[
0.002740199397000461,
2.5190427986723227,
1.4543703462590132
],
[
0.0027401993970009417,
2.5190427986723227,
-1.4543698837409864
],
[
0.0027401993970014257,
5.0380855973446454,
4.625180265449558e-7
]
] |
[
[
4.328909,
0,
2.650692275325085e-16
],
[
1.9288656820508393e-15,
5.0380855973446454,
-2.9087397674819733
],
[
0,
0,
5.81748046
]
] |
[
11,
50,
50,
46,
46,
46
] |
[
1,
1,
1
] | -0.480885
| 0
| 0
| 183
| 183
|
[
"Na",
"Pd",
"Sn"
] |
mp-3407
|
mp-3407
|
TlCr5Se8
|
# generated using pymatgen
data_TlCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69331039
_cell_length_b 9.69331039
_cell_length_c 9.08444896
_cell_angle_alpha 74.93247831
_cell_angle_beta 74.93247831
_cell_angle_gamma 21.88807331
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCr5Se8
_chemical_formula_sum 'Tl1 Cr5 Se8'
_cell_volume 306.85241933
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1
Cr Cr2 1 0.84227000 0.84227000 0.47496000 1
Cr Cr3 1 0.79575100 0.79575100 0.83332700 1
Cr Cr4 1 0.20424900 0.20424900 0.16667300 1
Cr Cr5 1 0.15773000 0.15773000 0.52504000 1
Se Se6 1 0.07581000 0.07581000 0.34746200 1
Se Se7 1 0.67066400 0.67066400 0.01117700 1
Se Se8 1 0.32933600 0.32933600 0.98882300 1
Se Se9 1 0.58378200 0.58378200 0.67634700 1
Se Se10 1 0.41621800 0.41621800 0.32365300 1
Se Se11 1 0.26173900 0.26173900 0.65567700 1
Se Se12 1 0.73826100 0.73826100 0.34432300 1
Se Se13 1 0.92419000 0.92419000 0.65253800 1
|
# generated using pymatgen
data_TlCr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.03403799
_cell_length_b 3.68055200
_cell_length_c 9.08444896
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.35343998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCr5Se8
_chemical_formula_sum 'Tl2 Cr10 Se16'
_cell_volume 613.70483846
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr3 1 0.65773000 0.50000000 0.47496000 1.0
Cr Cr4 1 0.70424900 0.50000000 0.83332700 1.0
Cr Cr5 1 0.79575100 0.00000000 0.16667300 1.0
Cr Cr6 1 0.84227000 0.00000000 0.52504000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr8 1 0.15773000 0.00000000 0.47496000 1.0
Cr Cr9 1 0.20424900 0.00000000 0.83332700 1.0
Cr Cr10 1 0.29575100 0.50000000 0.16667300 1.0
Cr Cr11 1 0.34227000 0.50000000 0.52504000 1.0
Se Se12 1 0.92419000 0.00000000 0.34746200 1.0
Se Se13 1 0.82933600 0.50000000 0.01117700 1.0
Se Se14 1 0.67066400 0.00000000 0.98882300 1.0
Se Se15 1 0.91621800 0.50000000 0.67634700 1.0
Se Se16 1 0.58378200 0.00000000 0.32365300 1.0
Se Se17 1 0.73826100 0.00000000 0.65567700 1.0
Se Se18 1 0.76173900 0.50000000 0.34432300 1.0
Se Se19 1 0.57581000 0.50000000 0.65253800 1.0
Se Se20 1 0.42419000 0.50000000 0.34746200 1.0
Se Se21 1 0.32933600 0.00000000 0.01117700 1.0
Se Se22 1 0.17066400 0.50000000 0.98882300 1.0
Se Se23 1 0.41621800 0.00000000 0.67634700 1.0
Se Se24 1 0.08378200 0.50000000 0.32365300 1.0
Se Se25 1 0.23826100 0.50000000 0.65567700 1.0
Se Se26 1 0.26173900 0.00000000 0.34432300 1.0
Se Se27 1 0.07581000 0.00000000 0.65253800 1.0
|
[
[
0,
0,
0
],
[
1.5784825963084212,
4.380116501757195,
8.16314990650786
],
[
0.35308538079543367,
4.160760267349195,
1.8259871220438602
],
[
0.357539190078576,
7.300138688119636,
1.8490200733848017
],
[
2.7994260025382665,
1.4600943153947539,
4.783969349630919
],
[
2.803879811821409,
4.599472736165195,
4.8070023009718605
],
[
3.180997883596904,
3.043848079867117,
6.75727489793057
],
[
1.184989254564642,
0.09791312428028053,
6.1281923191518715
],
[
1.9719759380522004,
8.662319879234111,
0.5047971038638502
],
[
1.1951981098714886,
5.924957311227947,
6.180987590026916
],
[
1.961767082745354,
2.8352756922864435,
0.4520018329888064
],
[
2.368376175034037,
5.743883295045305,
2.5547877499600857
],
[
0.7885890175828061,
3.0163497084690847,
4.078201673055638
],
[
-0.02403269098006128,
5.716384923647273,
-0.12428547491484641
]
] |
[
[
3.6136141193766744,
0,
-0.6987531850496927
],
[
-0.4566489267598318,
8.76023300351439,
-2.361567781934585
],
[
0,
0,
9.69331039
]
] |
[
81,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.80401
| 0
| 0
| 12
| 12
|
[
"Cr",
"Se",
"Tl"
] |
mp-1225603
|
mp-1225603
|
Gd2Fe17C
|
# generated using pymatgen
data_Gd2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37140720
_cell_length_b 6.32294927
_cell_length_c 6.37140720
_cell_angle_alpha 83.31189030
_cell_angle_beta 83.39731488
_cell_angle_gamma 83.31189030
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2Fe17C
_chemical_formula_sum 'Gd2 Fe17 C1'
_cell_volume 251.85564990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65730800 0.64801000 0.65730800 1
Gd Gd1 1 0.34269200 0.35199000 0.34269200 1
Fe Fe2 1 0.90294300 0.90183700 0.90294300 1
Fe Fe3 1 0.09705700 0.09816300 0.09705700 1
Fe Fe4 1 0.34574600 0.85034900 0.34574600 1
Fe Fe5 1 0.85207800 0.34863900 0.34269800 1
Fe Fe6 1 0.34269800 0.34863900 0.85207800 1
Fe Fe7 1 0.65425400 0.14965100 0.65425400 1
Fe Fe8 1 0.14792200 0.65136100 0.65730200 1
Fe Fe9 1 0.65730200 0.65136100 0.14792200 1
Fe Fe10 1 0.71928400 0.00000000 0.28071600 1
Fe Fe11 1 0.99711600 0.28477400 0.71434500 1
Fe Fe12 1 0.28565500 0.71522600 0.00288400 1
Fe Fe13 1 0.00288400 0.71522600 0.28565500 1
Fe Fe14 1 0.71434500 0.28477400 0.99711600 1
Fe Fe15 1 0.28071600 0.00000000 0.71928400 1
Fe Fe16 1 0.00000000 0.50000000 0.00000000 1
Fe Fe17 1 0.50000000 0.00000000 0.00000000 1
Fe Fe18 1 0.00000000 0.00000000 0.50000000 1
C C19 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Gd2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51447041
_cell_length_b 8.47668400
_cell_length_c 6.32294927
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.97375957
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2Fe17C
_chemical_formula_sum 'Gd4 Fe34 C2'
_cell_volume 503.71129994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84269200 0.50000000 0.64801000 1.0
Gd Gd1 1 0.15730800 0.50000000 0.35199000 1.0
Gd Gd2 1 0.34269200 0.00000000 0.64801000 1.0
Gd Gd3 1 0.65730800 0.00000000 0.35199000 1.0
Fe Fe4 1 0.59705700 0.50000000 0.90183700 1.0
Fe Fe5 1 0.40294300 0.50000000 0.09816300 1.0
Fe Fe6 1 0.15425400 0.50000000 0.85034900 1.0
Fe Fe7 1 0.90261200 0.75469000 0.34863900 1.0
Fe Fe8 1 0.90261200 0.24531000 0.34863900 1.0
Fe Fe9 1 0.84574600 0.50000000 0.14965100 1.0
Fe Fe10 1 0.09738800 0.24531000 0.65136100 1.0
Fe Fe11 1 0.09738800 0.75469000 0.65136100 1.0
Fe Fe12 1 0.00000000 0.71928400 0.00000000 1.0
Fe Fe13 1 0.64426950 0.64138550 0.28477400 1.0
Fe Fe14 1 0.35573050 0.64138550 0.71522600 1.0
Fe Fe15 1 0.35573050 0.35861450 0.71522600 1.0
Fe Fe16 1 0.64426950 0.35861450 0.28477400 1.0
Fe Fe17 1 0.00000000 0.28071600 0.00000000 1.0
Fe Fe18 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe19 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe20 1 0.25000000 0.25000000 0.00000000 1.0
Fe Fe21 1 0.09705700 0.00000000 0.90183700 1.0
Fe Fe22 1 0.90294300 0.00000000 0.09816300 1.0
Fe Fe23 1 0.65425400 0.00000000 0.85034900 1.0
Fe Fe24 1 0.40261200 0.25469000 0.34863900 1.0
Fe Fe25 1 0.40261200 0.74531000 0.34863900 1.0
Fe Fe26 1 0.34574600 0.00000000 0.14965100 1.0
Fe Fe27 1 0.59738800 0.74531000 0.65136100 1.0
Fe Fe28 1 0.59738800 0.25469000 0.65136100 1.0
Fe Fe29 1 0.50000000 0.21928400 0.00000000 1.0
Fe Fe30 1 0.14426950 0.14138550 0.28477400 1.0
Fe Fe31 1 0.85573050 0.14138550 0.71522600 1.0
Fe Fe32 1 0.85573050 0.85861450 0.71522600 1.0
Fe Fe33 1 0.14426950 0.85861450 0.28477400 1.0
Fe Fe34 1 0.50000000 0.78071600 0.00000000 1.0
Fe Fe35 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe36 1 0.25000000 0.75000000 0.00000000 1.0
Fe Fe37 1 0.75000000 0.75000000 0.00000000 1.0
C C38 1 0.00000000 0.50000000 0.00000000 1.0
C C39 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.4370641745795734,
2.1570794929456607,
2.693694587374567
],
[
4.504076771032114,
4.137434218917065,
5.1467205400389355
],
[
0.6806319089307965,
0.6109266173322603,
0.7617816293417923
],
[
6.260509036680891,
5.683587094530465,
7.07863349807171
],
[
1.372402458744,
4.118210774041036,
4.7580333458786095
],
[
4.188304392876216,
0.9310970572861575,
4.775969729389198
],
[
4.525116817607141,
4.137396451834793,
1.903678192570624
],
[
5.568738486867686,
2.1763029378216907,
3.082381781534893
],
[
2.752836552735472,
5.363416654576568,
3.064445398024304
],
[
2.4160241280045476,
2.1571172600279316,
5.936736934842878
],
[
0.1856151333400725,
1.766970711139257,
4.788506043595032
],
[
4.493469443423687,
0.01815337754501209,
2.3488295401233525
],
[
2.260697561017187,
4.496454397500579,
7.086074476052419
],
[
2.447671502187999,
6.276360334317714,
5.49158558729015
],
[
4.680443384594499,
1.7980593143621464,
0.7543406513610827
],
[
0.47560522225088964,
4.52754300072347,
2.315509155771701
],
[
3.1399602950103627,
3.096490160240692e-17,
6.7396071640233846
],
[
0.3306101777954811,
3.147256855931363,
0.36630399968336635
],
[
0,
0,
3.1857036
],
[
0.3306101777954811,
3.147256855931363,
3.552007599683366
]
] |
[
[
6.279920590020725,
0,
0.7363999280467688
],
[
0.6612203555909621,
6.294513711862726,
0.7326079993667326
],
[
0,
0,
6.3714072
]
] |
[
64,
64,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] |
[
1,
1,
1
] | -0.016753
| 0
| 0.021688
| 12
| 12
|
[
"C",
"Fe",
"Gd"
] |
mp-839
|
mp-839
|
V3Au
|
# generated using pymatgen
data_V3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88109100
_cell_length_b 4.88109100
_cell_length_c 4.88109100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Au
_chemical_formula_sum 'V6 Au2'
_cell_volume 116.29223396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.25000000 0.00000000 1
V V1 1 0.50000000 0.75000000 0.00000000 1
V V2 1 0.25000000 0.00000000 0.50000000 1
V V3 1 0.75000000 0.00000000 0.50000000 1
V V4 1 0.00000000 0.50000000 0.25000000 1
V V5 1 0.00000000 0.50000000 0.75000000 1
Au Au6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88109100
_cell_length_b 4.88109100
_cell_length_c 4.88109100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Au
_chemical_formula_sum 'V6 Au2'
_cell_volume 116.29223396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.25000000 0.00000000 1.0
V V1 1 0.50000000 0.75000000 0.00000000 1.0
V V2 1 0.25000000 0.00000000 0.50000000 1.0
V V3 1 0.75000000 0.00000000 0.50000000 1.0
V V4 1 0.00000000 0.50000000 0.25000000 1.0
V V5 1 0.00000000 0.50000000 0.75000000 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.4405455,
1.22027275,
2.2416046760613575e-16
],
[
2.4405454999999994,
3.6608182499999997,
3.7360077934355956e-16
],
[
1.22027275,
0,
2.4405455
],
[
3.6608182499999997,
0,
2.4405455000000003
],
[
-1.4944031173742383e-16,
2.4405455,
1.2202727500000001
],
[
-1.4944031173742383e-16,
2.4405455,
3.6608182499999997
],
[
2.4405455,
2.4405455,
2.4405455000000003
],
[
0,
0,
0
]
] |
[
[
4.881091,
0,
2.9888062347484766e-16
],
[
-2.9888062347484766e-16,
4.881091,
2.9888062347484766e-16
],
[
0,
0,
4.881091
]
] |
[
23,
23,
23,
23,
23,
23,
79,
79
] |
[
1,
1,
1
] | -0.03616
| 0
| 0
| 223
| 223
|
[
"V",
"Au"
] |
mp-1224346
|
mp-1224346
|
Hf3ScSi4
|
# generated using pymatgen
data_Hf3ScSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73222100
_cell_length_b 5.27001700
_cell_length_c 7.05825450
_cell_angle_alpha 89.73323178
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3ScSi4
_chemical_formula_sum 'Hf3 Sc1 Si4'
_cell_volume 138.82637223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.87843000 0.82140000 1
Hf Hf1 1 0.50000000 0.37426000 0.68104300 1
Hf Hf2 1 0.50000000 0.12374700 0.17556600 1
Sc Sc3 1 0.00000000 0.62503700 0.32280300 1
Si Si4 1 0.00000000 0.14011700 0.45824100 1
Si Si5 1 0.00000000 0.35967700 0.95787100 1
Si Si6 1 0.50000000 0.85916600 0.54143300 1
Si Si7 1 0.50000000 0.63956600 0.04164400 1
|
# generated using pymatgen
data_Hf3ScSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27001700
_cell_length_b 3.73222100
_cell_length_c 7.05825450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26676822
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3ScSi4
_chemical_formula_sum 'Hf3 Sc1 Si4'
_cell_volume 138.82637214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12157000 0.00000000 0.82140000 1.0
Hf Hf1 1 0.62574000 0.50000000 0.68104300 1.0
Hf Hf2 1 0.87625300 0.50000000 0.17556600 1.0
Sc Sc3 1 0.37496300 0.00000000 0.32280300 1.0
Si Si4 1 0.85988300 0.00000000 0.45824100 1.0
Si Si5 1 0.64032300 0.00000000 0.95787100 1.0
Si Si6 1 0.14083400 0.50000000 0.54143300 1.0
Si Si7 1 0.36043400 0.50000000 0.04164400 1.0
|
[
[
-2.8346231142827064e-16,
4.629290855545095,
5.819204305181415
],
[
1.8661104999999998,
1.9723351839034495,
4.816158046424544
],
[
1.8661105,
0.6521417250106882,
1.2422258927811776
],
[
-2.0169442385641654e-16,
3.2939199122039766,
2.2937622758660132
],
[
-4.5214631433802345e-17,
0.7384109682119373,
3.2378196546681264
],
[
-1.1606488142206675e-16,
1.8954833590040108,
6.769722699714793
],
[
1.8661104999999998,
4.5277703484571985,
3.8426532863300813
],
[
1.8661104999999998,
3.370487159270009,
0.30962699733691473
]
] |
[
[
3.732221,
0,
2.285326250680267e-16
],
[
-3.22691974805358e-16,
5.2699598779015915,
0.024537025012140428
],
[
0,
0,
7.0582545
]
] |
[
72,
72,
72,
21,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.779392
| 0
| 0.00779
| 6
| 6
|
[
"Hf",
"Sc",
"Si"
] |
mp-1079882
|
mp-1079882
|
Ba3SrO4
|
# generated using pymatgen
data_Ba3SrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53246800
_cell_length_b 5.53246800
_cell_length_c 5.53246800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrO4
_chemical_formula_sum 'Ba3 Sr1 O4'
_cell_volume 169.33889905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ba Ba1 1 0.00000000 0.50000000 0.00000000 1
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1
Sr Sr3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.50000000 0.00000000 0.50000000 1
O O7 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba3SrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53246800
_cell_length_b 5.53246800
_cell_length_c 5.53246800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrO4
_chemical_formula_sum 'Ba3 Sr1 O4'
_cell_volume 169.33889905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.50000000 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.50000000 0.00000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
2.766234
],
[
-1.6938298068962897e-16,
2.766234,
1.6938298068962897e-16
],
[
2.766234,
0,
1.6938298068962897e-16
],
[
2.766234,
2.766234,
2.7662340000000003
],
[
0,
0,
0
],
[
2.766234,
2.766234,
3.3876596137925793e-16
],
[
2.766234,
0,
2.766234
],
[
-1.6938298068962897e-16,
2.766234,
2.766234
]
] |
[
[
5.532468,
0,
3.3876596137925793e-16
],
[
-3.3876596137925793e-16,
5.532468,
3.3876596137925793e-16
],
[
0,
0,
5.532468
]
] |
[
56,
56,
56,
38,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.850212
| 2.1745
| 0.036794
| 221
| 221
|
[
"Ba",
"O",
"Sr"
] |
mp-1029357
|
mp-1029357
|
NaZnN
|
# generated using pymatgen
data_NaZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45036857
_cell_length_b 3.45036857
_cell_length_c 8.68722000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001095
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZnN
_chemical_formula_sum 'Na2 Zn2 N2'
_cell_volume 89.56583565
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666700 0.33333300 0.76108600 1
Na Na1 1 0.33333300 0.66666700 0.26108600 1
Zn Zn2 1 0.00000000 0.00000000 0.53092400 1
Zn Zn3 1 0.00000000 0.00000000 0.03092400 1
N N4 1 0.33333300 0.66666700 0.55263000 1
N N5 1 0.66666700 0.33333300 0.05263000 1
|
# generated using pymatgen
data_NaZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45036857
_cell_length_b 3.45036857
_cell_length_c 8.68722000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaZnN
_chemical_formula_sum 'Na2 Zn2 N2'
_cell_volume 89.56584547
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76108600 1.0
Na Na1 1 0.33333333 0.66666667 0.26108600 1.0
Zn Zn2 1 0.00000000 0.00000000 0.53092400 1.0
Zn Zn3 1 0.00000000 0.00000000 0.03092400 1.0
N N4 1 0.33333333 0.66666667 0.55263000 1.0
N N5 1 0.66666667 0.33333333 0.05263000 1.0
|
[
[
-8.678379496115857e-16,
1.9920713325949475,
2.07549847908
],
[
1.7251839994661347,
0.9960356662974738,
6.419108479080001
],
[
0,
0,
4.074966408720002
],
[
0,
0,
8.41857640872
],
[
1.7251839994661347,
0.9960356662974738,
3.886401611400001
],
[
-8.678379496115857e-16,
1.9920713325949475,
8.2300116114
]
] |
[
[
3.45036799893227,
0,
9.7740970545753e-16
],
[
-1.725183999466137,
2.988106998892421,
2.1127414125645653e-16
],
[
0,
0,
8.68722
]
] |
[
11,
11,
30,
30,
7,
7
] |
[
1,
1,
1
] | -0.110187
| 0
| 0.074235
| 186
| 186
|
[
"Na",
"Zn",
"N"
] |
mp-1228033
|
mp-1228033
|
BaFeCuF7
|
# generated using pymatgen
data_BaFeCuF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40455503
_cell_length_b 7.40455503
_cell_length_c 5.75291662
_cell_angle_alpha 69.60620106
_cell_angle_beta 69.60620106
_cell_angle_gamma 86.17204142
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaFeCuF7
_chemical_formula_sum 'Ba2 Fe2 Cu2 F14'
_cell_volume 276.57889019
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31652400 0.68347600 0.50000000 1
Ba Ba1 1 0.68288400 0.31711600 0.00000000 1
Fe Fe2 1 0.91718200 0.70026100 0.13562000 1
Fe Fe3 1 0.29973900 0.08281800 0.86438000 1
Cu Cu4 1 0.08268200 0.28588200 0.37139600 1
Cu Cu5 1 0.71411800 0.91731800 0.62860400 1
F F6 1 0.32410700 0.41112200 0.26631800 1
F F7 1 0.58887800 0.67589300 0.73368200 1
F F8 1 0.66686200 0.58361900 0.23781700 1
F F9 1 0.41638100 0.33313800 0.76218300 1
F F10 1 0.96077200 0.54777700 0.46773100 1
F F11 1 0.45222300 0.03922800 0.53226900 1
F F12 1 0.02894500 0.47771600 0.01896200 1
F F13 1 0.52228400 0.97105500 0.98103800 1
F F14 1 0.18684600 0.06593100 0.23533700 1
F F15 1 0.93406900 0.81315400 0.76466300 1
F F16 1 0.81939000 0.92123800 0.23623900 1
F F17 1 0.07876200 0.18061000 0.76376100 1
F F18 1 0.81720500 0.18279500 0.50000000 1
F F19 1 0.19014800 0.80985200 0.00000000 1
|
# generated using pymatgen
data_BaFeCuF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81552200
_cell_length_b 10.11603800
_cell_length_c 5.75291662
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.49890570
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaFeCuF7
_chemical_formula_sum 'Ba4 Fe4 Cu4 F28'
_cell_volume 553.15777999
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.68347600 0.50000000 1.0
Ba Ba1 1 0.00000000 0.31711600 0.00000000 1.0
Ba Ba2 1 0.50000000 0.18347600 0.50000000 1.0
Ba Ba3 1 0.50000000 0.81711600 0.00000000 1.0
Fe Fe4 1 0.30872150 0.39153950 0.86438000 1.0
Fe Fe5 1 0.69127850 0.39153950 0.13562000 1.0
Fe Fe6 1 0.80872150 0.89153950 0.86438000 1.0
Fe Fe7 1 0.19127850 0.89153950 0.13562000 1.0
Cu Cu8 1 0.68428200 0.60160000 0.62860400 1.0
Cu Cu9 1 0.31571800 0.60160000 0.37139600 1.0
Cu Cu10 1 0.18428200 0.10160000 0.62860400 1.0
Cu Cu11 1 0.81571800 0.10160000 0.37139600 1.0
F F12 1 0.86761450 0.54350750 0.73368200 1.0
F F13 1 0.13238550 0.54350750 0.26631800 1.0
F F14 1 0.12524050 0.45837850 0.76218300 1.0
F F15 1 0.87475950 0.45837850 0.23781700 1.0
F F16 1 0.25427450 0.29350250 0.53226900 1.0
F F17 1 0.74572550 0.29350250 0.46773100 1.0
F F18 1 0.75333050 0.72438550 0.98103800 1.0
F F19 1 0.24666950 0.72438550 0.01896200 1.0
F F20 1 0.62638850 0.43954250 0.76466300 1.0
F F21 1 0.37361150 0.43954250 0.23533700 1.0
F F22 1 0.37031400 0.55092400 0.76376100 1.0
F F23 1 0.62968600 0.55092400 0.23623900 1.0
F F24 1 0.00000000 0.18279500 0.50000000 1.0
F F25 1 0.00000000 0.80985200 0.00000000 1.0
F F26 1 0.36761450 0.04350750 0.73368200 1.0
F F27 1 0.63238550 0.04350750 0.26631800 1.0
F F28 1 0.62524050 0.95837850 0.76218300 1.0
F F29 1 0.37475950 0.95837850 0.23781700 1.0
F F30 1 0.75427450 0.79350250 0.53226900 1.0
F F31 1 0.24572550 0.79350250 0.46773100 1.0
F F32 1 0.25333050 0.22438550 0.98103800 1.0
F F33 1 0.74666950 0.22438550 0.01896200 1.0
F F34 1 0.12638850 0.93954250 0.76466300 1.0
F F35 1 0.87361150 0.93954250 0.23533700 1.0
F F36 1 0.87031400 0.05092400 0.76376100 1.0
F F37 1 0.12968600 0.05092400 0.23623900 1.0
F F38 1 0.50000000 0.68279500 0.50000000 1.0
F F39 1 0.50000000 0.30985200 0.00000000 1.0
|
[
[
3.5093229032670354,
2.1925569400967437,
6.219665373762555
],
[
7.1466763294499005,
4.73032709519981,
4.69039793906575
],
[
3.0875811294297235,
6.353305782284476,
5.910395740119333
],
[
5.431055958636466,
2.0762875000557863,
2.494243486368747
],
[
2.2150999807392284,
0.5727369580855765,
2.902247374350472
],
[
5.224230756136625,
4.946684538764853,
8.405520848528258
],
[
2.2687152888123387,
2.2450842659132806,
3.738286203631506
],
[
5.469099000214082,
4.079148961122349,
6.766617981397062
],
[
2.995578958064617,
4.619342944569114,
5.127848569593609
],
[
5.179634415370735,
2.884264862299295,
4.200535192348565
],
[
4.990414944607502,
6.655253050165638,
5.468657925208893
],
[
4.031943484461146,
3.1325418518702204,
1.5810666104203615
],
[
0.17660998538449033,
0.20050157533425664,
3.5895964513162064
],
[
6.631839791081951,
3.617853334664946,
9.415121675929715
],
[
1.7490271828919441,
1.2942794038661085,
1.052339375400257
],
[
6.522966948615587,
6.470281774776084,
8.015722537474556
],
[
3.3789199339183518,
5.675902083715202,
7.700003348961798
],
[
4.320787830780064,
0.5455831776291836,
2.9074001455596608
],
[
4.795590867068722,
5.660766621904688,
2.7598489660089136
],
[
5.880819363813522,
1.3171523077097333,
8.09531264022457
]
] |
[
[
5.392322135476592,
0,
2.0047223308781175
],
[
2.5690368993464627,
6.926984810304253,
0.4943339356232585
],
[
0,
0,
7.40455503
]
] |
[
56,
56,
26,
26,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.870929
| 0.37
| 0.015067
| 5
| 5
|
[
"Ba",
"Cu",
"F",
"Fe"
] |
mp-1205546
|
mp-1205546
|
Ho2Co2I
|
# generated using pymatgen
data_Ho2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93782123
_cell_length_b 3.93782123
_cell_length_c 16.94721300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998709
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Co2I
_chemical_formula_sum 'Ho4 Co4 I2'
_cell_volume 227.58360291
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10240900 1
Ho Ho1 1 0.00000000 0.00000000 0.89759100 1
Ho Ho2 1 0.00000000 0.00000000 0.60240900 1
Ho Ho3 1 0.00000000 0.00000000 0.39759100 1
Co Co4 1 0.33333300 0.66666700 0.50145800 1
Co Co5 1 0.66666700 0.33333300 0.49854200 1
Co Co6 1 0.66666700 0.33333300 0.00145800 1
Co Co7 1 0.33333300 0.66666700 0.99854200 1
I I8 1 0.33333300 0.66666700 0.25000000 1
I I9 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Ho2Co2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93782123
_cell_length_b 3.93782123
_cell_length_c 16.94721300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Co2I
_chemical_formula_sum 'Ho4 Co4 I2'
_cell_volume 227.58357314
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10240900 1.0
Ho Ho1 1 0.00000000 0.00000000 0.89759100 1.0
Ho Ho2 1 0.00000000 0.00000000 0.60240900 1.0
Ho Ho3 1 0.00000000 0.00000000 0.39759100 1.0
Co Co4 1 0.33333333 0.66666667 0.50145800 1.0
Co Co5 1 0.66666667 0.33333333 0.49854200 1.0
Co Co6 1 0.66666667 0.33333333 0.00145800 1.0
Co Co7 1 0.33333333 0.66666667 0.99854200 1.0
I I8 1 0.33333333 0.66666667 0.25000000 1.0
I I9 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
15.211665863883002
],
[
0,
0,
1.7355471361169978
],
[
0,
0,
6.738059363883001
],
[
0,
0,
10.209153636117
],
[
1.9689109992025362,
1.1367509996407397,
8.448897463446
],
[
5.204051264582687e-16,
2.27350199928148,
8.498315536554001
],
[
5.204051264582687e-16,
2.27350199928148,
16.922503963446
],
[
1.9689109992025362,
1.1367509996407397,
0.024709036554002018
],
[
1.9689109992025362,
1.1367509996407397,
12.710409750000002
],
[
5.204051264582687e-16,
2.27350199928148,
4.236803250000001
]
] |
[
[
3.937821998405072,
0,
1.1154941851988917e-15
],
[
-1.9689109992025358,
3.410252998922219,
2.411220082466997e-16
],
[
0,
0,
16.947213
]
] |
[
67,
67,
67,
67,
27,
27,
27,
27,
53,
53
] |
[
1,
1,
1
] | -0.672604
| 0
| 0
| 194
| 194
|
[
"Co",
"Ho",
"I"
] |
mp-1187789
|
mp-1187789
|
Y3Er
|
# generated using pymatgen
data_Y3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26111967
_cell_length_b 7.26111967
_cell_length_c 5.66970600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999700
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Er
_chemical_formula_sum 'Y6 Er2'
_cell_volume 258.87992437
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16751300 0.33502500 0.25000000 1
Y Y1 1 0.66497500 0.83248700 0.25000000 1
Y Y2 1 0.16751300 0.83248700 0.25000000 1
Y Y3 1 0.83248700 0.66497500 0.75000000 1
Y Y4 1 0.33502500 0.16751300 0.75000000 1
Y Y5 1 0.83248700 0.16751300 0.75000000 1
Er Er6 1 0.33333300 0.66666700 0.75000000 1
Er Er7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Y3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26111967
_cell_length_b 7.26111967
_cell_length_c 5.66970600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Er
_chemical_formula_sum 'Y6 Er2'
_cell_volume 258.87991648
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16751250 0.33502500 0.25000000 1.0
Y Y1 1 0.66497500 0.83248750 0.25000000 1.0
Y Y2 1 0.16751250 0.83248750 0.25000000 1.0
Y Y3 1 0.83248750 0.66497500 0.75000000 1.0
Y Y4 1 0.33502500 0.16751250 0.75000000 1.0
Y Y5 1 0.83248750 0.16751250 0.75000000 1.0
Er Er6 1 0.33333333 0.66666667 0.75000000 1.0
Er Er7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.252279500000002,
5.2349398935395595,
-1.8060694612994095
],
[
4.252279500000001,
2.1067424930756764,
-0.00000374086861048135
],
[
4.252279500000002,
5.2349398935395595,
1.8060616519781312
],
[
1.417426500000001,
1.0533743906949806,
5.436628967044054
],
[
1.4174265000000015,
4.181571791158864,
3.6305632466132547
],
[
1.4174265000000004,
1.0533743906949815,
1.8244978537665133
],
[
1.4174265000000015,
4.192209522823028,
-2.1950357189772637e-7
],
[
4.252279500000001,
2.096104761411514,
3.6305597252482156
]
] |
[
[
5.669706,
0,
3.4716936525032716e-16
],
[
2.4075243237635585e-15,
6.2883142842345405,
-3.630560164255358
],
[
0,
0,
7.261119670000001
]
] |
[
39,
39,
39,
39,
39,
39,
68,
68
] |
[
1,
1,
1
] | 0.007115
| 0
| 0.007115
| 194
| 194
|
[
"Er",
"Y"
] |
mp-1217126
|
mp-1217126
|
Ti4Fe2P3
|
# generated using pymatgen
data_Ti4Fe2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21062410
_cell_length_b 6.21062410
_cell_length_c 3.46562400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.05591232
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Fe2P3
_chemical_formula_sum 'Ti4 Fe2 P3'
_cell_volume 117.96719423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.40906300 0.40906300 0.50000000 1
Ti Ti1 1 0.57793400 0.99305500 0.50000000 1
Ti Ti2 1 0.99305500 0.57793400 0.50000000 1
Ti Ti3 1 0.75826400 0.75826400 0.00000000 1
Fe Fe4 1 0.24992800 0.00327900 0.00000000 1
Fe Fe5 1 0.00327900 0.24992800 0.00000000 1
P P6 1 0.32129200 0.66372600 0.00000000 1
P P7 1 0.66372600 0.32129200 0.00000000 1
P P8 1 0.02335900 0.02335900 0.50000000 1
|
# generated using pymatgen
data_Ti4Fe2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39222000
_cell_length_b 10.65020800
_cell_length_c 3.46562400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Fe2P3
_chemical_formula_sum 'Ti8 Fe4 P6'
_cell_volume 235.93438827
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.40906300 0.00000000 0.50000000 1.0
Ti Ti1 1 0.78549450 0.79243950 0.50000000 1.0
Ti Ti2 1 0.78549450 0.20756050 0.50000000 1.0
Ti Ti3 1 0.75826400 0.00000000 0.00000000 1.0
Ti Ti4 1 0.90906300 0.50000000 0.50000000 1.0
Ti Ti5 1 0.28549450 0.29243950 0.50000000 1.0
Ti Ti6 1 0.28549450 0.70756050 0.50000000 1.0
Ti Ti7 1 0.25826400 0.50000000 0.00000000 1.0
Fe Fe8 1 0.12660350 0.12332450 0.00000000 1.0
Fe Fe9 1 0.12660350 0.87667550 0.00000000 1.0
Fe Fe10 1 0.62660350 0.62332450 0.00000000 1.0
Fe Fe11 1 0.62660350 0.37667550 0.00000000 1.0
P P12 1 0.49250900 0.82878300 0.00000000 1.0
P P13 1 0.49250900 0.17121700 0.00000000 1.0
P P14 1 0.02335900 0.00000000 0.50000000 1.0
P P15 1 0.99250900 0.32878300 0.00000000 1.0
P P16 1 0.99250900 0.67121700 0.00000000 1.0
P P17 1 0.52335900 0.50000000 0.50000000 1.0
|
[
[
1.7328119999999998,
2.2419956319312653,
1.3456384437650417
],
[
1.7328119999999996,
5.4427434704862145,
0.6885563384437752
],
[
1.7328119999999998,
3.1675451056305843,
4.479310697029975
],
[
-2.5447542985890087e-16,
4.1558991545329915,
2.4943570768391554
],
[
-1.1004411847421494e-18,
0.01797156838213825,
1.5426307001912252
],
[
-8.387650638006736e-17,
1.3698073018026986,
-0.7096903623204942
],
[
-2.227482237829158e-16,
3.6377545580979236,
0.056639532070508425
],
[
-1.0782645597077789e-16,
1.7609396610655574,
3.1836390768492753
],
[
1.732812,
0.1280261865929757,
0.07684089836506271
]
] |
[
[
3.465624,
0,
2.1220826693241235e-16
],
[
-3.3560267909184788e-16,
5.480807679822583,
-2.921061260620635
],
[
0,
0,
6.2106241
]
] |
[
22,
22,
22,
22,
26,
26,
15,
15,
15
] |
[
1,
1,
1
] | -1.021984
| 0
| 0.044633
| 38
| 38
|
[
"Fe",
"P",
"Ti"
] |
mp-862379
|
mp-862379
|
Sc2TcAg
|
# generated using pymatgen
data_Sc2TcAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70118529
_cell_length_b 4.70118529
_cell_length_c 4.70118529
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcAg
_chemical_formula_sum 'Sc2 Tc1 Ag1'
_cell_volume 73.46950412
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2TcAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64848000
_cell_length_b 6.64848000
_cell_length_c 6.64848000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TcAg
_chemical_formula_sum 'Sc8 Tc4 Ag4'
_cell_volume 293.87801600
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.071345889037713,
2.8788762866945397,
7.051777935
],
[
1.357115296345904,
0.9596254288981798,
2.350592644999999
],
[
0,
0,
0
],
[
2.714230592691808,
1.9192508577963605,
4.70118529
]
] |
[
[
4.071345889037713,
0,
2.3505926450000003
],
[
1.3571152963459032,
3.8385017155927192,
2.350592645
],
[
0,
0,
4.701185289999999
]
] |
[
21,
21,
43,
47
] |
[
1,
1,
1
] | -0.243528
| 0
| 0.014367
| 225
| 225
|
[
"Sc",
"Tc",
"Ag"
] |
mp-1216032
|
mp-1216032
|
YEr(FeO3)2
|
# generated using pymatgen
data_YEr(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32270400
_cell_length_b 5.63606300
_cell_length_c 7.70835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YEr(FeO3)2
_chemical_formula_sum 'Y2 Er2 Fe4 O12'
_cell_volume 231.24370451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72957100 0.06836500 0.00000000 1
Y Y1 1 0.27042900 0.56836500 0.00000000 1
Er Er2 1 0.76947200 0.93019900 0.50000000 1
Er Er3 1 0.23052800 0.43019900 0.50000000 1
Fe Fe4 1 0.25049400 0.99980800 0.74869000 1
Fe Fe5 1 0.74950600 0.49980800 0.25131000 1
Fe Fe6 1 0.25049400 0.99980800 0.25131000 1
Fe Fe7 1 0.74950600 0.49980800 0.74869000 1
O O8 1 0.86577500 0.45648100 0.00000000 1
O O9 1 0.13422500 0.95648100 0.00000000 1
O O10 1 0.62809000 0.54731700 0.50000000 1
O O11 1 0.37191000 0.04731700 0.50000000 1
O O12 1 0.55869300 0.80549400 0.80880400 1
O O13 1 0.44130700 0.30549400 0.19119600 1
O O14 1 0.94141700 0.19351700 0.31317300 1
O O15 1 0.05858300 0.69351700 0.68682700 1
O O16 1 0.94141700 0.19351700 0.68682700 1
O O17 1 0.05858300 0.69351700 0.31317300 1
O O18 1 0.55869300 0.80549400 0.19119600 1
O O19 1 0.44130700 0.30549400 0.80880400 1
|
# generated using pymatgen
data_YEr(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32270400
_cell_length_b 5.63606300
_cell_length_c 7.70835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YEr(FeO3)2
_chemical_formula_sum 'Y2 Er2 Fe4 O12'
_cell_volume 231.24370451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72957100 0.06836500 0.00000000 1.0
Y Y1 1 0.27042900 0.56836500 0.00000000 1.0
Er Er2 1 0.76947200 0.93019900 0.50000000 1.0
Er Er3 1 0.23052800 0.43019900 0.50000000 1.0
Fe Fe4 1 0.25049400 0.99980800 0.74869000 1.0
Fe Fe5 1 0.74950600 0.49980800 0.25131000 1.0
Fe Fe6 1 0.25049400 0.99980800 0.25131000 1.0
Fe Fe7 1 0.74950600 0.49980800 0.74869000 1.0
O O8 1 0.86577500 0.45648100 0.00000000 1.0
O O9 1 0.13422500 0.95648100 0.00000000 1.0
O O10 1 0.62809000 0.54731700 0.50000000 1.0
O O11 1 0.37191000 0.04731700 0.50000000 1.0
O O12 1 0.55869300 0.80549400 0.80880400 1.0
O O13 1 0.44130700 0.30549400 0.19119600 1.0
O O14 1 0.94141700 0.19351700 0.31317300 1.0
O O15 1 0.05858300 0.69351700 0.68682700 1.0
O O16 1 0.94141700 0.19351700 0.68682700 1.0
O O17 1 0.05858300 0.69351700 0.31317300 1.0
O O18 1 0.55869300 0.80549400 0.19119600 1.0
O O19 1 0.44130700 0.30549400 0.80880400 1.0
|
[
[
3.883290479984,
0.38530944699499997,
2.6137636187077287e-16
],
[
1.4394135200159996,
3.203340946995,
2.842867198626048e-16
],
[
4.0956716922880005,
5.242660166537,
3.8541780000000005
],
[
1.2270323077119998,
2.424628666537,
3.8541780000000005
],
[
1.3333054157759996,
5.6349808759040005,
5.77116905364
],
[
3.989398584224,
2.816949375904,
1.9371869463600002
],
[
1.3333054157759996,
5.6349808759040005,
1.9371869463600002
],
[
3.989398584224,
2.816949375904,
5.77116905364
],
[
4.608264055599999,
2.572755674303,
4.3971064134198496e-16
],
[
0.7144399443999997,
5.390787174303,
3.7383734244936234e-16
],
[
3.34313715536,
3.0847130929710005,
3.8541780000000005
],
[
1.97956684464,
0.26668159297099997,
3.854178
],
[
2.9737574658719996,
4.5398149301220005,
6.234549166224
],
[
2.348946534128,
1.7217834301219999,
1.4738068337760004
],
[
5.010884031568,
1.090674003571,
2.414048973588
],
[
0.31181996843199977,
3.9087055035710003,
5.2943070264120005
],
[
5.010884031568,
1.090674003571,
5.2943070264120005
],
[
0.31181996843199977,
3.9087055035710003,
2.414048973588
],
[
2.9737574658719996,
4.5398149301220005,
1.4738068337760006
],
[
2.348946534128,
1.7217834301219999,
6.234549166224
]
] |
[
[
5.322704,
0,
3.2592162082044067e-16
],
[
-3.4510932563714143e-16,
5.636063,
3.4510932563714143e-16
],
[
0,
0,
7.708356
]
] |
[
39,
39,
68,
68,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.84523
| 1.5885
| 0.015322
| 26
| 26
|
[
"Er",
"Fe",
"O",
"Y"
] |
mp-1183460
|
mp-1183460
|
Ca2InPb
|
# generated using pymatgen
data_Ca2InPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51292832
_cell_length_b 5.51292832
_cell_length_c 5.51292832
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2InPb
_chemical_formula_sum 'Ca2 In1 Pb1'
_cell_volume 118.47645192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca2InPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79645800
_cell_length_b 7.79645800
_cell_length_c 7.79645800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2InPb
_chemical_formula_sum 'Ca8 In4 Pb4'
_cell_volume 473.90580742
_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 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.50000000 1.0
In In10 1 0.50000000 0.50000000 0.50000000 1.0
In In11 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5914453247875555,
1.125321781044908,
2.75646416
],
[
4.774335974362667,
3.375965343134724,
8.26939248
],
[
3.182890649575111,
2.250643562089816,
5.51292832
],
[
0,
0,
0
]
] |
[
[
4.774335974362668,
0,
2.7564641599999997
],
[
1.5914453247875544,
4.501287124179632,
2.75646416
],
[
0,
0,
5.512928319999999
]
] |
[
20,
20,
49,
82
] |
[
1,
1,
1
] | -0.490927
| 0
| 0.005179
| 225
| 225
|
[
"Ca",
"In",
"Pb"
] |
mp-1209743
|
mp-1209743
|
Pr3RuBr3
|
# generated using pymatgen
data_Pr3RuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25319600
_cell_length_b 9.11687200
_cell_length_c 12.25858036
_cell_angle_alpha 87.09211253
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3RuBr3
_chemical_formula_sum 'Pr6 Ru2 Br6'
_cell_volume 474.72474198
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.31967700 0.37870000 1
Pr Pr1 1 0.75000000 0.68032300 0.62130000 1
Pr Pr2 1 0.25000000 0.89768500 0.38705300 1
Pr Pr3 1 0.75000000 0.10231500 0.61294700 1
Pr Pr4 1 0.25000000 0.87976900 0.83948100 1
Pr Pr5 1 0.75000000 0.12023100 0.16051900 1
Ru Ru6 1 0.25000000 0.88752100 0.62275200 1
Ru Ru7 1 0.75000000 0.11247900 0.37724800 1
Br Br8 1 0.25000000 0.39429200 0.62663100 1
Br Br9 1 0.75000000 0.60570800 0.37336900 1
Br Br10 1 0.25000000 0.88598300 0.11501500 1
Br Br11 1 0.75000000 0.11401700 0.88498500 1
Br Br12 1 0.25000000 0.35382100 0.12580600 1
Br Br13 1 0.75000000 0.64617900 0.87419400 1
|
# generated using pymatgen
data_Pr3RuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11687200
_cell_length_b 4.25319600
_cell_length_c 12.25858036
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.90788747
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3RuBr3
_chemical_formula_sum 'Pr6 Ru2 Br6'
_cell_volume 474.72474211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31967700 0.25000000 0.62130000 1.0
Pr Pr1 1 0.68032300 0.75000000 0.37870000 1.0
Pr Pr2 1 0.89768500 0.25000000 0.61294700 1.0
Pr Pr3 1 0.10231500 0.75000000 0.38705300 1.0
Pr Pr4 1 0.87976900 0.25000000 0.16051900 1.0
Pr Pr5 1 0.12023100 0.75000000 0.83948100 1.0
Ru Ru6 1 0.88752100 0.25000000 0.37724800 1.0
Ru Ru7 1 0.11247900 0.75000000 0.62275200 1.0
Br Br8 1 0.39429200 0.25000000 0.37336900 1.0
Br Br9 1 0.60570800 0.75000000 0.62663100 1.0
Br Br10 1 0.88598300 0.25000000 0.88498500 1.0
Br Br11 1 0.11401700 0.75000000 0.11501500 1.0
Br Br12 1 0.35382100 0.25000000 0.87419400 1.0
Br Br13 1 0.64617900 0.75000000 0.12580600 1.0
|
[
[
3.1898969999999998,
6.1944313710436845,
4.327673092037099
],
[
1.0632989999999998,
2.9107015893937622,
7.468404471063632
],
[
3.189897,
0.9315916788471578,
4.697399330414331
],
[
1.0632989999999996,
8.173541281590289,
7.0986782326864
],
[
3.189897,
1.0947192409663544,
10.235238125419166
],
[
1.0632989999999996,
8.010413719471092,
1.5608394376815675
],
[
3.189897,
1.0241362502570446,
7.582033584258287
],
[
1.0632989999999996,
8.080996710180402,
4.2140439788424455
],
[
3.1898969999999998,
5.515051875200646,
7.401464825462899
],
[
1.0632989999999998,
3.5900810852368013,
4.394612737637834
],
[
3.189897,
1.0381399447501976,
1.3571874387113363
],
[
1.0632989999999996,
8.066993015687249,
10.438890124389395
],
[
3.1898969999999998,
5.883545711242509,
1.2433433659725879
],
[
1.0632989999999998,
3.221587249194938,
10.552734197128144
]
] |
[
[
4.253196,
0,
2.604331433773163e-16
],
[
-5.575285967905391e-16,
9.105132960437446,
-0.4625027968992684
],
[
0,
0,
12.25858036
]
] |
[
59,
59,
59,
59,
59,
59,
44,
44,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.48369
| 0.1918
| 0
| 11
| 11
|
[
"Br",
"Pr",
"Ru"
] |
mp-371
|
mp-371
|
La3Tl
|
# generated using pymatgen
data_La3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08007700
_cell_length_b 5.08007700
_cell_length_c 5.08007700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Tl
_chemical_formula_sum 'La3 Tl1'
_cell_volume 131.10247337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1
La La1 1 0.50000000 0.50000000 0.00000000 1
La La2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08007700
_cell_length_b 5.08007700
_cell_length_c 5.08007700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Tl
_chemical_formula_sum 'La3 Tl1'
_cell_volume 131.10247337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1.0
La La1 1 0.50000000 0.50000000 0.00000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.5553250093680223e-16,
2.5400385,
2.5400385
],
[
2.5400385,
2.5400385,
3.1106500187360446e-16
],
[
2.5400385,
0,
2.5400385
],
[
0,
0,
0
]
] |
[
[
5.080077,
0,
3.1106500187360446e-16
],
[
-3.1106500187360446e-16,
5.080077,
3.1106500187360446e-16
],
[
0,
0,
5.080077
]
] |
[
57,
57,
57,
81
] |
[
1,
1,
1
] | -0.240255
| 0
| 0
| 221
| 221
|
[
"La",
"Tl"
] |
mp-2358
|
mp-2358
|
SmAl2
|
# generated using pymatgen
data_SmAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64137992
_cell_length_b 5.64137992
_cell_length_c 5.64137992
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl2
_chemical_formula_sum 'Sm2 Al4'
_cell_volume 126.95243884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.75000000 0.75000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.12500000 0.62500000 0.12500000 1
Al Al3 1 0.12500000 0.12500000 0.62500000 1
Al Al4 1 0.62500000 0.12500000 0.12500000 1
Al Al5 1 0.12500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_SmAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97811599
_cell_length_b 7.97811599
_cell_length_c 7.97811599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl2
_chemical_formula_sum 'Sm8 Al16'
_cell_volume 507.80975408
_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
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm2 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm4 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm7 1 0.00000000 0.00000000 0.00000000 1.0
Al Al8 1 0.37500000 0.37500000 0.62500000 1.0
Al Al9 1 0.12500000 0.37500000 0.87500000 1.0
Al Al10 1 0.37500000 0.12500000 0.87500000 1.0
Al Al11 1 0.12500000 0.12500000 0.62500000 1.0
Al Al12 1 0.37500000 0.87500000 0.12500000 1.0
Al Al13 1 0.12500000 0.87500000 0.37500000 1.0
Al Al14 1 0.37500000 0.62500000 0.37500000 1.0
Al Al15 1 0.12500000 0.62500000 0.12500000 1.0
Al Al16 1 0.87500000 0.37500000 0.12500000 1.0
Al Al17 1 0.62500000 0.37500000 0.37500000 1.0
Al Al18 1 0.87500000 0.12500000 0.37500000 1.0
Al Al19 1 0.62500000 0.12500000 0.12500000 1.0
Al Al20 1 0.87500000 0.87500000 0.62500000 1.0
Al Al21 1 0.62500000 0.87500000 0.87500000 1.0
Al Al22 1 0.87500000 0.62500000 0.87500000 1.0
Al Al23 1 0.62500000 0.62500000 0.62500000 1.0
|
[
[
1.6285261077064759,
1.1515418540985838,
2.8206899600000015
],
[
3.2570522154129504,
2.3030837081971653,
5.64137992
],
[
5.699841376972663,
4.030396489345039,
9.87241486
],
[
4.885578323119426,
1.727312781147874,
8.46206988
],
[
5.699841376972663,
4.030396489345039,
7.0517249
],
[
3.2570522154129513,
4.030396489345038,
8.46206988
]
] |
[
[
4.885578323119425,
0,
2.8206899599999997
],
[
1.6285261077064763,
4.606167416394329,
2.8206899599999997
],
[
0,
0,
5.64137992
]
] |
[
62,
62,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.514588
| 0
| 0
| 227
| 227
|
[
"Sm",
"Al"
] |
mp-7879
|
mp-7879
|
Sr(AgGe)2
|
# generated using pymatgen
data_Sr(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32684033
_cell_length_b 6.32684033
_cell_length_c 6.32684033
_cell_angle_alpha 138.27522140
_cell_angle_beta 138.27522140
_cell_angle_gamma 60.48174473
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AgGe)2
_chemical_formula_sum 'Sr1 Ag2 Ge2'
_cell_volume 110.99314414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.61380100 0.61380100 0.00000000 1
Ge Ge4 1 0.38619900 0.38619900 0.00000000 1
|
# generated using pymatgen
data_Sr(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50628800
_cell_length_b 4.50628800
_cell_length_c 10.93171401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AgGe)2
_chemical_formula_sum 'Sr2 Ag4 Ge4'
_cell_volume 221.98628872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag3 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.88619900 1.0
Ge Ge7 1 0.00000000 0.00000000 0.61380100 1.0
Ge Ge8 1 0.00000000 0.00000000 0.38619900 1.0
Ge Ge9 1 0.50000000 0.50000000 0.11380100 1.0
|
[
[
0,
0,
0
],
[
3.005234840067915,
1.041548854628561,
1.5586197824779877
],
[
0.5940069956116183,
3.1246465638856833,
1.5586197823228436
],
[
2.2092182379819336,
2.5572149140794616,
-0.5300546464913544
],
[
1.3900235976976,
1.6089805044347825,
3.6472942112921864
]
] |
[
[
4.210848762296063,
0,
-1.60480038244444
],
[
-0.6116069266165298,
4.166195418514244,
-1.6048003827547281
],
[
0,
0,
6.32684033
]
] |
[
38,
47,
47,
32,
32
] |
[
1,
1,
1
] | -0.340889
| 0
| 0
| 139
| 139
|
[
"Sr",
"Ag",
"Ge"
] |
mp-635469
|
mp-635469
|
CeCuSO
|
# generated using pymatgen
data_CeCuSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90974200
_cell_length_b 3.90974200
_cell_length_c 8.52197300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuSO
_chemical_formula_sum 'Ce2 Cu2 S2 O2'
_cell_volume 130.26758240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85055300 1
Ce Ce1 1 0.00000000 0.50000000 0.14944700 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.50000000 0.00000000 0.33432400 1
S S5 1 0.00000000 0.50000000 0.66567600 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CeCuSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90974200
_cell_length_b 3.90974200
_cell_length_c 8.52197300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuSO
_chemical_formula_sum 'Ce2 Cu2 S2 O2'
_cell_volume 130.26758240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85055300 1.0
Ce Ce1 1 0.00000000 0.50000000 0.14944700 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
S S4 1 0.50000000 0.00000000 0.33432400 1.0
S S5 1 0.00000000 0.50000000 0.66567600 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.954871,
0,
7.248389701069
],
[
-1.1970132564479929e-16,
1.954871,
1.2735832989309999
],
[
1.9548709999999998,
1.954871,
4.2609865
],
[
0,
0,
4.2609865
],
[
1.954871,
0,
2.849100101252
],
[
-1.1970132564479929e-16,
1.954871,
5.6728728987479995
],
[
1.9548709999999998,
1.954871,
2.3940265128959857e-16
],
[
0,
0,
0
]
] |
[
[
3.909742,
0,
2.3940265128959857e-16
],
[
-2.3940265128959857e-16,
3.909742,
2.3940265128959857e-16
],
[
0,
0,
8.521973
]
] |
[
58,
58,
29,
29,
16,
16,
8,
8
] |
[
1,
1,
1
] | -2.251284
| 0
| 0.065504
| 129
| 129
|
[
"Ce",
"Cu",
"O",
"S"
] |
mp-30373
|
mp-30373
|
RbAu
|
# generated using pymatgen
data_RbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20203100
_cell_length_b 4.20203100
_cell_length_c 4.20203100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAu
_chemical_formula_sum 'Rb1 Au1'
_cell_volume 74.19553250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_RbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20203100
_cell_length_b 4.20203100
_cell_length_c 4.20203100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAu
_chemical_formula_sum 'Rb1 Au1'
_cell_volume 74.19553250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.1010155,
2.1010155,
2.1010155000000004
],
[
0,
0,
0
]
] |
[
[
4.202031,
0,
2.5730019070339756e-16
],
[
-2.5730019070339756e-16,
4.202031,
2.5730019070339756e-16
],
[
0,
0,
4.202031
]
] |
[
37,
79
] |
[
1,
1,
1
] | -0.273806
| 0.7183
| 0
| 221
| 221
|
[
"Au",
"Rb"
] |
mp-20806
|
mp-20806
|
Gd(CuGe)2
|
# generated using pymatgen
data_Gd(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90122139
_cell_length_b 5.90122139
_cell_length_c 4.10924722
_cell_angle_alpha 70.09712416
_cell_angle_beta 70.09712416
_cell_angle_gamma 40.68779664
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(CuGe)2
_chemical_formula_sum 'Gd1 Cu2 Ge2'
_cell_volume 86.92722436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.24979000 0.24979000 0.22957700 1
Cu Cu2 1 0.75021000 0.75021000 0.77042300 1
Ge Ge3 1 0.62052700 0.62052700 0.39603700 1
Ge Ge4 1 0.37947300 0.37947300 0.60396300 1
|
# generated using pymatgen
data_Gd(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06624001
_cell_length_b 4.10316800
_cell_length_c 4.10924722
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.28911891
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(CuGe)2
_chemical_formula_sum 'Gd2 Cu4 Ge4'
_cell_volume 173.85444879
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.24979000 0.00000000 0.77042300 1.0
Cu Cu3 1 0.25021000 0.50000000 0.22957700 1.0
Cu Cu4 1 0.74979000 0.50000000 0.77042300 1.0
Cu Cu5 1 0.75021000 0.00000000 0.22957700 1.0
Ge Ge6 1 0.12052700 0.50000000 0.60396300 1.0
Ge Ge7 1 0.37947300 0.00000000 0.39603700 1.0
Ge Ge8 1 0.62052700 0.00000000 0.60396300 1.0
Ge Ge9 1 0.87947300 0.50000000 0.39603700 1.0
|
[
[
0,
0,
0
],
[
2.767147418521595,
0.8790119926663907,
1.5617724352384812
],
[
0.5613898946537805,
2.949821003088371,
1.514067985431311
],
[
1.254498512449056,
1.5163595331397288,
3.383381235677055
],
[
2.0740388007263197,
2.3124734626150327,
-0.3075408150072628
]
] |
[
[
3.8472240671926907,
0,
-1.4264833115638038
],
[
-0.5186867540173145,
3.8288329957547615,
-1.3988976577664034
],
[
0,
0,
5.90122139
]
] |
[
64,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.474182
| 0
| 0
| 12
| 12
|
[
"Cu",
"Gd",
"Ge"
] |
mp-30558
|
mp-30558
|
HoCo3
|
# generated using pymatgen
data_HoCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59151391
_cell_length_b 8.59151391
_cell_length_c 8.59151368
_cell_angle_alpha 33.52486956
_cell_angle_beta 33.52486956
_cell_angle_gamma 33.52487412
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCo3
_chemical_formula_sum 'Ho3 Co9'
_cell_volume 172.29680512
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.86027200 0.86027200 0.86027200 1
Ho Ho2 1 0.13972800 0.13972800 0.13972800 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.66508300 0.66508300 0.66508300 1
Co Co5 1 0.33491700 0.33491700 0.33491700 1
Co Co6 1 0.41730000 0.92133100 0.41730000 1
Co Co7 1 0.41730000 0.41730000 0.92133100 1
Co Co8 1 0.92133100 0.41730000 0.41730000 1
Co Co9 1 0.58270000 0.07866900 0.58270000 1
Co Co10 1 0.58270000 0.58270000 0.07866900 1
Co Co11 1 0.07866900 0.58270000 0.58270000 1
|
# generated using pymatgen
data_HoCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95565564
_cell_length_b 4.95565564
_cell_length_c 24.30332127
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCo3
_chemical_formula_sum 'Ho9 Co27'
_cell_volume 516.89044085
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.19360533 1.0
Ho Ho2 1 0.00000000 0.00000000 0.13972800 1.0
Ho Ho3 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho4 1 0.33333333 0.66666667 0.52693867 1.0
Ho Ho5 1 0.66666667 0.33333333 0.47306133 1.0
Ho Ho6 1 0.33333333 0.66666667 0.66666667 1.0
Ho Ho7 1 0.00000000 0.00000000 0.86027200 1.0
Ho Ho8 1 0.33333333 0.66666667 0.80639467 1.0
Co Co9 1 0.33333333 0.66666667 0.16666667 1.0
Co Co10 1 0.33333333 0.66666667 0.33174967 1.0
Co Co11 1 0.33333333 0.66666667 0.00158367 1.0
Co Co12 1 0.16532300 0.83467700 0.25197700 1.0
Co Co13 1 0.16532300 0.33064600 0.25197700 1.0
Co Co14 1 0.66935400 0.83467700 0.25197700 1.0
Co Co15 1 0.50134367 0.49865633 0.08135633 1.0
Co Co16 1 0.50134367 0.00268733 0.08135633 1.0
Co Co17 1 0.99731267 0.49865633 0.08135633 1.0
Co Co18 1 1.00000000 1.00000000 0.50000000 1.0
Co Co19 1 0.00000000 0.00000000 0.66508300 1.0
Co Co20 1 0.00000000 0.00000000 0.33491700 1.0
Co Co21 1 0.83198967 0.16801033 0.58531033 1.0
Co Co22 1 0.83198967 0.66397933 0.58531033 1.0
Co Co23 1 0.33602067 0.16801033 0.58531033 1.0
Co Co24 1 0.16801033 0.83198967 0.41468967 1.0
Co Co25 1 0.16801033 0.33602067 0.41468967 1.0
Co Co26 1 0.66397933 0.83198967 0.41468967 1.0
Co Co27 1 0.66666667 0.33333333 0.83333333 1.0
Co Co28 1 0.66666667 0.33333333 0.99841633 1.0
Co Co29 1 0.66666667 0.33333333 0.66825033 1.0
Co Co30 1 0.49865633 0.50134367 0.91864367 1.0
Co Co31 1 0.49865633 0.99731267 0.91864367 1.0
Co Co32 1 0.00268733 0.50134367 0.91864367 1.0
Co Co33 1 0.83467700 0.16532300 0.74802300 1.0
Co Co34 1 0.83467700 0.66935400 0.74802300 1.0
Co Co35 1 0.33064600 0.16532300 0.74802300 1.0
|
[
[
0,
0,
0
],
[
5.9379247830940525,
3.635795616214267,
6.060479885536705
],
[
0.9644558396555576,
0.5905370044153326,
5.389495786832668
],
[
3.4511903113748055,
2.1131663103148,
5.724987836184686
],
[
4.590656011720179,
2.8108619783261957,
1.9419327587646789
],
[
2.3117246110294314,
1.4154706423034036,
9.508042913604694
],
[
5.272032647374668,
1.763648602588732,
4.010135070017622
],
[
2.8803634338734123,
1.7636486025887317,
3.289758341779658
],
[
3.967708028037266,
3.893851259697289,
4.010135070017622
],
[
1.6303479753749426,
2.462684018040868,
7.439840602351751
],
[
4.022017188876198,
2.462684018040868,
8.160217330589713
],
[
2.934672594712345,
0.3324813609323098,
7.439840602351751
]
] |
[
[
4.745083563315065,
0,
1.4292309961846863
],
[
2.1572970594345455,
4.2263326206295995,
1.4292309961846863
],
[
0,
0,
8.59151368
]
] |
[
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.191448
| 0
| 0
| 166
| 166
|
[
"Co",
"Ho"
] |
mp-1102155
|
mp-1102155
|
ErAlAu
|
# generated using pymatgen
data_ErAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40107300
_cell_length_b 7.16491100
_cell_length_c 7.84053200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlAu
_chemical_formula_sum 'Er4 Al4 Au4'
_cell_volume 247.23781909
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.01172000 0.31033700 1
Er Er1 1 0.25000000 0.51172000 0.18966300 1
Er Er2 1 0.75000000 0.98828000 0.68966300 1
Er Er3 1 0.75000000 0.48828000 0.81033700 1
Al Al4 1 0.25000000 0.16508500 0.92724800 1
Al Al5 1 0.25000000 0.66508500 0.57275200 1
Al Al6 1 0.75000000 0.83491500 0.07275200 1
Al Al7 1 0.75000000 0.33491500 0.42724800 1
Au Au8 1 0.25000000 0.28569100 0.60506400 1
Au Au9 1 0.25000000 0.78569100 0.89493600 1
Au Au10 1 0.75000000 0.71430900 0.39493600 1
Au Au11 1 0.75000000 0.21430900 0.10506400 1
|
# generated using pymatgen
data_ErAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40107300
_cell_length_b 7.16491100
_cell_length_c 7.84053200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAlAu
_chemical_formula_sum 'Er4 Al4 Au4'
_cell_volume 247.23781909
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.01172000 0.68966300 1.0
Er Er1 1 0.25000000 0.51172000 0.81033700 1.0
Er Er2 1 0.75000000 0.98828000 0.31033700 1.0
Er Er3 1 0.75000000 0.48828000 0.18966300 1.0
Al Al4 1 0.25000000 0.16508500 0.07275200 1.0
Al Al5 1 0.25000000 0.66508500 0.42724800 1.0
Al Al6 1 0.75000000 0.83491500 0.92724800 1.0
Al Al7 1 0.75000000 0.33491500 0.57275200 1.0
Au Au8 1 0.25000000 0.28569100 0.39493600 1.0
Au Au9 1 0.25000000 0.78569100 0.10506400 1.0
Au Au10 1 0.75000000 0.71430900 0.60506400 1.0
Au Au11 1 0.75000000 0.21430900 0.89493600 1.0
|
[
[
1.10026825,
0.08397275692,
2.4332071792839995
],
[
1.1002682499999998,
3.6664282569199997,
1.4870588207160003
],
[
3.3008047499999997,
7.08093824308,
5.407324820716001
],
[
3.30080475,
3.49848274308,
6.353473179284
],
[
1.10026825,
1.182819332435,
7.270117615935999
],
[
1.1002682499999998,
4.765274832435001,
4.490680384064
],
[
3.3008047499999997,
5.982091667564999,
0.5704143840640005
],
[
3.30080475,
2.399636167565,
3.349851615936
],
[
1.1002682499999998,
2.0469505885009998,
4.744023654048
],
[
1.1002682499999996,
5.629406088501001,
7.016774345951999
],
[
3.3008047499999997,
5.117960411498999,
3.0965083459520004
],
[
3.30080475,
1.535504911499,
0.8237576540480003
]
] |
[
[
4.401073,
0,
2.6948799811319197e-16
],
[
-4.387242661162831e-16,
7.164911,
4.387242661162831e-16
],
[
0,
0,
7.840532
]
] |
[
68,
68,
68,
68,
13,
13,
13,
13,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.793785
| 0
| 0
| 62
| 62
|
[
"Al",
"Au",
"Er"
] |
mp-1184708
|
mp-1184708
|
GeBr2
|
# generated using pymatgen
data_GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75479400
_cell_length_b 6.75479400
_cell_length_c 4.13004800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeBr2
_chemical_formula_sum 'Ge2 Br4'
_cell_volume 188.44269950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.29750200 0.29750200 0.00000000 1
Br Br3 1 0.70249800 0.70249800 0.00000000 1
Br Br4 1 0.20249800 0.79750200 0.50000000 1
Br Br5 1 0.79750200 0.20249800 0.50000000 1
|
# generated using pymatgen
data_GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75479400
_cell_length_b 6.75479400
_cell_length_c 4.13004800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeBr2
_chemical_formula_sum 'Ge2 Br4'
_cell_volume 188.44269950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.29750200 0.29750200 0.00000000 1.0
Br Br3 1 0.70249800 0.70249800 0.00000000 1.0
Br Br4 1 0.79750200 0.20249800 0.50000000 1.0
Br Br5 1 0.20249800 0.79750200 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.065024,
3.377397,
3.3773970000000006
],
[
-1.230503503823063e-16,
2.009564724588,
2.009564724588
],
[
4.130048,
4.745229275412,
4.745229275412001
],
[
2.065024,
1.3678322754120003,
5.386961724588001
],
[
2.0650239999999997,
5.386961724588001,
1.3678322754120007
]
] |
[
[
4.130048,
0,
2.528925031762464e-16
],
[
-4.1361184254998735e-16,
6.754794,
4.1361184254998735e-16
],
[
0,
0,
6.754794
]
] |
[
32,
32,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.895299
| 1.5269
| 0.032695
| 136
| 136
|
[
"Br",
"Ge"
] |
mp-552028
|
mp-552028
|
Nd2Ti2S2O5
|
# generated using pymatgen
data_Nd2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.01295884
_cell_length_b 12.01295884
_cell_length_c 12.01295884
_cell_angle_alpha 161.47081040
_cell_angle_beta 161.47081040
_cell_angle_gamma 26.32102797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ti2S2O5
_chemical_formula_sum 'Nd2 Ti2 S2 O5'
_cell_volume 175.01305790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33429600 0.33429600 0.00000000 1
Nd Nd1 1 0.66570400 0.66570400 0.00000000 1
Ti Ti2 1 0.07742600 0.07742600 0.00000000 1
Ti Ti3 1 0.92257400 0.92257400 0.00000000 1
S S4 1 0.20358400 0.20358400 0.00000000 1
S S5 1 0.79641600 0.79641600 0.00000000 1
O O6 1 0.40353300 0.90353300 0.50000000 1
O O7 1 0.59646700 0.09646700 0.50000000 1
O O8 1 0.90353300 0.40353300 0.50000000 1
O O9 1 0.09646700 0.59646700 0.50000000 1
O O10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86802800
_cell_length_b 3.86802800
_cell_length_c 23.39490199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ti2S2O5
_chemical_formula_sum 'Nd4 Ti4 S4 O10'
_cell_volume 350.02611531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.66570400 1.0
Nd Nd1 1 0.50000000 0.50000000 0.83429600 1.0
Nd Nd2 1 0.50000000 0.50000000 0.16570400 1.0
Nd Nd3 1 0.00000000 0.00000000 0.33429600 1.0
Ti Ti4 1 0.00000000 0.00000000 0.92257400 1.0
Ti Ti5 1 0.50000000 0.50000000 0.57742600 1.0
Ti Ti6 1 0.50000000 0.50000000 0.42257400 1.0
Ti Ti7 1 0.00000000 0.00000000 0.07742600 1.0
S S8 1 0.00000000 0.00000000 0.79641600 1.0
S S9 1 0.50000000 0.50000000 0.70358400 1.0
S S10 1 0.50000000 0.50000000 0.29641600 1.0
S S11 1 0.00000000 0.00000000 0.20358400 1.0
O O12 1 0.00000000 0.50000000 0.59646700 1.0
O O13 1 0.50000000 0.00000000 0.90353300 1.0
O O14 1 0.50000000 0.00000000 0.59646700 1.0
O O15 1 0.00000000 0.50000000 0.90353300 1.0
O O16 1 0.00000000 0.00000000 0.00000000 1.0
O O17 1 0.50000000 0.00000000 0.09646700 1.0
O O18 1 0.00000000 0.50000000 0.40353300 1.0
O O19 1 0.00000000 0.50000000 0.09646700 1.0
O O20 1 0.50000000 0.00000000 0.40353300 1.0
O O21 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.2422407087831258,
1.275746870810323,
7.615416412767732
],
[
2.4737496374463412,
2.5404725000775223,
3.152084019158142
],
[
0.28771426854716264,
0.2954746010103623,
1.7637998395881327
],
[
3.4282760776823045,
3.520744769877483,
9.003700592337742
],
[
0.7565161786467797,
0.776921204402831,
4.637737020415757
],
[
2.959474167582687,
3.0392981664850143,
6.129763411510118
],
[
1.4487343667527308,
3.448080136836407,
8.8813024693565
],
[
2.2672559794767357,
0.3681392340514378,
1.886197962569374
],
[
3.4083102711320334,
1.5399704513924848,
8.881302469362565
],
[
0.30768007509743334,
2.27624891949536,
1.8861979625633096
],
[
0,
0,
0
]
] |
[
[
3.8175710774940366,
0,
-0.6227292040309985
],
[
-0.10158073126456933,
3.8162193708878456,
-0.622729204043126
],
[
0,
0,
12.01295884
]
] |
[
60,
60,
22,
22,
16,
16,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.275258
| 0.8242
| 0
| 139
| 139
|
[
"Nd",
"Ti",
"S",
"O"
] |
mp-1069771
|
mp-1069771
|
Rb2PdSe2
|
# generated using pymatgen
data_Rb2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70870679
_cell_length_b 6.70870679
_cell_length_c 6.70870679
_cell_angle_alpha 146.43250021
_cell_angle_beta 109.86046369
_cell_angle_gamma 80.03970715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdSe2
_chemical_formula_sum 'Rb2 Pd1 Se2'
_cell_volume 153.45713698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69319200 0.19319200 0.50000000 1
Rb Rb1 1 0.30680800 0.80680800 0.50000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.21058600 0.50000000 0.71058600 1
Se Se4 1 0.78941400 0.50000000 0.28941400 1
|
# generated using pymatgen
data_Rb2PdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87441600
_cell_length_b 7.70929000
_cell_length_c 10.27534600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdSe2
_chemical_formula_sum 'Rb4 Pd2 Se4'
_cell_volume 306.91427423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.00000000 0.30680800 1.0
Rb Rb1 1 0.50000000 0.00000000 0.69319200 1.0
Rb Rb2 1 0.00000000 0.50000000 0.80680800 1.0
Rb Rb3 1 0.00000000 0.50000000 0.19319200 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1.0
Se Se6 1 0.00000000 0.28941400 0.50000000 1.0
Se Se7 1 0.00000000 0.71058600 0.50000000 1.0
Se Se8 1 0.50000000 0.78941400 0.00000000 1.0
Se Se9 1 0.50000000 0.21058600 0.00000000 1.0
|
[
[
1.1265134203522529,
1.891971705674896,
2.9736861983462566
],
[
3.9188483862063697,
4.2746592350922805,
7.132951222052192
],
[
0,
0,
0
],
[
2.1360265854658222,
1.298606143292397,
6.3352935297667745
],
[
2.9093352210927996,
4.86802479747478,
3.771343890631674
]
] |
[
[
3.70937143355148,
0,
1.1187774198295106
],
[
1.3359903730071425,
6.166630940767176,
2.279153210689719
],
[
0,
0,
6.708706789879219
]
] |
[
37,
37,
46,
34,
34
] |
[
1,
1,
1
] | -1.064571
| 1.0384
| 0
| 71
| 71
|
[
"Pd",
"Rb",
"Se"
] |
mp-1103471
|
mp-1103471
|
LaAsS
|
# generated using pymatgen
data_LaAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98028600
_cell_length_b 4.04821300
_cell_length_c 17.76078700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAsS
_chemical_formula_sum 'La4 As4 S4'
_cell_volume 286.18036956
_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 0.25000000 0.78061900 0.14662700 1
La La1 1 0.25000000 0.71938100 0.64662700 1
La La2 1 0.75000000 0.21938100 0.85337300 1
La La3 1 0.75000000 0.28061900 0.35337300 1
As As4 1 0.75000000 0.79926600 0.49750400 1
As As5 1 0.75000000 0.70073400 0.99750400 1
As As6 1 0.25000000 0.20073400 0.50249600 1
As As7 1 0.25000000 0.29926600 0.00249600 1
S S8 1 0.25000000 0.78061200 0.31443800 1
S S9 1 0.25000000 0.71938800 0.81443800 1
S S10 1 0.75000000 0.21938800 0.68556200 1
S S11 1 0.75000000 0.28061200 0.18556200 1
|
# generated using pymatgen
data_LaAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98028600
_cell_length_b 4.04821300
_cell_length_c 17.76078700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAsS
_chemical_formula_sum 'La4 As4 S4'
_cell_volume 286.18036956
_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 0.25000000 0.78061900 0.14662700 1.0
La La1 1 0.25000000 0.71938100 0.64662700 1.0
La La2 1 0.75000000 0.21938100 0.85337300 1.0
La La3 1 0.75000000 0.28061900 0.35337300 1.0
As As4 1 0.75000000 0.79926600 0.49750400 1.0
As As5 1 0.75000000 0.70073400 0.99750400 1.0
As As6 1 0.25000000 0.20073400 0.50249600 1.0
As As7 1 0.25000000 0.29926600 0.00249600 1.0
S S8 1 0.25000000 0.78061200 0.31443800 1.0
S S9 1 0.25000000 0.71938800 0.81443800 1.0
S S10 1 0.75000000 0.21938800 0.68556200 1.0
S S11 1 0.75000000 0.28061200 0.18556200 1.0
|
[
[
0.9950714999999998,
3.1601119838469995,
2.6042109154490003
],
[
0.9950714999999998,
2.912207516153,
11.484604415449
],
[
2.9852145,
0.8881010161529999,
15.156576084551002
],
[
2.9852145,
1.136005483847,
6.276182584551
],
[
2.9852145,
3.235599011658,
8.836062575648
],
[
2.9852145,
2.8367204883419994,
17.716456075648
],
[
0.9950715,
0.8126139883419999,
8.924724424352002
],
[
0.9950714999999999,
1.2114925116579998,
0.04433092435200014
],
[
0.9950714999999998,
3.1600836463559996,
5.584666342706
],
[
0.9950714999999998,
2.912235853644,
14.465059842706001
],
[
2.9852145,
0.8881293536439999,
12.176120657294002
],
[
2.9852145,
1.1359771463559998,
3.2957271572940003
]
] |
[
[
3.980286,
0,
2.437222254795511e-16
],
[
-2.478815546358352e-16,
4.048213,
2.478815546358352e-16
],
[
0,
0,
17.760787
]
] |
[
57,
57,
57,
57,
33,
33,
33,
33,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.82576
| 0.233
| 0
| 62
| 62
|
[
"As",
"La",
"S"
] |
mp-755831
|
mp-755831
|
BrClO
|
# generated using pymatgen
data_BrClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27490670
_cell_length_b 9.27490670
_cell_length_c 9.27490734
_cell_angle_alpha 114.85015621
_cell_angle_beta 114.85015621
_cell_angle_gamma 114.85016031
_symmetry_Int_Tables_number 1
_chemical_formula_structural BrClO
_chemical_formula_sum 'Br6 Cl6 O6'
_cell_volume 452.56611093
_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
Br Br0 1 0.26115500 0.41781400 0.74026900 1
Br Br1 1 0.58218600 0.25973100 0.73884500 1
Br Br2 1 0.25973100 0.73884500 0.58218600 1
Br Br3 1 0.74026900 0.26115500 0.41781400 1
Br Br4 1 0.41781400 0.74026900 0.26115500 1
Br Br5 1 0.73884500 0.58218600 0.25973100 1
Cl Cl6 1 0.86606200 0.62185900 0.91326300 1
Cl Cl7 1 0.08673700 0.13393800 0.37814100 1
Cl Cl8 1 0.62185900 0.91326300 0.86606200 1
Cl Cl9 1 0.37814100 0.08673700 0.13393800 1
Cl Cl10 1 0.91326300 0.86606200 0.62185900 1
Cl Cl11 1 0.13393800 0.37814100 0.08673700 1
O O12 1 0.48620600 0.31327200 0.86167300 1
O O13 1 0.13832700 0.51379400 0.68672800 1
O O14 1 0.68672800 0.13832700 0.51379400 1
O O15 1 0.31327200 0.86167300 0.48620600 1
O O16 1 0.86167300 0.48620600 0.31327200 1
O O17 1 0.51379400 0.68672800 0.13832700 1
|
# generated using pymatgen
data_BrClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.63170809
_cell_length_b 15.63170809
_cell_length_c 6.41593239
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BrClO
_chemical_formula_sum 'Br18 Cl18 O18'
_cell_volume 1357.69832644
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78807567 0.73281033 0.47307933 1.0
Br Br1 1 0.05526533 0.78807567 0.52692067 1.0
Br Br2 1 0.06614367 0.61140133 0.19358733 1.0
Br Br3 1 0.60052300 0.72193200 0.13974600 1.0
Br Br4 1 0.61140133 0.54525767 0.80641267 1.0
Br Br5 1 0.87859100 0.60052300 0.86025400 1.0
Br Br6 1 0.45474233 0.06614367 0.80641267 1.0
Br Br7 1 0.72193200 0.12140900 0.86025400 1.0
Br Br8 1 0.73281033 0.94473467 0.52692067 1.0
Br Br9 1 0.26718967 0.05526533 0.47307933 1.0
Br Br10 1 0.27806800 0.87859100 0.13974600 1.0
Br Br11 1 0.54525767 0.93385633 0.19358733 1.0
Br Br12 1 0.12140900 0.39947700 0.13974600 1.0
Br Br13 1 0.38859867 0.45474233 0.19358733 1.0
Br Br14 1 0.39947700 0.27806800 0.86025400 1.0
Br Br15 1 0.93385633 0.38859867 0.80641267 1.0
Br Br16 1 0.94473467 0.21192433 0.47307933 1.0
Br Br17 1 0.21192433 0.26718967 0.52692067 1.0
Cl Cl18 1 0.06566733 0.88713167 0.80039467 1.0
Cl Cl19 1 0.88713167 0.82146433 0.19960533 1.0
Cl Cl20 1 0.15479767 0.60099933 0.46706133 1.0
Cl Cl21 1 0.51186900 0.73233400 0.86627200 1.0
Cl Cl22 1 0.77953500 0.51186900 0.13372800 1.0
Cl Cl23 1 0.60099933 0.44620167 0.53293867 1.0
Cl Cl24 1 0.73233400 0.22046500 0.13372800 1.0
Cl Cl25 1 0.55379833 0.15479767 0.53293867 1.0
Cl Cl26 1 0.82146433 0.93433267 0.80039467 1.0
Cl Cl27 1 0.17853567 0.06566733 0.19960533 1.0
Cl Cl28 1 0.44620167 0.84520233 0.46706133 1.0
Cl Cl29 1 0.26766600 0.77953500 0.86627200 1.0
Cl Cl30 1 0.39900067 0.55379833 0.46706133 1.0
Cl Cl31 1 0.22046500 0.48813100 0.86627200 1.0
Cl Cl32 1 0.48813100 0.26766600 0.13372800 1.0
Cl Cl33 1 0.84520233 0.39900067 0.53293867 1.0
Cl Cl34 1 0.11286833 0.17853567 0.80039467 1.0
Cl Cl35 1 0.93433267 0.11286833 0.19960533 1.0
O O36 1 0.93248900 0.69204400 0.55371700 1.0
O O37 1 0.69204400 0.75955500 0.44628300 1.0
O O38 1 0.57377833 0.59915567 0.11294967 1.0
O O39 1 0.09288833 0.73417767 0.22038367 1.0
O O40 1 0.97462267 0.57377833 0.88705033 1.0
O O41 1 0.73417767 0.64128933 0.77961633 1.0
O O42 1 0.59915567 0.02537733 0.88705033 1.0
O O43 1 0.35871067 0.09288833 0.77961633 1.0
O O44 1 0.24044500 0.93248900 0.44628300 1.0
O O45 1 0.75955500 0.06751100 0.55371700 1.0
O O46 1 0.64128933 0.90711167 0.22038367 1.0
O O47 1 0.40084433 0.97462267 0.11294967 1.0
O O48 1 0.26582233 0.35871067 0.22038367 1.0
O O49 1 0.02537733 0.42622167 0.11294967 1.0
O O50 1 0.90711167 0.26582233 0.77961633 1.0
O O51 1 0.42622167 0.40084433 0.88705033 1.0
O O52 1 0.30795600 0.24044500 0.55371700 1.0
O O53 1 0.06751100 0.30795600 0.44628300 1.0
|
[
[
-0.4934583694494281,
5.295592858278403,
1.8060204060210263
],
[
0.004445647307006027,
4.071168972654516,
5.405271138784853
],
[
2.119415101401901,
1.224423885623887,
5.055431013452956
],
[
1.0021054786296908,
6.591430202707372,
-1.157682906668638
],
[
3.117074932724587,
3.744685115676742,
-1.5075230320005348
],
[
3.61497894948102,
2.5202612300528564,
2.0917277007632915
],
[
-1.6703928944911857,
5.538282943575177,
5.946873276758181
],
[
1.5230557533693005,
5.907199072398501,
2.7062706918081867
],
[
0.6888413529606119,
0.36891612882332425,
6.627819797928394
],
[
2.43267922707098,
7.446937959507935,
-2.7300716911440763
],
[
1.5984648266622907,
1.9086550159327587,
1.1914774149761302
],
[
4.7919134745227785,
2.2775711447560822,
-2.0491251699738626
],
[
-0.5460936917759722,
3.529631890436308,
3.827623640028799
],
[
-0.6259323588842278,
6.464227177419781,
0.5013856019805549
],
[
1.0859117784732828,
4.881258801347786,
-1.549623904185206
],
[
2.0356088015583094,
2.9345952869834733,
5.447372010969524
],
[
3.7474529389158198,
1.351626910911478,
3.396362504803763
],
[
3.6676142718075644,
4.28622219789495,
0.07012446675551876
]
] |
[
[
6.2430388422765475,
0,
-1.4794101531426564
],
[
-3.121518262244955,
7.815854088331259,
-3.8977484400730296
],
[
0,
0,
9.274906700000003
]
] |
[
35,
35,
35,
35,
35,
35,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.263305
| 1.3811
| 0.060445
| 148
| 148
|
[
"Br",
"Cl",
"O"
] |
mp-1184403
|
mp-1184403
|
Gd2AlCd
|
# generated using pymatgen
data_Gd2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27403371
_cell_length_b 5.27403371
_cell_length_c 5.27403371
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2AlCd
_chemical_formula_sum 'Gd2 Al1 Cd1'
_cell_volume 103.73222802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Gd2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45861000
_cell_length_b 7.45861000
_cell_length_c 7.45861000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2AlCd
_chemical_formula_sum 'Gd8 Al4 Cd4'
_cell_volume 414.92891225
_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 0.75000000 0.25000000 0.75000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.567447173275491,
3.2296728689344274,
7.911050565000001
],
[
1.52248239109183,
1.0765576229781415,
2.6370168549999997
],
[
3.044964782183661,
2.1531152459562843,
5.274033709999999
],
[
0,
0,
0
]
] |
[
[
4.567447173275492,
0,
2.637016855
],
[
1.5224823910918297,
4.306230491912571,
2.6370168550000006
],
[
0,
0,
5.27403371
]
] |
[
64,
64,
13,
48
] |
[
1,
1,
1
] | -0.368424
| 0
| 0.01092
| 225
| 225
|
[
"Al",
"Cd",
"Gd"
] |
mp-11428
|
mp-11428
|
GdPt
|
# generated using pymatgen
data_GdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51925000
_cell_length_b 5.65237900
_cell_length_c 7.20360000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPt
_chemical_formula_sum 'Gd4 Pt4'
_cell_volume 184.01245958
_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 0.25000000 0.14156400 0.18232900 1
Gd Gd1 1 0.75000000 0.85843600 0.81767100 1
Gd Gd2 1 0.75000000 0.64156400 0.31767100 1
Gd Gd3 1 0.25000000 0.35843600 0.68232900 1
Pt Pt4 1 0.25000000 0.65569200 0.04398300 1
Pt Pt5 1 0.75000000 0.34430800 0.95601700 1
Pt Pt6 1 0.75000000 0.15569200 0.45601700 1
Pt Pt7 1 0.25000000 0.84430800 0.54398300 1
|
# generated using pymatgen
data_GdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51925000
_cell_length_b 5.65237900
_cell_length_c 7.20360000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPt
_chemical_formula_sum 'Gd4 Pt4'
_cell_volume 184.01245958
_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 0.25000000 0.14156400 0.18232900 1.0
Gd Gd1 1 0.75000000 0.85843600 0.81767100 1.0
Gd Gd2 1 0.75000000 0.64156400 0.31767100 1.0
Gd Gd3 1 0.25000000 0.35843600 0.68232900 1.0
Pt Pt4 1 0.25000000 0.65569200 0.04398300 1.0
Pt Pt5 1 0.75000000 0.34430800 0.95601700 1.0
Pt Pt6 1 0.75000000 0.15569200 0.45601700 1.0
Pt Pt7 1 0.25000000 0.84430800 0.54398300 1.0
|
[
[
1.1298125,
0.800173380756,
1.3134251844
],
[
3.3894375,
4.852205619244,
5.890174815600001
],
[
3.3894375,
3.626362880756,
2.2883748156
],
[
1.1298124999999999,
2.026016119244,
4.9152251844
],
[
1.1298124999999999,
3.706219691268,
0.31683593880000027
],
[
3.3894375000000005,
1.946159308732,
6.8867640612
],
[
3.3894375000000005,
0.880030191268,
3.2849640612
],
[
1.1298124999999999,
4.772348808732,
3.9186359388
]
] |
[
[
4.51925,
0,
2.7672425235233383e-16
],
[
-3.4610839249588585e-16,
5.652379,
3.4610839249588585e-16
],
[
0,
0,
7.2036
]
] |
[
64,
64,
64,
64,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.229642
| 0
| 0
| 62
| 62
|
[
"Gd",
"Pt"
] |
mp-1024977
|
mp-1024977
|
YbNi4Au
|
# generated using pymatgen
data_YbNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87362884
_cell_length_b 4.87362884
_cell_length_c 4.87362884
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNi4Au
_chemical_formula_sum 'Yb1 Ni4 Au1'
_cell_volume 81.85446162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Ni Ni1 1 0.62500800 0.62500800 0.62500800 1
Ni Ni2 1 0.62500800 0.62500800 0.12497600 1
Ni Ni3 1 0.62500800 0.12497600 0.62500800 1
Ni Ni4 1 0.12497600 0.62500800 0.62500800 1
Au Au5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YbNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89235200
_cell_length_b 6.89235200
_cell_length_c 6.89235200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNi4Au
_chemical_formula_sum 'Yb4 Ni16 Au4'
_cell_volume 327.41784699
_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 0.75000000 0.25000000 0.25000000 1.0
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb2 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb3 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni4 1 0.62500800 0.87499200 0.12500800 1.0
Ni Ni5 1 0.62500800 0.12500800 0.87499200 1.0
Ni Ni6 1 0.87499200 0.87499200 0.37499200 1.0
Ni Ni7 1 0.87499200 0.12500800 0.62500800 1.0
Ni Ni8 1 0.62500800 0.37499200 0.62500800 1.0
Ni Ni9 1 0.62500800 0.62500800 0.37499200 1.0
Ni Ni10 1 0.87499200 0.37499200 0.87499200 1.0
Ni Ni11 1 0.87499200 0.62500800 0.12500800 1.0
Ni Ni12 1 0.12500800 0.87499200 0.62500800 1.0
Ni Ni13 1 0.12500800 0.12500800 0.37499200 1.0
Ni Ni14 1 0.37499200 0.87499200 0.87499200 1.0
Ni Ni15 1 0.37499200 0.12500800 0.12500800 1.0
Ni Ni16 1 0.12500800 0.37499200 0.12500800 1.0
Ni Ni17 1 0.12500800 0.62500800 0.87499200 1.0
Ni Ni18 1 0.37499200 0.37499200 0.37499200 1.0
Ni Ni19 1 0.37499200 0.62500800 0.62500800 1.0
Au Au20 1 0.00000000 0.00000000 0.00000000 1.0
Au Au21 1 0.00000000 0.50000000 0.50000000 1.0
Au Au22 1 0.50000000 0.00000000 0.50000000 1.0
Au Au23 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.220686384056485,
2.9844759634280704,
7.31044326
],
[
4.220776425366012,
1.4922061473037591,
4.873628840000001
],
[
2.8137909227043227,
3.481984127230245,
4.87362884
],
[
2.1102981713734796,
1.4922061473037584,
3.6551436519385607
],
[
2.110298171373479,
1.4922061473037587,
6.09211402806144
],
[
0,
0,
0
]
] |
[
[
4.220686384056485,
0,
2.4368144200000006
],
[
1.406895461352161,
3.97930128457076,
2.43681442
],
[
0,
0,
4.873628839999999
]
] |
[
70,
28,
28,
28,
28,
79
] |
[
1,
1,
1
] | -0.289386
| 0
| 0.039861
| 216
| 216
|
[
"Au",
"Ni",
"Yb"
] |
mp-569335
|
mp-569335
|
Sm2C3
|
# generated using pymatgen
data_Sm2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34163510
_cell_length_b 7.34163510
_cell_length_c 7.34163510
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2C3
_chemical_formula_sum 'Sm8 C12'
_cell_volume 304.61865343
_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 0.10271800 0.50000000 0.00000000 1
Sm Sm1 1 0.00000000 0.10271800 0.50000000 1
Sm Sm2 1 0.39728200 0.39728200 0.39728200 1
Sm Sm3 1 0.60271800 0.50000000 0.00000000 1
Sm Sm4 1 0.50000000 0.00000000 0.10271800 1
Sm Sm5 1 0.00000000 0.60271800 0.50000000 1
Sm Sm6 1 0.50000000 0.00000000 0.60271800 1
Sm Sm7 1 0.89728200 0.89728200 0.89728200 1
C C8 1 0.04638500 0.79638500 0.25000000 1
C C9 1 0.79638500 0.25000000 0.04638500 1
C C10 1 0.20361500 0.95361500 0.25000000 1
C C11 1 0.54638500 0.75000000 0.29638500 1
C C12 1 0.29638500 0.54638500 0.75000000 1
C C13 1 0.95361500 0.25000000 0.20361500 1
C C14 1 0.45361500 0.70361500 0.75000000 1
C C15 1 0.25000000 0.20361500 0.95361500 1
C C16 1 0.25000000 0.04638500 0.79638500 1
C C17 1 0.75000000 0.45361500 0.70361500 1
C C18 1 0.70361500 0.75000000 0.45361500 1
C C19 1 0.75000000 0.29638500 0.54638500 1
|
# generated using pymatgen
data_Sm2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47739000
_cell_length_b 8.47739000
_cell_length_c 8.47739000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2C3
_chemical_formula_sum 'Sm16 C24'
_cell_volume 609.23730750
_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
Sm Sm0 1 0.80135900 0.30135900 0.19864100 1.0
Sm Sm1 1 0.19864100 0.80135900 0.30135900 1.0
Sm Sm2 1 0.19864100 0.19864100 0.19864100 1.0
Sm Sm3 1 0.05135900 0.55135900 0.94864100 1.0
Sm Sm4 1 0.30135900 0.19864100 0.80135900 1.0
Sm Sm5 1 0.94864100 0.05135900 0.55135900 1.0
Sm Sm6 1 0.55135900 0.94864100 0.05135900 1.0
Sm Sm7 1 0.44864100 0.44864100 0.44864100 1.0
Sm Sm8 1 0.30135900 0.80135900 0.69864100 1.0
Sm Sm9 1 0.69864100 0.30135900 0.80135900 1.0
Sm Sm10 1 0.69864100 0.69864100 0.69864100 1.0
Sm Sm11 1 0.55135900 0.05135900 0.44864100 1.0
Sm Sm12 1 0.80135900 0.69864100 0.30135900 1.0
Sm Sm13 1 0.44864100 0.55135900 0.05135900 1.0
Sm Sm14 1 0.05135900 0.44864100 0.55135900 1.0
Sm Sm15 1 0.94864100 0.94864100 0.94864100 1.0
C C16 1 0.75000000 0.29638500 0.50000000 1.0
C C17 1 0.29638500 0.50000000 0.75000000 1.0
C C18 1 0.75000000 0.45361500 0.50000000 1.0
C C19 1 0.04638500 0.50000000 0.25000000 1.0
C C20 1 0.25000000 0.04638500 0.50000000 1.0
C C21 1 0.45361500 0.50000000 0.75000000 1.0
C C22 1 0.25000000 0.20361500 0.50000000 1.0
C C23 1 0.50000000 0.75000000 0.45361500 1.0
C C24 1 0.50000000 0.75000000 0.29638500 1.0
C C25 1 0.50000000 0.25000000 0.20361500 1.0
C C26 1 0.20361500 0.50000000 0.25000000 1.0
C C27 1 0.50000000 0.25000000 0.04638500 1.0
C C28 1 0.25000000 0.79638500 0.00000000 1.0
C C29 1 0.79638500 0.00000000 0.25000000 1.0
C C30 1 0.25000000 0.95361500 0.00000000 1.0
C C31 1 0.54638500 0.00000000 0.75000000 1.0
C C32 1 0.75000000 0.54638500 0.00000000 1.0
C C33 1 0.95361500 0.00000000 0.25000000 1.0
C C34 1 0.75000000 0.70361500 0.00000000 1.0
C C35 1 0.00000000 0.25000000 0.95361500 1.0
C C36 1 0.00000000 0.25000000 0.79638500 1.0
C C37 1 0.00000000 0.75000000 0.70361500 1.0
C C38 1 0.70361500 0.00000000 0.75000000 1.0
C C39 1 0.00000000 0.75000000 0.54638500 1.0
|
[
[
5.191319965214157,
2.9972099787014375,
-2.916699476611963
],
[
1.3749453189468066,
3.6129448078859463,
0.972233158383871
],
[
0.710989338915823,
5.994419957402876,
3.4194448584879495
],
[
-1.7304399884047192,
2.9972099787014375,
3.2013297744730544
],
[
3.105385307351525,
5.378685128218367,
-1.474978541887384
],
[
3.1053853073515265,
0.6157348291845078,
2.195839008112617
],
[
1.374945318946807,
2.3814751495169295,
4.643050708383871
],
[
-2.7498906378936145,
5.994419957402875,
4.643050709030459
],
[
3.300347059085132,
3.2752611484255696,
2.6742395288916554
],
[
5.896007041692211,
1.2205538196265866,
2.6742395284847733
],
[
2.7561929003313845,
4.217763798328024,
3.4437897201589536
],
[
3.300347059085132,
2.719158808977305,
-0.9965780211083444
],
[
-1.0257529119266657,
4.773866137776289,
1.4506336795697918
],
[
5.351852882938463,
0.2780511697241327,
3.443789719752073
],
[
-1.5699070706804135,
5.716368787678744,
2.22018387083709
],
[
-0.5441541587537482,
1.498604989350719,
1.4506336794942989
],
[
0.5441541587537477,
1.498604989350719,
2.2201838705057013
],
[
-0.5441541587537486,
4.495814968052157,
-2.2201838705057018
],
[
2.756192900331383,
1.776656159074851,
-0.22702782984104553
],
[
0.5441541587537473,
4.495814968052157,
-1.450633679494299
]
] |
[
[
6.921759953618876,
0,
-2.447211701085018
],
[
-3.460879976809439,
5.994419957402876,
-2.4472116994574913
],
[
0,
0,
7.3416351
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.206799
| 0
| 0
| 220
| 220
|
[
"C",
"Sm"
] |
mp-1216949
|
mp-1216949
|
TiCoSn
|
# generated using pymatgen
data_TiCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20804902
_cell_length_b 4.20804902
_cell_length_c 4.20804902
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoSn
_chemical_formula_sum 'Ti1 Co1 Sn1'
_cell_volume 52.68989998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.75000000 0.75000000 0.75000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95108000
_cell_length_b 5.95108000
_cell_length_c 5.95108000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCoSn
_chemical_formula_sum 'Ti4 Co4 Sn4'
_cell_volume 210.75959941
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.75000000 0.75000000 0.25000000 1.0
Co Co5 1 0.75000000 0.25000000 0.75000000 1.0
Co Co6 1 0.25000000 0.75000000 0.75000000 1.0
Co Co7 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.4295182344601405,
1.7179288186031334,
4.20804902
],
[
1.2147591172300705,
0.858964409301567,
2.1040245100000003
],
[
0,
0,
0
]
] |
[
[
3.644277351690211,
0,
2.1040245100000003
],
[
1.2147591172300702,
3.435857637206267,
2.10402451
],
[
0,
0,
4.208049019999999
]
] |
[
22,
27,
50
] |
[
1,
1,
1
] | -0.324475
| 0
| 0.069511
| 216
| 216
|
[
"Co",
"Sn",
"Ti"
] |
mp-567082
|
mp-567082
|
Ti4As3
|
# generated using pymatgen
data_Ti4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66120760
_cell_length_b 6.66120760
_cell_length_c 6.66120760
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4As3
_chemical_formula_sum 'Ti8 As6'
_cell_volume 227.52913489
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.14863200 0.50000000 1
Ti Ti1 1 0.35136800 0.35136800 0.35136800 1
Ti Ti2 1 0.64863200 0.50000000 0.00000000 1
Ti Ti3 1 0.50000000 0.00000000 0.14863200 1
Ti Ti4 1 0.85136800 0.85136800 0.85136800 1
Ti Ti5 1 0.50000000 0.00000000 0.64863200 1
Ti Ti6 1 0.00000000 0.64863200 0.50000000 1
Ti Ti7 1 0.14863200 0.50000000 0.00000000 1
As As8 1 0.87500000 0.25000000 0.12500000 1
As As9 1 0.37500000 0.62500000 0.75000000 1
As As10 1 0.12500000 0.87500000 0.25000000 1
As As11 1 0.62500000 0.75000000 0.37500000 1
As As12 1 0.25000000 0.12500000 0.87500000 1
As As13 1 0.75000000 0.37500000 0.62500000 1
|
# generated using pymatgen
data_Ti4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69170000
_cell_length_b 7.69170000
_cell_length_c 7.69170000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4As3
_chemical_formula_sum 'Ti16 As12'
_cell_volume 455.05827021
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.17568400 0.82431600 0.32431600 1.0
Ti Ti1 1 0.17568400 0.17568400 0.17568400 1.0
Ti Ti2 1 0.07431600 0.57431600 0.92568400 1.0
Ti Ti3 1 0.32431600 0.17568400 0.82431600 1.0
Ti Ti4 1 0.42568400 0.42568400 0.42568400 1.0
Ti Ti5 1 0.57431600 0.92568400 0.07431600 1.0
Ti Ti6 1 0.92568400 0.07431600 0.57431600 1.0
Ti Ti7 1 0.82431600 0.32431600 0.17568400 1.0
Ti Ti8 1 0.67568400 0.32431600 0.82431600 1.0
Ti Ti9 1 0.67568400 0.67568400 0.67568400 1.0
Ti Ti10 1 0.57431600 0.07431600 0.42568400 1.0
Ti Ti11 1 0.82431600 0.67568400 0.32431600 1.0
Ti Ti12 1 0.92568400 0.92568400 0.92568400 1.0
Ti Ti13 1 0.07431600 0.42568400 0.57431600 1.0
Ti Ti14 1 0.42568400 0.57431600 0.07431600 1.0
Ti Ti15 1 0.32431600 0.82431600 0.67568400 1.0
As As16 1 0.37500000 0.50000000 0.75000000 1.0
As As17 1 0.25000000 0.12500000 0.50000000 1.0
As As18 1 0.75000000 0.37500000 0.50000000 1.0
As As19 1 0.12500000 0.50000000 0.25000000 1.0
As As20 1 0.50000000 0.75000000 0.37500000 1.0
As As21 1 0.50000000 0.25000000 0.12500000 1.0
As As22 1 0.87500000 0.00000000 0.25000000 1.0
As As23 1 0.75000000 0.62500000 0.00000000 1.0
As As24 1 0.25000000 0.87500000 0.00000000 1.0
As As25 1 0.62500000 0.00000000 0.75000000 1.0
As As26 1 0.00000000 0.25000000 0.87500000 1.0
As As27 1 0.00000000 0.75000000 0.62500000 1.0
|
[
[
1.1033388707918155,
3.5278142483456194,
0.7801783971593137
],
[
0.9334456355930469,
5.43885323009907,
3.0005809305192783
],
[
4.710185065765019,
2.7194266150495348,
0.990068607264856
],
[
2.6734005593801546,
4.630465596802986,
-1.440224136420135
],
[
-2.2066777415836323,
5.4388532300990695,
4.110782197678175
],
[
1.1033388707918155,
1.9110389817534503,
4.110782197159312
],
[
2.6734005593801555,
0.8083876332960845,
1.8903796635798658
],
[
4.710185065765019,
2.7194266150495348,
-2.3405351927351434
],
[
5.102700487912105,
0.6798566537623838,
2.7755031658667946
],
[
-1.1775462664412553,
4.758996576336686,
1.6653019001845863
],
[
2.7476079550295944,
3.3992832688119186,
2.775503166235967
],
[
2.747607955029594,
2.039569961287151,
-0.5551006337640335
],
[
-2.220446049250313e-16,
1.3597133075247676,
1.6653019
],
[
-1.2212453270876722e-15,
4.079139922574303,
-1.6653019000000004
]
] |
[
[
6.280246754353359,
0,
-2.220402534317791
],
[
-3.1401233771766806,
5.43885323009907,
-2.2204025328411046
],
[
0,
0,
6.6612076
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.894645
| 0
| 0.002388
| 220
| 220
|
[
"As",
"Ti"
] |
mp-865438
|
mp-865438
|
LuTlRh2
|
# generated using pymatgen
data_LuTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69202260
_cell_length_b 4.69202260
_cell_length_c 4.69202260
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTlRh2
_chemical_formula_sum 'Lu1 Tl1 Rh2'
_cell_volume 73.04076092
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 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_LuTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63552200
_cell_length_b 6.63552200
_cell_length_c 6.63552200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTlRh2
_chemical_formula_sum 'Lu4 Tl4 Rh8'
_cell_volume 292.16304313
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl7 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
],
[
2.708940511153807,
1.9155102052678106,
4.6920226
],
[
1.3544702555769037,
0.9577551026339046,
2.3460112999999994
],
[
4.063410766730711,
2.873265307901715,
7.0380338999999985
]
] |
[
[
4.063410766730712,
0,
2.3460112999999994
],
[
1.3544702555769033,
3.8310204105356203,
2.3460112999999994
],
[
0,
0,
4.6920226
]
] |
[
71,
81,
45,
45
] |
[
1,
1,
1
] | -0.595421
| 0
| 0
| 225
| 225
|
[
"Lu",
"Rh",
"Tl"
] |
mp-11738
|
mp-11738
|
Na3PS3O
|
# generated using pymatgen
data_Na3PS3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57406163
_cell_length_b 7.57406163
_cell_length_c 5.97102100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.10009146
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3PS3O
_chemical_formula_sum 'Na6 P2 S6 O2'
_cell_volume 336.12799454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91545800 0.68163600 0.25329100 1
Na Na1 1 0.63089400 0.36910600 0.70518900 1
Na Na2 1 0.36910600 0.63089400 0.20518900 1
Na Na3 1 0.31836400 0.08454200 0.25329100 1
Na Na4 1 0.08454200 0.31836400 0.75329100 1
Na Na5 1 0.68163600 0.91545800 0.75329100 1
P P6 1 0.79425000 0.20575000 0.14557000 1
P P7 1 0.20575000 0.79425000 0.64557000 1
S S8 1 0.04502500 0.31075200 0.27116200 1
S S9 1 0.62090900 0.37909100 0.23121800 1
S S10 1 0.37909100 0.62090900 0.73121800 1
S S11 1 0.95497500 0.68924800 0.77116200 1
S S12 1 0.68924800 0.95497500 0.27116200 1
S S13 1 0.31075200 0.04502500 0.77116200 1
O O14 1 0.80304600 0.19695400 0.88721600 1
O O15 1 0.19695400 0.80304600 0.38721500 1
|
# generated using pymatgen
data_Na3PS3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62517800
_cell_length_b 11.69707600
_cell_length_c 5.97102100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3PS3O
_chemical_formula_sum 'Na12 P4 S12 O4'
_cell_volume 672.25598855
_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 0.79854700 0.11691100 0.74670900 1.0
Na Na1 1 0.50000000 0.13089400 0.29481100 1.0
Na Na2 1 0.50000000 0.86910600 0.79481100 1.0
Na Na3 1 0.20145300 0.11691100 0.74670900 1.0
Na Na4 1 0.20145300 0.88308900 0.24670900 1.0
Na Na5 1 0.79854700 0.88308900 0.24670900 1.0
Na Na6 1 0.29854700 0.61691100 0.74670900 1.0
Na Na7 1 0.00000000 0.63089400 0.29481100 1.0
Na Na8 1 0.00000000 0.36910600 0.79481100 1.0
Na Na9 1 0.70145300 0.61691100 0.74670900 1.0
Na Na10 1 0.70145300 0.38308900 0.24670900 1.0
Na Na11 1 0.29854700 0.38308900 0.24670900 1.0
P P12 1 0.50000000 0.29425000 0.85443000 1.0
P P13 1 0.50000000 0.70575000 0.35443000 1.0
P P14 1 0.00000000 0.79425000 0.85443000 1.0
P P15 1 0.00000000 0.20575000 0.35443000 1.0
S S16 1 0.17788850 0.86713650 0.72883800 1.0
S S17 1 0.50000000 0.12090900 0.76878200 1.0
S S18 1 0.50000000 0.87909100 0.26878200 1.0
S S19 1 0.82211150 0.13286350 0.22883800 1.0
S S20 1 0.82211150 0.86713650 0.72883800 1.0
S S21 1 0.17788850 0.13286350 0.22883800 1.0
S S22 1 0.67788850 0.36713650 0.72883800 1.0
S S23 1 0.00000000 0.62090900 0.76878200 1.0
S S24 1 0.00000000 0.37909100 0.26878200 1.0
S S25 1 0.32211150 0.63286350 0.22883800 1.0
S S26 1 0.32211150 0.36713650 0.72883800 1.0
S S27 1 0.67788850 0.63286350 0.22883800 1.0
O O28 1 0.50000000 0.30304600 0.11278400 1.0
O O29 1 0.50000000 0.69695400 0.61278400 1.0
O O30 1 0.00000000 0.80304600 0.11278400 1.0
O O31 1 0.00000000 0.19695400 0.61278400 1.0
|
[
[
4.458615119889001,
5.06617013014423,
5.939783850313401
],
[
1.7603226720310001,
2.7433319133041927,
4.240205167101459
],
[
4.745833172031,
4.689036873180427,
1.8756713591728877
],
[
4.458615119889,
0.6283473219469828,
2.2880306717341465
],
[
1.4731046198889997,
2.3661986563403894,
0.17609267596094624
],
[
1.4731046198889988,
6.804021464537638,
3.8278458545402017
],
[
5.101819473030001,
1.5292098778192105,
5.715676864535949
],
[
2.1163089730299998,
5.90315890866541,
0.4001996617384
],
[
4.351907003598,
2.309623465137669,
-0.11211181246220402
],
[
4.590413466422,
2.817544115637241,
4.150018183465209
],
[
1.604902966421999,
4.614824670847379,
1.9658583428091383
],
[
1.366396503597999,
5.122745321346951,
6.2279883387365516
],
[
4.351907003598,
7.09772638187315,
3.8278765109238346
],
[
1.3663965035979992,
0.3346424046114701,
2.2880000153505127
],
[
0.673435632464,
1.4638347619732919,
5.795124506805799
],
[
3.6589521034849994,
5.968534024511328,
0.32075201946854875
]
] |
[
[
5.971021,
0,
3.656195877645814e-16
],
[
-4.551013322225544e-16,
7.43236878648462,
-1.4581851037256537
],
[
0,
0,
7.57406163
]
] |
[
11,
11,
11,
11,
11,
11,
15,
15,
16,
16,
16,
16,
16,
16,
8,
8
] |
[
1,
1,
1
] | -1.500919
| 2.8394
| 0
| 36
| 36
|
[
"Na",
"P",
"S",
"O"
] |
mp-865129
|
mp-865129
|
Lu2MgGe2
|
# generated using pymatgen
data_Lu2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14528100
_cell_length_b 7.14528100
_cell_length_c 4.17127900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgGe2
_chemical_formula_sum 'Lu4 Mg2 Ge4'
_cell_volume 212.96481857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67689700 0.17689700 0.50000000 1
Lu Lu1 1 0.32310300 0.82310300 0.50000000 1
Lu Lu2 1 0.17689700 0.32310300 0.50000000 1
Lu Lu3 1 0.82310300 0.67689700 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.87496400 0.37496400 0.00000000 1
Ge Ge7 1 0.12503600 0.62503600 0.00000000 1
Ge Ge8 1 0.37496400 0.12503600 0.00000000 1
Ge Ge9 1 0.62503600 0.87496400 0.00000000 1
|
# generated using pymatgen
data_Lu2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14528100
_cell_length_b 7.14528100
_cell_length_c 4.17127900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgGe2
_chemical_formula_sum 'Lu4 Mg2 Ge4'
_cell_volume 212.96481857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17689700 0.67689700 0.50000000 1.0
Lu Lu1 1 0.82310300 0.32310300 0.50000000 1.0
Lu Lu2 1 0.32310300 0.17689700 0.50000000 1.0
Lu Lu3 1 0.67689700 0.82310300 0.50000000 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.37496400 0.87496400 0.00000000 1.0
Ge Ge7 1 0.62503600 0.12503600 0.00000000 1.0
Ge Ge8 1 0.12503600 0.37496400 0.00000000 1.0
Ge Ge9 1 0.87496400 0.62503600 0.00000000 1.0
|
[
[
2.0856394999999996,
4.836619273057001,
1.2639787730570007
],
[
2.0856395,
2.308661726943,
5.881302226943
],
[
2.0856395,
1.263978773057,
2.3086617269430003
],
[
2.0856394999999996,
5.881302226943,
4.836619273057001
],
[
4.171279,
3.5726405,
3.5726405000000003
],
[
0,
0,
0
],
[
4.171279,
6.251863644884,
2.679223144884001
],
[
4.171279,
0.8934173551160001,
4.466057855116001
],
[
4.171279,
2.6792231448840003,
0.8934173551160004
],
[
4.171279,
4.466057855116001,
6.251863644884
]
] |
[
[
4.171279,
0,
2.554171737850286e-16
],
[
-4.3752227528291993e-16,
7.145281,
4.3752227528291993e-16
],
[
0,
0,
7.145281
]
] |
[
71,
71,
71,
71,
12,
12,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.719506
| 0
| 0
| 127
| 127
|
[
"Ge",
"Lu",
"Mg"
] |
mp-1184078
|
mp-1184078
|
Dy2MgGa
|
# generated using pymatgen
data_Dy2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16747555
_cell_length_b 5.16747555
_cell_length_c 5.16747555
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgGa
_chemical_formula_sum 'Dy2 Mg1 Ga1'
_cell_volume 97.57089583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30791401
_cell_length_b 7.30791401
_cell_length_c 7.30791401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgGa
_chemical_formula_sum 'Dy8 Mg4 Ga4'
_cell_volume 390.28358427
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.4917216999116547,
1.0548065296506561,
2.5837377749999995
],
[
4.475165099734963,
3.164419588951966,
7.751213325
],
[
0,
0,
0
],
[
2.983443399823309,
2.109613059301311,
5.16747555
]
] |
[
[
4.475165099734964,
0,
2.5837377750000003
],
[
1.4917216999116538,
4.219226118602621,
2.5837377750000003
],
[
0,
0,
5.167475549999999
]
] |
[
66,
66,
12,
31
] |
[
1,
1,
1
] | -0.335985
| 0
| 0.037466
| 225
| 225
|
[
"Dy",
"Ga",
"Mg"
] |
mp-769662
|
mp-769662
|
Li2TiFe2O5
|
# generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33269900
_cell_length_b 5.07492882
_cell_length_c 9.59739048
_cell_angle_alpha 92.34835834
_cell_angle_beta 90.01160555
_cell_angle_gamma 115.15652873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 190.81599761
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30700700 0.10534800 0.90121000 1
Li Li1 1 0.69299300 0.89465200 0.09879000 1
Li Li2 1 0.09510700 0.69478400 0.29834400 1
Li Li3 1 0.90489300 0.30521600 0.70165600 1
Ti Ti4 1 0.35649700 0.28842000 0.19412000 1
Ti Ti5 1 0.64350300 0.71158000 0.80588000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1
Fe Fe8 1 0.20833200 0.91744400 0.60566900 1
Fe Fe9 1 0.79166800 0.08255600 0.39433100 1
O O10 1 0.50000000 0.50000000 0.00000000 1
O O11 1 0.78287100 0.07486400 0.89853900 1
O O12 1 0.21712900 0.92513600 0.10146100 1
O O13 1 0.59350000 0.67558300 0.29103800 1
O O14 1 0.92288900 0.29803700 0.19537500 1
O O15 1 0.30586200 0.10470100 0.37833900 1
O O16 1 0.00000000 0.50000000 0.50000000 1
O O17 1 0.40650000 0.32441700 0.70896200 1
O O18 1 0.69413800 0.89529900 0.62166100 1
O O19 1 0.07711100 0.70196300 0.80462500 1
|
# generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33269900
_cell_length_b 5.07492882
_cell_length_c 9.59739048
_cell_angle_alpha 92.34835834
_cell_angle_beta 90.01160555
_cell_angle_gamma 115.15652873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 190.81599754
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30700700 0.10534800 0.90121000 1.0
Li Li1 1 0.69299300 0.89465200 0.09879000 1.0
Li Li2 1 0.09510700 0.69478400 0.29834400 1.0
Li Li3 1 0.90489300 0.30521600 0.70165600 1.0
Ti Ti4 1 0.35649700 0.28842000 0.19412000 1.0
Ti Ti5 1 0.64350300 0.71158000 0.80588000 1.0
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe8 1 0.20833200 0.91744400 0.60566900 1.0
Fe Fe9 1 0.79166800 0.08255600 0.39433100 1.0
O O10 1 0.50000000 0.50000000 0.00000000 1.0
O O11 1 0.78287100 0.07486400 0.89853900 1.0
O O12 1 0.21712900 0.92513600 0.10146100 1.0
O O13 1 0.59350000 0.67558300 0.29103800 1.0
O O14 1 0.92288900 0.29803700 0.19537500 1.0
O O15 1 0.30586200 0.10470100 0.37833900 1.0
O O16 1 0.00000000 0.50000000 0.50000000 1.0
O O17 1 0.40650000 0.32441700 0.70896200 1.0
O O18 1 0.69413800 0.89529900 0.62166100 1.0
O O19 1 0.07711100 0.70196300 0.80462500 1.0
|
[
[
1.1028956320649195,
0.4834253298867591,
8.627088171172486
],
[
1.0724461147913256,
4.105416697363489,
0.7614789297975828
],
[
-1.0868272446746297,
3.188254019061036,
2.7187630053784844
],
[
3.262168991530875,
1.4005880081892117,
6.669804095591585
],
[
0.922369210400446,
1.3235138174995165,
1.8027568559353098
],
[
1.2529725364557998,
3.2653282097507312,
7.585810245034761
],
[
-1.078678582130786,
2.294421013625124,
-0.103972884467168
],
[
1.0876708734281226,
2.294421013625124,
4.694283550485035
],
[
-1.0766145566577967,
4.2100055848485765,
5.621880462330492
],
[
3.251956303514042,
0.37883644240167147,
3.766686638639578
],
[
1.0876708734281226,
2.294421013625124,
-0.10441168951496478
],
[
3.230435942500438,
0.34353906952806257,
8.607374936970071
],
[
-1.0550941956441933,
4.245302957722185,
0.7811921639999979
],
[
1.113982978645099,
3.1001436632958046,
2.6521998425125397
],
[
3.3556279082175853,
1.367644711275582,
1.812304695190605
],
[
1.099330501896967,
0.48045634909512824,
3.6090265592804673
],
[
-1.078678582130786,
2.294421013625124,
4.694722355532832
],
[
1.0613587682111463,
1.4886983639544438,
6.7363672584575305
],
[
1.0760112449592782,
4.10838567815512,
5.779540541689602
],
[
-1.18028616136134,
3.2211973159746656,
7.576262405779465
]
] |
[
[
4.332698911117817,
0,
-0.0008776100955935689
],
[
-2.157357164261572,
4.588842027250248,
-0.207945768934336
],
[
0,
0,
9.59739048
]
] |
[
3,
3,
3,
3,
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.321398
| 1.3166
| 0.060385
| 2
| 2
|
[
"Fe",
"Li",
"O",
"Ti"
] |
mp-1522340
|
mp-1522340
|
KSrTbSbO6
|
# generated using pymatgen
data_KSrTbSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98762197
_cell_length_b 5.98762197
_cell_length_c 5.98762197
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrTbSbO6
_chemical_formula_sum 'K1 Sr1 Tb1 Sb1 O6'
_cell_volume 151.79173410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76432268 0.23567732 0.23567732 1
O O5 1 0.23567732 0.76432268 0.76432268 1
O O6 1 0.76432268 0.23567732 0.76432268 1
O O7 1 0.23567732 0.76432268 0.23567732 1
O O8 1 0.76432268 0.76432268 0.23567732 1
O O9 1 0.23567732 0.23567732 0.76432268 1
|
# generated using pymatgen
data_KSrTbSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46777620
_cell_length_b 8.46777620
_cell_length_c 8.46777620
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrTbSbO6
_chemical_formula_sum 'K4 Sr4 Tb4 Sb4 O24'
_cell_volume 607.16693562
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.75000000 0.75000000 1.0
K K2 1 0.25000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Tb Tb8 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb9 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb10 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb11 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.23567732 1.0
O O17 1 0.00000000 0.00000000 0.76432268 1.0
O O18 1 0.00000000 0.73567732 0.50000000 1.0
O O19 1 0.00000000 0.26432268 0.50000000 1.0
O O20 1 0.76432268 0.00000000 0.00000000 1.0
O O21 1 0.73567732 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73567732 1.0
O O23 1 0.00000000 0.50000000 0.26432268 1.0
O O24 1 0.00000000 0.23567732 0.00000000 1.0
O O25 1 0.00000000 0.76432268 0.00000000 1.0
O O26 1 0.76432268 0.50000000 0.50000000 1.0
O O27 1 0.73567732 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73567732 1.0
O O29 1 0.50000000 0.00000000 0.26432268 1.0
O O30 1 0.50000000 0.73567732 0.00000000 1.0
O O31 1 0.50000000 0.26432268 0.00000000 1.0
O O32 1 0.26432268 0.00000000 0.50000000 1.0
O O33 1 0.23567732 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23567732 1.0
O O35 1 0.50000000 0.50000000 0.76432268 1.0
O O36 1 0.50000000 0.23567732 0.50000000 1.0
O O37 1 0.50000000 0.76432268 0.50000000 1.0
O O38 1 0.26432268 0.50000000 0.00000000 1.0
O O39 1 0.23567732 0.50000000 0.50000000 1.0
|
[
[
5.185432734277826,
3.666654649794551,
8.981432955
],
[
1.728477578092606,
1.2222182165981827,
2.9938109849999983
],
[
3.456955156185217,
2.444436433196367,
5.987621969999999
],
[
0,
0,
0
],
[
2.5432035046625217,
3.7366764114205764,
4.40495768406272
],
[
4.370706807707912,
1.1521964549721573,
7.5702862559372806
],
[
4.370706807707912,
1.1521964549721573,
4.404957684062721
],
[
2.5432035046625217,
3.7366764114205773,
7.57028625593728
],
[
5.284458459230607,
3.7366764114205764,
5.987621969999999
],
[
1.6294518531398265,
1.1521964549721577,
5.98762197
]
] |
[
[
5.185432734277826,
0,
2.9938109850000005
],
[
1.7284775780926087,
4.888872866392735,
2.9938109850000005
],
[
0,
0,
5.98762197
]
] |
[
19,
38,
65,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.649673
| 0
| 0.024758
| 216
| 216
|
[
"K",
"O",
"Sb",
"Sr",
"Tb"
] |
mp-1105702
|
mp-1105702
|
Zr4NbGa3
|
# generated using pymatgen
data_Zr4NbGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10871879
_cell_length_b 8.10871879
_cell_length_c 8.10871879
_cell_angle_alpha 96.22595943
_cell_angle_beta 96.22595943
_cell_angle_gamma 141.54533339
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NbGa3
_chemical_formula_sum 'Zr8 Nb2 Ga6'
_cell_volume 313.07389145
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71985600 0.58121200 0.30106800 1
Zr Zr1 1 0.28014400 0.41878800 0.69893200 1
Zr Zr2 1 0.78014400 0.08121200 0.86135700 1
Zr Zr3 1 0.21985600 0.91878800 0.13864300 1
Zr Zr4 1 0.58121200 0.28014400 0.86135700 1
Zr Zr5 1 0.41878800 0.71985600 0.13864300 1
Zr Zr6 1 0.08121200 0.21985600 0.30106800 1
Zr Zr7 1 0.91878800 0.78014400 0.69893200 1
Nb Nb8 1 0.75000000 0.25000000 0.50000000 1
Nb Nb9 1 0.25000000 0.75000000 0.50000000 1
Ga Ga10 1 0.15840900 0.65840900 0.81681800 1
Ga Ga11 1 0.84159100 0.34159100 0.18318200 1
Ga Ga12 1 0.34159100 0.15840900 0.50000000 1
Ga Ga13 1 0.65840900 0.84159100 0.50000000 1
Ga Ga14 1 0.25000000 0.25000000 0.00000000 1
Ga Ga15 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Zr4NbGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82779799
_cell_length_b 10.82779799
_cell_length_c 5.34068000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4NbGa3
_chemical_formula_sum 'Zr16 Nb4 Ga12'
_cell_volume 626.14778199
_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 0.58121200 0.71985600 0.00000000 1.0
Zr Zr1 1 0.41878800 0.28014400 0.00000000 1.0
Zr Zr2 1 0.58121200 0.28014400 0.50000000 1.0
Zr Zr3 1 0.41878800 0.71985600 0.50000000 1.0
Zr Zr4 1 0.78014400 0.08121200 0.50000000 1.0
Zr Zr5 1 0.21985600 0.91878800 0.50000000 1.0
Zr Zr6 1 0.21985600 0.08121200 0.00000000 1.0
Zr Zr7 1 0.78014400 0.91878800 0.00000000 1.0
Zr Zr8 1 0.08121200 0.21985600 0.50000000 1.0
Zr Zr9 1 0.91878800 0.78014400 0.50000000 1.0
Zr Zr10 1 0.08121200 0.78014400 0.00000000 1.0
Zr Zr11 1 0.91878800 0.21985600 0.00000000 1.0
Zr Zr12 1 0.28014400 0.58121200 0.00000000 1.0
Zr Zr13 1 0.71985600 0.41878800 0.00000000 1.0
Zr Zr14 1 0.71985600 0.58121200 0.50000000 1.0
Zr Zr15 1 0.28014400 0.41878800 0.50000000 1.0
Nb Nb16 1 0.50000000 0.00000000 0.25000000 1.0
Nb Nb17 1 0.50000000 0.00000000 0.75000000 1.0
Nb Nb18 1 0.00000000 0.50000000 0.75000000 1.0
Nb Nb19 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga20 1 0.65840900 0.15840900 0.00000000 1.0
Ga Ga21 1 0.34159100 0.84159100 0.00000000 1.0
Ga Ga22 1 0.65840900 0.84159100 0.50000000 1.0
Ga Ga23 1 0.34159100 0.15840900 0.50000000 1.0
Ga Ga24 1 0.00000000 0.00000000 0.75000000 1.0
Ga Ga25 1 0.00000000 0.00000000 0.25000000 1.0
Ga Ga26 1 0.15840900 0.65840900 0.50000000 1.0
Ga Ga27 1 0.84159100 0.34159100 0.50000000 1.0
Ga Ga28 1 0.15840900 0.34159100 0.00000000 1.0
Ga Ga29 1 0.84159100 0.65840900 0.00000000 1.0
Ga Ga30 1 0.50000000 0.50000000 0.25000000 1.0
Ga Ga31 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
2.171811617697047,
2.305099861315974,
1.8816919445277533
],
[
5.392348675059568,
5.351309525652997,
8.865192957780883
],
[
3.2804931128320414,
6.594901820331433,
6.811586664283109
],
[
4.283667179924574,
1.061507566637538,
3.9352982380255255
],
[
4.283662136520237,
6.594901820331433,
3.93529647902811
],
[
3.280498156236379,
1.0615075666375382,
6.811588423280525
],
[
5.392348675406837,
2.3050998613159743,
8.865192957901998
],
[
2.1718116173497783,
5.351309525652996,
1.8816919444066365
],
[
5.0427735286498825,
3.8282046934844853,
5.8131368032564925
],
[
2.5213867641067336,
3.8282046934844853,
4.933748099052142
],
[
6.303466910644929,
6.253893002645221,
6.252831155262224
],
[
1.2606933821116875,
1.4025163843237498,
4.494053747046411
],
[
4.580900858347339,
3.8282046934844858,
3.0830605520327126
],
[
2.983259434409276,
3.8282046934844853,
7.663824350275923
],
[
3.782080145941892,
7.6564093869689716,
1.3190830560021096
],
[
6.303466910485041,
7.656409386968971,
10.307190550206458
]
] |
[
[
5.042773529086298,
0,
1.7587774084087031
],
[
2.5213867636703173,
7.6564093869689716,
0.8793887038999338
],
[
0,
0,
8.108718789999998
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
41,
41,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.505442
| 0
| 0
| 140
| 140
|
[
"Ga",
"Nb",
"Zr"
] |
mp-1104706
|
mp-1104706
|
NaCaSiO4
|
# generated using pymatgen
data_NaCaSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42326529
_cell_length_b 5.42326529
_cell_length_c 7.20702100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.54021741
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaSiO4
_chemical_formula_sum 'Na2 Ca2 Si2 O8'
_cell_volume 189.63414901
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68181500 0.31818500 0.75000000 1
Na Na1 1 0.31818500 0.68181500 0.25000000 1
Ca Ca2 1 0.99627300 0.99627300 0.00000000 1
Ca Ca3 1 0.00372700 0.00372700 0.50000000 1
Si Si4 1 0.35555200 0.64444800 0.75000000 1
Si Si5 1 0.64444800 0.35555200 0.25000000 1
O O6 1 0.69288300 0.77981200 0.74431800 1
O O7 1 0.77981200 0.69288300 0.25568200 1
O O8 1 0.30711700 0.22018800 0.24431800 1
O O9 1 0.22018800 0.30711700 0.75568200 1
O O10 1 0.27396300 0.76996000 0.93742800 1
O O11 1 0.76996000 0.27396300 0.06257200 1
O O12 1 0.72603700 0.23004000 0.43742800 1
O O13 1 0.23004000 0.72603700 0.56257200 1
|
# generated using pymatgen
data_NaCaSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70435800
_cell_length_b 9.22537400
_cell_length_c 7.20702100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaSiO4
_chemical_formula_sum 'Na4 Ca4 Si4 O16'
_cell_volume 379.26829801
_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 0.50000000 0.81818500 0.75000000 1.0
Na Na1 1 0.50000000 0.18181500 0.25000000 1.0
Na Na2 1 0.00000000 0.31818500 0.75000000 1.0
Na Na3 1 0.00000000 0.68181500 0.25000000 1.0
Ca Ca4 1 0.99627300 0.00000000 0.00000000 1.0
Ca Ca5 1 0.00372700 0.00000000 0.50000000 1.0
Ca Ca6 1 0.49627300 0.50000000 0.00000000 1.0
Ca Ca7 1 0.50372700 0.50000000 0.50000000 1.0
Si Si8 1 0.50000000 0.14444800 0.75000000 1.0
Si Si9 1 0.50000000 0.85555200 0.25000000 1.0
Si Si10 1 0.00000000 0.64444800 0.75000000 1.0
Si Si11 1 0.00000000 0.35555200 0.25000000 1.0
O O12 1 0.73634750 0.04346450 0.74431800 1.0
O O13 1 0.73634750 0.95653550 0.25568200 1.0
O O14 1 0.26365250 0.95653550 0.24431800 1.0
O O15 1 0.26365250 0.04346450 0.75568200 1.0
O O16 1 0.52196150 0.24799850 0.93742800 1.0
O O17 1 0.52196150 0.75200150 0.06257200 1.0
O O18 1 0.47803850 0.75200150 0.43742800 1.0
O O19 1 0.47803850 0.24799850 0.56257200 1.0
O O20 1 0.23634750 0.54346450 0.74431800 1.0
O O21 1 0.23634750 0.45653550 0.25568200 1.0
O O22 1 0.76365250 0.45653550 0.24431800 1.0
O O23 1 0.76365250 0.54346450 0.75568200 1.0
O O24 1 0.02196150 0.74799850 0.93742800 1.0
O O25 1 0.02196150 0.25200150 0.06257200 1.0
O O26 1 0.97803850 0.25200150 0.43742800 1.0
O O27 1 0.97803850 0.74799850 0.56257200 1.0
|
[
[
0.07338985987869204,
3.3080073187299175,
1.8017552500000003
],
[
2.9266201388473436,
1.5437593903186038,
5.405265750000001
],
[
2.9888289614607833,
4.833684174523897,
7.207021000000001
],
[
0.011181037265251936,
0.018082534524623838,
3.6035105
],
[
2.63341920428688,
1.7250553569356195,
1.8017552500000003
],
[
0.36659079443915626,
3.1267113521129017,
5.405265750000001
],
[
2.5500949563417024,
3.3617066726656666,
1.8427055433220003
],
[
1.8680047687321377,
3.7834659009165454,
5.364315456678001
],
[
0.44991504238433405,
1.4900600363828544,
5.446216043322
],
[
1.132005229993898,
1.0683008081319758,
1.7608049566780004
],
[
3.511815053325111,
1.32920456291106,
0.4509577180119993
],
[
-0.3800356154250311,
3.7356662952989996,
6.756063281988001
],
[
-0.5118050545990752,
3.522562146137462,
4.054468218012001
],
[
3.3800456141510673,
1.1161004137495218,
3.1525527819880006
]
] |
[
[
5.42326529,
0,
3.320792239162721e-16
],
[
-2.4232552912739638,
4.851766709048522,
3.320792239162721e-16
],
[
0,
0,
7.207021
]
] |
[
11,
11,
20,
20,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.816371
| 0
| 0.078761
| 20
| 20
|
[
"Ca",
"Na",
"O",
"Si"
] |
mp-1205963
|
mp-1205963
|
LuAgGe
|
# generated using pymatgen
data_LuAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10481811
_cell_length_b 7.10481811
_cell_length_c 4.13422700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000099
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAgGe
_chemical_formula_sum 'Lu3 Ag3 Ge3'
_cell_volume 180.73026026
_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 0.58641200 0.00000000 0.00000000 1
Lu Lu1 1 0.00000000 0.58641200 0.00000000 1
Lu Lu2 1 0.41358800 0.41358800 0.00000000 1
Ag Ag3 1 0.25398200 0.00000000 0.50000000 1
Ag Ag4 1 0.00000000 0.25398200 0.50000000 1
Ag Ag5 1 0.74601800 0.74601800 0.50000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LuAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10481811
_cell_length_b 7.10481811
_cell_length_c 4.13422700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAgGe
_chemical_formula_sum 'Lu3 Ag3 Ge3'
_cell_volume 180.73026225
_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 0.58641200 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.58641200 0.00000000 1.0
Lu Lu2 1 0.41358800 0.41358800 0.00000000 1.0
Ag Ag3 1 0.25398200 0.00000000 0.50000000 1.0
Ag Ag4 1 0.00000000 0.25398200 0.50000000 1.0
Ag Ag5 1 0.74601800 0.74601800 0.50000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.134227000000001,
2.5447874886152673,
1.4692338002101129
],
[
4.134227000000003,
6.15295291114652,
0.6139416488367169
],
[
1.3814109197253685e-15,
3.6081654225312527,
-2.083175236416035
],
[
2.067113500000002,
4.590213624867705,
2.65016117770619
],
[
2.0671135000000023,
6.15295291114652,
-1.7479130354705832
],
[
2.0671135000000005,
1.5627392862788156,
6.202570180395187
],
[
2.067113500000002,
4.101968607431014,
7.087693115554243e-8
],
[
2.067113500000001,
2.0509843037155076,
3.552409090438466
],
[
0,
0,
0
]
] |
[
[
4.134227,
0,
2.5314839312492824e-16
],
[
2.3557002921587016e-15,
6.15295291114652,
-3.552408948684603
],
[
0,
0,
7.10481811
]
] |
[
71,
71,
71,
47,
47,
47,
32,
32,
32
] |
[
1,
1,
1
] | -0.610744
| 0
| 0
| 189
| 189
|
[
"Ag",
"Ge",
"Lu"
] |
mp-1224598
|
mp-1224598
|
Ge4(Mo3W)3
|
# generated using pymatgen
data_Ge4(Mo3W)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97234900
_cell_length_b 4.98063200
_cell_length_c 9.97369601
_cell_angle_alpha 89.99489553
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge4(Mo3W)3
_chemical_formula_sum 'Ge4 Mo9 W3'
_cell_volume 247.00297481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.50000000 0.50014700 0.24986100 1
Ge Ge1 1 0.50000000 0.50015500 0.74979200 1
Ge Ge2 1 0.00000000 0.99967600 0.00017900 1
Ge Ge3 1 0.00000000 0.99997400 0.50014800 1
Mo Mo4 1 0.50000000 0.25018800 0.49972600 1
Mo Mo5 1 0.75037700 0.00024400 0.25013000 1
Mo Mo6 1 0.75015200 0.00024600 0.75037900 1
Mo Mo7 1 0.00000000 0.49951800 0.12504600 1
Mo Mo8 1 0.00000000 0.49996900 0.62496900 1
Mo Mo9 1 0.50000000 0.74976900 0.99975900 1
Mo Mo10 1 0.50000000 0.74974700 0.49973400 1
Mo Mo11 1 0.24962300 0.00024400 0.25013000 1
Mo Mo12 1 0.24984800 0.00024600 0.75037900 1
W W13 1 0.00000000 0.49999700 0.37504500 1
W W14 1 0.00000000 0.49946800 0.87497200 1
W W15 1 0.50000000 0.25041000 0.99975000 1
|
# generated using pymatgen
data_Ge4(Mo3W)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98063200
_cell_length_b 4.97234900
_cell_length_c 9.97369601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00510447
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge4(Mo3W)3
_chemical_formula_sum 'Ge4 Mo9 W3'
_cell_volume 247.00297457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.49985300 0.50000000 0.24986100 1.0
Ge Ge1 1 0.49984500 0.50000000 0.74979200 1.0
Ge Ge2 1 0.00032400 0.00000000 0.00017900 1.0
Ge Ge3 1 0.00002600 0.00000000 0.50014800 1.0
Mo Mo4 1 0.74981200 0.50000000 0.49972600 1.0
Mo Mo5 1 0.99975600 0.24962300 0.25013000 1.0
Mo Mo6 1 0.99975400 0.24984800 0.75037900 1.0
Mo Mo7 1 0.50048200 0.00000000 0.12504600 1.0
Mo Mo8 1 0.50003100 0.00000000 0.62496900 1.0
Mo Mo9 1 0.25023100 0.50000000 0.99975900 1.0
Mo Mo10 1 0.25025300 0.50000000 0.49973400 1.0
Mo Mo11 1 0.99975600 0.75037700 0.25013000 1.0
Mo Mo12 1 0.99975400 0.75015200 0.75037900 1.0
W W13 1 0.50000300 0.00000000 0.37504500 1.0
W W14 1 0.50053200 0.00000000 0.87497200 1.0
W W15 1 0.74959000 0.50000000 0.99975000 1.0
|
[
[
2.4861745,
2.491048143018283,
2.4922595857561505
],
[
2.4861745,
2.491087988074125,
7.478419409281249
],
[
-3.0487693847304903e-16,
4.9790182554727815,
0.0022288713677181327
],
[
-3.049678212467327e-16,
4.9805024838028915,
4.988767824021026
],
[
2.4861745,
1.2460943538708784,
4.984226226600376
],
[
3.731136325573,
0.0012152742031771879,
2.494720691249846
],
[
3.7300175470480004,
0.0012252354671376568,
7.484052147443783
],
[
-1.5234087699632732e-16,
2.4879153255027155,
1.2473924391658884
],
[
-1.5247842105985524e-16,
2.490161590525801,
6.233472669692438
],
[
2.4861744999999997,
3.7343234591883485,
9.971625039422717
],
[
2.4861744999999997,
3.7342138852847837,
4.98452768226055
],
[
1.2412126744270002,
0.0012152742031771879,
2.494720691249846
],
[
1.242331452952,
0.0012252354671376568,
7.484052147443783
],
[
-1.524869603808725e-16,
2.490301048221248,
3.740806680513458
],
[
-1.523256282087965e-16,
2.487666293903704,
8.72692637097497
],
[
2.4861745,
1.2472000541704904,
9.971313698811244
]
] |
[
[
4.972349,
0,
3.0446856435467713e-16
],
[
-3.049757506162487e-16,
4.980631980234377,
0.00044372354835780104
],
[
0,
0,
9.97369601
]
] |
[
32,
32,
32,
32,
42,
42,
42,
42,
42,
42,
42,
42,
42,
74,
74,
74
] |
[
1,
1,
1
] | -0.068109
| 0
| 0.05547
| 6
| 6
|
[
"Ge",
"Mo",
"W"
] |
mp-19199
|
mp-19199
|
BaSm2NiO5
|
# generated using pymatgen
data_BaSm2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83947290
_cell_length_b 5.92142241
_cell_length_c 6.82485942
_cell_angle_alpha 115.70977459
_cell_angle_beta 106.33696405
_cell_angle_gamma 90.00000188
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSm2NiO5
_chemical_formula_sum 'Ba1 Sm2 Ni1 O5'
_cell_volume 132.81585542
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.79726700 0.29726800 0.59453400 1
Sm Sm2 1 0.20273400 0.70273300 0.40546700 1
Ni Ni3 1 0.49999900 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.00000000 1
O O5 1 0.35320700 0.59431600 0.70641600 1
O O6 1 0.64679200 0.40568600 0.29358500 1
O O7 1 0.64679200 0.88790000 0.29358500 1
O O8 1 0.35320900 0.11210100 0.70641600 1
|
# generated using pymatgen
data_BaSm2NiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83947290
_cell_length_b 5.92142241
_cell_length_c 11.68375038
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSm2NiO5
_chemical_formula_sum 'Ba2 Sm4 Ni2 O10'
_cell_volume 265.63171073
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.29726700 1.0
Sm Sm3 1 0.00000000 0.50000000 0.20273300 1.0
Sm Sm4 1 0.00000000 0.50000000 0.79726700 1.0
Sm Sm5 1 0.50000000 0.00000000 0.70273300 1.0
Ni Ni6 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.24110800 0.35320800 1.0
O O10 1 0.50000000 0.25889200 0.14679200 1.0
O O11 1 0.50000000 0.74110800 0.14679200 1.0
O O12 1 0.00000000 0.75889200 0.35320800 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
O O14 1 0.50000000 0.74110800 0.85320800 1.0
O O15 1 0.00000000 0.75889200 0.64679200 1.0
O O16 1 0.00000000 0.24110800 0.64679200 1.0
O O17 1 0.50000000 0.25889200 0.85320800 1.0
|
[
[
0,
0,
0
],
[
0.21782519403652953,
3.7117137576378068,
0.7431237761516304
],
[
2.71365596738284,
1.5701051918335536,
2.4329515696922397
],
[
1.465746107385264,
2.64090947473568,
5.000469099083782
],
[
-0.37648277025564336,
2.64090947473568,
5.540464970745238
],
[
1.714518615338582,
4.68972704523562,
-0.9756876114679898
],
[
1.216969162016019,
0.5920971860546893,
4.1517582285441
],
[
0.8538786368639099,
3.139064228955072,
2.9130524057779454
],
[
2.0776025245554592,
2.142754720516289,
0.2630229400659247
]
] |
[
[
3.6844503863810427,
0,
-1.0799895833437463
],
[
-0.7529655405112867,
5.28181894947136,
-2.5687885933758756
],
[
0,
0,
6.824859267433176
]
] |
[
56,
62,
62,
28,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.056464
| 2.2387
| 0
| 71
| 71
|
[
"Ba",
"Ni",
"O",
"Sm"
] |
mp-781081
|
mp-781081
|
VOF3
|
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40026800
_cell_length_b 5.52082100
_cell_length_c 5.58380628
_cell_angle_alpha 60.90652385
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V2 O2 F6'
_cell_volume 145.47054858
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05153000 0.27594600 0.70524500 1
V V1 1 0.55153000 0.72405400 0.29475500 1
O O2 1 0.21997300 0.49214900 0.43927200 1
O O3 1 0.71997300 0.50785100 0.56072800 1
F F4 1 0.89686400 0.06015500 0.60090600 1
F F5 1 0.27899500 0.01875400 0.90434600 1
F F6 1 0.39686400 0.93984500 0.39909400 1
F F7 1 0.55263900 0.57512100 0.07785400 1
F F8 1 0.05263900 0.42487900 0.92214600 1
F F9 1 0.77899500 0.98124600 0.09565400 1
|
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52082100
_cell_length_b 5.40026800
_cell_length_c 5.58380628
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.09347615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V2 O2 F6'
_cell_volume 145.47054859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72405400 0.94847000 0.70524500 1.0
V V1 1 0.27594600 0.44847000 0.29475500 1.0
O O2 1 0.50785100 0.78002700 0.43927200 1.0
O O3 1 0.49214900 0.28002700 0.56072800 1.0
F F4 1 0.93984500 0.10313600 0.60090600 1.0
F F5 1 0.98124600 0.72100500 0.90434600 1.0
F F6 1 0.06015500 0.60313600 0.39909400 1.0
F F7 1 0.42487900 0.44736100 0.07785400 1.0
F F8 1 0.57512100 0.94736100 0.92214600 1.0
F F9 1 0.01875400 0.22100500 0.09565400 1.0
|
[
[
5.12199218996,
3.493014414008848,
1.994285481997489
],
[
2.42185818996,
1.3312313107697578,
0.9050995007772881
],
[
4.212354847236,
2.44999801557454,
1.089523712011033
],
[
1.512220847236,
2.3742477092040657,
1.8098612707637434
],
[
0.5569620404479997,
4.534043223204549,
0.8324027623990403
],
[
3.8936202293399993,
4.7337718204561074,
2.4156152138758182
],
[
3.257096040448,
0.2902025015740568,
2.0669822203757366
],
[
2.415869292748,
2.0497206992982098,
-0.7058325822206355
],
[
5.116003292747999,
2.774525025480396,
3.6052175649954132
],
[
1.1934862293400006,
0.0904739043224982,
0.4837697688989581
]
] |
[
[
5.400268,
0,
3.3067104603689393e-16
],
[
-2.953998542575211e-16,
4.8242457247786055,
-2.684421297225223
],
[
0,
0,
5.58380628
]
] |
[
23,
23,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.691685
| 3.1159
| 0.022392
| 4
| 4
|
[
"F",
"O",
"V"
] |
mp-1206495
|
mp-1206495
|
Pb2BrOF
|
# generated using pymatgen
data_Pb2BrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22567166
_cell_length_b 7.22567166
_cell_length_c 5.93846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.71834697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb2BrOF
_chemical_formula_sum 'Pb4 Br2 O2 F2'
_cell_volume 231.42833598
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.40145200 0.59854800 0.21910300 1
Pb Pb1 1 0.59854800 0.40145200 0.78089700 1
Pb Pb2 1 0.09854800 0.90145200 0.21910300 1
Pb Pb3 1 0.90145200 0.09854800 0.78089700 1
Br Br4 1 0.75000000 0.25000000 0.22905500 1
Br Br5 1 0.25000000 0.75000000 0.77094500 1
O O6 1 0.25000000 0.25000000 0.00000000 1
O O7 1 0.75000000 0.75000000 0.00000000 1
F F8 1 0.25000000 0.25000000 0.50000000 1
F F9 1 0.75000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Pb2BrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91032200
_cell_length_b 13.18747200
_cell_length_c 5.93846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb2BrOF
_chemical_formula_sum 'Pb8 Br4 O4 F4'
_cell_volume 462.85667162
_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
Pb Pb0 1 0.00000000 0.59854800 0.21910300 1.0
Pb Pb1 1 0.50000000 0.90145200 0.78089700 1.0
Pb Pb2 1 0.00000000 0.90145200 0.21910300 1.0
Pb Pb3 1 0.50000000 0.59854800 0.78089700 1.0
Pb Pb4 1 0.50000000 0.09854800 0.21910300 1.0
Pb Pb5 1 0.00000000 0.40145200 0.78089700 1.0
Pb Pb6 1 0.50000000 0.40145200 0.21910300 1.0
Pb Pb7 1 0.00000000 0.09854800 0.78089700 1.0
Br Br8 1 0.50000000 0.75000000 0.22905500 1.0
Br Br9 1 0.00000000 0.75000000 0.77094500 1.0
Br Br10 1 0.00000000 0.25000000 0.22905500 1.0
Br Br11 1 0.50000000 0.25000000 0.77094500 1.0
O O12 1 0.25000000 0.00000000 0.00000000 1.0
O O13 1 0.75000000 0.00000000 0.00000000 1.0
O O14 1 0.75000000 0.50000000 0.00000000 1.0
O O15 1 0.25000000 0.50000000 0.00000000 1.0
F F16 1 0.25000000 0.00000000 0.50000000 1.0
F F17 1 0.75000000 0.00000000 0.50000000 1.0
F F18 1 0.75000000 0.50000000 0.50000000 1.0
F F19 1 0.25000000 0.50000000 0.50000000 1.0
|
[
[
2.1652004053436382,
1.30113440138,
4.83112759717493
],
[
3.2282224829310215,
4.6373255986199995,
-0.02266417458739823
],
[
0.5315110387936917,
1.30113440138,
1.1859399441188354
],
[
4.861911849480968,
4.6373255986199995,
3.6225234784686955
],
[
4.045067166205993,
1.3602339553,
1.799929651940648
],
[
1.3483557220686664,
4.578226044699999,
3.008533770646883
],
[
1.3483557220686666,
5.93846,
6.621369600646883
],
[
4.045067166205996,
5.93846,
5.4127654819406485
],
[
1.3483557220686655,
2.9692299999999996,
6.621369600646883
],
[
4.045067166205994,
2.9692299999999996,
5.4127654819406485
]
] |
[
[
5.3934228882746575,
0,
-2.4172082374124684
],
[
2.2735802075829733e-15,
5.93846,
3.636258015432296e-16
],
[
0,
0,
7.22567166
]
] |
[
82,
82,
82,
82,
35,
35,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.855444
| 2.3355
| 0
| 67
| 67
|
[
"Br",
"F",
"O",
"Pb"
] |
mp-2540
|
mp-2540
|
VTc
|
# generated using pymatgen
data_VTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02595700
_cell_length_b 3.02595700
_cell_length_c 3.02595700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VTc
_chemical_formula_sum 'V1 Tc1'
_cell_volume 27.70692038
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1
Tc Tc1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_VTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02595700
_cell_length_b 3.02595700
_cell_length_c 3.02595700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VTc
_chemical_formula_sum 'V1 Tc1'
_cell_volume 27.70692038
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.5129785,
1.5129785,
1.5129785000000002
],
[
0,
0,
0
]
] |
[
[
3.025957,
0,
1.8528642772037638e-16
],
[
-1.8528642772037638e-16,
3.025957,
1.8528642772037638e-16
],
[
0,
0,
3.025957
]
] |
[
23,
43
] |
[
1,
1,
1
] | -0.372414
| 0
| 0
| 221
| 221
|
[
"V",
"Tc"
] |
mp-571270
|
mp-571270
|
NbSe2
|
# generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47998662
_cell_length_b 3.47998662
_cell_length_c 26.39680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001184
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb4 Se8'
_cell_volume 276.84525011
_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 0.00000000 0.00000000 0.50000000 1
Nb Nb1 1 0.66666700 0.33333300 0.00000000 1
Nb Nb2 1 0.66666700 0.33333300 0.24993000 1
Nb Nb3 1 0.66666700 0.33333300 0.75007000 1
Se Se4 1 0.00000000 0.00000000 0.31379400 1
Se Se5 1 0.00000000 0.00000000 0.06379700 1
Se Se6 1 0.00000000 0.00000000 0.68620600 1
Se Se7 1 0.33333300 0.66666700 0.18615500 1
Se Se8 1 0.33333300 0.66666700 0.43634200 1
Se Se9 1 0.33333300 0.66666700 0.56365800 1
Se Se10 1 0.00000000 0.00000000 0.93620300 1
Se Se11 1 0.33333300 0.66666700 0.81384500 1
|
# generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47998662
_cell_length_b 3.47998662
_cell_length_c 26.39680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb4 Se8'
_cell_volume 276.84528269
_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 0.00000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.66666667 0.33333333 0.00000000 1.0
Nb Nb2 1 0.66666667 0.33333333 0.24993000 1.0
Nb Nb3 1 0.66666667 0.33333333 0.75007000 1.0
Se Se4 1 0.00000000 0.00000000 0.31379400 1.0
Se Se5 1 0.00000000 0.00000000 0.06379700 1.0
Se Se6 1 0.00000000 0.00000000 0.68620600 1.0
Se Se7 1 0.33333333 0.66666667 0.18615500 1.0
Se Se8 1 0.33333333 0.66666667 0.43634200 1.0
Se Se9 1 0.33333333 0.66666667 0.56365800 1.0
Se Se10 1 0.00000000 0.00000000 0.93620300 1.0
Se Se11 1 0.33333333 0.66666667 0.81384500 1.0
|
[
[
0,
0,
13.198402
],
[
-5.728745624994823e-16,
2.009171331688075,
4.706584163502676e-16
],
[
-5.728745624994823e-16,
2.009171331688075,
19.79945077628
],
[
-5.728745624994823e-16,
2.009171331688075,
6.59735322372
],
[
0,
0,
18.113645285624
],
[
0,
0,
24.712767095212
],
[
0,
0,
8.283158714376
],
[
1.7399929986081133,
1.0045856658440375,
21.482906951380002
],
[
1.7399929986081133,
1.0045856658440375,
14.878769749032001
],
[
1.7399929986081133,
1.0045856658440375,
11.518034250968004
],
[
0,
0,
1.6840369047879997
],
[
1.7399929986081133,
1.0045856658440375,
4.91389704862
]
] |
[
[
3.479985997216226,
0,
9.857998015249411e-16
],
[
-1.7399929986081133,
3.013756997532112,
2.1308772376293083e-16
],
[
0,
0,
26.396804
]
] |
[
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.140127
| 0
| 0.015877
| 187
| 187
|
[
"Nb",
"Se"
] |
mp-1080140
|
mp-1080140
|
SnPS3
|
# generated using pymatgen
data_SnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76218930
_cell_length_b 6.76218930
_cell_length_c 7.20177709
_cell_angle_alpha 81.07238483
_cell_angle_beta 81.07238483
_cell_angle_gamma 120.11632686
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPS3
_chemical_formula_sum 'Sn2 P2 S6'
_cell_volume 270.74323568
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66692700 0.33307300 0.00000000 1
Sn Sn1 1 0.33307300 0.66692700 0.00000000 1
P P2 1 0.05470700 0.05470700 0.83519600 1
P P3 1 0.94529300 0.94529300 0.16480400 1
S S4 1 0.79160100 0.79160100 0.75040400 1
S S5 1 0.20839900 0.20839900 0.24959600 1
S S6 1 0.08372900 0.37325900 0.74657800 1
S S7 1 0.37325900 0.08372900 0.74657800 1
S S8 1 0.91627100 0.62674100 0.25342200 1
S S9 1 0.62674100 0.91627100 0.25342200 1
|
# generated using pymatgen
data_SnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75029600
_cell_length_b 11.71931399
_cell_length_c 7.20177709
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.11467825
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPS3
_chemical_formula_sum 'Sn4 P4 S12'
_cell_volume 541.48647106
_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 0.50000000 0.83307300 0.00000000 1.0
Sn Sn1 1 0.00000000 0.66692700 0.00000000 1.0
Sn Sn2 1 0.00000000 0.33307300 0.00000000 1.0
Sn Sn3 1 0.50000000 0.16692700 0.00000000 1.0
P P4 1 0.05470700 0.00000000 0.16480400 1.0
P P5 1 0.94529300 0.00000000 0.83519600 1.0
P P6 1 0.55470700 0.50000000 0.16480400 1.0
P P7 1 0.44529300 0.50000000 0.83519600 1.0
S S8 1 0.79160100 0.00000000 0.24959600 1.0
S S9 1 0.20839900 0.00000000 0.75040400 1.0
S S10 1 0.72849400 0.64476500 0.25342200 1.0
S S11 1 0.22849400 0.85523500 0.25342200 1.0
S S12 1 0.77150600 0.85523500 0.74657800 1.0
S S13 1 0.27150600 0.64476500 0.74657800 1.0
S S14 1 0.29160100 0.50000000 0.24959600 1.0
S S15 1 0.70839900 0.50000000 0.75040400 1.0
S S16 1 0.22849400 0.14476500 0.25342200 1.0
S S17 1 0.72849400 0.35523500 0.25342200 1.0
S S18 1 0.27150600 0.35523500 0.74657800 1.0
S S19 1 0.77150600 0.14476500 0.74657800 1.0
|
[
[
6.41572506935199,
3.9033870697354787,
2.0988015327556853
],
[
3.2078625346759946,
1.9562699269821764,
8.251177856377844
],
[
9.272602532658945,
5.859656996717655,
4.220264835221424
],
[
3.5588476060450356,
5.859656996717654,
7.179115320289949
],
[
4.544893223403882,
5.859656996717654,
3.2843236615582354
],
[
5.078694380624103,
3.950740306396275e-17,
7.065655727575293
],
[
4.9497703853554755,
1.6965464902596625,
3.4443267290321877
],
[
8.157632920031471,
4.1631105064579925,
4.493727495410031
],
[
4.673817218672509,
4.1631105064579925,
6.905652660101341
],
[
1.4659546839965145,
1.696546490259662,
5.856251893723498
]
] |
[
[
6.415725069351988,
0,
2.098801532755685
],
[
3.2078625346759964,
5.859656996717655,
1.0494007663778433
],
[
0,
0,
7.20177709
]
] |
[
50,
50,
15,
15,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.604852
| 1.0966
| 0.045727
| 12
| 12
|
[
"P",
"S",
"Sn"
] |
mp-30248
|
mp-30248
|
LiMoS2
|
# generated using pymatgen
data_LiMoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27668200
_cell_length_b 6.67196726
_cell_length_c 6.80222801
_cell_angle_alpha 61.09446986
_cell_angle_beta 89.90165195
_cell_angle_gamma 89.79849298
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMoS2
_chemical_formula_sum 'Li4 Mo4 S8'
_cell_volume 249.37214634
_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 0.00994000 0.48190900 0.29016500 1
Li Li1 1 0.99006000 0.51809100 0.70983500 1
Li Li2 1 0.97910400 0.00921400 0.73991900 1
Li Li3 1 0.02089600 0.99078600 0.26008100 1
Mo Mo4 1 0.50025500 0.49174200 0.21023300 1
Mo Mo5 1 0.49974500 0.50825800 0.78976700 1
Mo Mo6 1 0.49609000 0.94301900 0.80779700 1
Mo Mo7 1 0.50391000 0.05698100 0.19220300 1
S S8 1 0.77324800 0.34486100 0.06856600 1
S S9 1 0.22675200 0.65513900 0.93143400 1
S S10 1 0.74644800 0.81784900 0.10476400 1
S S11 1 0.25355200 0.18215100 0.89523600 1
S S12 1 0.69833700 0.32222200 0.59074000 1
S S13 1 0.30166300 0.67777800 0.40926000 1
S S14 1 0.71837100 0.84786200 0.56886500 1
S S15 1 0.28162900 0.15213800 0.43113500 1
|
# generated using pymatgen
data_LiMoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27668200
_cell_length_b 6.67196726
_cell_length_c 6.80222801
_cell_angle_alpha 61.09446986
_cell_angle_beta 89.90165195
_cell_angle_gamma 89.79849298
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMoS2
_chemical_formula_sum 'Li4 Mo4 S8'
_cell_volume 249.37214631
_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 0.00994000 0.48190900 0.29016500 1.0
Li Li1 1 0.99006000 0.51809100 0.70983500 1.0
Li Li2 1 0.97910400 0.00921400 0.73991900 1.0
Li Li3 1 0.02089600 0.99078600 0.26008100 1.0
Mo Mo4 1 0.50025500 0.49174200 0.21023300 1.0
Mo Mo5 1 0.49974500 0.50825800 0.78976700 1.0
Mo Mo6 1 0.49609000 0.94301900 0.80779700 1.0
Mo Mo7 1 0.50391000 0.05698100 0.19220300 1.0
S S8 1 0.77324800 0.34486100 0.06856600 1.0
S S9 1 0.22675200 0.65513900 0.93143400 1.0
S S10 1 0.74644800 0.81784900 0.10476400 1.0
S S11 1 0.25355200 0.18215100 0.89523600 1.0
S S12 1 0.69833700 0.32222200 0.59074000 1.0
S S13 1 0.30166300 0.67777800 0.40926000 1.0
S S14 1 0.71837100 0.84786200 0.56886500 1.0
S S15 1 0.28162900 0.15213800 0.43113500 1.0
|
[
[
0.071030423837855,
2.814701266711639,
3.5280359626953697
],
[
6.223571641168495,
3.026030628130829,
6.5099739482020444
],
[
6.145680600135467,
0.0538165036790785,
5.073361741490871
],
[
0.14892146487088243,
5.786915391163389,
4.964648169406544
],
[
3.1487535237992863,
2.872133183433625,
3.0213143829679088
],
[
3.1458485412070636,
2.9685987114088435,
7.016695527929506
],
[
3.1307022677758325,
5.50792115074245,
8.541408022804685
],
[
3.163899797230517,
0.33281074410001865,
1.4966018880927305
],
[
4.859607773512659,
2.0142406419872683,
1.5869119475538205
],
[
1.4349942914936913,
3.8264912528552,
8.451097963343594
],
[
4.699873293004242,
4.776836739465018,
3.3582403397068696
],
[
1.594728772002108,
1.0638951553774505,
6.679769571190546
],
[
4.389010039201923,
1.88201231261993,
5.065040516570876
],
[
1.905592025804426,
3.9587195822225385,
4.972969394326539
],
[
4.52418126454146,
4.952134625824925,
6.611650827581525
],
[
1.7704208004648898,
0.8885972690175434,
3.4263590833158895
]
] |
[
[
6.276672753310684,
0,
0.010773902323780345
],
[
0.017929311695666233,
5.8407318948424685,
3.225007998573634
],
[
0,
0,
6.80222801
]
] |
[
3,
3,
3,
3,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.233209
| 1.0665
| 0.02267
| 2
| 2
|
[
"Li",
"Mo",
"S"
] |
mp-1101801
|
mp-1101801
|
BaYCuSe3
|
# generated using pymatgen
data_BaYCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37658718
_cell_length_b 7.37658718
_cell_length_c 10.70069300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.98805838
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCuSe3
_chemical_formula_sum 'Ba2 Y2 Cu2 Se6'
_cell_volume 317.22760956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25253600 0.74746400 0.25000000 1
Ba Ba1 1 0.74746400 0.25253600 0.75000000 1
Y Y2 1 0.00000000 0.00000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.53299200 0.46700800 0.25000000 1
Cu Cu5 1 0.46700800 0.53299200 0.75000000 1
Se Se6 1 0.63395300 0.36604700 0.43948300 1
Se Se7 1 0.36604700 0.63395300 0.56051700 1
Se Se8 1 0.63395300 0.36604700 0.06051700 1
Se Se9 1 0.36604700 0.63395300 0.93948300 1
Se Se10 1 0.93141900 0.06858100 0.25000000 1
Se Se11 1 0.06858100 0.93141900 0.75000000 1
|
# generated using pymatgen
data_BaYCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19160200
_cell_length_b 14.14519800
_cell_length_c 10.70069300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYCuSe3
_chemical_formula_sum 'Ba4 Y4 Cu4 Se12'
_cell_volume 634.45521889
_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 0.50000000 0.24746400 0.75000000 1.0
Ba Ba1 1 0.00000000 0.25253600 0.25000000 1.0
Ba Ba2 1 0.00000000 0.74746400 0.75000000 1.0
Ba Ba3 1 0.50000000 0.75253600 0.25000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.00000000 0.50000000 1.0
Y Y6 1 0.50000000 0.50000000 0.00000000 1.0
Y Y7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.46700800 0.75000000 1.0
Cu Cu9 1 0.50000000 0.03299200 0.25000000 1.0
Cu Cu10 1 0.50000000 0.96700800 0.75000000 1.0
Cu Cu11 1 0.00000000 0.53299200 0.25000000 1.0
Se Se12 1 0.00000000 0.36604700 0.93948300 1.0
Se Se13 1 0.50000000 0.13395300 0.06051700 1.0
Se Se14 1 0.00000000 0.36604700 0.56051700 1.0
Se Se15 1 0.50000000 0.13395300 0.43948300 1.0
Se Se16 1 0.00000000 0.06858100 0.75000000 1.0
Se Se17 1 0.50000000 0.43141900 0.25000000 1.0
Se Se18 1 0.50000000 0.86604700 0.93948300 1.0
Se Se19 1 0.00000000 0.63395300 0.06051700 1.0
Se Se20 1 0.50000000 0.86604700 0.56051700 1.0
Se Se21 1 0.00000000 0.63395300 0.43948300 1.0
Se Se22 1 0.50000000 0.56858100 0.75000000 1.0
Se Se23 1 0.00000000 0.93141900 0.25000000 1.0
|
[
[
2.095800999662397,
3.5004272771425975,
8.02551975
],
[
1.8120031088793297e-17,
3.5721717213836475,
2.6751732500000003
],
[
0,
0,
5.3503465
],
[
0,
0,
0
],
[
-7.874475159328038e-16,
6.605920626207489,
8.02551975
],
[
2.0958009996623974,
0.46667837231875614,
2.6751732500000003
],
[
-3.2765688436033365e-16,
5.177807291227072,
5.997920338281001
],
[
2.0958009996623965,
1.894791707299172,
4.702772661719001
],
[
-3.2765688436033365e-16,
5.177807291227072,
10.053119161719
],
[
2.0958009996623965,
1.894791707299172,
0.6475738382810013
],
[
8.382157060230158e-17,
0.9700918238358577,
8.025519749999999
],
[
2.0958009996623965,
6.1025071746903885,
2.675173250000001
]
] |
[
[
4.191601999324794,
0,
1.187384208531683e-15
],
[
-2.095800999662398,
7.072598998526245,
4.5168569393092e-16
],
[
0,
0,
10.700693
]
] |
[
56,
56,
39,
39,
29,
29,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.816872
| 0.9653
| 0
| 63
| 63
|
[
"Ba",
"Cu",
"Se",
"Y"
] |
mp-30416
|
mp-30416
|
Rb4Sn2Au7
|
# generated using pymatgen
data_Rb4Sn2Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71506847
_cell_length_b 10.71506847
_cell_length_c 10.71506856
_cell_angle_alpha 37.79393995
_cell_angle_beta 37.79393995
_cell_angle_gamma 37.79393764
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4Sn2Au7
_chemical_formula_sum 'Rb4 Sn2 Au7'
_cell_volume 414.56832709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68452200 0.68452200 0.68452200 1
Rb Rb1 1 0.31547800 0.31547800 0.31547800 1
Rb Rb2 1 0.81236100 0.81236100 0.81236100 1
Rb Rb3 1 0.18763900 0.18763900 0.18763900 1
Sn Sn4 1 0.45042300 0.45042300 0.45042300 1
Sn Sn5 1 0.54957700 0.54957700 0.54957700 1
Au Au6 1 0.00000000 0.00000000 0.00000000 1
Au Au7 1 0.19466300 0.78710100 0.78710100 1
Au Au8 1 0.78710100 0.78710100 0.19466300 1
Au Au9 1 0.78710100 0.19466300 0.78710100 1
Au Au10 1 0.21289900 0.80533700 0.21289900 1
Au Au11 1 0.80533700 0.21289900 0.21289900 1
Au Au12 1 0.21289900 0.21289900 0.80533700 1
|
# generated using pymatgen
data_Rb4Sn2Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94052222
_cell_length_b 6.94052222
_cell_length_c 29.81277725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4Sn2Au7
_chemical_formula_sum 'Rb12 Sn6 Au21'
_cell_volume 1243.70495647
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.68452200 1.0
Rb Rb1 1 0.33333333 0.66666667 0.98214467 1.0
Rb Rb2 1 0.00000000 0.00000000 0.81236100 1.0
Rb Rb3 1 0.33333333 0.66666667 0.85430567 1.0
Rb Rb4 1 0.66666667 0.33333333 0.01785533 1.0
Rb Rb5 1 0.00000000 0.00000000 0.31547800 1.0
Rb Rb6 1 0.66666667 0.33333333 0.14569433 1.0
Rb Rb7 1 0.00000000 0.00000000 0.18763900 1.0
Rb Rb8 1 0.33333333 0.66666667 0.35118867 1.0
Rb Rb9 1 0.66666667 0.33333333 0.64881133 1.0
Rb Rb10 1 0.33333333 0.66666667 0.47902767 1.0
Rb Rb11 1 0.66666667 0.33333333 0.52097233 1.0
Sn Sn12 1 0.66666667 0.33333333 0.78375633 1.0
Sn Sn13 1 0.66666667 0.33333333 0.88291033 1.0
Sn Sn14 1 0.33333333 0.66666667 0.11708967 1.0
Sn Sn15 1 0.33333333 0.66666667 0.21624367 1.0
Sn Sn16 1 0.00000000 0.00000000 0.45042300 1.0
Sn Sn17 1 0.00000000 0.00000000 0.54957700 1.0
Au Au18 1 0.00000000 0.00000000 0.00000000 1.0
Au Au19 1 0.27170800 0.13585400 0.92295500 1.0
Au Au20 1 0.86414600 0.72829200 0.92295500 1.0
Au Au21 1 0.86414600 0.13585400 0.92295500 1.0
Au Au22 1 0.46918733 0.53081267 0.74371167 1.0
Au Au23 1 0.06162533 0.53081267 0.74371167 1.0
Au Au24 1 0.46918733 0.93837467 0.74371167 1.0
Au Au25 1 0.66666667 0.33333333 0.33333333 1.0
Au Au26 1 0.93837467 0.46918733 0.25628833 1.0
Au Au27 1 0.53081267 0.06162533 0.25628833 1.0
Au Au28 1 0.53081267 0.46918733 0.25628833 1.0
Au Au29 1 0.13585400 0.86414600 0.07704500 1.0
Au Au30 1 0.72829200 0.86414600 0.07704500 1.0
Au Au31 1 0.13585400 0.27170800 0.07704500 1.0
Au Au32 1 0.33333333 0.66666667 0.66666667 1.0
Au Au33 1 0.60504133 0.80252067 0.58962167 1.0
Au Au34 1 0.19747933 0.39495867 0.58962167 1.0
Au Au35 1 0.19747933 0.80252067 0.58962167 1.0
Au Au36 1 0.80252067 0.19747933 0.41037833 1.0
Au Au37 1 0.39495867 0.19747933 0.41037833 1.0
Au Au38 1 0.80252067 0.60504133 0.41037833 1.0
|
[
[
6.47895734586263,
4.03327867901198,
13.218454532381804
],
[
2.985979275403933,
1.8588309668605856,
1.9922318965351378
],
[
7.688945378588725,
4.786520084030683,
9.68375887620075
],
[
1.7759912426778366,
1.1055895618418825,
5.526927552716185
],
[
4.263225147760749,
2.6539417030228587,
8.976126829368532
],
[
5.201711473505814,
3.238167942849707,
6.234559599548403
],
[
0,
0,
0
],
[
5.732684807731567,
1.1469757399944913,
4.683445262345281
],
[
7.449861079535535,
4.637685394375944,
6.015132691857987
],
[
3.5596492293095796,
4.637685394375943,
4.683445262345287
],
[
5.905287391956984,
1.2544242514966237,
10.527241166571654
],
[
3.7322518135349965,
4.745133905878074,
10.52724116657165
],
[
2.0150755417310298,
1.2544242514966235,
9.19555373705895
]
] |
[
[
6.566445518730996,
0,
2.247808934458467
],
[
2.8984911025355675,
5.892109645872566,
2.2478089344584675
],
[
0,
0,
10.71506856
]
] |
[
37,
37,
37,
37,
50,
50,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.35426
| 0
| 0
| 166
| 166
|
[
"Au",
"Rb",
"Sn"
] |
mp-1225693
|
mp-1225693
|
DyMn2SiGe
|
# generated using pymatgen
data_DyMn2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96440764
_cell_length_b 5.96440764
_cell_length_c 5.96440764
_cell_angle_alpha 141.65170559
_cell_angle_beta 141.65170559
_cell_angle_gamma 55.35379481
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMn2SiGe
_chemical_formula_sum 'Dy1 Mn2 Si1 Ge1'
_cell_volume 81.07811168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99752900 0.99752900 0.00000000 1
Mn Mn1 1 0.75403200 0.25403200 0.50000000 1
Mn Mn2 1 0.25403200 0.75403200 0.50000000 1
Si Si3 1 0.37766500 0.37766500 0.00000000 1
Ge Ge4 1 0.61674200 0.61674200 0.00000000 1
|
# generated using pymatgen
data_DyMn2SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91790600
_cell_length_b 3.91790600
_cell_length_c 10.56393199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMn2SiGe
_chemical_formula_sum 'Dy2 Mn4 Si2 Ge2'
_cell_volume 162.15622305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.49752900 1.0
Dy Dy1 1 0.00000000 0.00000000 0.99752900 1.0
Mn Mn2 1 0.50000000 0.00000000 0.25403200 1.0
Mn Mn3 1 0.00000000 0.50000000 0.25403200 1.0
Mn Mn4 1 0.00000000 0.50000000 0.75403200 1.0
Mn Mn5 1 0.50000000 0.00000000 0.75403200 1.0
Si Si6 1 0.00000000 0.00000000 0.37766500 1.0
Si Si7 1 0.50000000 0.50000000 0.87766500 1.0
Ge Ge8 1 0.50000000 0.50000000 0.11674200 1.0
Ge Ge9 1 0.00000000 0.00000000 0.61674200 1.0
|
[
[
3.2450605558031405,
3.664329527981853,
3.3676929257688513
],
[
2.6766706588834146,
0.9331628039408235,
1.7331250699071745
],
[
0.6026612944985298,
2.769866061681627,
1.7331250701986773
],
[
1.2285816199903894,
1.387317071669361,
3.5331381445262173
],
[
2.0063227608491987,
2.2655440811711576,
-0.1946522071921186
]
] |
[
[
3.700558846055663,
0,
-1.2867989864233693
],
[
-0.4474598827141055,
3.673406515481607,
-1.286798985840363
],
[
0,
0,
5.96440764
]
] |
[
66,
25,
25,
14,
32
] |
[
1,
1,
1
] | -0.558855
| 0
| 0
| 107
| 107
|
[
"Dy",
"Ge",
"Mn",
"Si"
] |
mp-753198
|
mp-753198
|
Mg(FeO2)2
|
# generated using pymatgen
data_Mg(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04034841
_cell_length_b 6.04034841
_cell_length_c 6.04034912
_cell_angle_alpha 59.99469709
_cell_angle_beta 59.99469709
_cell_angle_gamma 59.99469437
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(FeO2)2
_chemical_formula_sum 'Mg2 Fe4 O8'
_cell_volume 155.81841894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00346500 0.00346500 0.00346500 1
Mg Mg1 1 0.62611200 0.62611200 0.62611200 1
Fe Fe2 1 0.24593300 0.24593300 0.24593300 1
Fe Fe3 1 0.62711000 0.62711000 0.11612700 1
Fe Fe4 1 0.11612700 0.62711000 0.62711000 1
Fe Fe5 1 0.62711000 0.11612700 0.62711000 1
O O6 1 0.37947700 0.85334300 0.37947700 1
O O7 1 0.85334300 0.37947700 0.37947700 1
O O8 1 0.37947700 0.37947700 0.85334300 1
O O9 1 0.38019500 0.38019500 0.38019500 1
O O10 1 0.86700600 0.86700600 0.86700600 1
O O11 1 0.86941300 0.86941300 0.40582000 1
O O12 1 0.40582000 0.86941300 0.86941300 1
O O13 1 0.86941300 0.40582000 0.86941300 1
|
# generated using pymatgen
data_Mg(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03986430
_cell_length_b 6.03986430
_cell_length_c 14.79636509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(FeO2)2
_chemical_formula_sum 'Mg6 Fe12 O24'
_cell_volume 467.45524093
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.32986833 1.0
Mg Mg1 1 0.33333333 0.66666667 0.04055467 1.0
Mg Mg2 1 0.33333333 0.66666667 0.66320167 1.0
Mg Mg3 1 0.00000000 0.00000000 0.37388800 1.0
Mg Mg4 1 0.00000000 0.00000000 0.99653500 1.0
Mg Mg5 1 0.66666667 0.33333333 0.70722133 1.0
Fe Fe6 1 0.66666667 0.33333333 0.08740033 1.0
Fe Fe7 1 0.67398867 0.83699433 0.20988433 1.0
Fe Fe8 1 0.16300567 0.32601133 0.20988433 1.0
Fe Fe9 1 0.16300567 0.83699433 0.20988433 1.0
Fe Fe10 1 0.33333333 0.66666667 0.42073367 1.0
Fe Fe11 1 0.34065533 0.17032767 0.54321767 1.0
Fe Fe12 1 0.82967233 0.65934467 0.54321767 1.0
Fe Fe13 1 0.82967233 0.17032767 0.54321767 1.0
Fe Fe14 1 0.00000000 0.00000000 0.75406700 1.0
Fe Fe15 1 0.00732200 0.50366100 0.87655100 1.0
Fe Fe16 1 0.49633900 0.99267800 0.87655100 1.0
Fe Fe17 1 0.49633900 0.50366100 0.87655100 1.0
O O18 1 0.49128867 0.50871133 0.12923433 1.0
O O19 1 0.49128867 0.98257733 0.12923433 1.0
O O20 1 0.01742267 0.50871133 0.12923433 1.0
O O21 1 0.33333333 0.66666667 0.28647167 1.0
O O22 1 0.00000000 0.00000000 0.13299400 1.0
O O23 1 0.30906200 0.15453100 0.28511800 1.0
O O24 1 0.84546900 0.69093800 0.28511800 1.0
O O25 1 0.84546900 0.15453100 0.28511800 1.0
O O26 1 0.15795533 0.84204467 0.46256767 1.0
O O27 1 0.15795533 0.31591067 0.46256767 1.0
O O28 1 0.68408933 0.84204467 0.46256767 1.0
O O29 1 0.00000000 0.00000000 0.61980500 1.0
O O30 1 0.66666667 0.33333333 0.46632733 1.0
O O31 1 0.97572867 0.48786433 0.61845133 1.0
O O32 1 0.51213567 0.02427133 0.61845133 1.0
O O33 1 0.51213567 0.48786433 0.61845133 1.0
O O34 1 0.82462200 0.17537800 0.79590100 1.0
O O35 1 0.82462200 0.64924400 0.79590100 1.0
O O36 1 0.35075600 0.17537800 0.79590100 1.0
O O37 1 0.66666667 0.33333333 0.95313833 1.0
O O38 1 0.33333333 0.66666667 0.79966067 1.0
O O39 1 0.64239533 0.82119767 0.95178467 1.0
O O40 1 0.17880233 0.35760467 0.95178467 1.0
O O41 1 0.17880233 0.82119767 0.95178467 1.0
|
[
[
0.024167014785632525,
0.0170879741839498,
5.998486147955408
],
[
4.366885414563334,
3.0877303585169344,
4.516222294030619
],
[
1.7152861319696868,
1.212841776329387,
3.069068801430658
],
[
4.37384607279019,
3.092652089609453,
7.590680505933472
],
[
3.4827980970865067,
0.5726912490792319,
6.047669855605962
],
[
1.70098821409074,
3.0926520896094534,
6.047669855605962
],
[
5.12540878344734,
1.8714266030022275,
6.064596653804439
],
[
3.473026762879784,
4.208341458601522,
6.064596653804439
],
[
2.6467031081695453,
1.8714266030022277,
4.633667865903283
],
[
2.651710876312715,
1.874967487696044,
7.487309305946942
],
[
6.047026499634089,
4.275721831263948,
7.64617060949669
],
[
6.063814379746358,
4.287592178698513,
10.417353609471188
],
[
5.255404698405886,
2.001339591148776,
9.017446104882422
],
[
3.6388448733477996,
4.287592178698512,
9.01744610488242
]
] |
[
[
5.230815621457957,
0,
3.0196907731323948
],
[
1.7437918202830316,
4.931594281082193,
3.0196907731323948
],
[
0,
0,
6.04034912
]
] |
[
12,
12,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.066736
| 1.6217
| 0.041098
| 160
| 160
|
[
"Fe",
"Mg",
"O"
] |
mp-1029799
|
mp-1029799
|
Sr4TiN4
|
# generated using pymatgen
data_Sr4TiN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35585800
_cell_length_b 6.45678685
_cell_length_c 9.35625087
_cell_angle_alpha 72.25975579
_cell_angle_beta 80.08096366
_cell_angle_gamma 67.72072991
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4TiN4
_chemical_formula_sum 'Sr8 Ti2 N8'
_cell_volume 337.70418544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78253900 0.56854700 0.16372900 1
Sr Sr1 1 0.21746100 0.43145300 0.83627100 1
Sr Sr2 1 0.73244500 0.22150000 0.97285000 1
Sr Sr3 1 0.26755500 0.77850000 0.02715000 1
Sr Sr4 1 0.72576900 0.48796600 0.56951000 1
Sr Sr5 1 0.27423100 0.51203400 0.43049000 1
Sr Sr6 1 0.22801500 0.95995400 0.61506500 1
Sr Sr7 1 0.77198500 0.04004600 0.38493500 1
Ti Ti8 1 0.72395400 0.84602800 0.75503300 1
Ti Ti9 1 0.27604600 0.15397200 0.24496700 1
N N10 1 0.96211600 0.70876800 0.61304700 1
N N11 1 0.03788400 0.29123200 0.38695300 1
N N12 1 0.90177000 0.82220700 0.91668300 1
N N13 1 0.09823000 0.17779300 0.08331700 1
N N14 1 0.53416800 0.64934300 0.80783100 1
N N15 1 0.46583200 0.35065700 0.19216900 1
N N16 1 0.46950500 0.83695900 0.35373800 1
N N17 1 0.53049500 0.16304100 0.64626200 1
|
# generated using pymatgen
data_Sr4TiN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35585800
_cell_length_b 6.45678685
_cell_length_c 9.35625087
_cell_angle_alpha 72.25975579
_cell_angle_beta 80.08096366
_cell_angle_gamma 67.72072991
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4TiN4
_chemical_formula_sum 'Sr8 Ti2 N8'
_cell_volume 337.70418552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78253900 0.56854700 0.16372900 1.0
Sr Sr1 1 0.21746100 0.43145300 0.83627100 1.0
Sr Sr2 1 0.73244500 0.22150000 0.97285000 1.0
Sr Sr3 1 0.26755500 0.77850000 0.02715000 1.0
Sr Sr4 1 0.72576900 0.48796600 0.56951000 1.0
Sr Sr5 1 0.27423100 0.51203400 0.43049000 1.0
Sr Sr6 1 0.22801500 0.95995400 0.61506500 1.0
Sr Sr7 1 0.77198500 0.04004600 0.38493500 1.0
Ti Ti8 1 0.72395400 0.84602800 0.75503300 1.0
Ti Ti9 1 0.27604600 0.15397200 0.24496700 1.0
N N10 1 0.96211600 0.70876800 0.61304700 1.0
N N11 1 0.03788400 0.29123200 0.38695300 1.0
N N12 1 0.90177000 0.82220700 0.91668300 1.0
N N13 1 0.09823000 0.17779300 0.08331700 1.0
N N14 1 0.53416800 0.64934300 0.80783100 1.0
N N15 1 0.46583200 0.35065700 0.19216900 1.0
N N16 1 0.46950500 0.83695900 0.35373800 1.0
N N17 1 0.53049500 0.16304100 0.64626200 1.0
|
[
[
6.116626989081256,
3.277687530902217,
3.5071998652037975
],
[
2.2852374787196754,
2.4873372267734317,
8.911284863852739
],
[
5.059963790636346,
1.2769529838251563,
10.339915029232179
],
[
3.341900677164585,
4.488071773850493,
2.078569699824357
],
[
5.588673485394922,
2.8131360709039557,
7.083100000403452
],
[
2.8131909824060104,
2.951888686771693,
5.335384728653083
],
[
3.4828419580288212,
5.534158576229769,
7.89295207031217
],
[
4.919022509772111,
0.23086618144587903,
4.525532658744367
],
[
6.3439253960742,
4.8773723656868135,
9.521362599481122
],
[
2.0579390717267323,
0.8876523919888349,
2.8971221295754126
],
[
7.541146901439864,
4.086065067448254,
8.183609698664998
],
[
0.8607175663610673,
1.6789596902273944,
4.234875030391538
],
[
7.406203912810759,
4.740043710934223,
11.181614759444646
],
[
0.9956605549901724,
1.0249810467414266,
1.2368699696118914
],
[
4.734598298281611,
3.743478471223379,
9.420611747884731
],
[
3.6672661695193205,
2.0215462864522697,
2.9978729811718043
],
[
4.731441126287032,
4.825089356159453,
5.470323366445801
],
[
3.6704233415139007,
0.9399354015161954,
6.948161362610735
]
] |
[
[
6.260851580930316,
0,
1.0948371558027898
],
[
2.141012886870616,
5.765024757675649,
1.9673967032537465
],
[
0,
0,
9.35625087
]
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.101452
| 1.1978
| 0
| 2
| 2
|
[
"Sr",
"Ti",
"N"
] |
mp-1184973
|
mp-1184973
|
Li2TlSb
|
# generated using pymatgen
data_Li2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00473916
_cell_length_b 5.00473916
_cell_length_c 5.00473916
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlSb
_chemical_formula_sum 'Li2 Tl1 Sb1'
_cell_volume 88.63991800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07777000
_cell_length_b 7.07777000
_cell_length_c 7.07777000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlSb
_chemical_formula_sum 'Li8 Tl4 Sb4'
_cell_volume 354.55967143
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.334231251874791,
3.0647643094313253,
7.50710874
],
[
1.4447437506249312,
1.021588103143777,
2.5023695800000016
],
[
0,
0,
0
],
[
2.8894875012498615,
2.0431762062875514,
5.004739160000001
]
] |
[
[
4.334231251874792,
0,
2.5023695799999994
],
[
1.4447437506249297,
4.086352412575099,
2.50236958
],
[
0,
0,
5.00473916
]
] |
[
3,
3,
81,
51
] |
[
1,
1,
1
] | -0.465839
| 0.6976
| 0.012155
| 225
| 225
|
[
"Li",
"Sb",
"Tl"
] |
mp-574369
|
mp-574369
|
La2InCu2
|
# generated using pymatgen
data_La2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86827400
_cell_length_b 7.86827400
_cell_length_c 3.96006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2InCu2
_chemical_formula_sum 'La4 In2 Cu4'
_cell_volume 245.16626811
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67871300 0.17871300 0.50000000 1
La La1 1 0.17871300 0.32128700 0.50000000 1
La La2 1 0.82128700 0.67871300 0.50000000 1
La La3 1 0.32128700 0.82128700 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.38336000 0.11664000 0.00000000 1
Cu Cu7 1 0.88336000 0.38336000 0.00000000 1
Cu Cu8 1 0.11664000 0.61664000 0.00000000 1
Cu Cu9 1 0.61664000 0.88336000 0.00000000 1
|
# generated using pymatgen
data_La2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86827400
_cell_length_b 7.86827400
_cell_length_c 3.96006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2InCu2
_chemical_formula_sum 'La4 In2 Cu4'
_cell_volume 245.16626811
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17871300 0.67871300 0.50000000 1.0
La La1 1 0.32128700 0.17871300 0.50000000 1.0
La La2 1 0.67871300 0.82128700 0.50000000 1.0
La La3 1 0.82128700 0.32128700 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.11664000 0.38336000 0.00000000 1.0
Cu Cu7 1 0.38336000 0.88336000 0.00000000 1.0
Cu Cu8 1 0.61664000 0.11664000 0.00000000 1.0
Cu Cu9 1 0.88336000 0.61664000 0.00000000 1.0
|
[
[
1.9800299999999997,
5.340299851362001,
1.4061628513620008
],
[
1.98003,
1.4061628513620004,
2.5279741486380005
],
[
1.9800299999999995,
6.462111148638,
5.340299851362002
],
[
1.9800299999999997,
2.5279741486380005,
6.462111148638001
],
[
0,
0,
0
],
[
3.9600599999999995,
3.934137,
3.9341370000000007
],
[
3.96006,
3.0163815206400004,
0.9177554793600006
],
[
3.9600599999999995,
6.950518520640001,
3.0163815206400013
],
[
3.96006,
0.9177554793600001,
4.851892479360001
],
[
3.9600599999999995,
4.851892479360001,
6.950518520640002
]
] |
[
[
3.96006,
0,
2.4248374017157337e-16
],
[
-4.817928284457171e-16,
7.868274,
4.817928284457171e-16
],
[
0,
0,
7.868274
]
] |
[
57,
57,
57,
57,
49,
49,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.340241
| 0
| 0
| 127
| 127
|
[
"Cu",
"In",
"La"
] |
mp-1190133
|
mp-1190133
|
KNaEuTaO5
|
# generated using pymatgen
data_KNaEuTaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76287200
_cell_length_b 5.76287200
_cell_length_c 8.41620300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaEuTaO5
_chemical_formula_sum 'K2 Na2 Eu2 Ta2 O10'
_cell_volume 279.50793985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.50000000 0.50000000 0.00000000 1
Na Na2 1 0.00000000 0.50000000 0.24177000 1
Na Na3 1 0.50000000 0.00000000 0.75823000 1
Eu Eu4 1 0.00000000 0.00000000 0.50000000 1
Eu Eu5 1 0.50000000 0.50000000 0.50000000 1
Ta Ta6 1 0.00000000 0.50000000 0.73809400 1
Ta Ta7 1 0.50000000 0.00000000 0.26190600 1
O O8 1 0.76995000 0.26995000 0.66776900 1
O O9 1 0.23005000 0.26995000 0.66776900 1
O O10 1 0.76995000 0.73005000 0.66776900 1
O O11 1 0.23005000 0.73005000 0.66776900 1
O O12 1 0.73005000 0.23005000 0.33223100 1
O O13 1 0.26995000 0.23005000 0.33223100 1
O O14 1 0.73005000 0.76995000 0.33223100 1
O O15 1 0.26995000 0.76995000 0.33223100 1
O O16 1 0.00000000 0.50000000 0.95994000 1
O O17 1 0.50000000 0.00000000 0.04006000 1
|
# generated using pymatgen
data_KNaEuTaO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76287200
_cell_length_b 5.76287200
_cell_length_c 8.41620300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaEuTaO5
_chemical_formula_sum 'K2 Na2 Eu2 Ta2 O10'
_cell_volume 279.50793985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.00000000 1.0
Na Na2 1 0.00000000 0.50000000 0.24177000 1.0
Na Na3 1 0.50000000 0.00000000 0.75823000 1.0
Eu Eu4 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu5 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.00000000 0.50000000 0.73809400 1.0
Ta Ta7 1 0.50000000 0.00000000 0.26190600 1.0
O O8 1 0.76995000 0.26995000 0.66776900 1.0
O O9 1 0.23005000 0.26995000 0.66776900 1.0
O O10 1 0.76995000 0.73005000 0.66776900 1.0
O O11 1 0.23005000 0.73005000 0.66776900 1.0
O O12 1 0.73005000 0.23005000 0.33223100 1.0
O O13 1 0.26995000 0.23005000 0.33223100 1.0
O O14 1 0.73005000 0.76995000 0.33223100 1.0
O O15 1 0.26995000 0.76995000 0.33223100 1.0
O O16 1 0.00000000 0.50000000 0.95994000 1.0
O O17 1 0.50000000 0.00000000 0.04006000 1.0
|
[
[
0,
0,
0
],
[
2.881436,
2.881436,
3.5287413743479527e-16
],
[
-1.7643706871739763e-16,
2.881436,
2.03478539931
],
[
2.881436,
0,
6.381417600689999
],
[
0,
0,
4.2081015
],
[
2.881436,
2.881436,
4.2081015
],
[
-1.7643706871739763e-16,
2.881436,
6.211948937082
],
[
2.881436,
0,
2.2042540629180003
],
[
4.4371232964,
1.5556872964000001,
5.620079461106999
],
[
1.3257487036,
1.5556872964000001,
5.620079461106999
],
[
4.4371232964,
4.207184703599999,
5.620079461106999
],
[
1.3257487035999997,
4.207184703599999,
5.620079461106999
],
[
4.207184703599999,
1.3257487036,
2.796123538893
],
[
1.5556872964000001,
1.3257487036,
2.796123538893
],
[
4.207184703599999,
4.4371232964,
2.796123538893
],
[
1.5556872964,
4.4371232964,
2.796123538893
],
[
-1.7643706871739763e-16,
2.881436,
8.07904990782
],
[
2.881436,
0,
0.3371530921800001
]
] |
[
[
5.762872,
0,
3.5287413743479527e-16
],
[
-3.5287413743479527e-16,
5.762872,
3.5287413743479527e-16
],
[
0,
0,
8.416203
]
] |
[
19,
19,
11,
11,
63,
63,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.923151
| 0.0185
| 0
| 129
| 129
|
[
"Eu",
"K",
"Na",
"O",
"Ta"
] |
mp-1188646
|
mp-1188646
|
Y5Si3C
|
# generated using pymatgen
data_Y5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45044968
_cell_length_b 8.45044968
_cell_length_c 6.46666600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Si3C
_chemical_formula_sum 'Y10 Si6 C2'
_cell_volume 399.91777994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Y Y1 1 0.33333300 0.66666700 0.00000000 1
Y Y2 1 0.33333300 0.66666700 0.50000000 1
Y Y3 1 0.66666700 0.33333300 0.50000000 1
Y Y4 1 0.77648200 0.77648200 0.75000000 1
Y Y5 1 0.22351800 0.00000000 0.75000000 1
Y Y6 1 0.00000000 0.22351800 0.75000000 1
Y Y7 1 0.22351800 0.22351800 0.25000000 1
Y Y8 1 0.77648200 0.00000000 0.25000000 1
Y Y9 1 0.00000000 0.77648200 0.25000000 1
Si Si10 1 0.40898100 0.40898100 0.75000000 1
Si Si11 1 0.59101900 0.00000000 0.75000000 1
Si Si12 1 0.00000000 0.59101900 0.75000000 1
Si Si13 1 0.59101900 0.59101900 0.25000000 1
Si Si14 1 0.40898100 0.00000000 0.25000000 1
Si Si15 1 0.00000000 0.40898100 0.25000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Y5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45044968
_cell_length_b 8.45044968
_cell_length_c 6.46666600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Si3C
_chemical_formula_sum 'Y10 Si6 C2'
_cell_volume 399.91777006
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Y Y1 1 0.33333333 0.66666667 0.00000000 1.0
Y Y2 1 0.33333333 0.66666667 0.50000000 1.0
Y Y3 1 0.66666667 0.33333333 0.50000000 1.0
Y Y4 1 0.77648200 0.77648200 0.75000000 1.0
Y Y5 1 0.22351800 0.00000000 0.75000000 1.0
Y Y6 1 0.00000000 0.22351800 0.75000000 1.0
Y Y7 1 0.22351800 0.22351800 0.25000000 1.0
Y Y8 1 0.77648200 0.00000000 0.25000000 1.0
Y Y9 1 0.00000000 0.77648200 0.25000000 1.0
Si Si10 1 0.40898100 0.40898100 0.75000000 1.0
Si Si11 1 0.59101900 0.00000000 0.75000000 1.0
Si Si12 1 0.00000000 0.59101900 0.75000000 1.0
Si Si13 1 0.59101900 0.59101900 0.25000000 1.0
Si Si14 1 0.40898100 0.00000000 0.25000000 1.0
Si Si15 1 0.00000000 0.40898100 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
6.466666000000001,
2.4394347609515346,
4.225224732282296
],
[
6.466666000000002,
4.878869521903071,
-2.1543541040836832e-7
],
[
3.233333000000002,
4.878869521903071,
-2.1543541085245753e-7
],
[
3.233333000000001,
2.4394347609515346,
4.225224732282296
],
[
1.6166665000000007,
1.6357727366950958,
7.5060358019823425
],
[
1.6166665000000022,
5.6825315461595105,
3.280810783290302
],
[
1.6166665,
1.343171287592667e-16,
1.88882761157424
],
[
4.849999500000002,
5.6825315461595105,
-3.2808112851354574
],
[
4.849999500000001,
1.635772736695095,
0.9444137335565825
],
[
4.8499995,
6.125520924014381e-16,
6.56162206842576
],
[
1.6166665000000016,
4.325256878948446,
5.9532613292984085
],
[
1.6166665000000011,
2.993047403906159,
1.7280365481245563
],
[
1.6166665,
5.406046231278055e-16,
4.994376319423919
],
[
4.849999500000001,
2.99304740390616,
6.722412867548476
],
[
4.849999500000002,
4.325256878948446,
2.497187968722329
],
[
4.8499995,
3.2674731202506715e-16,
3.45607336057608
],
[
0,
0,
0
],
[
3.233333,
0,
1.9798454545137545e-16
]
] |
[
[
6.466666,
0,
3.959690909027509e-16
],
[
2.801863070656018e-15,
7.318304282854606,
-4.225225163153116
],
[
0,
0,
8.45044968
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.603135
| 0
| 0.066586
| 193
| 193
|
[
"C",
"Si",
"Y"
] |
mp-865883
|
mp-865883
|
GdMgZn2
|
# generated using pymatgen
data_GdMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87614048
_cell_length_b 4.87614048
_cell_length_c 4.87614048
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdMgZn2
_chemical_formula_sum 'Gd1 Mg1 Zn2'
_cell_volume 81.98107888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Zn Zn3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_GdMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89590400
_cell_length_b 6.89590400
_cell_length_c 6.89590400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdMgZn2
_chemical_formula_sum 'Gd4 Mg4 Zn8'
_cell_volume 327.92431538
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.8152410187344308,
1.9906760150216418,
4.876140480000001
],
[
1.4076205093672156,
0.9953380075108216,
2.4380702400000014
],
[
4.222861528101646,
2.9860140225324616,
7.314210720000001
]
] |
[
[
4.222861528101646,
0,
2.4380702400000005
],
[
1.4076205093672145,
3.981352030043281,
2.4380702400000005
],
[
0,
0,
4.876140479999999
]
] |
[
64,
12,
30,
30
] |
[
1,
1,
1
] | -0.333803
| 0
| 0
| 225
| 225
|
[
"Gd",
"Mg",
"Zn"
] |
mp-11457
|
mp-11457
|
HfRh
|
# generated using pymatgen
data_HfRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27704000
_cell_length_b 3.27704000
_cell_length_c 3.27704000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRh
_chemical_formula_sum 'Hf1 Rh1'
_cell_volume 35.19210360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_HfRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27704000
_cell_length_b 3.27704000
_cell_length_c 3.27704000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRh
_chemical_formula_sum 'Hf1 Rh1'
_cell_volume 35.19210360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.63852,
1.63852,
1.6385200000000002
]
] |
[
[
3.27704,
0,
2.0066082733389211e-16
],
[
-2.0066082733389211e-16,
3.27704,
2.0066082733389211e-16
],
[
0,
0,
3.27704
]
] |
[
72,
45
] |
[
1,
1,
1
] | -0.858391
| 0
| 0
| 221
| 221
|
[
"Hf",
"Rh"
] |
mp-1206008
|
mp-1206008
|
Tb2Ge6Pd
|
# generated using pymatgen
data_Tb2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06436200
_cell_length_b 4.10305800
_cell_length_c 11.19142406
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.46202368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge6Pd
_chemical_formula_sum 'Tb2 Ge6 Pd1'
_cell_volume 183.52902836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77735100 0.50000000 0.55470200 1
Tb Tb1 1 0.11778600 0.50000000 0.23557200 1
Ge Ge2 1 0.49294900 0.50000000 0.98589700 1
Ge Ge3 1 0.37928900 0.50000000 0.75857900 1
Ge Ge4 1 0.99225000 0.00000000 0.98449900 1
Ge Ge5 1 0.87790300 0.00000000 0.75580600 1
Ge Ge6 1 0.66967200 0.00000000 0.33934300 1
Ge Ge7 1 0.24099100 0.00000000 0.48198300 1
Pd Pd8 1 0.55880900 0.00000000 0.11761900 1
|
# generated using pymatgen
data_Tb2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06436200
_cell_length_b 22.01074400
_cell_length_c 4.10305800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ge6Pd
_chemical_formula_sum 'Tb4 Ge12 Pd2'
_cell_volume 367.05805674
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.72264950 0.50000000 1.0
Tb Tb1 1 0.00000000 0.88221450 0.50000000 1.0
Tb Tb2 1 0.00000000 0.22264950 0.50000000 1.0
Tb Tb3 1 0.50000000 0.38221450 0.50000000 1.0
Ge Ge4 1 0.00000000 0.50705200 0.50000000 1.0
Ge Ge5 1 0.00000000 0.62071100 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50775100 0.00000000 1.0
Ge Ge7 1 0.50000000 0.62209750 0.00000000 1.0
Ge Ge8 1 0.50000000 0.83032900 0.00000000 1.0
Ge Ge9 1 0.00000000 0.75900900 0.00000000 1.0
Ge Ge10 1 0.50000000 0.00705200 0.50000000 1.0
Ge Ge11 1 0.50000000 0.12071100 0.50000000 1.0
Ge Ge12 1 0.00000000 0.00775100 0.00000000 1.0
Ge Ge13 1 0.00000000 0.12209750 0.00000000 1.0
Ge Ge14 1 0.00000000 0.33032900 0.00000000 1.0
Ge Ge15 1 0.50000000 0.25900900 0.00000000 1.0
Pd Pd16 1 0.50000000 0.94119100 0.00000000 1.0
Pd Pd17 1 0.00000000 0.44119100 0.00000000 1.0
|
[
[
3.106911758547053,
2.051529,
5.634203025474555
],
[
0.4707663698795307,
2.051529,
2.549457467591482
],
[
1.97021557116928,
2.051529,
10.669784108456684
],
[
1.5159399730463494,
2.051529,
8.209655575521538
],
[
3.965818777384107,
0,
10.285643282677173
],
[
3.5087973818310303,
0,
7.810633562900553
],
[
2.6765409849215116,
0,
3.303498622185051
],
[
0.9631913660675973,
0,
5.21621943834932
],
[
2.233444419421754,
0,
0.9039106673903745
]
] |
[
[
3.996793930344275,
0,
-0.7380221849017561
],
[
-2.5123984232079703e-16,
4.103058,
2.5123984232079703e-16
],
[
0,
0,
11.19142406
]
] |
[
65,
65,
32,
32,
32,
32,
32,
32,
46
] |
[
1,
1,
1
] | -0.517128
| 0
| 0.041344
| 38
| 38
|
[
"Ge",
"Pd",
"Tb"
] |
mp-862755
|
mp-862755
|
PrCd3
|
# generated using pymatgen
data_PrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20580639
_cell_length_b 5.20580639
_cell_length_c 5.20580639
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCd3
_chemical_formula_sum 'Pr1 Cd3'
_cell_volume 99.75829978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PrCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36212200
_cell_length_b 7.36212200
_cell_length_c 7.36212200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCd3
_chemical_formula_sum 'Pr4 Cd12'
_cell_volume 399.03319908
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd6 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd12 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd13 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.50836058092336,
3.187892338805031,
7.808709585
],
[
1.5027868603077865,
1.0626307796016774,
2.602903195
],
[
3.0055737206155726,
2.125261559203354,
5.205806389999999
]
] |
[
[
4.50836058092336,
0,
2.602903195
],
[
1.5027868603077859,
4.250523118406708,
2.602903195
],
[
0,
0,
5.205806389999999
]
] |
[
59,
48,
48,
48
] |
[
1,
1,
1
] | -0.308893
| 0
| 0
| 225
| 225
|
[
"Pr",
"Cd"
] |
mp-1078859
|
mp-1078859
|
Er6MnTe2
|
# generated using pymatgen
data_Er6MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19958619
_cell_length_b 8.19958619
_cell_length_c 4.06231200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000156
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6MnTe2
_chemical_formula_sum 'Er6 Mn1 Te2'
_cell_volume 236.53083862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39239000 0.00000000 0.50000000 1
Er Er1 1 0.00000000 0.39239000 0.50000000 1
Er Er2 1 0.60761000 0.60761000 0.50000000 1
Er Er3 1 0.76333300 0.00000000 0.00000000 1
Er Er4 1 0.00000000 0.76333300 0.00000000 1
Er Er5 1 0.23666700 0.23666700 0.00000000 1
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1
Te Te7 1 0.33333300 0.66666700 0.00000000 1
Te Te8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Er6MnTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19958619
_cell_length_b 8.19958619
_cell_length_c 4.06231200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6MnTe2
_chemical_formula_sum 'Er6 Mn1 Te2'
_cell_volume 236.53084214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39239000 0.00000000 0.50000000 1.0
Er Er1 1 0.00000000 0.39239000 0.50000000 1.0
Er Er2 1 0.60761000 0.60761000 0.50000000 1.0
Er Er3 1 0.76333300 0.00000000 0.00000000 1.0
Er Er4 1 0.00000000 0.76333300 0.00000000 1.0
Er Er5 1 0.23666700 0.23666700 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1.0
Te Te7 1 0.33333333 0.66666667 0.00000000 1.0
Te Te8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.031156000000002,
4.314668886862654,
2.4910753999290294
],
[
2.031156000000003,
7.101049829434429,
-0.8823572765646457
],
[
2.031156000000001,
2.786380942571776,
-1.608717736681875
],
[
4.062312000000001,
1.6805841599827578,
0.9702857781718597
],
[
2.718685710649321e-15,
7.101049829434429,
2.1592218235125245
],
[
4.062312000000002,
5.420465669451671,
-3.1295072150018752
],
[
2.031156,
0,
1.243724346984471e-16
],
[
4.062312000000002,
4.734033219622954,
1.2889416911207436e-7
],
[
4.062312000000001,
2.367016609811477,
4.099793159447086
]
] |
[
[
4.062312,
0,
2.487448693968942e-16
],
[
2.718685710649321e-15,
7.101049829434429,
-4.099792901658746
],
[
0,
0,
8.19958619
]
] |
[
68,
68,
68,
68,
68,
68,
25,
52,
52
] |
[
1,
1,
1
] | -0.673485
| 0
| 0
| 189
| 189
|
[
"Er",
"Mn",
"Te"
] |
mp-1221292
|
mp-1221292
|
Na2VCu3S4
|
# generated using pymatgen
data_Na2VCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82702419
_cell_length_b 7.82702419
_cell_length_c 6.69408043
_cell_angle_alpha 64.81905167
_cell_angle_beta 64.81905167
_cell_angle_gamma 28.63906888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2VCu3S4
_chemical_formula_sum 'Na2 V1 Cu3 S4'
_cell_volume 176.59004506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49317000 0.49317000 0.50414600 1
Na Na1 1 0.99527900 0.99527900 0.00670800 1
V V2 1 0.18937700 0.18937700 0.47144900 1
Cu Cu3 1 0.69484200 0.69484200 0.97809100 1
Cu Cu4 1 0.81445000 0.81445000 0.53142900 1
Cu Cu5 1 0.31287800 0.31287800 0.00954600 1
S S6 1 0.13298300 0.13298300 0.20124800 1
S S7 1 0.63746000 0.63746000 0.69429700 1
S S8 1 0.87157900 0.87157900 0.79742500 1
S S9 1 0.35723500 0.35723500 0.30566000 1
|
# generated using pymatgen
data_Na2VCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.16770000
_cell_length_b 3.87170600
_cell_length_c 6.69408043
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.04782718
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2VCu3S4
_chemical_formula_sum 'Na4 V2 Cu6 S8'
_cell_volume 353.18008998
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49317000 0.00000000 0.49585400 1.0
Na Na1 1 0.49527900 0.50000000 0.99329200 1.0
Na Na2 1 0.99317000 0.50000000 0.49585400 1.0
Na Na3 1 0.99527900 0.00000000 0.99329200 1.0
V V4 1 0.18937700 0.00000000 0.52855100 1.0
V V5 1 0.68937700 0.50000000 0.52855100 1.0
Cu Cu6 1 0.19484200 0.50000000 0.02190900 1.0
Cu Cu7 1 0.31445000 0.50000000 0.46857100 1.0
Cu Cu8 1 0.31287800 0.00000000 0.99045400 1.0
Cu Cu9 1 0.69484200 0.00000000 0.02190900 1.0
Cu Cu10 1 0.81445000 0.00000000 0.46857100 1.0
Cu Cu11 1 0.81287800 0.50000000 0.99045400 1.0
S S12 1 0.13298300 0.00000000 0.79875200 1.0
S S13 1 0.13746000 0.50000000 0.30570300 1.0
S S14 1 0.37157900 0.50000000 0.20257500 1.0
S S15 1 0.35723500 0.00000000 0.69434000 1.0
S S16 1 0.63298300 0.50000000 0.79875200 1.0
S S17 1 0.63746000 0.00000000 0.30570300 1.0
S S18 1 0.87157900 0.00000000 0.20257500 1.0
S S19 1 0.85723500 0.50000000 0.69434000 1.0
|
[
[
1.534802849135329,
3.032008656205949,
-1.8143183758496155
],
[
0.012833540006241371,
0.04034290476534479,
0.05027636002574327
],
[
2.6982289362226837,
2.8353640591408817,
2.7434909884640932
],
[
0.4336756827613552,
5.882384028747891,
1.6989571661688503
],
[
0.3097118488043126,
3.1960926560140757,
1.2133195055417576
],
[
2.570741465341248,
0.05741105678145248,
2.244049214667553
],
[
3.1062300583275064,
1.2103352561443215,
4.341866128594709
],
[
0.8552656960265459,
4.1756049120251335,
3.3505678113897988
],
[
-0.09798941298195087,
4.795831966682329,
-0.38388090919539963
],
[
2.189056684513135,
1.8382844768299473,
0.74877032451509
]
] |
[
[
3.751417759573234,
0,
-0.9575866246673254
],
[
-0.7270279124483241,
6.01414799721896,
-2.848186631064962
],
[
0,
0,
7.82702419
]
] |
[
11,
11,
23,
29,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.84114
| 0
| 0.077217
| 8
| 8
|
[
"Cu",
"Na",
"S",
"V"
] |
mp-865082
|
mp-865082
|
NaCaAu2
|
# generated using pymatgen
data_NaCaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08152530
_cell_length_b 5.08152530
_cell_length_c 5.08152530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaAu2
_chemical_formula_sum 'Na1 Ca1 Au2'
_cell_volume 92.78275830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_NaCaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18636200
_cell_length_b 7.18636200
_cell_length_c 7.18636200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaAu2
_chemical_formula_sum 'Na4 Ca4 Au8'
_cell_volume 371.13103270
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca4 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca6 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.933819999848895,
2.074524016673868,
5.081525300000001
],
[
1.4669099999244468,
1.0372620083369335,
2.5407626500000005
],
[
4.400729999773342,
3.1117860250108027,
7.622287950000001
]
] |
[
[
4.400729999773342,
0,
2.540762650000001
],
[
1.466909999924447,
4.1490480333477375,
2.5407626500000005
],
[
0,
0,
5.0815253
]
] |
[
11,
20,
79,
79
] |
[
1,
1,
1
] | -0.580706
| 0
| 0.005631
| 225
| 225
|
[
"Na",
"Ca",
"Au"
] |
mp-568264
|
mp-568264
|
SiSe2
|
# generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03824680
_cell_length_b 7.03824680
_cell_length_c 7.03824680
_cell_angle_alpha 130.15280481
_cell_angle_beta 124.09750027
_cell_angle_gamma 78.14525844
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSe2
_chemical_formula_sum 'Si2 Se4'
_cell_volume 213.85896325
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 0.75000000 1
Si Si1 1 0.00000000 0.25000000 0.25000000 1
Se Se2 1 0.30396100 0.11180600 0.19215500 1
Se Se3 1 0.69603900 0.88819400 0.80784500 1
Se Se4 1 0.08034900 0.38819400 0.69215500 1
Se Se5 1 0.91965100 0.61180600 0.30784500 1
|
# generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93196600
_cell_length_b 6.59793600
_cell_length_c 10.92825201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiSe2
_chemical_formula_sum 'Si4 Se8'
_cell_volume 427.71792719
_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 0.25000000 0.00000000 0.00000000 1.0
Si Si1 1 0.75000000 0.00000000 0.00000000 1.0
Si Si2 1 0.75000000 0.50000000 0.50000000 1.0
Si Si3 1 0.25000000 0.50000000 0.50000000 1.0
Se Se4 1 0.00000000 0.69215500 0.61180600 1.0
Se Se5 1 0.50000000 0.80784500 0.88819400 1.0
Se Se6 1 0.00000000 0.19215500 0.88819400 1.0
Se Se7 1 0.50000000 0.30784500 0.61180600 1.0
Se Se8 1 0.50000000 0.19215500 0.11180600 1.0
Se Se9 1 0.00000000 0.30784500 0.38819400 1.0
Se Se10 1 0.50000000 0.69215500 0.38819400 1.0
Se Se11 1 0.00000000 0.80784500 0.11180600 1.0
|
[
[
2.5975650569524227,
5.648316486699962,
-4.967424913568205
],
[
-0.0921975236406054,
5.648316486699962,
-3.7175319479818385
],
[
3.77779907044051,
3.9314485590861548,
1.0915553966019185
],
[
0.16464727680842806,
1.716867927613808,
0.35432000703669264
],
[
1.9696148024485112,
5.194479905310106,
-2.7996469036116776
],
[
1.9728315448004263,
0.4538365813898559,
4.245522307250289
]
] |
[
[
5.3795251611860575,
0,
-2.499785931172734
],
[
-1.4370788139371198,
5.648316486699962,
-3.092585465188655
],
[
0,
0,
7.0382468
]
] |
[
14,
14,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.765643
| 2.1817
| 0
| 72
| 72
|
[
"Se",
"Si"
] |
mp-696946
|
mp-696946
|
BaSn2(HO2)2
|
# generated using pymatgen
data_BaSn2(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89411700
_cell_length_b 7.30907700
_cell_length_c 7.66501825
_cell_angle_alpha 71.87118746
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSn2(HO2)2
_chemical_formula_sum 'Ba2 Sn4 H4 O8'
_cell_volume 313.82125067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49421100 0.18934900 0.56823000 1
Ba Ba1 1 0.99421100 0.81065100 0.43177000 1
Sn Sn2 1 0.50404500 0.65209800 0.85391400 1
Sn Sn3 1 0.00404500 0.34790200 0.14608600 1
Sn Sn4 1 0.50344600 0.08812400 0.11129800 1
Sn Sn5 1 0.00344600 0.91187600 0.88870200 1
H H6 1 0.50597200 0.63265000 0.52017300 1
H H7 1 0.00597200 0.36735000 0.47982700 1
H H8 1 0.50219800 0.70910300 0.21287400 1
H H9 1 0.00219800 0.29089700 0.78712600 1
O O10 1 0.25007700 0.14082600 0.27717400 1
O O11 1 0.75007700 0.85917400 0.72282600 1
O O12 1 0.25103000 0.85029800 0.72127300 1
O O13 1 0.75103000 0.14970200 0.27872700 1
O O14 1 0.52000600 0.52976100 0.64011000 1
O O15 1 0.02000600 0.47023900 0.35989000 1
O O16 1 0.50901500 0.79318300 0.29089300 1
O O17 1 0.00901500 0.20681700 0.70910700 1
|
# generated using pymatgen
data_BaSn2(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30907700
_cell_length_b 5.89411700
_cell_length_c 7.66501825
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.12881254
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSn2(HO2)2
_chemical_formula_sum 'Ba2 Sn4 H4 O8'
_cell_volume 313.82125046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81065100 0.50578900 0.56823000 1.0
Ba Ba1 1 0.18934900 0.00578900 0.43177000 1.0
Sn Sn2 1 0.34790200 0.49595500 0.85391400 1.0
Sn Sn3 1 0.65209800 0.99595500 0.14608600 1.0
Sn Sn4 1 0.91187600 0.49655400 0.11129800 1.0
Sn Sn5 1 0.08812400 0.99655400 0.88870200 1.0
H H6 1 0.36735000 0.49402800 0.52017300 1.0
H H7 1 0.63265000 0.99402800 0.47982700 1.0
H H8 1 0.29089700 0.49780200 0.21287400 1.0
H H9 1 0.70910300 0.99780200 0.78712600 1.0
O O10 1 0.85917400 0.74992300 0.27717400 1.0
O O11 1 0.14082600 0.24992300 0.72282600 1.0
O O12 1 0.14970200 0.74897000 0.72127300 1.0
O O13 1 0.85029800 0.24897000 0.27872700 1.0
O O14 1 0.47023900 0.47999400 0.64011000 1.0
O O15 1 0.52976100 0.97999400 0.35989000 1.0
O O16 1 0.20681700 0.49098500 0.29089300 1.0
O O17 1 0.79318300 0.99098500 0.70910700 1.0
|
[
[
2.9811795433129995,
5.630984419065179,
2.511869213410029
],
[
0.03412104331299952,
1.3152654703017357,
2.8788977166169234
],
[
2.923216796735,
2.416614229010528,
5.754049811209236
],
[
5.870275296735,
4.529635660356386,
-0.3632828811822838
],
[
2.926747372818,
6.334118564116344,
-1.220733995463242
],
[
5.873805872818,
0.612131325250569,
6.611500925490195
],
[
2.9118588332760007,
2.5517048968589355,
3.1516893157651507
],
[
5.858917333276,
4.394544992507978,
2.2390776142618027
],
[
2.9341032308340003,
2.020643254067167,
0.9701102087243008
],
[
5.881161730833999,
4.925606635299747,
4.420656721302652
],
[
4.420133902991,
5.9680373024469295,
0.17056616483897727
],
[
1.473075402991,
0.9782125869199844,
5.220200765187976
],
[
4.41451680949,
1.0398675009380058,
5.188110737129644
],
[
1.4674583094900002,
5.906382388428908,
0.20265619289730838
],
[
2.8291407952980006,
3.266397601726008,
3.8370131655546946
],
[
5.7761992952979995,
3.679852287640905,
1.553753764472259
],
[
2.893923035245,
1.4366025633691972,
1.7593463185543843
],
[
5.840981535245,
5.509647325997717,
3.631420611472569
]
] |
[
[
5.894117,
0,
3.609105758925e-16
],
[
-4.253351346545424e-16,
6.946249889366914,
-2.2742513199730467
],
[
0,
0,
7.66501825
]
] |
[
56,
56,
50,
50,
50,
50,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.906693
| 2.1821
| 0
| 4
| 4
|
[
"Ba",
"H",
"O",
"Sn"
] |
mp-10488
|
mp-10488
|
Cs2Ti(AgS2)2
|
# generated using pymatgen
data_Cs2Ti(AgS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10972100
_cell_length_b 6.10972100
_cell_length_c 14.00481600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Ti(AgS2)2
_chemical_formula_sum 'Cs4 Ti2 Ag4 S8'
_cell_volume 522.78144474
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76463800 0.76463800 0.00000000 1
Cs Cs1 1 0.23536200 0.76463800 0.50000000 1
Cs Cs2 1 0.76463800 0.23536200 0.50000000 1
Cs Cs3 1 0.23536200 0.23536200 0.00000000 1
Ti Ti4 1 0.50000000 0.50000000 0.75000000 1
Ti Ti5 1 0.50000000 0.50000000 0.25000000 1
Ag Ag6 1 0.00000000 0.50000000 0.75000000 1
Ag Ag7 1 0.50000000 0.00000000 0.75000000 1
Ag Ag8 1 0.00000000 0.50000000 0.25000000 1
Ag Ag9 1 0.50000000 0.00000000 0.25000000 1
S S10 1 0.71349600 0.71349600 0.65114600 1
S S11 1 0.28650400 0.28650400 0.65114600 1
S S12 1 0.71349600 0.71349600 0.34885400 1
S S13 1 0.71349600 0.28650400 0.15114600 1
S S14 1 0.28650400 0.71349600 0.84885400 1
S S15 1 0.28650400 0.28650400 0.34885400 1
S S16 1 0.28650400 0.71349600 0.15114600 1
S S17 1 0.71349600 0.28650400 0.84885400 1
|
# generated using pymatgen
data_Cs2Ti(AgS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10972100
_cell_length_b 6.10972100
_cell_length_c 14.00481600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Ti(AgS2)2
_chemical_formula_sum 'Cs4 Ti2 Ag4 S8'
_cell_volume 522.78144474
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76463800 0.76463800 0.00000000 1.0
Cs Cs1 1 0.23536200 0.76463800 0.50000000 1.0
Cs Cs2 1 0.76463800 0.23536200 0.50000000 1.0
Cs Cs3 1 0.23536200 0.23536200 0.00000000 1.0
Ti Ti4 1 0.50000000 0.50000000 0.75000000 1.0
Ti Ti5 1 0.50000000 0.50000000 0.25000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag9 1 0.50000000 0.00000000 0.25000000 1.0
S S10 1 0.71349600 0.71349600 0.65114600 1.0
S S11 1 0.28650400 0.28650400 0.65114600 1.0
S S12 1 0.71349600 0.71349600 0.34885400 1.0
S S13 1 0.71349600 0.28650400 0.15114600 1.0
S S14 1 0.28650400 0.71349600 0.84885400 1.0
S S15 1 0.28650400 0.28650400 0.34885400 1.0
S S16 1 0.28650400 0.71349600 0.15114600 1.0
S S17 1 0.71349600 0.28650400 0.84885400 1.0
|
[
[
4.671724845998001,
4.671724845998001,
5.721212879148613e-16
],
[
1.4379961540019999,
4.671724845998001,
7.002408
],
[
4.671724845998001,
1.437996154002,
7.002408
],
[
1.437996154002,
1.437996154002,
1.7610373871847538e-16
],
[
3.0548605,
3.0548605,
10.503612
],
[
3.0548605,
3.0548605,
3.5012040000000004
],
[
-1.8705625665833416e-16,
3.0548605,
10.503612
],
[
3.0548605,
0,
10.503612
],
[
-1.8705625665833416e-16,
3.0548605,
3.501204
],
[
3.0548605,
0,
3.501204
],
[
4.359261494616001,
4.359261494616001,
9.119179919136
],
[
1.750459505384,
1.750459505384,
9.119179919136
],
[
4.359261494616001,
4.359261494616001,
4.885636080864001
],
[
4.359261494616001,
1.750459505384,
2.1167719191360006
],
[
1.7504595053839997,
4.359261494616001,
11.888044080864
],
[
1.750459505384,
1.750459505384,
4.885636080864
],
[
1.7504595053839997,
4.359261494616001,
2.1167719191360006
],
[
4.359261494616001,
1.750459505384,
11.888044080864
]
] |
[
[
6.109721,
0,
3.741125133166683e-16
],
[
-3.741125133166683e-16,
6.109721,
3.741125133166683e-16
],
[
0,
0,
14.004816
]
] |
[
55,
55,
55,
55,
22,
22,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.229195
| 1.9722
| 0
| 132
| 132
|
[
"Ag",
"Cs",
"S",
"Ti"
] |
mp-7598
|
mp-7598
|
NbAs2
|
# generated using pymatgen
data_NbAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02539268
_cell_length_b 5.02539268
_cell_length_c 7.88498645
_cell_angle_alpha 62.51909087
_cell_angle_beta 62.51909087
_cell_angle_gamma 39.75999154
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs2
_chemical_formula_sum 'Nb2 As4'
_cell_volume 110.97227026
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84306300 0.84306300 0.19605600 1
Nb Nb1 1 0.15693700 0.15693700 0.80394400 1
As As2 1 0.14145200 0.14145200 0.47143000 1
As As3 1 0.85854800 0.85854800 0.52857000 1
As As4 1 0.40506100 0.40506100 0.89322300 1
As As5 1 0.59493900 0.59493900 0.10677700 1
|
# generated using pymatgen
data_NbAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45182800
_cell_length_b 3.41778200
_cell_length_c 7.88498645
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.38627693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs2
_chemical_formula_sum 'Nb4 As8'
_cell_volume 221.94454047
_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 0.65693700 0.50000000 0.19605600 1.0
Nb Nb1 1 0.34306300 0.50000000 0.80394400 1.0
Nb Nb2 1 0.15693700 0.00000000 0.19605600 1.0
Nb Nb3 1 0.84306300 0.00000000 0.80394400 1.0
As As4 1 0.85854800 0.00000000 0.47143000 1.0
As As5 1 0.14145200 0.00000000 0.52857000 1.0
As As6 1 0.09493900 0.50000000 0.89322300 1.0
As As7 1 0.90506100 0.50000000 0.10677700 1.0
As As8 1 0.35854800 0.50000000 0.47143000 1.0
As As9 1 0.64145200 0.50000000 0.52857000 1.0
As As10 1 0.59493900 0.00000000 0.89322300 1.0
As As11 1 0.40506100 0.00000000 0.10677700 1.0
|
[
[
2.976416134457645,
0.5525179910016237,
2.203766848136577
],
[
1.8607498153329214,
4.137070959766712,
6.723942321519522
],
[
0.8425238904313685,
1.1520725591794543,
3.717903760508177
],
[
3.994642059359198,
3.537516391588882,
5.209805409147922
],
[
1.7946826961201863,
1.391190010190181,
6.991616416133014
],
[
3.04248325367038,
3.2983989405781546,
1.9360927535230843
]
] |
[
[
3.31820407804979,
0,
0.8189966410954017
],
[
1.5189618717407762,
4.689588950768336,
0.9772829136063312
],
[
0,
0,
7.131429614954367
]
] |
[
41,
41,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.526165
| 0
| 0
| 12
| 12
|
[
"Nb",
"As"
] |
mp-4252
|
mp-4252
|
SnPS3
|
# generated using pymatgen
data_SnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73139700
_cell_length_b 6.63060700
_cell_length_c 11.40735240
_cell_angle_alpha 55.94071228
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPS3
_chemical_formula_sum 'Sn4 P4 S12'
_cell_volume 484.46998507
_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 0.64180500 0.26149500 0.77659900 1
Sn Sn1 1 0.14180500 0.73850500 0.72340100 1
Sn Sn2 1 0.35819500 0.73850500 0.22340100 1
Sn Sn3 1 0.85819500 0.26149500 0.27659900 1
P P4 1 0.60410900 0.62766900 0.92881400 1
P P5 1 0.10410900 0.37233100 0.57118600 1
P P6 1 0.39589100 0.37233100 0.07118600 1
P P7 1 0.89589100 0.62766900 0.42881400 1
S S8 1 0.49699600 0.86267600 0.73560800 1
S S9 1 0.99699600 0.13732400 0.76439200 1
S S10 1 0.50300400 0.13732400 0.26439200 1
S S11 1 0.00300400 0.86267600 0.23560800 1
S S12 1 0.68429600 0.79427200 0.02603300 1
S S13 1 0.18429600 0.20572800 0.47396700 1
S S14 1 0.31570400 0.20572800 0.97396700 1
S S15 1 0.81570400 0.79427200 0.52603300 1
S S16 1 0.79649300 0.41147700 0.93642100 1
S S17 1 0.29649300 0.58852300 0.56357900 1
S S18 1 0.20350700 0.58852300 0.06357900 1
S S19 1 0.70350700 0.41147700 0.43642100 1
|
# generated using pymatgen
data_SnPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63060700
_cell_length_b 7.73139700
_cell_length_c 11.40735240
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.05928772
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPS3
_chemical_formula_sum 'Sn4 P4 S12'
_cell_volume 484.46998517
_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 0.73850500 0.35819500 0.77659900 1.0
Sn Sn1 1 0.26149500 0.85819500 0.72340100 1.0
Sn Sn2 1 0.26149500 0.64180500 0.22340100 1.0
Sn Sn3 1 0.73850500 0.14180500 0.27659900 1.0
P P4 1 0.37233100 0.39589100 0.92881400 1.0
P P5 1 0.62766900 0.89589100 0.57118600 1.0
P P6 1 0.62766900 0.60410900 0.07118600 1.0
P P7 1 0.37233100 0.10410900 0.42881400 1.0
S S8 1 0.13732400 0.50300400 0.73560800 1.0
S S9 1 0.86267600 0.00300400 0.76439200 1.0
S S10 1 0.86267600 0.49699600 0.26439200 1.0
S S11 1 0.13732400 0.99699600 0.23560800 1.0
S S12 1 0.20572800 0.31570400 0.02603300 1.0
S S13 1 0.79427200 0.81570400 0.47396700 1.0
S S14 1 0.79427200 0.68429600 0.97396700 1.0
S S15 1 0.20572800 0.18429600 0.52603300 1.0
S S16 1 0.58852300 0.20350700 0.93642100 1.0
S S17 1 0.41147700 0.70350700 0.56357900 1.0
S S18 1 0.41147700 0.79649300 0.06357900 1.0
S S19 1 0.58852300 0.29649300 0.43642100 1.0
|
[
[
6.375932066290103,
2.7693477484150004,
1.9487358998660416
],
[
3.5667214772319804,
6.635046248415001,
2.523559309113926
],
[
0.2525036293912856,
4.962049251584999,
7.33520340443806
],
[
3.0617142184494086,
1.0963507515849997,
6.760379995190175
],
[
2.9398239144415212,
3.060790489727,
0.597711448215486
],
[
0.3743939333991712,
6.926488989727,
4.044258203936564
],
[
3.6886117812398664,
4.670606510273,
8.686227856088614
],
[
6.254041762282218,
0.8049080102730001,
5.239681100367538
],
[
2.6627486739263433,
3.8889236165880003,
2.431298907309406
],
[
0.65146917391435,
0.023225116587999195,
2.210670744842644
],
[
3.965687021755045,
3.842473383412,
6.852640396994694
],
[
5.976966521767039,
7.7081718834120005,
7.073268559461457
],
[
1.1910967523354667,
2.440832958488,
9.17701817172233
],
[
2.123121095505227,
6.306531458488,
4.918565227905905
],
[
5.437338943345924,
5.290564041512,
0.10692113258177248
],
[
4.505314600176162,
1.4248655415120002,
4.365374076398195
],
[
4.322416174025226,
1.573393409279,
0.49040626470938653
],
[
5.620237369496858,
5.439091909278999,
3.981888944270581
],
[
2.3060195216561636,
6.158003590721,
8.793533039594713
],
[
1.008198326184531,
2.2923050907210003,
5.302050360033521
]
] |
[
[
6.62843569568139,
0,
-0.1696744431720824
],
[
-4.734115294493725e-16,
7.731397,
4.734115294493725e-16
],
[
0,
0,
9.453613747476183
]
] |
[
50,
50,
50,
50,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.643542
| 1.8218
| 0.007036
| 14
| 14
|
[
"Sn",
"P",
"S"
] |
mp-1103523
|
mp-1103523
|
Lu(MnAl2)4
|
# generated using pymatgen
data_Lu(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13432900
_cell_length_b 6.67776833
_cell_length_c 6.67776833
_cell_angle_alpha 81.50112342
_cell_angle_beta 67.39136711
_cell_angle_gamma 67.39136711
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(MnAl2)4
_chemical_formula_sum 'Lu1 Mn4 Al8'
_cell_volume 195.11610008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Al Al5 1 0.00000000 0.33510100 0.66489900 1
Al Al6 1 0.00000000 0.66489900 0.33510100 1
Al Al7 1 0.66489900 0.33510100 0.33510100 1
Al Al8 1 0.33510100 0.66489900 0.66489900 1
Al Al9 1 0.50000000 0.77595900 0.22404100 1
Al Al10 1 0.50000000 0.22404100 0.77595900 1
Al Al11 1 0.72404100 0.77595900 0.77595900 1
Al Al12 1 0.27595900 0.22404100 0.22404100 1
|
# generated using pymatgen
data_Lu(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71805699
_cell_length_b 8.71805699
_cell_length_c 5.13432900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(MnAl2)4
_chemical_formula_sum 'Lu2 Mn8 Al16'
_cell_volume 390.23219960
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.75000000 1.0
Al Al10 1 0.66489900 0.00000000 0.00000000 1.0
Al Al11 1 0.33510100 0.00000000 0.00000000 1.0
Al Al12 1 0.50000000 0.16489900 0.50000000 1.0
Al Al13 1 0.50000000 0.83510100 0.50000000 1.0
Al Al14 1 0.22404100 0.00000000 0.50000000 1.0
Al Al15 1 0.77595900 0.00000000 0.50000000 1.0
Al Al16 1 0.50000000 0.72404100 0.00000000 1.0
Al Al17 1 0.50000000 0.27595900 0.00000000 1.0
Al Al18 1 0.16489900 0.50000000 0.50000000 1.0
Al Al19 1 0.83510100 0.50000000 0.50000000 1.0
Al Al20 1 0.00000000 0.66489900 0.00000000 1.0
Al Al21 1 0.00000000 0.33510100 0.00000000 1.0
Al Al22 1 0.72404100 0.50000000 0.00000000 1.0
Al Al23 1 0.27595900 0.50000000 0.00000000 1.0
Al Al24 1 0.00000000 0.22404100 0.50000000 1.0
Al Al25 1 0.00000000 0.77595900 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.369883685969256,
0,
4.325791083380306
],
[
0,
0,
3.338884357779035
],
[
3.5548255691634862,
3.0822986095508353,
8.158128055197253
],
[
1.1849418831942304,
3.0822986095508353,
7.171221329595983
],
[
3.1640341324918886,
4.098834526383482,
5.757660901759656
],
[
3.9456170058350843,
2.065762692718189,
3.8808264930767806
],
[
1.5757333463879213,
4.098834526383482,
2.893919273594612
],
[
0.7941504200005396,
2.065762692718189,
4.770754670039282
],
[
1.8389325930982166,
1.381122525564757,
2.2618928011860833
],
[
5.270718545228755,
4.783474693536913,
7.376594593650353
],
[
2.9008348148746927,
1.381122525564757,
6.389688694560331
],
[
4.20881632345228,
4.783474693536913,
3.248798700276105
]
] |
[
[
4.739767371938512,
0,
1.973813451202542
],
[
2.369883766388461,
6.164597219101671,
0.9869052280758244
],
[
0,
0,
6.67776871555807
]
] |
[
71,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.338106
| 0
| 0
| 139
| 139
|
[
"Al",
"Lu",
"Mn"
] |
mp-754587
|
mp-754587
|
K2Be2O3
|
# generated using pymatgen
data_K2Be2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18779800
_cell_length_b 4.95622900
_cell_length_c 6.43718520
_cell_angle_alpha 64.96583837
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Be2O3
_chemical_formula_sum 'K4 Be4 O6'
_cell_volume 236.68425035
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35424200 0.78546300 0.92068500 1
K K1 1 0.14575800 0.78546300 0.42068500 1
K K2 1 0.85424200 0.21453700 0.57931500 1
K K3 1 0.64575800 0.21453700 0.07931500 1
Be Be4 1 0.50941700 0.69717300 0.50382200 1
Be Be5 1 0.00941700 0.30282700 0.99617800 1
Be Be6 1 0.99058300 0.69717300 0.00382200 1
Be Be7 1 0.49058300 0.30282700 0.49617800 1
O O8 1 0.50000000 0.00000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.95888800 0.61084500 0.79693600 1
O O11 1 0.45888800 0.38915500 0.70306400 1
O O12 1 0.54111200 0.61084500 0.29693600 1
O O13 1 0.04111200 0.38915500 0.20306400 1
|
# generated using pymatgen
data_K2Be2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95622900
_cell_length_b 8.18779800
_cell_length_c 6.43718520
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.03416163
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Be2O3
_chemical_formula_sum 'K4 Be4 O6'
_cell_volume 236.68425041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78546300 0.64575800 0.07931500 1.0
K K1 1 0.78546300 0.85424200 0.57931500 1.0
K K2 1 0.21453700 0.14575800 0.42068500 1.0
K K3 1 0.21453700 0.35424200 0.92068500 1.0
Be Be4 1 0.69717300 0.49058300 0.49617800 1.0
Be Be5 1 0.30282700 0.99058300 0.00382200 1.0
Be Be6 1 0.69717300 0.00941700 0.99617800 1.0
Be Be7 1 0.30282700 0.50941700 0.50382200 1.0
O O8 1 0.00000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.61084500 0.04111200 0.20306400 1.0
O O11 1 0.38915500 0.54111200 0.29693600 1.0
O O12 1 0.61084500 0.45888800 0.70306400 1.0
O O13 1 0.38915500 0.95888800 0.79693600 1.0
|
[
[
1.4446054058863973,
5.369847388247859,
2.9004619391160014
],
[
0.08263040528391226,
2.45362338750501,
1.1934370608840004
],
[
2.641319595921056,
3.378824613980686,
6.994360939116001
],
[
1.279344595318572,
0.4626006132378381,
5.287336060884001
],
[
-0.12849402187591008,
2.9385156170045263,
4.171003493766
],
[
-0.7418099763166369,
5.810156385224018,
0.0771044937660005
],
[
3.4657599775216053,
0.02229161626167841,
8.110693506234002
],
[
2.8524440230808787,
2.8939323844811704,
4.016794506234001
],
[
1.3619750006024842,
2.916224000742848,
4.093899
],
[
0,
0,
0
],
[
0.24207252166528223,
4.6480877805120056,
7.851181248624001
],
[
-1.1123765198578297,
4.10058422171654,
3.757282248624001
],
[
3.836326521062798,
1.731863779769157,
4.430515751376002
],
[
2.481877479539685,
1.1843602209736916,
0.33661675137600033
]
] |
[
[
4.9562289999999996,
0,
3.0348149903456434e-16
],
[
-2.232278998795031,
5.832448001485696,
3.8239838593680975e-16
],
[
0,
0,
8.187798
]
] |
[
19,
19,
19,
19,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.385807
| 3.301
| 0.036248
| 14
| 14
|
[
"Be",
"K",
"O"
] |
mp-1224712
|
mp-1224712
|
GdCuSi
|
# generated using pymatgen
data_GdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08461358
_cell_length_b 4.08461358
_cell_length_c 4.03332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999315
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCuSi
_chemical_formula_sum 'Gd1 Cu1 Si1'
_cell_volume 58.27677499
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Si Si2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_GdCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08461358
_cell_length_b 4.08461358
_cell_length_c 4.03332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdCuSi
_chemical_formula_sum 'Gd1 Cu1 Si1'
_cell_volume 58.27677105
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Si Si2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
4.514366642910557e-16,
1.1791264563636588,
2.0423066490294786
],
[
2.016661,
0,
1.2348487193076502e-16
],
[
2.016661000000001,
2.3582529127273175,
-2.819410439944198e-7
]
] |
[
[
4.033322,
0,
2.4696974386153004e-16
],
[
1.354309992873167e-15,
3.5373793690909756,
-2.042307212911566
],
[
0,
0,
4.08461358
]
] |
[
64,
29,
14
] |
[
1,
1,
1
] | -0.60603
| 0
| 0.033413
| 187
| 187
|
[
"Cu",
"Gd",
"Si"
] |
mp-561068
|
mp-561068
|
BiAsO4
|
# generated using pymatgen
data_BiAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96150747
_cell_length_b 6.96150747
_cell_length_c 6.96150747
_cell_angle_alpha 136.56893846
_cell_angle_beta 136.56893846
_cell_angle_gamma 63.10196321
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiAsO4
_chemical_formula_sum 'Bi2 As2 O8'
_cell_volume 157.43408728
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Bi Bi1 1 0.50000000 0.50000000 0.00000000 1
As As2 1 0.75000000 0.25000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.52859900 0.41971600 0.60303900 1
O O5 1 0.22140100 0.83028400 0.89696100 1
O O6 1 0.58028400 0.18332300 0.10888400 1
O O7 1 0.81667700 0.92556100 0.39696100 1
O O8 1 0.67556100 0.77859900 0.60888400 1
O O9 1 0.07443900 0.47140100 0.89111600 1
O O10 1 0.93332300 0.32443900 0.10303900 1
O O11 1 0.16971600 0.06667700 0.39111600 1
|
# generated using pymatgen
data_BiAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15149600
_cell_length_b 5.15149600
_cell_length_c 11.86484399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiAsO4
_chemical_formula_sum 'Bi4 As4 O16'
_cell_volume 314.86817399
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi1 1 0.50000000 0.00000000 0.25000000 1.0
Bi Bi2 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi3 1 0.00000000 0.50000000 0.75000000 1.0
As As4 1 0.50000000 0.50000000 0.50000000 1.0
As As5 1 0.00000000 0.50000000 0.25000000 1.0
As As6 1 0.00000000 0.00000000 0.00000000 1.0
As As7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.35596100 0.25292200 0.42263800 1.0
O O9 1 0.14403900 0.74707800 0.32736200 1.0
O O10 1 0.25292200 0.64403900 0.57736200 1.0
O O11 1 0.64403900 0.74707800 0.42263800 1.0
O O12 1 0.25292200 0.14403900 0.67263800 1.0
O O13 1 0.74707800 0.35596100 0.57736200 1.0
O O14 1 0.85596100 0.25292200 0.32736200 1.0
O O15 1 0.74707800 0.85596100 0.67263800 1.0
O O16 1 0.85596100 0.75292200 0.92263800 1.0
O O17 1 0.64403900 0.24707800 0.82736200 1.0
O O18 1 0.75292200 0.14403900 0.07736200 1.0
O O19 1 0.14403900 0.24707800 0.92263800 1.0
O O20 1 0.75292200 0.64403900 0.17263800 1.0
O O21 1 0.24707800 0.85596100 0.07736200 1.0
O O22 1 0.35596100 0.75292200 0.82736200 1.0
O O23 1 0.24707800 0.35596100 0.17263800 1.0
|
[
[
0.6271466960872005,
3.543990537942471,
1.5747074423279095
],
[
2.013399877186604,
2.362660358628314,
-1.9060462929563209
],
[
3.399653058286009,
1.181330179314157,
1.5747074417594489
],
[
0,
0,
0
],
[
1.8272266539649948,
4.373567843064045,
-0.36805291788169386
],
[
0.8133199193088103,
1.5330830535067403,
0.03671406725328284
],
[
2.4193420191807724,
2.227516186114775,
2.5533006656574395
],
[
3.589930412399179,
1.9832927101640834,
0.04702612020638875
],
[
3.1825566618842895,
0.31507020946452,
4.469655199474281
],
[
0.21709639640171866,
0.8662599698496364,
4.066559712285169
],
[
3.836522400260039,
3.923358186406703,
-2.2844112643595813
],
[
0.22120455409303305,
3.6791347104560104,
4.07686795371415
]
] |
[
[
4.785906239385413,
0,
-1.9060462935247817
],
[
-0.7591064850122035,
4.725320717256628,
-1.9060462923878605
],
[
0,
0,
6.961507470000001
]
] |
[
83,
83,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.76128
| 2.7515
| 0.004839
| 88
| 88
|
[
"As",
"Bi",
"O"
] |
mp-1431
|
mp-1431
|
MnSi
|
# generated using pymatgen
data_MnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51974100
_cell_length_b 4.51974100
_cell_length_c 4.51974100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSi
_chemical_formula_sum 'Mn4 Si4'
_cell_volume 92.32953449
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.86342400 0.63657600 0.36342400 1
Mn Mn1 1 0.63657600 0.36342400 0.86342400 1
Mn Mn2 1 0.36342400 0.86342400 0.63657600 1
Mn Mn3 1 0.13657600 0.13657600 0.13657600 1
Si Si4 1 0.15486600 0.34513400 0.65486600 1
Si Si5 1 0.34513400 0.65486600 0.15486600 1
Si Si6 1 0.65486600 0.15486600 0.34513400 1
Si Si7 1 0.84513400 0.84513400 0.84513400 1
|
# generated using pymatgen
data_MnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51974100
_cell_length_b 4.51974100
_cell_length_c 4.51974100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSi
_chemical_formula_sum 'Mn4 Si4'
_cell_volume 92.32953449
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.86342400 0.63657600 0.36342400 1.0
Mn Mn1 1 0.63657600 0.36342400 0.86342400 1.0
Mn Mn2 1 0.36342400 0.86342400 0.63657600 1.0
Mn Mn3 1 0.13657600 0.13657600 0.13657600 1.0
Si Si4 1 0.15486600 0.34513400 0.65486600 1.0
Si Si5 1 0.34513400 0.65486600 0.15486600 1.0
Si Si6 1 0.65486600 0.15486600 0.34513400 1.0
Si Si7 1 0.84513400 0.84513400 0.84513400 1.0
|
[
[
3.9024528531839997,
2.877158646816,
1.6425823531840005
],
[
2.877158646816,
1.642582353184,
3.902452853184
],
[
1.6425823531839998,
3.9024528531839997,
2.8771586468160004
],
[
0.617288146816,
0.617288146816,
0.6172881468160001
],
[
0.6999542097059999,
1.5599162902939998,
2.959824709706
],
[
1.5599162902939996,
2.9598247097059995,
0.6999542097060003
],
[
2.9598247097059995,
0.699954209706,
1.559916290294
],
[
3.8197867902939997,
3.819786790294,
3.8197867902940006
]
] |
[
[
4.519741,
0,
2.7675431743125286e-16
],
[
-2.7675431743125286e-16,
4.519741,
2.7675431743125286e-16
],
[
0,
0,
4.519741
]
] |
[
25,
25,
25,
25,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.433209
| 0
| 0
| 198
| 198
|
[
"Mn",
"Si"
] |
mp-1221636
|
mp-1221636
|
MnCrB2
|
# generated using pymatgen
data_MnCrB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13827795
_cell_length_b 4.13827795
_cell_length_c 2.93480700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.04953466
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrB2
_chemical_formula_sum 'Mn1 Cr1 B2'
_cell_volume 33.59792023
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85712000 0.14288000 0.00000000 1
Cr Cr1 1 0.14429000 0.85571000 0.50000000 1
B B2 1 0.43247900 0.56752100 0.50000000 1
B B3 1 0.56611100 0.43388900 0.00000000 1
|
# generated using pymatgen
data_MnCrB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96271200
_cell_length_b 7.72811200
_cell_length_c 2.93480700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrB2
_chemical_formula_sum 'Mn2 Cr2 B4'
_cell_volume 67.19584054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.14288000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.64288000 0.00000000 1.0
Cr Cr2 1 0.50000000 0.35571000 0.50000000 1.0
Cr Cr3 1 0.00000000 0.85571000 0.50000000 1.0
B B4 1 0.50000000 0.06752100 0.50000000 1.0
B B5 1 0.00000000 0.43388900 0.00000000 1.0
B B6 1 0.00000000 0.56752100 0.50000000 1.0
B B7 1 0.50000000 0.93388900 0.00000000 1.0
|
[
[
2.934807,
0.3952616083393661,
1.0310235954592188
],
[
1.4674035000000005,
2.3672264198773703,
2.036534486103078
],
[
1.4674035000000003,
1.569983645201324,
-0.04304039457858976
],
[
1.9302386202364994e-16,
1.2003055989694782,
3.130947626051265
]
] |
[
[
2.934807,
0,
1.7970509993326233e-16
],
[
4.448692223671261e-16,
2.7663886361937693,
-1.0605452934825146
],
[
0,
0,
4.13827795
]
] |
[
25,
24,
5,
5
] |
[
1,
1,
1
] | -0.485675
| 0
| 0.028954
| 38
| 38
|
[
"B",
"Cr",
"Mn"
] |
mp-23548
|
mp-23548
|
AgBiO3
|
# generated using pymatgen
data_AgBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30321629
_cell_length_b 6.30321629
_cell_length_c 6.30321649
_cell_angle_alpha 54.56053531
_cell_angle_beta 54.56053531
_cell_angle_gamma 54.56053190
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiO3
_chemical_formula_sum 'Ag2 Bi2 O6'
_cell_volume 154.63007544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13161000 0.13161000 0.13161000 1
Ag Ag1 1 0.86839000 0.86839000 0.86839000 1
Bi Bi2 1 0.34199200 0.34199200 0.34199200 1
Bi Bi3 1 0.65800800 0.65800800 0.65800800 1
O O4 1 0.45811400 0.70826500 0.06003300 1
O O5 1 0.54188600 0.29173500 0.93996700 1
O O6 1 0.29173500 0.93996700 0.54188600 1
O O7 1 0.93996700 0.54188600 0.29173500 1
O O8 1 0.06003300 0.45811400 0.70826500 1
O O9 1 0.70826500 0.06003300 0.45811400 1
|
# generated using pymatgen
data_AgBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77807622
_cell_length_b 5.77807622
_cell_length_c 16.04419930
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiO3
_chemical_formula_sum 'Ag6 Bi6 O18'
_cell_volume 463.89021521
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.66666667 0.33333333 0.20172333 1.0
Ag Ag1 1 0.00000000 0.00000000 0.13161000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.53505667 1.0
Ag Ag3 1 0.66666667 0.33333333 0.46494333 1.0
Ag Ag4 1 0.00000000 0.00000000 0.86839000 1.0
Ag Ag5 1 0.33333333 0.66666667 0.79827667 1.0
Bi Bi6 1 0.33333333 0.66666667 0.32467467 1.0
Bi Bi7 1 0.33333333 0.66666667 0.00865867 1.0
Bi Bi8 1 0.00000000 0.00000000 0.65800800 1.0
Bi Bi9 1 0.00000000 0.00000000 0.34199200 1.0
Bi Bi10 1 0.66666667 0.33333333 0.99134133 1.0
Bi Bi11 1 0.66666667 0.33333333 0.67532533 1.0
O O12 1 0.68210433 0.71597667 0.25786267 1.0
O O13 1 0.98456233 0.61735667 0.07547067 1.0
O O14 1 0.38264333 0.36720567 0.07547067 1.0
O O15 1 0.63279433 0.01543767 0.07547067 1.0
O O16 1 0.03387233 0.31789567 0.25786267 1.0
O O17 1 0.28402333 0.96612767 0.25786267 1.0
O O18 1 0.34877100 0.04931000 0.59119600 1.0
O O19 1 0.65122900 0.95069000 0.40880400 1.0
O O20 1 0.04931000 0.70053900 0.40880400 1.0
O O21 1 0.29946100 0.34877100 0.40880400 1.0
O O22 1 0.70053900 0.65122900 0.59119600 1.0
O O23 1 0.95069000 0.29946100 0.59119600 1.0
O O24 1 0.01543767 0.38264333 0.92452933 1.0
O O25 1 0.31789567 0.28402333 0.74213733 1.0
O O26 1 0.71597667 0.03387233 0.74213733 1.0
O O27 1 0.96612767 0.68210433 0.74213733 1.0
O O28 1 0.36720567 0.98456233 0.92452933 1.0
O O29 1 0.61735667 0.63279433 0.92452933 1.0
|
[
[
0.9239334732107666,
0.6287028972304536,
4.5116146014800504
],
[
6.096304147112664,
4.148311746265129,
7.088289664728073
],
[
2.4008651042496507,
1.6337007919583413,
7.950908984416728
],
[
4.6193725160737795,
3.143313851537241,
3.6489952817913927
],
[
4.500697230101812,
2.1884172863903357,
7.965065333929045
],
[
2.5195403902216182,
2.588597357105247,
3.634838932279076
],
[
5.376986495610978,
1.3936223670201842,
4.689094315599428
],
[
4.5544823147215965,
4.490236123402612,
5.351580187552548
],
[
2.465755305601834,
0.28677852009297017,
6.248324078655574
],
[
1.6432511247124528,
3.383392276475399,
6.9108099506086935
]
] |
[
[
5.135410583627347,
0,
2.648343888104061
],
[
1.8848270366960842,
4.7770146434955825,
2.648343888104061
],
[
0,
0,
6.30321649
]
] |
[
47,
47,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.005087
| 0
| 0.048822
| 148
| 148
|
[
"Ag",
"Bi",
"O"
] |
mp-634418
|
mp-634418
|
NaCaSiHO4
|
# generated using pymatgen
data_NaCaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11392700
_cell_length_b 5.46208500
_cell_length_c 5.52931346
_cell_angle_alpha 63.39023428
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaSiHO4
_chemical_formula_sum 'Na2 Ca2 Si2 H2 O8'
_cell_volume 192.09427980
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76681500 0.36221300 0.25993700 1
Na Na1 1 0.26681500 0.63778700 0.74006300 1
Ca Ca2 1 0.51272500 0.99644200 0.99420600 1
Ca Ca3 1 0.01272500 0.00355800 0.00579400 1
Si Si4 1 0.75485100 0.65936100 0.62600400 1
Si Si5 1 0.25485100 0.34063900 0.37399600 1
H H6 1 0.00071400 0.96368300 0.53021800 1
H H7 1 0.50071400 0.03631700 0.46978200 1
O O8 1 0.76211800 0.32715000 0.80402800 1
O O9 1 0.26211800 0.67285000 0.19597200 1
O O10 1 0.75974200 0.76582300 0.29735700 1
O O11 1 0.25974200 0.23417700 0.70264300 1
O O12 1 0.57453300 0.79441600 0.70978700 1
O O13 1 0.07453300 0.20558400 0.29021300 1
O O14 1 0.95150200 0.79168000 0.70201400 1
O O15 1 0.45150200 0.20832000 0.29798600 1
|
# generated using pymatgen
data_NaCaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46208500
_cell_length_b 7.11392700
_cell_length_c 5.52931346
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.60976572
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaSiHO4
_chemical_formula_sum 'Na2 Ca2 Si2 H2 O8'
_cell_volume 192.09427980
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63778700 0.23318500 0.25993700 1.0
Na Na1 1 0.36221300 0.73318500 0.74006300 1.0
Ca Ca2 1 0.00355800 0.48727500 0.99420600 1.0
Ca Ca3 1 0.99644200 0.98727500 0.00579400 1.0
Si Si4 1 0.34063900 0.24514900 0.62600400 1.0
Si Si5 1 0.65936100 0.74514900 0.37399600 1.0
H H6 1 0.03631700 0.99928600 0.53021800 1.0
H H7 1 0.96368300 0.49928600 0.46978200 1.0
O O8 1 0.67285000 0.23788200 0.80402800 1.0
O O9 1 0.32715000 0.73788200 0.19597200 1.0
O O10 1 0.23417700 0.24025800 0.29735700 1.0
O O11 1 0.76582300 0.74025800 0.70264300 1.0
O O12 1 0.20558400 0.42546700 0.70978700 1.0
O O13 1 0.79441600 0.92546700 0.29021300 1.0
O O14 1 0.20832000 0.04849800 0.70201400 1.0
O O15 1 0.79168000 0.54849800 0.29798600 1.0
|
[
[
2.8398756543258634,
1.2850341708750528,
1.6588610674949995
],
[
0.1455663453735394,
3.6586028291482333,
5.215824567495001
],
[
-2.442859232326855,
4.914993567245151,
3.4664387789250006
],
[
5.428301232026259,
0.028643432778134914,
7.023402278925
],
[
0.31021074755482575,
3.094736536562577,
1.743972090123
],
[
2.6752312521445782,
1.848900463460709,
5.300935590123
],
[
-1.1147941573883815,
2.621205322878346,
7.108847656122
],
[
4.100236157087785,
2.3224316771449396,
3.551884156122
],
[
1.683873574004312,
3.9748225698547226,
1.6922751826140008
],
[
1.3015684256950912,
0.9688144301685636,
5.249238682614
],
[
0.5426475464046151,
1.4700250674159239,
1.7091778731659992
],
[
2.442794453294788,
3.473611932607362,
5.266141373166001
],
[
-0.6349717226143589,
3.5089292753355275,
3.026741178909001
],
[
3.6204137223137636,
1.434707724687758,
6.583704678909001
],
[
-0.600776512013023,
3.4705023849343473,
0.3450112316460006
],
[
3.586218511712427,
1.4731346150889386,
3.901974731646
]
] |
[
[
5.462085,
0,
3.3445624559603855e-16
],
[
-2.476643000300596,
4.943637000023286,
3.385728015135688e-16
],
[
0,
0,
7.113927
]
] |
[
11,
11,
20,
20,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.782714
| 4.489
| 0
| 4
| 4
|
[
"Ca",
"H",
"Na",
"O",
"Si"
] |
mp-626218
|
mp-626218
|
SbHO3
|
# generated using pymatgen
data_SbHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60878297
_cell_length_b 7.34017558
_cell_length_c 7.33924756
_cell_angle_alpha 62.44057296
_cell_angle_beta 58.78568965
_cell_angle_gamma 58.77373739
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbHO3
_chemical_formula_sum 'Sb4 H4 O12'
_cell_volume 289.03090297
_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
Sb Sb0 1 0.25303200 0.25539800 0.99639800 1
Sb Sb1 1 0.75482800 0.25360200 0.99460200 1
Sb Sb2 1 0.25539800 0.25303200 0.49517200 1
Sb Sb3 1 0.25360200 0.75482800 0.99696800 1
H H4 1 0.51196800 0.83753800 0.58568500 1
H H5 1 0.83753800 0.51196800 0.06481000 1
H H6 1 0.18519000 0.66431500 0.41246200 1
H H7 1 0.66431500 0.18519000 0.73803200 1
O O8 1 0.35205700 0.91263800 0.65692600 1
O O9 1 0.91263800 0.35205700 0.07837900 1
O O10 1 0.94251100 0.94251100 0.05748900 1
O O11 1 0.32068700 0.32068700 0.67931300 1
O O12 1 0.31049800 0.94205100 0.06789900 1
O O13 1 0.94205100 0.31049800 0.67955200 1
O O14 1 0.17162100 0.59307400 0.33736200 1
O O15 1 0.59307400 0.17162100 0.89794300 1
O O16 1 0.57068700 0.57068700 0.92931300 1
O O17 1 0.19251100 0.19251100 0.30748900 1
O O18 1 0.18210100 0.57044800 0.93950200 1
O O19 1 0.57044800 0.18210100 0.30794900 1
|
# generated using pymatgen
data_SbHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98490400
_cell_length_b 10.75917800
_cell_length_c 10.76171000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbHO3
_chemical_formula_sum 'Sb16 H16 O48'
_cell_volume 1156.12361140
_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
Sb Sb0 1 0.37410200 0.87528500 0.75421500 1.0
Sb Sb1 1 0.37589800 0.12528500 0.50421500 1.0
Sb Sb2 1 0.62589800 0.12471500 0.75421500 1.0
Sb Sb3 1 0.12410200 0.37471500 0.50421500 1.0
Sb Sb4 1 0.37410200 0.37528500 0.25421500 1.0
Sb Sb5 1 0.37589800 0.62528500 0.00421500 1.0
Sb Sb6 1 0.62589800 0.62471500 0.25421500 1.0
Sb Sb7 1 0.12410200 0.87471500 0.00421500 1.0
Sb Sb8 1 0.87410200 0.87528500 0.25421500 1.0
Sb Sb9 1 0.87589800 0.12528500 0.00421500 1.0
Sb Sb10 1 0.12589800 0.12471500 0.25421500 1.0
Sb Sb11 1 0.62410200 0.37471500 0.00421500 1.0
Sb Sb12 1 0.87410200 0.37528500 0.75421500 1.0
Sb Sb13 1 0.87589800 0.62528500 0.50421500 1.0
Sb Sb14 1 0.12589800 0.62471500 0.75421500 1.0
Sb Sb15 1 0.62410200 0.87471500 0.50421500 1.0
H H16 1 0.78838850 0.95117350 0.67475300 1.0
H H17 1 0.21161150 0.04882650 0.67475300 1.0
H H18 1 0.46161150 0.20117350 0.92475300 1.0
H H19 1 0.53838850 0.79882650 0.92475300 1.0
H H20 1 0.78838850 0.45117350 0.17475300 1.0
H H21 1 0.21161150 0.54882650 0.17475300 1.0
H H22 1 0.46161150 0.70117350 0.42475300 1.0
H H23 1 0.53838850 0.29882650 0.42475300 1.0
H H24 1 0.28838850 0.95117350 0.17475300 1.0
H H25 1 0.71161150 0.04882650 0.17475300 1.0
H H26 1 0.96161150 0.20117350 0.42475300 1.0
H H27 1 0.03838850 0.79882650 0.42475300 1.0
H H28 1 0.28838850 0.45117350 0.67475300 1.0
H H29 1 0.71161150 0.54882650 0.67475300 1.0
H H30 1 0.96161150 0.70117350 0.92475300 1.0
H H31 1 0.03838850 0.29882650 0.92475300 1.0
O O32 1 0.71521800 0.99550850 0.63234750 1.0
O O33 1 0.28478200 0.00449150 0.63234750 1.0
O O34 1 0.00000000 0.00000000 0.94251100 1.0
O O35 1 0.50000000 0.00000000 0.82068700 1.0
O O36 1 0.99502500 0.31080150 0.62627450 1.0
O O37 1 0.00497500 0.68919850 0.62627450 1.0
O O38 1 0.53478200 0.24550850 0.88234750 1.0
O O39 1 0.46521800 0.75449150 0.88234750 1.0
O O40 1 0.25000000 0.25000000 0.57068700 1.0
O O41 1 0.25000000 0.75000000 0.69251100 1.0
O O42 1 0.24502500 0.93919850 0.87627450 1.0
O O43 1 0.75497500 0.06080150 0.87627450 1.0
O O44 1 0.71521800 0.49550850 0.13234750 1.0
O O45 1 0.28478200 0.50449150 0.13234750 1.0
O O46 1 0.00000000 0.50000000 0.44251100 1.0
O O47 1 0.50000000 0.50000000 0.32068700 1.0
O O48 1 0.99502500 0.81080150 0.12627450 1.0
O O49 1 0.00497500 0.18919850 0.12627450 1.0
O O50 1 0.53478200 0.74550850 0.38234750 1.0
O O51 1 0.46521800 0.25449150 0.38234750 1.0
O O52 1 0.25000000 0.75000000 0.07068700 1.0
O O53 1 0.25000000 0.25000000 0.19251100 1.0
O O54 1 0.24502500 0.43919850 0.37627450 1.0
O O55 1 0.75497500 0.56080150 0.37627450 1.0
O O56 1 0.21521800 0.99550850 0.13234750 1.0
O O57 1 0.78478200 0.00449150 0.13234750 1.0
O O58 1 0.50000000 0.00000000 0.44251100 1.0
O O59 1 0.00000000 0.00000000 0.32068700 1.0
O O60 1 0.49502500 0.31080150 0.12627450 1.0
O O61 1 0.50497500 0.68919850 0.12627450 1.0
O O62 1 0.03478200 0.24550850 0.38234750 1.0
O O63 1 0.96521800 0.75449150 0.38234750 1.0
O O64 1 0.75000000 0.25000000 0.07068700 1.0
O O65 1 0.75000000 0.75000000 0.19251100 1.0
O O66 1 0.74502500 0.93919850 0.37627450 1.0
O O67 1 0.25497500 0.06080150 0.37627450 1.0
O O68 1 0.21521800 0.49550850 0.63234750 1.0
O O69 1 0.78478200 0.50449150 0.63234750 1.0
O O70 1 0.50000000 0.50000000 0.94251100 1.0
O O71 1 0.00000000 0.50000000 0.82068700 1.0
O O72 1 0.49502500 0.81080150 0.62627450 1.0
O O73 1 0.50497500 0.18919850 0.62627450 1.0
O O74 1 0.03478200 0.74550850 0.88234750 1.0
O O75 1 0.96521800 0.25449150 0.88234750 1.0
O O76 1 0.75000000 0.75000000 0.57068700 1.0
O O77 1 0.75000000 0.25000000 0.69251100 1.0
O O78 1 0.74502500 0.43919850 0.87627450 1.0
O O79 1 0.25497500 0.56080150 0.87627450 1.0
|
[
[
1.637739870112319,
0.02179896451523181,
2.8605293813512587
],
[
4.898371181226265,
0.03266818724409267,
-2.519574395749269
],
[
0.4555673236210935,
3.0551714764840256,
1.150513397410054
],
[
1.6428104469676037,
0.01834937823714218,
-0.8095584086523477
],
[
2.3411937351438294,
2.5073953312404997,
-0.579886078728534
],
[
3.2149926279063514,
5.659681739311401,
-3.4541066393244075
],
[
-0.198856131811367,
3.555724601152217,
3.611611521195161
],
[
3.6964343880773236,
1.5854056457874113,
3.09019437013216
],
[
1.4709513842109767,
2.0762515136309396,
-0.417505261683622
],
[
3.736048874189742,
5.5775634301755925,
-4.285571254637724
],
[
3.8805048019842894,
5.703987741314736,
0.09536508528942729
],
[
1.3203320103785898,
1.9407674995824975,
2.529924032005643
],
[
-0.20679877105060016,
5.64098740244645,
-2.3656620179550427
],
[
5.36379153741685,
1.9393210941079986,
-2.433235212310867
],
[
-0.4665770419863248,
4.010222723055025,
2.78015424661833
],
[
3.614978089351688,
0.6176393452334871,
3.252582526791739
],
[
3.5442692276088184,
0.42779106182348614,
-1.1401637595758223
],
[
-0.4020316262812952,
4.191011303555725,
-0.17908499339769307
],
[
1.0402889848516614,
0.3661281941261798,
4.7000634794256655
],
[
2.0581045704792316,
4.188227426910248,
1.2368525800398393
]
] |
[
[
6.506473645495812,
0,
-3.395637712894343
],
[
-2.3892752234251002,
6.051905751036048,
-3.395637706568487
],
[
0,
0,
7.34017558
]
] |
[
51,
51,
51,
51,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.592313
| 1.1867
| 0.0158
| 43
| 43
|
[
"H",
"O",
"Sb"
] |
mp-1102596
|
mp-1102596
|
Sm2In8Co
|
# generated using pymatgen
data_Sm2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65270900
_cell_length_b 4.65270900
_cell_length_c 12.15787300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2In8Co
_chemical_formula_sum 'Sm2 In8 Co1'
_cell_volume 263.18999997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69409400 1
Sm Sm1 1 0.00000000 0.00000000 0.30590600 1
In In2 1 0.50000000 0.00000000 0.88235200 1
In In3 1 0.00000000 0.50000000 0.88235200 1
In In4 1 0.50000000 0.00000000 0.11764800 1
In In5 1 0.00000000 0.50000000 0.11764800 1
In In6 1 0.50000000 0.00000000 0.50000000 1
In In7 1 0.00000000 0.50000000 0.50000000 1
In In8 1 0.50000000 0.50000000 0.69846100 1
In In9 1 0.50000000 0.50000000 0.30153900 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sm2In8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65270900
_cell_length_b 4.65270900
_cell_length_c 12.15787300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2In8Co
_chemical_formula_sum 'Sm2 In8 Co1'
_cell_volume 263.18999997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69409400 1.0
Sm Sm1 1 0.00000000 0.00000000 0.30590600 1.0
In In2 1 0.50000000 0.00000000 0.88235200 1.0
In In3 1 0.00000000 0.50000000 0.88235200 1.0
In In4 1 0.50000000 0.00000000 0.11764800 1.0
In In5 1 0.00000000 0.50000000 0.11764800 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.00000000 0.50000000 0.50000000 1.0
In In8 1 0.50000000 0.50000000 0.69846100 1.0
In In9 1 0.50000000 0.50000000 0.30153900 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
8.438706702062
],
[
0,
0,
3.7191662979380005
],
[
2.3263545,
0,
10.727523557296001
],
[
-1.4244812960535206e-16,
2.3263545,
10.727523557296001
],
[
2.3263545,
0,
1.4303494427040002
],
[
-1.4244812960535206e-16,
2.3263545,
1.4303494427040002
],
[
2.3263545,
0,
6.0789365
],
[
-1.4244812960535206e-16,
2.3263545,
6.0789365
],
[
2.3263545,
2.3263545,
8.491800133453001
],
[
2.3263545,
2.3263545,
3.6660728665470006
],
[
0,
0,
0
]
] |
[
[
4.652709,
0,
2.848962592107041e-16
],
[
-2.848962592107041e-16,
4.652709,
2.848962592107041e-16
],
[
0,
0,
12.157873
]
] |
[
62,
62,
49,
49,
49,
49,
49,
49,
49,
49,
27
] |
[
1,
1,
1
] | -0.324358
| 0
| 0.006435
| 123
| 123
|
[
"Co",
"In",
"Sm"
] |
mp-16723
|
mp-16723
|
Y3Al2
|
# generated using pymatgen
data_Y3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25350400
_cell_length_b 8.25350400
_cell_length_c 7.64016300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Al2
_chemical_formula_sum 'Y12 Al8'
_cell_volume 520.45041166
_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 0.50000000 0.00000000 0.25000000 1
Y Y1 1 0.50000000 0.00000000 0.75000000 1
Y Y2 1 0.00000000 0.50000000 0.25000000 1
Y Y3 1 0.00000000 0.50000000 0.75000000 1
Y Y4 1 0.34782300 0.34782300 0.00000000 1
Y Y5 1 0.84782300 0.15217700 0.50000000 1
Y Y6 1 0.15217700 0.84782300 0.50000000 1
Y Y7 1 0.65217700 0.65217700 0.00000000 1
Y Y8 1 0.79940500 0.20059500 0.00000000 1
Y Y9 1 0.70059500 0.70059500 0.50000000 1
Y Y10 1 0.29940500 0.29940500 0.50000000 1
Y Y11 1 0.20059500 0.79940500 0.00000000 1
Al Al12 1 0.11883300 0.11883300 0.19753800 1
Al Al13 1 0.61883300 0.38116700 0.69753800 1
Al Al14 1 0.38116700 0.61883300 0.69753800 1
Al Al15 1 0.88116700 0.88116700 0.19753800 1
Al Al16 1 0.38116700 0.61883300 0.30246200 1
Al Al17 1 0.61883300 0.38116700 0.30246200 1
Al Al18 1 0.11883300 0.11883300 0.80246200 1
Al Al19 1 0.88116700 0.88116700 0.80246200 1
|
# generated using pymatgen
data_Y3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25350400
_cell_length_b 8.25350400
_cell_length_c 7.64016300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Al2
_chemical_formula_sum 'Y12 Al8'
_cell_volume 520.45041166
_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 0.50000000 0.25000000 1.0
Y Y1 1 0.00000000 0.50000000 0.75000000 1.0
Y Y2 1 0.50000000 0.00000000 0.25000000 1.0
Y Y3 1 0.50000000 0.00000000 0.75000000 1.0
Y Y4 1 0.34782300 0.34782300 0.00000000 1.0
Y Y5 1 0.15217700 0.84782300 0.50000000 1.0
Y Y6 1 0.84782300 0.15217700 0.50000000 1.0
Y Y7 1 0.65217700 0.65217700 0.00000000 1.0
Y Y8 1 0.20059500 0.79940500 0.00000000 1.0
Y Y9 1 0.70059500 0.70059500 0.50000000 1.0
Y Y10 1 0.29940500 0.29940500 0.50000000 1.0
Y Y11 1 0.79940500 0.20059500 0.00000000 1.0
Al Al12 1 0.11883300 0.11883300 0.19753800 1.0
Al Al13 1 0.38116700 0.61883300 0.69753800 1.0
Al Al14 1 0.61883300 0.38116700 0.69753800 1.0
Al Al15 1 0.88116700 0.88116700 0.19753800 1.0
Al Al16 1 0.61883300 0.38116700 0.30246200 1.0
Al Al17 1 0.38116700 0.61883300 0.30246200 1.0
Al Al18 1 0.11883300 0.11883300 0.80246200 1.0
Al Al19 1 0.88116700 0.88116700 0.80246200 1.0
|
[
[
1.9100407499999998,
4.126752,
3.696469459201724e-16
],
[
5.730122250000001,
4.126752,
6.035594749930235e-16
],
[
1.9100407499999996,
8.253504,
4.126752000000001
],
[
5.73012225,
8.253504,
4.126752000000001
],
[
7.640163,
2.8707585217919998,
2.870758521792
],
[
3.8200814999999997,
6.997510521792001,
1.2559934782080007
],
[
3.8200815,
1.255993478208,
6.997510521792001
],
[
-3.295981010256157e-16,
5.382745478207999,
5.382745478208
],
[
-4.040043883031483e-16,
6.59789236512,
1.6556116348800003
],
[
3.8200814999999997,
5.782363634879999,
5.78236363488
],
[
3.8200815,
2.4711403651199997,
2.47114036512
],
[
-1.0137697446434539e-16,
1.6556116348799998,
6.59789236512
],
[
1.509222518694,
0.9807886408319999,
0.980788640832
],
[
5.329304018694,
5.107540640831999,
3.1459633591680007
],
[
5.329304018694,
3.1459633591680003,
5.107540640832
],
[
1.5092225186939998,
7.272715359168,
7.272715359168
],
[
2.310858981306,
3.1459633591680003,
5.107540640832
],
[
2.3108589813059996,
5.107540640831999,
3.1459633591680007
],
[
6.130940481306,
0.9807886408319999,
0.9807886408320003
],
[
6.130940481305999,
7.272715359168,
7.272715359168001
]
] |
[
[
7.640163,
0,
4.67825058145702e-16
],
[
-5.053813627674938e-16,
8.253504,
5.053813627674938e-16
],
[
0,
0,
8.253504
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.354527
| 0
| 0.003501
| 136
| 136
|
[
"Y",
"Al"
] |
mp-1069057
|
mp-1069057
|
Sr(CoSi)2
|
# generated using pymatgen
data_Sr(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10384831
_cell_length_b 6.10384831
_cell_length_c 6.10384831
_cell_angle_alpha 142.27686070
_cell_angle_beta 142.27686070
_cell_angle_gamma 54.41197633
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CoSi)2
_chemical_formula_sum 'Sr1 Co2 Si2'
_cell_volume 84.55087376
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.64653200 0.64653200 0.00000000 1
Si Si4 1 0.35346800 0.35346800 0.00000000 1
|
# generated using pymatgen
data_Sr(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94653800
_cell_length_b 3.94653800
_cell_length_c 10.85714200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CoSi)2
_chemical_formula_sum 'Sr2 Co4 Si4'
_cell_volume 169.10174750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.85346800 1.0
Si Si7 1 0.00000000 0.00000000 0.64653200 1.0
Si Si8 1 0.00000000 0.00000000 0.35346800 1.0
Si Si9 1 0.50000000 0.50000000 0.14653200 1.0
|
[
[
0,
0,
0
],
[
2.6919976960814527,
0.927274126383647,
1.776076411349755
],
[
0.6067562545855627,
2.781822379150941,
1.7760764115281844
],
[
2.132749989232647,
2.3980495819162884,
0.13906541444184004
],
[
1.1660039614343685,
1.3110469236182996,
3.4130874084361
]
] |
[
[
3.734618416829397,
0,
-1.2758477437394597
],
[
-0.435864466162382,
3.709096505534588,
-1.2758477433826003
],
[
0,
0,
6.10384831
]
] |
[
38,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.499839
| 0
| 0
| 139
| 139
|
[
"Co",
"Si",
"Sr"
] |
mp-1227001
|
mp-1227001
|
Cd2GaCuSe4
|
# generated using pymatgen
data_Cd2GaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26280552
_cell_length_b 7.26280552
_cell_length_c 7.26280552
_cell_angle_alpha 131.86796604
_cell_angle_beta 131.86796604
_cell_angle_gamma 70.43764027
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2GaCuSe4
_chemical_formula_sum 'Cd2 Ga1 Cu1 Se4'
_cell_volume 208.18172268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.75000000 0.25000000 0.50000000 1
Cd Cd1 1 0.25000000 0.75000000 0.50000000 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.63917500 0.63917500 0.49917000 1
Se Se5 1 0.36082500 0.85999400 0.00000000 1
Se Se6 1 0.14000600 0.14000600 0.50083000 1
Se Se7 1 0.85999400 0.36082500 0.00000000 1
|
# generated using pymatgen
data_Cd2GaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92338400
_cell_length_b 5.92338400
_cell_length_c 11.86677800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2GaCuSe4
_chemical_formula_sum 'Cd4 Ga2 Cu2 Se8'
_cell_volume 416.36344527
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.50000000 0.75000000 1.0
Cd Cd1 1 0.50000000 0.00000000 0.75000000 1.0
Cd Cd2 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd3 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.75041500 0.24958500 0.61041000 1.0
Se Se9 1 0.25041500 0.25041500 0.88959000 1.0
Se Se10 1 0.24958500 0.75041500 0.61041000 1.0
Se Se11 1 0.74958500 0.74958500 0.88959000 1.0
Se Se12 1 0.25041500 0.74958500 0.11041000 1.0
Se Se13 1 0.75041500 0.75041500 0.38959000 1.0
Se Se14 1 0.74958500 0.25041500 0.11041000 1.0
Se Se15 1 0.24958500 0.24958500 0.38959000 1.0
|
[
[
3.7866801536229753,
1.3249554598174365,
1.215912085622632
],
[
0.5430385085494229,
3.97486637945231,
1.2159120856072598
],
[
2.164859331086199,
2.649910919634873,
4.847314845614945
],
[
0,
0,
0
],
[
3.3059436935671105,
0.7420015566069609,
3.776930781413927
],
[
1.5622707362783559,
1.9123082151545059,
-0.13937339304909482
],
[
0.06769082334304158,
3.3875189239370793,
3.7769404760282717
],
[
3.7235320711562907,
4.557814982840947,
-2.5508495219333205
]
] |
[
[
5.408500976159752,
0,
-2.415490674369682
],
[
-1.0787823139873536,
5.299821839269747,
-2.415490674400426
],
[
0,
0,
7.26280552
]
] |
[
48,
48,
31,
29,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.765152
| 0.392
| 0.019582
| 121
| 121
|
[
"Cd",
"Cu",
"Ga",
"Se"
] |
mp-27705
|
mp-27705
|
Li2Si
|
# generated using pymatgen
data_Li2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63566920
_cell_length_b 6.63566920
_cell_length_c 6.63566960
_cell_angle_alpha 38.20793760
_cell_angle_beta 38.20793760
_cell_angle_gamma 38.20793633
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Si
_chemical_formula_sum 'Li4 Si2'
_cell_volume 100.37576692
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64426300 0.64426300 0.64426300 1
Li Li1 1 0.35573700 0.35573700 0.35573700 1
Li Li2 1 0.20487000 0.20487000 0.20487000 1
Li Li3 1 0.79513000 0.79513000 0.79513000 1
Si Si4 1 0.93776200 0.93776200 0.93776200 1
Si Si5 1 0.06223800 0.06223800 0.06223800 1
|
# generated using pymatgen
data_Li2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34348813
_cell_length_b 4.34348813
_cell_length_c 18.43071618
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Si
_chemical_formula_sum 'Li12 Si6'
_cell_volume 301.12729409
_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
Li Li0 1 0.66666667 0.33333333 0.97759633 1.0
Li Li1 1 0.66666667 0.33333333 0.68907033 1.0
Li Li2 1 0.33333333 0.66666667 0.87153667 1.0
Li Li3 1 0.00000000 0.00000000 0.79513000 1.0
Li Li4 1 0.33333333 0.66666667 0.31092967 1.0
Li Li5 1 0.33333333 0.66666667 0.02240367 1.0
Li Li6 1 0.00000000 0.00000000 0.20487000 1.0
Li Li7 1 0.66666667 0.33333333 0.12846333 1.0
Li Li8 1 0.00000000 0.00000000 0.64426300 1.0
Li Li9 1 0.00000000 0.00000000 0.35573700 1.0
Li Li10 1 0.66666667 0.33333333 0.53820333 1.0
Li Li11 1 0.33333333 0.66666667 0.46179667 1.0
Si Si12 1 0.00000000 0.00000000 0.93776200 1.0
Si Si13 1 0.33333333 0.66666667 0.72890467 1.0
Si Si14 1 0.66666667 0.33333333 0.27109533 1.0
Si Si15 1 0.00000000 0.00000000 0.06223800 1.0
Si Si16 1 0.33333333 0.66666667 0.60442867 1.0
Si Si17 1 0.66666667 0.33333333 0.39557133 1.0
|
[
[
3.8077429979813147,
2.3744922801455104,
2.277696397011465
],
[
2.1024877586837656,
1.311102391821544,
7.20107672984925
],
[
1.2108289751179748,
0.7550677804458905,
3.139787326691955
],
[
4.699401781547105,
2.930526891521165,
6.338985800168761
],
[
5.5423898148317585,
3.45621063077317,
3.905126863250358
],
[
0.3678409418333212,
0.22938404119388556,
5.573646263610357
]
] |
[
[
4.1042759310498305,
0,
1.4215517634303583
],
[
1.80595482561525,
3.685594671967055,
1.4215517634303583
],
[
0,
0,
6.6356696
]
] |
[
3,
3,
3,
3,
14,
14
] |
[
1,
1,
1
] | -0.189429
| 0
| 0.047961
| 166
| 166
|
[
"Li",
"Si"
] |
mp-979422
|
mp-979422
|
YGaAu2
|
# generated using pymatgen
data_YGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86638382
_cell_length_b 4.86638382
_cell_length_c 4.86638382
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGaAu2
_chemical_formula_sum 'Y1 Ga1 Au2'
_cell_volume 81.48995557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88210600
_cell_length_b 6.88210600
_cell_length_c 6.88210600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGaAu2
_chemical_formula_sum 'Y4 Ga4 Au8'
_cell_volume 325.95982200
_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 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 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
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.8096080084570403,
1.986692875256002,
4.86638382
],
[
1.404804004228521,
0.993346437628001,
2.433191910000001
],
[
4.2144120126855595,
2.980039312884004,
7.299575729999999
]
] |
[
[
4.2144120126855595,
0,
2.4331919099999997
],
[
1.4048040042285184,
3.973385750512006,
2.43319191
],
[
0,
0,
4.866383819999999
]
] |
[
39,
31,
79,
79
] |
[
1,
1,
1
] | -0.656628
| 0
| 0.033442
| 225
| 225
|
[
"Y",
"Ga",
"Au"
] |
mp-1189897
|
mp-1189897
|
Ba2ThS6
|
# generated using pymatgen
data_Ba2ThS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54936100
_cell_length_b 5.54936100
_cell_length_c 16.18872500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ThS6
_chemical_formula_sum 'Ba4 Th2 S12'
_cell_volume 498.53838342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13659800 1
Ba Ba1 1 0.50000000 0.50000000 0.63659800 1
Ba Ba2 1 0.50000000 0.50000000 0.36340200 1
Ba Ba3 1 0.00000000 0.00000000 0.86340200 1
Th Th4 1 0.00000000 0.00000000 0.50000000 1
Th Th5 1 0.50000000 0.50000000 0.00000000 1
S S6 1 0.31150500 0.50000000 0.16752200 1
S S7 1 0.68849500 0.50000000 0.16752200 1
S S8 1 0.00000000 0.81150500 0.66752200 1
S S9 1 0.00000000 0.18849500 0.66752200 1
S S10 1 0.18849500 0.00000000 0.33247800 1
S S11 1 0.81150500 0.00000000 0.33247800 1
S S12 1 0.50000000 0.68849500 0.83247800 1
S S13 1 0.50000000 0.31150500 0.83247800 1
S S14 1 0.00000000 0.50000000 0.97367100 1
S S15 1 0.00000000 0.50000000 0.47367100 1
S S16 1 0.50000000 0.00000000 0.52632900 1
S S17 1 0.50000000 0.00000000 0.02632900 1
|
# generated using pymatgen
data_Ba2ThS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54936100
_cell_length_b 5.54936100
_cell_length_c 16.18872500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ThS6
_chemical_formula_sum 'Ba4 Th2 S12'
_cell_volume 498.53838342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13659800 1.0
Ba Ba1 1 0.50000000 0.50000000 0.63659800 1.0
Ba Ba2 1 0.50000000 0.50000000 0.36340200 1.0
Ba Ba3 1 0.00000000 0.00000000 0.86340200 1.0
Th Th4 1 0.00000000 0.00000000 0.50000000 1.0
Th Th5 1 0.50000000 0.50000000 0.00000000 1.0
S S6 1 0.31150500 0.50000000 0.16752200 1.0
S S7 1 0.68849500 0.50000000 0.16752200 1.0
S S8 1 0.00000000 0.81150500 0.66752200 1.0
S S9 1 0.00000000 0.18849500 0.66752200 1.0
S S10 1 0.18849500 0.00000000 0.33247800 1.0
S S11 1 0.81150500 0.00000000 0.33247800 1.0
S S12 1 0.50000000 0.68849500 0.83247800 1.0
S S13 1 0.50000000 0.31150500 0.83247800 1.0
S S14 1 0.00000000 0.50000000 0.97367100 1.0
S S15 1 0.00000000 0.50000000 0.47367100 1.0
S S16 1 0.50000000 0.00000000 0.52632900 1.0
S S17 1 0.50000000 0.00000000 0.02632900 1.0
|
[
[
0,
0,
2.21134745755
],
[
2.7746805,
2.7746805,
10.305709957550002
],
[
2.7746805,
2.7746805,
5.883015042450001
],
[
0,
0,
13.977377542450002
],
[
0,
0,
8.0943625
],
[
2.7746805,
2.7746805,
3.3980035929815775e-16
],
[
1.7286536983049998,
2.7746805,
2.711967589450001
],
[
3.820707301695,
2.7746805,
2.711967589450001
],
[
-2.7574969057225153e-16,
4.503334198305001,
10.80633008945
],
[
-6.405066872590624e-17,
1.046026801695,
10.80633008945
],
[
1.046026801695,
0,
5.38239491055
],
[
4.503334198305001,
0,
5.38239491055
],
[
2.7746804999999997,
3.820707301695,
13.476757410550002
],
[
2.7746805,
1.728653698305,
13.476757410550002
],
[
-1.6990017964907888e-16,
2.7746805,
15.762492059475
],
[
-1.6990017964907888e-16,
2.7746805,
7.668129559475001
],
[
2.7746805,
0,
8.520595440525002
],
[
2.7746805,
0,
0.4262329405250002
]
] |
[
[
5.549361,
0,
3.3980035929815775e-16
],
[
-3.3980035929815775e-16,
5.549361,
3.3980035929815775e-16
],
[
0,
0,
16.188725
]
] |
[
56,
56,
56,
56,
90,
90,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.984189
| 1.5247
| 0
| 137
| 137
|
[
"Ba",
"S",
"Th"
] |
mp-1157
|
mp-1157
|
TaNi2
|
# generated using pymatgen
data_TaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53826142
_cell_length_b 4.53826142
_cell_length_c 4.53826142
_cell_angle_alpha 139.11911841
_cell_angle_beta 139.11911841
_cell_angle_gamma 59.19326696
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi2
_chemical_formula_sum 'Ta1 Ni2'
_cell_volume 39.64988252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.33370700 0.33370700 0.00000000 1
Ni Ni2 1 0.66629300 0.66629300 0.00000000 1
|
# generated using pymatgen
data_TaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16982600
_cell_length_b 3.16982600
_cell_length_c 7.89225400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNi2
_chemical_formula_sum 'Ta2 Ni4'
_cell_volume 79.29976492
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.66629300 1.0
Ni Ni3 1 0.50000000 0.50000000 0.83370700 1.0
Ni Ni4 1 0.50000000 0.50000000 0.16629300 1.0
Ni Ni5 1 0.00000000 0.00000000 0.33370700 1.0
|
[
[
0,
0,
0
],
[
0.8535081816590055,
0.9815809916828869,
2.2900655799933647
],
[
1.7041492293602591,
1.9598646228319028,
0.034176873144940355
]
] |
[
[
2.9702402028780273,
0,
-1.1070094835422648
],
[
-0.41258279185876257,
2.9414456145147905,
-1.1070094833194302
],
[
0,
0,
4.53826142
]
] |
[
73,
28,
28
] |
[
1,
1,
1
] | -0.334192
| 0
| 0.001449
| 139
| 139
|
[
"Ta",
"Ni"
] |
mp-568006
|
mp-568006
|
DyFe5
|
# generated using pymatgen
data_DyFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00648955
_cell_length_b 5.00648955
_cell_length_c 3.95305900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999401
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe5
_chemical_formula_sum 'Dy1 Fe5'
_cell_volume 85.80855362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.66666700 0.33333300 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Fe Fe4 1 0.33333300 0.66666700 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_DyFe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00648955
_cell_length_b 5.00648955
_cell_length_c 3.95305900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe5
_chemical_formula_sum 'Dy1 Fe5'
_cell_volume 85.80854856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.66666667 0.33333333 0.00000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.33333333 0.66666667 0.00000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.976529500000001,
2.1678736978917907,
3.7548669358591704
],
[
5.533235588650352e-16,
1.4452491319278602,
2.503244623906114
],
[
1.9765295,
3.405430446545316e-16,
2.5032447749999998
],
[
3.953059000000001,
2.8904982638557213,
-3.0218777398960315e-7
],
[
1.976529500000001,
2.1678736978917903,
1.2516221608591702
]
] |
[
[
3.953059,
0,
2.4205505255953187e-16
],
[
1.6599706765951057e-15,
4.3357473957835815,
-2.503245228281661
],
[
0,
0,
5.00648955
]
] |
[
66,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.045819
| 0
| 0.000402
| 191
| 191
|
[
"Dy",
"Fe"
] |
mp-27861
|
mp-27861
|
Ce(Re2Si)2
|
# generated using pymatgen
data_Ce(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30161936
_cell_length_b 7.30161936
_cell_length_c 4.08469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.96339836
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Re2Si)2
_chemical_formula_sum 'Ce1 Re4 Si2'
_cell_volume 118.72253460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Re Re1 1 0.18604500 0.81395500 0.50000000 1
Re Re2 1 0.30534900 0.69465100 0.00000000 1
Re Re3 1 0.81395500 0.18604500 0.50000000 1
Re Re4 1 0.69465100 0.30534900 0.00000000 1
Si Si5 1 0.41294200 0.58705800 0.50000000 1
Si Si6 1 0.58705800 0.41294200 0.50000000 1
|
# generated using pymatgen
data_Ce(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15201600
_cell_length_b 14.00054800
_cell_length_c 4.08469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Re2Si)2
_chemical_formula_sum 'Ce2 Re8 Si4'
_cell_volume 237.44506915
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1.0
Re Re2 1 0.50000000 0.31395500 0.50000000 1.0
Re Re3 1 0.50000000 0.19465100 0.00000000 1.0
Re Re4 1 0.00000000 0.18604500 0.50000000 1.0
Re Re5 1 0.00000000 0.30534900 0.00000000 1.0
Re Re6 1 0.00000000 0.81395500 0.50000000 1.0
Re Re7 1 0.00000000 0.69465100 0.00000000 1.0
Re Re8 1 0.50000000 0.68604500 0.50000000 1.0
Re Re9 1 0.50000000 0.80534900 0.00000000 1.0
Si Si10 1 0.50000000 0.08705800 0.50000000 1.0
Si Si11 1 0.00000000 0.41294200 0.50000000 1.0
Si Si12 1 0.00000000 0.58705800 0.50000000 1.0
Si Si13 1 0.50000000 0.91294200 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0423450000000005,
3.2400764965684363,
3.6238796057166094
],
[
4.084690000000001,
2.765168072458257,
2.0224941131453322
],
[
2.042345,
0.7405815208507531,
2.4972319785206136
],
[
4.08469,
1.215489944960932,
4.098617471091892
],
[
2.0423450000000005,
2.3368771343900745,
0.5783022226620159
],
[
2.0423450000000005,
1.643780883029115,
5.542809361575207
]
] |
[
[
4.08469,
0,
2.5011512670046014e-16
],
[
6.401386318428692e-16,
3.9806580174191892,
-1.1805077757627764
],
[
0,
0,
7.30161936
]
] |
[
58,
75,
75,
75,
75,
14,
14
] |
[
1,
1,
1
] | -0.447074
| 0
| 0
| 65
| 65
|
[
"Ce",
"Re",
"Si"
] |
mp-23880
|
mp-23880
|
FeH4(ClO)2
|
# generated using pymatgen
data_FeH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71436707
_cell_length_b 5.71436707
_cell_length_c 3.72111720
_cell_angle_alpha 82.48696308
_cell_angle_beta 82.48696308
_cell_angle_gamma 97.14894850
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeH4(ClO)2
_chemical_formula_sum 'Fe1 H4 Cl2 O2'
_cell_volume 118.18711824
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.22322800 0.60125000 0.15856600 1
H H2 1 0.39875000 0.77677200 0.84143400 1
H H3 1 0.60125000 0.22322800 0.15856600 1
H H4 1 0.77677200 0.39875000 0.84143400 1
Cl Cl5 1 0.23624200 0.23624200 0.42053900 1
Cl Cl6 1 0.76375800 0.76375800 0.57946100 1
O O7 1 0.75703900 0.24296100 0.00000000 1
O O8 1 0.24296100 0.75703900 0.00000000 1
|
# generated using pymatgen
data_FeH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56177601
_cell_length_b 8.56945201
_cell_length_c 3.72111720
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.39757906
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeH4(ClO)2
_chemical_formula_sum 'Fe2 H8 Cl4 O4'
_cell_volume 236.37423701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.00000000 1.0
H H2 1 0.58776100 0.18901100 0.15856600 1.0
H H3 1 0.41223900 0.18901100 0.84143400 1.0
H H4 1 0.58776100 0.81098900 0.15856600 1.0
H H5 1 0.41223900 0.81098900 0.84143400 1.0
H H6 1 0.08776100 0.68901100 0.15856600 1.0
H H7 1 0.91223900 0.68901100 0.84143400 1.0
H H8 1 0.08776100 0.31098900 0.15856600 1.0
H H9 1 0.91223900 0.31098900 0.84143400 1.0
Cl Cl10 1 0.76375800 0.00000000 0.42053900 1.0
Cl Cl11 1 0.23624200 0.00000000 0.57946100 1.0
Cl Cl12 1 0.26375800 0.50000000 0.42053900 1.0
Cl Cl13 1 0.73624200 0.50000000 0.57946100 1.0
O O14 1 0.50000000 0.74296100 0.00000000 1.0
O O15 1 0.50000000 0.25703900 0.00000000 1.0
O O16 1 0.00000000 0.24296100 0.00000000 1.0
O O17 1 0.00000000 0.75703900 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.5946818522701975,
3.3707629016110308,
0.43863520801872186
],
[
-0.073276902262726,
4.35478459976749,
1.6490545977534319
],
[
2.9150262327037493,
1.2514738644504404,
2.8676214060328147
],
[
0.2470674781708258,
2.2354955626069,
4.078040795767524
],
[
1.9375344409738675,
1.3244337121037726,
0.9000378751564673
],
[
0.9042148894671558,
4.281824752114159,
3.61663812862978
],
[
-0.2058906386784794,
1.3621021627248528,
4.153217412954372
],
[
3.0476399691195026,
4.244156301493078,
0.36345859083187565
]
] |
[
[
3.689171915458699,
0,
-0.48654269527620364
],
[
-0.8474225850176759,
5.606258464217931,
-0.7111483709375481
],
[
0,
0,
5.714367069999999
]
] |
[
26,
1,
1,
1,
1,
17,
17,
8,
8
] |
[
1,
1,
1
] | -1.306467
| 3.8026
| 0
| 12
| 12
|
[
"Cl",
"Fe",
"H",
"O"
] |
mp-14254
|
mp-14254
|
NdAlO3
|
# generated using pymatgen
data_NdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77424200
_cell_length_b 3.77424200
_cell_length_c 3.77424200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlO3
_chemical_formula_sum 'Nd1 Al1 O3'
_cell_volume 53.76370996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77424200
_cell_length_b 3.77424200
_cell_length_c 3.77424200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlO3
_chemical_formula_sum 'Nd1 Al1 O3'
_cell_volume 53.76370996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.8871209999999998,
1.887121,
1.8871210000000003
],
[
0,
0,
0
],
[
1.887121,
0,
1.1555283461268762e-16
],
[
0,
0,
1.887121
],
[
-1.1555283461268762e-16,
1.887121,
1.1555283461268762e-16
]
] |
[
[
3.774242,
0,
2.3110566922537524e-16
],
[
-2.3110566922537524e-16,
3.774242,
2.3110566922537524e-16
],
[
0,
0,
3.774242
]
] |
[
60,
13,
8,
8,
8
] |
[
1,
1,
1
] | -3.64498
| 2.9421
| 0.027491
| 221
| 221
|
[
"Nd",
"Al",
"O"
] |
mp-554994
|
mp-554994
|
Ta2Tl3Cu3S8
|
# generated using pymatgen
data_Ta2Tl3Cu3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30147182
_cell_length_b 10.30147182
_cell_length_c 7.44226537
_cell_angle_alpha 83.81463581
_cell_angle_beta 83.81463581
_cell_angle_gamma 31.45396645
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Tl3Cu3S8
_chemical_formula_sum 'Ta2 Tl3 Cu3 S8'
_cell_volume 409.52548736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85901300 0.40069500 0.31027300 1
Ta Ta1 1 0.59930500 0.14098700 0.68972700 1
Tl Tl2 1 0.32210100 0.31159900 0.21221300 1
Tl Tl3 1 0.68840100 0.67789900 0.78778700 1
Tl Tl4 1 0.98780700 0.01219300 0.00000000 1
Cu Cu5 1 0.73159300 0.26840700 0.50000000 1
Cu Cu6 1 0.35476100 0.89617600 0.31966600 1
Cu Cu7 1 0.10382400 0.64523900 0.68033400 1
S S8 1 0.26240400 0.30618600 0.62838800 1
S S9 1 0.05536800 0.13199700 0.55985800 1
S S10 1 0.69381400 0.73759600 0.37161200 1
S S11 1 0.14764400 0.17945400 0.07397300 1
S S12 1 0.86800300 0.94463200 0.44014200 1
S S13 1 0.45670400 0.46511400 0.75288900 1
S S14 1 0.53488600 0.54329600 0.24711100 1
S S15 1 0.82054600 0.85235600 0.92602700 1
|
# generated using pymatgen
data_Ta2Tl3Cu3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.83165599
_cell_length_b 5.58450600
_cell_length_c 7.44226537
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.42691857
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Tl3Cu3S8
_chemical_formula_sum 'Ta4 Tl6 Cu6 S16'
_cell_volume 819.05097433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87014600 0.27084100 0.31027300 1.0
Ta Ta1 1 0.62985400 0.77084100 0.68972700 1.0
Ta Ta2 1 0.37014600 0.77084100 0.31027300 1.0
Ta Ta3 1 0.12985400 0.27084100 0.68972700 1.0
Tl Tl4 1 0.68315000 0.99474900 0.21221300 1.0
Tl Tl5 1 0.81685000 0.49474900 0.78778700 1.0
Tl Tl6 1 0.00000000 0.01219300 0.00000000 1.0
Tl Tl7 1 0.18315000 0.49474900 0.21221300 1.0
Tl Tl8 1 0.31685000 0.99474900 0.78778700 1.0
Tl Tl9 1 0.50000000 0.51219300 0.00000000 1.0
Cu Cu10 1 0.00000000 0.26840700 0.50000000 1.0
Cu Cu11 1 0.87453150 0.77070750 0.31966600 1.0
Cu Cu12 1 0.62546850 0.27070750 0.68033400 1.0
Cu Cu13 1 0.50000000 0.76840700 0.50000000 1.0
Cu Cu14 1 0.37453150 0.27070750 0.31966600 1.0
Cu Cu15 1 0.12546850 0.77070750 0.68033400 1.0
S S16 1 0.71570500 0.02189100 0.62838800 1.0
S S17 1 0.90631750 0.03831450 0.55985800 1.0
S S18 1 0.78429500 0.52189100 0.37161200 1.0
S S19 1 0.83645100 0.01590500 0.07397300 1.0
S S20 1 0.59368250 0.53831450 0.44014200 1.0
S S21 1 0.53909100 0.00420500 0.75288900 1.0
S S22 1 0.96090900 0.50420500 0.24711100 1.0
S S23 1 0.66354900 0.51590500 0.92602700 1.0
S S24 1 0.21570500 0.52189100 0.62838800 1.0
S S25 1 0.40631750 0.53831450 0.55985800 1.0
S S26 1 0.28429500 0.02189100 0.37161200 1.0
S S27 1 0.33645100 0.51590500 0.07397300 1.0
S S28 1 0.09368250 0.03831450 0.44014200 1.0
S S29 1 0.03909100 0.50420500 0.75288900 1.0
S S30 1 0.46090900 0.00420500 0.24711100 1.0
S S31 1 0.16354900 0.01590500 0.92602700 1.0
|
[
[
3.15147082869883,
2.294622110594031,
6.470129708976433
],
[
4.461835196365025,
5.100871891765281,
0.8220140451675194
],
[
3.6525437669350564,
1.5694199687226769,
2.5612282695959014
],
[
1.5535517309323044,
5.826074033636636,
5.408775247358717
],
[
5.309902748535978,
2.7387119531361336e-16,
-1.4952449638304919
],
[
3.819736847015725,
3.697747001179657,
-1.5083483824436306
],
[
0.48591872160371796,
2.3640879857581925,
7.302962300571345
],
[
1.7533769912208854,
5.03140601660112,
1.5024788218086593
],
[
3.587667495380235,
4.647239685154564,
2.890045234846271
],
[
4.53948526010758,
4.14042648117288,
6.6085058173054465
],
[
1.326627315914215,
2.7482543172047493,
5.162128055775242
],
[
4.394097024960682,
0.5470668778365255,
5.630502536962028
],
[
0.198242291002279,
3.255067521186433,
1.4933880273584437
],
[
2.705245986269009,
5.5679860839423005,
-0.6079870992902572
],
[
2.399189085239445,
1.827507918417012,
8.606617739514867
],
[
0.5845526205326282,
6.848427124522788,
2.4035487189837053
]
] |
[
[
5.3754455562027585,
0,
-1.5137015265436395
],
[
-0.22580298756663936,
7.395494002359312,
-0.801869883069982
],
[
0,
0,
10.30147182
]
] |
[
73,
73,
81,
81,
81,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.912701
| 1.9486
| 0
| 5
| 5
|
[
"Cu",
"S",
"Ta",
"Tl"
] |
mp-977555
|
mp-977555
|
MgNbRh2
|
# generated using pymatgen
data_MgNbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46720790
_cell_length_b 4.46720790
_cell_length_c 4.46720790
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNbRh2
_chemical_formula_sum 'Mg1 Nb1 Rh2'
_cell_volume 63.03670390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgNbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31758600
_cell_length_b 6.31758600
_cell_length_c 6.31758600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNbRh2
_chemical_formula_sum 'Mg4 Nb4 Rh8'
_cell_volume 252.14681539
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.579143683591023,
1.8237299883216644,
4.4672079
],
[
0,
0,
0
],
[
3.8687155253865346,
2.7355949824824957,
6.700811850000001
],
[
1.2895718417955115,
0.9118649941608318,
2.23360395
]
] |
[
[
3.868715525386534,
0,
2.2336039500000004
],
[
1.2895718417955115,
3.647459976643327,
2.2336039500000004
],
[
0,
0,
4.4672079
]
] |
[
12,
41,
45,
45
] |
[
1,
1,
1
] | -0.490099
| 0
| 0
| 225
| 225
|
[
"Mg",
"Nb",
"Rh"
] |
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