positions
listlengths 3
180
| cell
listlengths 9
9
| atomic_numbers
listlengths 1
60
| pbc
listlengths 3
3
| material_id
stringlengths 4
18
| reduced_formula
stringlengths 1
18
| space_group
stringclasses 174
values | chemical_system
stringlengths 1
19
| num_sites
int64 1
20
| cif
stringlengths 689
3.84k
| energy_above_hull
float64 0
0.1
| dft_band_gap
float64 0
9.72
⌀ | dft_bulk_modulus
float64 0.54
401
⌀ | dft_mag_density
float64 -0.18
0.23
⌀ | hhi_score
float64 0
9.1k
| ml_bulk_modulus
float64 1.13
399
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
-0.06578332458402916,
4.931362799602686,
-0.15091496581815692,
4.635632773718492,
0.7523094437366271,
2.856149650315882,
1.3183396050944742,
3.1091124571776385,
3.024431751537334,
3.2515098440399903,
2.574559786161675,
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2.319206412898878,
5.105984251220085,
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2.250643036235586,
0.5776879921192286,
5.163249387412868,
4.392354162567819,
4.140696695874826,
2.2980387838915894,
0.1774952865666446,
1.542975547464487,
0.4071959006061357,
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2.8418361216696573,
-1.9156677889574267,
3.709559195641586,
2.841836121669657,
-3.1576545154106417
] |
[
5.698537884297418,
0,
-2.483973452906431,
-1.1286884351629545,
5.683672243339314,
-2.5893488514616383,
0,
0,
7.778556988865794
] |
[
39,
39,
39,
39,
50,
50,
50,
50,
44,
44
] |
[
1,
1,
1
] |
alex<agm003390691>
|
Y2Sn2Ru
|
Ibam
|
Ru-Sn-Y
| 10
|
# generated using pymatgen
data_Y2Sn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21638626
_cell_length_b 6.34687287
_cell_length_c 7.77855699
_cell_angle_alpha 114.07752660
_cell_angle_beta 113.55222481
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Sn2Ru
_chemical_formula_sum 'Y4 Sn4 Ru2'
_cell_volume 251.93673907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83969428 0.54702529 0.67938856 1
Y Y1 1 0.16030572 0.45297471 0.32061144 1
Y Y2 1 0.66030572 0.86763673 0.32061144 1
Y Y3 1 0.33969428 0.13236327 0.67938856 1
Sn Sn4 1 0.41508241 0.72852489 0.83016481 1
Sn Sn5 1 0.58491759 0.27147511 0.16983519 1
Sn Sn6 1 0.08491759 0.89836008 0.16983519 1
Sn Sn7 1 0.91508241 0.10163992 0.83016481 1
Ru Ru8 1 0.75000000 0.50000000 0.00000000 1
Ru Ru9 1 0.25000000 0.50000000 0.00000000 1
| 0.078435
| null | null | 0.00001
| 3,197.243821
| 72.985489
|
[
0.4413581764901112,
1.151952265,
1.263337540368686,
3.7810090442173223,
3.455856795,
4.042124506529643,
1.57240824405761,
1.151952265,
4.500839611266821,
2.649958976649824,
3.455856795,
0.8046224356315079,
3.174350595666558,
1.151952265,
2.3056337535296745,
1.048016625040876,
3.455856795,
2.9998282933686546
] |
[
4.222367220707434,
0,
-1.4751214431016706,
-2.8214693082055874e-16,
4.60780906,
2.8214693082055874e-16,
0,
0,
6.78058349
] |
[
39,
39,
50,
50,
44,
44
] |
[
1,
1,
1
] |
alex<agm002245884>
|
YSnRu
|
Cmcm
|
Ru-Sn-Y
| 6
|
# generated using pymatgen
data_YSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47262431
_cell_length_b 4.60780906
_cell_length_c 6.78058349
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.25731450
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnRu
_chemical_formula_sum 'Y2 Sn2 Ru2'
_cell_volume 131.92209614
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10452861 0.25000000 0.20905722 1
Y Y1 1 0.89547139 0.75000000 0.79094278 1
Sn Sn2 1 0.37239969 0.25000000 0.74479938 1
Sn Sn3 1 0.62760031 0.75000000 0.25520062 1
Ru Ru4 1 0.75179406 0.25000000 0.50358812 1
Ru Ru5 1 0.24820594 0.75000000 0.49641188 1
| 0.051401
| null | null | -0.000043
| 3,983.503649
| 101.041969
|
[
3.4225999499999995,
6.8201265670352225,
5.555787806741992,
1.14086665,
0.16040679296477758,
2.5226195432580094,
3.42259995,
3.3298598870352225,
6.56182321825801,
1.1408666499999998,
3.6506734729647774,
1.5165841317419915,
3.42259995,
2.3443863707879014,
3.4648425649234222,
1.14086665,
1.1458803092120984,
7.504046239923422,
1.1408666499999998,
4.636146989212098,
4.613564785076579,
3.4225999499999995,
5.834653050787901,
0.5743611100765791,
1.1408666499999998,
5.35363880704369,
7.219660692652123,
1.1408666499999998,
1.8633721270436894,
4.897950332347878,
3.4225999499999995,
5.11716123295631,
3.180457017652123,
3.42259995,
1.6268945529563104,
0.8587466573478785
] |
[
4.5634666,
0,
2.7943173823529273e-16,
-4.274343917832659e-16,
6.98053336,
4.274343917832659e-16,
0,
0,
8.07840735
] |
[
39,
39,
39,
39,
50,
50,
50,
50,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002192840>
|
YSnRu
|
Pnma
|
Ru-Sn-Y
| 12
|
# generated using pymatgen
data_YSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56346660
_cell_length_b 6.98053336
_cell_length_c 8.07840735
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnRu
_chemical_formula_sum 'Y4 Sn4 Ru4'
_cell_volume 257.34114673
_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 0.75000000 0.97702084 0.68773306 1
Y Y1 1 0.25000000 0.02297916 0.31226694 1
Y Y2 1 0.75000000 0.47702084 0.81226694 1
Y Y3 1 0.25000000 0.52297916 0.18773306 1
Sn Sn4 1 0.75000000 0.33584631 0.42890169 1
Sn Sn5 1 0.25000000 0.16415369 0.92890169 1
Sn Sn6 1 0.25000000 0.66415369 0.57109831 1
Sn Sn7 1 0.75000000 0.83584631 0.07109831 1
Ru Ru8 1 0.25000000 0.76693836 0.89369852 1
Ru Ru9 1 0.25000000 0.26693836 0.60630148 1
Ru Ru10 1 0.75000000 0.73306164 0.39369852 1
Ru Ru11 1 0.75000000 0.23306164 0.10630148 1
| 0.029029
| null | null | -0
| 3,983.503649
| 115.088028
|
[
1.9452010649999998,
3.8840014697622736,
5.3143733058998475,
1.945201065,
1.6763136392112562e-16,
4.484858588200302,
1.9452010649999998,
2.6603815532220216,
1.535972005899848,
3.89040213,
2.905686530422325e-16,
1.970840113480944,
-2.962166748824161e-16,
4.837585417912392,
2.792981243259526,
3.89040213,
1.7067976050719031,
-0.9854200567404723,
-1.3357596202486662e-16,
2.181461007661432,
3.778401299999999,
1.9452010649999996,
6.544383022984295,
3.778401299999997,
-2.671519240497332e-16,
4.362922015322863,
-1.620126303484663e-15
] |
[
3.89040213,
0,
2.3821842579502727e-16,
-4.0072788607459983e-16,
6.544383022984295,
-3.7784013000000023,
0,
0,
7.556802599999999
] |
[
39,
39,
39,
50,
50,
50,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002245882>
|
YSnRu
|
P-62m
|
Ru-Sn-Y
| 9
|
# generated using pymatgen
data_YSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89040213
_cell_length_b 7.55680260
_cell_length_c 7.55680260
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnRu
_chemical_formula_sum 'Y3 Sn3 Ru3'
_cell_volume 192.39832264
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.59348627 0.59348627 1
Y Y1 1 0.50000000 0.40651373 0.00000000 1
Y Y2 1 0.50000000 0.00000000 0.40651373 1
Sn Sn3 1 0.00000000 0.73919656 0.00000000 1
Sn Sn4 1 0.00000000 0.00000000 0.73919656 1
Sn Sn5 1 0.00000000 0.26080344 0.26080344 1
Ru Ru6 1 0.00000000 0.66666667 0.33333333 1
Ru Ru7 1 0.50000000 0.00000000 0.00000000 1
Ru Ru8 1 0.00000000 0.33333333 0.66666667 1
| 0.033847
| null | null | -0.000178
| 3,983.503649
| 112.5588
|
[
2.316169069075045,
0,
4.507572370766447,
1.129164337020092,
0,
2.3394402437154485,
0.5858255087447318,
1.8312938726695127,
3.948669352390106,
1.7226667204357065,
1.8552917188575073,
0.581639833295664,
2.8595078976691695,
1.8312938726695127,
2.8983432622383125,
3.4453333891756754,
3.5297741953270583,
1.1632796491348996,
1.1368411947715131,
3.5537720415150527,
2.3167034349021782,
2.308492211942212,
3.5537720415150527,
4.530309179864059,
0,
0,
0
] |
[
3.445333406095137,
0,
1.1632796548100872,
1.722666703516245,
5.385065914184566,
0.5816398276204762,
0,
0,
5.683732959671808
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
51
] |
[
1,
1,
1
] |
alex<agm003267189>
|
Ni8Sb
|
I4/mmm
|
Ni-Sb
| 9
|
# generated using pymatgen
data_Ni8Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63641882
_cell_length_b 5.68373296
_cell_length_c 5.68373296
_cell_angle_alpha 84.12640442
_cell_angle_beta 71.34330094
_cell_angle_gamma 71.34330094
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni8Sb
_chemical_formula_sum 'Ni8 Sb1'
_cell_volume 105.45227280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.67226267 0.00000000 0.65547465 1
Ni Ni1 1 0.32773733 0.00000000 0.34452535 1
Ni Ni2 1 0.34006898 0.65993102 0.65993102 1
Ni Ni3 1 0.67226267 0.65547465 0.00000000 1
Ni Ni4 1 0.00000000 0.65993102 0.34006898 1
Ni Ni5 1 0.32773733 0.34452535 1.00000000 1
Ni Ni6 1 0.65993102 0.34006898 0.34006898 1
Ni Ni7 1 0.00000000 0.34006898 0.65993102 1
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1
| 0.025378
| null | null | 0.021499
| 1,891.241642
| 192.017014
|
[
-1.3858018984684008e-16,
2.26318625,
1.9356154615247707,
2.26318625,
0,
4.807212908475229,
-1.3858018984684008e-16,
2.26318625,
5.23272185732371,
2.26318625,
0,
1.5101065126762894,
0,
0,
0,
2.26318625,
2.26318625,
2.7716037969368017e-16
] |
[
4.5263725,
0,
2.7716037969368017e-16,
-2.7716037969368017e-16,
4.5263725,
2.7716037969368017e-16,
0,
0,
6.74282837
] |
[
39,
39,
50,
50,
44,
44
] |
[
1,
1,
1
] |
alex<agm002323648>
|
YSnRu
|
P4/nmm
|
Ru-Sn-Y
| 6
|
# generated using pymatgen
data_YSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52637250
_cell_length_b 4.52637250
_cell_length_c 6.74282837
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSnRu
_chemical_formula_sum 'Y2 Sn2 Ru2'
_cell_volume 138.14739165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28706284 1
Y Y1 1 0.50000000 0.00000000 0.71293716 1
Sn Sn2 1 0.00000000 0.50000000 0.77604257 1
Sn Sn3 1 0.50000000 0.00000000 0.22395743 1
Ru Ru4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.00000000 1
| 0
| null | null | -0.000041
| 3,983.503649
| 104.360657
|
[
4.092851697462258,
3.4113532341669,
7.1687688494693536,
1.2109390004153202,
1.405420180311742,
2.752724523367564,
0,
0,
0,
2.3848233595811275,
1.3997517050221153,
5.593197866962568,
2.918967338296451,
3.4170217094565265,
4.328295505874348
] |
[
4.028378625857415,
0,
1.7011069416741953,
1.2754120720201638,
4.816773414478642,
2.600046321162722,
0,
0,
5.62034011
] |
[
39,
39,
50,
44,
44
] |
[
1,
1,
1
] |
alex<agm002359348>
|
Y2SnRu2
|
Immm
|
Ru-Sn-Y
| 5
|
# generated using pymatgen
data_Y2SnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37282508
_cell_length_b 5.62034011
_cell_length_c 5.62034011
_cell_angle_alpha 62.44410633
_cell_angle_beta 67.10660003
_cell_angle_gamma 67.10660003
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2SnRu2
_chemical_formula_sum 'Y2 Sn1 Ru2'
_cell_volume 109.05588275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79177627 0.70822373 0.70822373 1
Y Y1 1 0.20822373 0.29177627 0.29177627 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.29059945 0.70940055 1
Ru Ru4 1 0.50000000 0.70940055 0.29059945 1
| 0.028657
| null | null | -0.000003
| 4,550.913816
| 102.663139
|
[
0.004763618468286629,
0.7706639928289081,
5.624731215000001,
2.1734131089405673,
4.630538532285776,
1.8749104050000005,
0.002939963455147659,
3.8814198283054995,
7.1568680998725815,
2.175236763953707,
1.519782696809184,
0.3427735201274187,
2.175236763953707,
1.519782696809184,
3.407047289872582,
0.002939963455147659,
3.8814198283054995,
4.09259433012742,
2.1740074433291112,
3.123457465370727,
5.624731215000001,
0.00416928407974284,
2.2777450597439564,
1.8749104050000003
] |
[
4.34235822,
0,
2.6589275474370995e-16,
-2.1641814925911462,
5.401202525114684,
3.56289462432104e-16,
0,
0,
7.49964162
] |
[
39,
39,
50,
50,
50,
50,
44,
44
] |
[
1,
1,
1
] |
alex<agm002323650>
|
YSn2Ru
|
Cmcm
|
Ru-Sn-Y
| 8
|
# generated using pymatgen
data_YSn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34235822
_cell_length_b 5.81864849
_cell_length_c 7.49964162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.83524166
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSn2Ru
_chemical_formula_sum 'Y2 Sn4 Ru2'
_cell_volume 175.89626624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07220897 0.14268378 0.75000000 1
Y Y1 1 0.92779103 0.85731622 0.25000000 1
Sn Sn2 1 0.35882971 0.71862142 0.95429468 1
Sn Sn3 1 0.64117029 0.28137858 0.04570532 1
Sn Sn4 1 0.64117029 0.28137858 0.45429468 1
Sn Sn5 1 0.35882971 0.71862142 0.54570532 1
Ru Ru6 1 0.78886407 0.57828927 0.75000000 1
Ru Ru7 1 0.21113593 0.42171073 0.25000000 1
| 0
| null | null | 0
| 3,321.481035
| 100.714012
|
[
0,
0,
6.472478593609318,
0,
0,
1.6690435463906816,
1.712662675,
1.712662675,
4.07076107,
1.712662675,
1.712662675,
2.0974068629578936e-16
] |
[
3.42532535,
0,
2.0974068629578936e-16,
-2.0974068629578936e-16,
3.42532535,
2.0974068629578936e-16,
0,
0,
8.14152214
] |
[
39,
39,
50,
44
] |
[
1,
1,
1
] |
alex<agm001120863>
|
Y2SnRu
|
P4/mmm
|
Ru-Sn-Y
| 4
|
# generated using pymatgen
data_Y2SnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42532535
_cell_length_b 3.42532535
_cell_length_c 8.14152214
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2SnRu
_chemical_formula_sum 'Y2 Sn1 Ru1'
_cell_volume 95.52328874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79499613 1
Y Y1 1 0.00000000 0.00000000 0.20500387 1
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.50000000 0.50000000 0.00000000 1
| 0.074155
| null | null | -0.000057
| 3,674.137111
| 75.442642
|
[
2.28164833,
2.3144366747661587,
-0.38924440181306313,
-2.3257988952895355e-16,
3.7983178446370784,
8.320653032506845,
-5.0856857029208417e-17,
0.8305555048952391,
4.978044643867028,
2.28164833,
1.2961515639551502,
7.659116234444628,
2.28164833,
3.3327217855771676,
5.639581441929245,
-1.179212139406779e-16,
1.9257995696845696,
11.363847051995686,
0,
0,
0,
-1.6551553261748408e-16,
2.703073779847748,
1.934850624378188,
2.28164833,
0.4102046461227326,
2.382313218518525,
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10.916384457855349,
2.28164833,
1.7093496098955583,
10.176321666335047,
2.28164833,
2.919523739636759,
3.1223760100388267
] |
[
4.56329666,
0,
2.7942133241144037e-16,
-2.83436746558162e-16,
4.628873349532317,
-0.7784888036261266,
0,
0,
14.07718648
] |
[
39,
39,
39,
50,
50,
50,
50,
50,
50,
50,
44,
44
] |
[
1,
1,
1
] |
alex<agm002323768>
|
Y3Sn7Ru2
|
P2/m
|
Ru-Sn-Y
| 12
|
# generated using pymatgen
data_Y3Sn7Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56329666
_cell_length_b 4.69388041
_cell_length_c 14.07718648
_cell_angle_alpha 99.54672440
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Sn7Ru2
_chemical_formula_sum 'Y3 Sn7 Ru2'
_cell_volume 297.35131605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.00000000 1
Y Y1 1 0.00000000 0.82057070 0.63645233 1
Y Y2 1 0.00000000 0.17942930 0.36354767 1
Sn Sn3 1 0.50000000 0.28001448 0.55956525 1
Sn Sn4 1 0.50000000 0.71998552 0.44043475 1
Sn Sn5 1 0.00000000 0.41604067 0.83026037 1
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1
Sn Sn7 1 0.00000000 0.58395933 0.16973963 1
Sn Sn8 1 0.50000000 0.08861868 0.17413294 1
Sn Sn9 1 0.50000000 0.91138132 0.82586706 1
Ru Ru10 1 0.50000000 0.36927984 0.74331628 1
Ru Ru11 1 0.50000000 0.63072016 0.25668372 1
| 0.087031
| null | null | 0.000068
| 2,800.477363
| 77.708557
|
[
0.9339432916062499,
2.6144435960636154,
1.551643377297931,
3.678784880729751,
2.6144435960636154,
3.1255263710372914,
6.417399525125334,
4.604835192408422,
7.890703450053283,
0.9401702363341677,
0.6240519997188086,
4.721217962021299,
2.744841589123501,
0,
1.5738829937393601,
3.678784880729751,
2.6144435960636154,
6.3059607060372915,
1.9105778874056318,
1.3972318621570858,
3.0288334016104526,
2.75365223251176,
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6.45731644651163,
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3.8551356479063923,
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4.46222703731471,
1.3737515442208386,
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5.488334186874803,
3.8551356479063923,
6.154604965562952,
4.6039175289477425,
1.4715866380291351,
4.692535453145619,
5.446991874053871,
3.8316553299701455,
9.583088010464131
] |
[
5.489683178247002,
0,
3.1477659874787203,
1.8678865832124998,
5.228887192127231,
3.103286754595862,
0,
0,
6.36086867
] |
[
12,
12,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-676338
|
MgIn2O4
|
Imma
|
In-Mg-O
| 14
|
# generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32811600
_cell_length_b 6.36086867
_cell_length_c 6.36086867
_cell_angle_alpha 60.79922058
_cell_angle_beta 60.17018478
_cell_angle_gamma 60.17018478
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2O4
_chemical_formula_sum 'Mg2 In4 O8'
_cell_volume 182.58831577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.50000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.86934700 0.88065300 0.38065300 1
In In3 1 0.13065300 0.11934700 0.61934700 1
In In4 1 0.50000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.25711000 0.26721400 0.21856600 1
O O7 1 0.25711000 0.71856600 0.76721400 1
O O8 1 0.25110700 0.26272350 0.76272350 1
O O9 1 0.27655400 0.73727650 0.23727650 1
O O10 1 0.72344600 0.26272350 0.76272350 1
O O11 1 0.74889300 0.73727650 0.23727650 1
O O12 1 0.74289000 0.28143400 0.23278600 1
O O13 1 0.74289000 0.73278600 0.78143400 1
| 0.021415
| 1.2957
| null | 0.000017
| 1,583.397864
| 129.417084
|
[
5.547899535053261,
3.922957382577854,
9.60924387,
3.6985996900355076,
2.6153049217185695,
6.40616258,
1.8492998450177538,
3.269131152148212,
3.2030812900000005,
3.6985996900355076,
0.6538262304296418,
3.20308129,
0.9246499225088771,
0.6538262304296429,
1.6015406450000005,
0.9246499225088773,
0.6538262304296435,
4.804621935000001,
5.634861010965377,
1.9307331666292034,
6.406162580000001,
5.547899535053262,
1.8692421173097564,
9.60924387,
6.516030195518196,
4.60752913766722,
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6.516030195518196,
4.60752913766722,
11.28609536229048,
2.7304690295705742,
1.9307331666292034,
8.08301407229048,
2.7304690295705742,
1.930733166629204,
4.729311087709521,
3.611638214123393,
4.60752913766722,
9.60924387,
3.6985996900355085,
4.669020186986667,
6.40616258
] |
[
5.547899535053261,
0,
3.203081290000001,
1.8492998450177538,
5.230609843437139,
3.2030812900000005,
0,
0,
6.406162579999999
] |
[
12,
12,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-7831
|
MgIn2O4
|
Fd-3m
|
In-Mg-O
| 14
|
# generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40616258
_cell_length_b 6.40616258
_cell_length_c 6.40616258
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2O4
_chemical_formula_sum 'Mg2 In4 O8'
_cell_volume 185.89977775
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.87500000 0.87500000 0.37500000 1
In In3 1 0.87500000 0.87500000 0.87500000 1
In In4 1 0.87500000 0.37500000 0.87500000 1
In In5 1 0.37500000 0.87500000 0.87500000 1
O O6 1 0.63087800 0.63087800 0.63087800 1
O O7 1 0.11912200 0.11912200 0.64263400 1
O O8 1 0.64263400 0.11912200 0.11912200 1
O O9 1 0.11912200 0.64263400 0.11912200 1
O O10 1 0.10736600 0.63087800 0.63087800 1
O O11 1 0.63087800 0.10736600 0.63087800 1
O O12 1 0.11912200 0.11912200 0.11912200 1
O O13 1 0.63087800 0.63087800 0.10736600 1
| 0.027022
| 1.838
| null | -0.000001
| 1,583.397864
| 127.492805
|
[
1.1275513319041814,
0.7972991929253702,
1.9529761950000002,
0,
0,
0,
2.2551026638083624,
1.5945983858507393,
3.905952389999999
] |
[
3.3826539957125434,
0,
1.9529761949999995,
1.1275513319041819,
3.1891967717014795,
1.9529761949999993,
0,
0,
3.9059523899999995
] |
[
58,
1,
8
] |
[
1,
1,
1
] |
alex<agm001235398>
|
CeHO
|
F-43m
|
Ce-H-O
| 3
|
# generated using pymatgen
data_CeHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90595239
_cell_length_b 3.90595239
_cell_length_c 3.90595239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHO
_chemical_formula_sum 'Ce1 H1 O1'
_cell_volume 42.13721600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75000000 0.75000000 0.75000000 1
H H1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.50000000 0.50000000 1
| 0.035614
| null | null | 0.023729
| 2,833.540445
| 94.076126
|
[
4.204293579713838,
2.9728845003147195,
7.282050089999999,
6.3064403695707565,
4.459326750472079,
10.923075135,
2.102146789856919,
1.486442250157359,
3.6410250449999992,
0,
0,
0,
3.0435806168135997,
4.6143805144704935,
5.27163626525298,
5.365006542614076,
1.331388486158945,
5.27163626525298,
6.525719505514312,
4.614380514470493,
7.2820500899999985,
5.365006542614076,
1.331388486158945,
9.29246391474702,
3.0435806168135997,
4.6143805144704935,
9.29246391474702,
1.8828676539133635,
1.3313884861589442,
7.282050089999999
] |
[
6.306440369570758,
0,
3.6410250449999992,
2.1021467898569175,
5.945769000629439,
3.6410250450000006,
0,
0,
7.282050089999999
] |
[
55,
55,
55,
58,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-632715
|
Cs3CeF6
|
Fm-3m
|
Ce-Cs-F
| 10
|
# generated using pymatgen
data_Cs3CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28205009
_cell_length_b 7.28205009
_cell_length_c 7.28205009
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3CeF6
_chemical_formula_sum 'Cs3 Ce1 F6'
_cell_volume 273.05239367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77607800 0.22392200 0.22392200 1
F F5 1 0.77607800 0.22392200 0.77607800 1
F F6 1 0.77607800 0.77607800 0.22392200 1
F F7 1 0.22392200 0.77607800 0.77607800 1
F F8 1 0.22392200 0.77607800 0.22392200 1
F F9 1 0.22392200 0.22392200 0.77607800 1
| 0.041451
| 0
| null | 0.003662
| 4,591.817991
| 11.332167
|
[
2.0460513200281243,
1.4367544499023137,
3.6686026340917897,
6.2706662166077995,
4.403314571034082,
10.433781687469514,
0,
0,
0,
4.158358768317962,
2.9200345104681973,
7.051192160780651,
4.526181053853385,
1.20489868731178,
5.536059917251672,
5.646752204763431,
1.9917731765988012,
8.566324404309633,
3.79053648278254,
4.635170333624615,
8.566324404309633,
2.6699653318724925,
3.848295844337594,
5.536059917251671,
5.90446268035679,
4.146163367089025,
6.148640357217604,
2.4122548562791355,
1.693905653847368,
7.9537439643437
] |
[
6.208831567175146,
0,
3.432798145780652,
2.1078859694607774,
5.840069020936394,
3.4327981457806516,
0,
0,
7.23678803
] |
[
55,
55,
55,
58,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003571577>
|
Cs3CeF6
|
C2/m
|
Ce-Cs-F
| 10
|
# generated using pymatgen
data_Cs3CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09462420
_cell_length_b 7.09462420
_cell_length_c 7.23678803
_cell_angle_alpha 61.06225233
_cell_angle_beta 61.06225233
_cell_angle_gamma 60.38730807
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3CeF6
_chemical_formula_sum 'Cs3 Ce1 F6'
_cell_volume 262.40596918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75398331 0.75398331 0.72645995 1
Cs Cs1 1 0.24601669 0.24601669 0.27354005 1
Cs Cs2 1 0.00000000 0.00000000 0.00000000 1
Ce Ce3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.79368417 0.34105302 0.64545219 1
F F5 1 0.65894698 0.20631583 0.35454781 1
F F6 1 0.20631583 0.65894698 0.35454781 1
F F7 1 0.34105302 0.79368417 0.64545219 1
F F8 1 0.29004891 0.29004891 0.82389939 1
F F9 1 0.70995109 0.70995109 0.17610061 1
| 0
| null | null | 0.003818
| 4,591.817991
| 16.412336
|
[
2.9572077433394313,
2.0910616486926785,
5.12203406,
0.7393019358348578,
2.091061648692679,
3.841525544999999,
0.7393019358348579,
2.0910616486926794,
1.2805085150000002,
3.696509679174289,
4.182123297385359,
6.402542575,
2.2179058075045734,
3.294318033285698e-17,
1.2805085150000004,
2.9572077433394313,
2.0910616486926794,
2.5610170300000004,
1.4786038716697156,
4.182123297385358,
5.12203406,
0,
0,
0
] |
[
4.435811615009147,
0,
2.5610170300000004,
1.4786038716697159,
4.182123297385359,
2.56101703,
0,
0,
5.122034059999999
] |
[
28,
28,
28,
28,
28,
28,
28,
51
] |
[
1,
1,
1
] |
alex<agm002167845>
|
Ni7Sb
|
Fm-3m
|
Ni-Sb
| 8
|
# generated using pymatgen
data_Ni7Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12203406
_cell_length_b 5.12203406
_cell_length_c 5.12203406
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni7Sb
_chemical_formula_sum 'Ni7 Sb1'
_cell_volume 95.01942263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.00000000 0.50000000 0.50000000 1
Ni Ni3 1 0.50000000 0.00000000 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
Ni Ni6 1 0.50000000 0.50000000 0.00000000 1
Sb Sb7 1 0.00000000 0.00000000 0.00000000 1
| 0.040831
| null | null | 0.017843
| 1,934.356001
| 191.467239
|
[
0.07974181225023957,
4.567787679898692,
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-2.11377395712255,
3.045191786599128,
3.574520604365029,
2.193515769372789,
1.522595893299564,
3.709368870194464,
0,
0,
0,
1.5833237919375593,
4.241951854213407,
4.741240697511987,
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4.7038508076732635,
1.9469745300512575,
-0.962440810250895,
1.3865327655249926,
1.6275460747027004
] |
[
6.5008054958681285,
0,
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6.090383573198256,
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0,
0,
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] |
[
55,
55,
55,
58,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm002149439>
|
Cs3CeF6
|
I4/mmm
|
Ce-Cs-F
| 10
|
# generated using pymatgen
data_Cs3CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41873774
_cell_length_b 7.41873774
_cell_length_c 7.41873774
_cell_angle_alpha 92.08335692
_cell_angle_beta 118.80455163
_cell_angle_gamma 118.80455163
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3CeF6
_chemical_formula_sum 'Cs3 Ce1 F6'
_cell_volume 293.72562424
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.75000000 0.25000000 1
Cs Cs1 1 1.00000000 0.50000000 0.50000000 1
Cs Cs2 1 0.50000000 0.25000000 0.75000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.69649995 1.00000000 0.69649995 1
F F5 1 0.69649995 0.69649995 0.00000000 1
F F6 1 0.30350005 0.30350005 0.00000000 1
F F7 1 0.30350005 1.00000000 0.30350005 1
F F8 1 1.00000000 0.22765935 0.22765935 1
F F9 1 1.00000000 0.77234065 0.77234065 1
| 0.068287
| null | null | 0.003403
| 4,591.817991
| 17.993031
|
[
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[
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[
55,
55,
55,
58,
9,
9,
9,
9,
9,
9
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[
1,
1,
1
] |
alex<agm002211035>
|
Cs3CeF6
|
C2/m
|
Ce-Cs-F
| 10
|
# generated using pymatgen
data_Cs3CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65483932
_cell_length_b 6.78642599
_cell_length_c 7.57527242
_cell_angle_alpha 112.82572235
_cell_angle_beta 112.21342268
_cell_angle_gamma 97.85143751
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3CeF6
_chemical_formula_sum 'Cs3 Ce1 F6'
_cell_volume 275.36916402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28164515 0.78164515 0.56329030 1
Cs Cs1 1 0.50000000 0.50000000 0.00000000 1
Cs Cs2 1 0.71835485 0.21835485 0.43670970 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.28905032 0.34452874 0.25736090 1
F F5 1 0.03168942 0.08716783 0.74263910 1
F F6 1 0.96831058 0.91283217 0.25736090 1
F F7 1 0.71094968 0.65547126 0.74263910 1
F F8 1 0.28248604 0.83543328 0.00000000 1
F F9 1 0.71751396 0.16456672 0.00000000 1
| 0.039154
| null | null | 0.003654
| 4,591.817991
| 18.35519
|
[
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1.2662986048220698e-16,
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[
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[
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55,
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58,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003368972>
|
Cs5Ce2F12
|
C2/m
|
Ce-Cs-F
| 19
|
# generated using pymatgen
data_Cs5Ce2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41939059
_cell_length_b 8.36650557
_cell_length_c 8.43026922
_cell_angle_alpha 119.75011012
_cell_angle_beta 106.27259777
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs5Ce2F12
_chemical_formula_sum 'Cs5 Ce2 F12'
_cell_volume 430.01783365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88994446 0.24637280 0.49274561 1
Cs Cs1 1 0.43636561 0.32653488 0.65306976 1
Cs Cs2 1 0.50000000 0.00000000 0.00000000 1
Cs Cs3 1 0.56363439 0.67346512 0.34693024 1
Cs Cs4 1 0.11005554 0.75362720 0.50725439 1
Ce Ce5 1 0.00000000 0.75110062 0.00000000 1
Ce Ce6 1 0.00000000 0.24889938 0.00000000 1
F F7 1 0.90744412 0.05662396 0.11324791 1
F F8 1 0.72626250 0.07382639 0.75018989 1
F F9 1 0.72626250 0.67636350 0.75018989 1
F F10 1 0.16304323 0.18983797 0.78485304 1
F F11 1 0.16304323 0.59501506 0.78485304 1
F F12 1 0.15830936 0.56501324 0.13002647 1
F F13 1 0.84169064 0.43498676 0.86997353 1
F F14 1 0.83695677 0.81016203 0.21514696 1
F F15 1 0.83695677 0.40498494 0.21514696 1
F F16 1 0.27373750 0.92617361 0.24981011 1
F F17 1 0.27373750 0.32363650 0.24981011 1
F F18 1 0.09255588 0.94337604 0.88675209 1
| 0.012236
| null | null | 0.002381
| 4,432.230145
| 26.025099
|
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[
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[
55,
58,
58,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003512248>
|
CsCe2F7
|
Cmmm
|
Ce-Cs-F
| 10
|
# generated using pymatgen
data_CsCe2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64662614
_cell_length_b 7.14843326
_cell_length_c 7.14843326
_cell_angle_alpha 117.26916143
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCe2F7
_chemical_formula_sum 'Cs1 Ce2 F7'
_cell_volume 211.05457176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.30916414 0.69083586 1
Ce Ce2 1 0.50000000 0.69083586 0.30916414 1
F F3 1 0.00000000 0.29658925 0.70341075 1
F F4 1 0.00000000 0.70341075 0.29658925 1
F F5 1 0.50000000 0.95892271 0.66335021 1
F F6 1 0.50000000 0.04107729 0.33664979 1
F F7 1 0.50000000 0.66335021 0.95892271 1
F F8 1 0.50000000 0.33664979 0.04107729 1
F F9 1 0.50000000 0.50000000 0.50000000 1
| 0
| null | null | 0.009484
| 3,416.124132
| 45.071133
|
[
2.8224045292041215,
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0,
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10.631469927128293,
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[
4.5700990311698195,
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[
55,
55,
58,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm001083719>
|
Cs2CeF4
|
I4/mmm
|
Ce-Cs-F
| 7
|
# generated using pymatgen
data_Cs2CeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67446749
_cell_length_b 4.67446749
_cell_length_c 11.12260157
_cell_angle_alpha 102.13018923
_cell_angle_beta 102.13018923
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CeF4
_chemical_formula_sum 'Cs2 Ce1 F4'
_cell_volume 232.05647978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64749217 0.64749217 0.29498434 1
Cs Cs1 1 0.35250783 0.35250783 0.70501566 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.89191571 0.89191571 0.78383142 1
F F4 1 0.10808429 0.10808429 0.21616858 1
F F5 1 0.00000000 0.50000000 0.00000000 1
F F6 1 0.50000000 1.00000000 0.00000000 1
| 0.079366
| null | null | 0.00528
| 4,447.238431
| 29.738768
|
[
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[
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[
37,
37,
37,
37,
37,
37,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-643697
|
Rb3MnH5
|
I4/mcm
|
H-Mn-Rb
| 18
|
# generated using pymatgen
data_Rb3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98616699
_cell_length_b 7.98616699
_cell_length_c 8.27645767
_cell_angle_alpha 118.84637965
_cell_angle_beta 118.84637965
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3MnH5
_chemical_formula_sum 'Rb6 Mn2 H10'
_cell_volume 385.90333912
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68279994 0.18279994 0.00000000 1
Rb Rb1 1 0.31720006 0.81720006 1.00000000 1
Rb Rb2 1 0.81720006 0.68279994 1.00000000 1
Rb Rb3 1 0.18279994 0.31720006 1.00000000 1
Rb Rb4 1 0.25000000 0.25000000 0.50000000 1
Rb Rb5 1 0.75000000 0.75000000 0.50000000 1
Mn Mn6 1 0.75000000 0.25000000 0.50000000 1
Mn Mn7 1 0.25000000 0.75000000 0.50000000 1
H H8 1 0.96189116 0.46189116 0.67701506 1
H H9 1 0.71512391 0.21512391 0.67701506 1
H H10 1 0.21512391 0.96189116 0.67701506 1
H H11 1 0.46189116 0.71512391 0.67701506 1
H H12 1 0.03810884 0.53810884 0.32298494 1
H H13 1 0.28487609 0.78487609 0.32298494 1
H H14 1 0.78487609 0.03810884 0.32298494 1
H H15 1 0.53810884 0.28487609 0.32298494 1
H H16 1 0.50000000 0.50000000 1.00000000 1
H H17 1 0.00000000 0.00000000 0.00000000 1
| 0.047497
| 0
| null | null | 5,258.885084
| 13.375276
|
[
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3.877221457367154,
1.541411242632846,
5.600164275
] |
[
5.4186327,
0,
3.31795559590509e-16,
-3.31795559590509e-16,
5.4186327,
3.31795559590509e-16,
0,
0,
11.20032855
] |
[
37,
37,
37,
37,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003485985>
|
Rb2MnH6
|
P4_2/mnm
|
H-Mn-Rb
| 18
|
# generated using pymatgen
data_Rb2MnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41863270
_cell_length_b 5.41863270
_cell_length_c 11.20032855
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnH6
_chemical_formula_sum 'Rb4 Mn2 H12'
_cell_volume 328.85934682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33947553 1
Rb Rb1 1 0.50000000 0.50000000 0.83947553 1
Rb Rb2 1 0.50000000 0.50000000 0.16052447 1
Rb Rb3 1 0.00000000 0.00000000 0.66052447 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1
H H6 1 0.35054057 0.35054057 0.39317817 1
H H7 1 0.64945943 0.64945943 0.39317817 1
H H8 1 0.14945943 0.85054057 0.89317817 1
H H9 1 0.85054057 0.14945943 0.89317817 1
H H10 1 0.14945943 0.85054057 0.10682183 1
H H11 1 0.85054057 0.14945943 0.10682183 1
H H12 1 0.35054057 0.35054057 0.60682183 1
H H13 1 0.64945943 0.64945943 0.60682183 1
H H14 1 0.21553502 0.21553502 0.00000000 1
H H15 1 0.78446498 0.78446498 0.00000000 1
H H16 1 0.28446498 0.71553502 0.50000000 1
H H17 1 0.71553502 0.28446498 0.50000000 1
| 0.076926
| null | null | 0.018245
| 4,978.456344
| 10.810925
|
[
5.26943279037561,
3.726051659081345,
9.126925319999998,
1.7564775967918702,
1.2420172196937818,
3.0423084399999993,
0,
0,
0,
2.433631959283813,
4.0104279955189135,
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0.957640883256213,
6.084616879999999,
2.433631959283813,
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0.957640883256213,
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5.671601662183594,
4.010427995518914,
6.08461688,
4.592278427883668,
0.957640883256213,
7.954059559597041
] |
[
5.269432790375612,
0,
3.0423084399999993,
1.7564775967918689,
4.968068878775127,
3.0423084400000002,
0,
0,
6.084616879999999
] |
[
37,
37,
25,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002216124>
|
Rb2MnH6
|
Fm-3m
|
H-Mn-Rb
| 9
|
# generated using pymatgen
data_Rb2MnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08461688
_cell_length_b 6.08461688
_cell_length_c 6.08461688
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnH6
_chemical_formula_sum 'Rb2 Mn1 H6'
_cell_volume 159.28860777
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.19275918 0.80724082 0.19275918 1
H H4 1 0.19275918 0.19275918 0.80724082 1
H H5 1 0.80724082 0.19275918 0.19275918 1
H H6 1 0.80724082 0.19275918 0.80724082 1
H H7 1 0.80724082 0.80724082 0.19275918 1
H H8 1 0.19275918 0.80724082 0.80724082 1
| 0
| null | null | 0.018834
| 4,978.456344
| 12.641498
|
[
0.6585671104769307,
0.9732384492569155,
1.7076845283926192,
3.1296059723488945,
4.404085661159938,
1.1553367433696797,
2.9081974732276916,
2.551839215840095,
4.252316519609248,
0.8799756095981328,
2.8254848945767588,
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3.1155979052309704,
1.8268257370934995,
2.847100169832788,
2.0600212446751702,
3.993790561757504,
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3.7698472209072174,
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1.3835335486593494,
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1.6074768895096354,
-0.8533823917883595,
2.2352151073895343,
2.2628990830023787,
-0.6010449255695658
] |
[
4.332444167139303,
0,
-0.8260057738651341,
-0.5442710843134786,
5.377324110416853,
-2.8547307527193166,
0,
0,
6.543757798346749
] |
[
37,
37,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002280282>
|
RbMnH4
|
C2/m
|
H-Mn-Rb
| 12
|
# generated using pymatgen
data_RbMnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41048274
_cell_length_b 6.11239178
_cell_length_c 6.54375780
_cell_angle_alpha 117.84232000
_cell_angle_beta 100.79423022
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnH4
_chemical_formula_sum 'Rb2 Mn2 H8'
_cell_volume 152.44964068
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82525467 0.81901064 0.63802128 1
Rb Rb1 1 0.17474533 0.18098936 0.36197872 1
Mn Mn2 1 0.26912287 0.52544441 0.05088882 1
Mn Mn3 1 0.73087713 0.47455559 0.94911118 1
H H4 1 0.23818941 0.66027233 0.32054467 1
H H5 1 0.43120868 0.57917748 0.83646782 1
H H6 1 0.00000000 0.70106379 0.00000000 1
H H7 1 0.56879132 0.74270966 0.16353218 1
H H8 1 0.76181059 0.33972767 0.67945533 1
H H9 1 0.56879132 0.42082252 0.16353218 1
H H10 1 0.00000000 0.29893621 0.00000000 1
H H11 1 0.43120868 0.25729034 0.83646782 1
| 0.044953
| null | null | -0
| 4,356.622625
| 30.291388
|
[
0.0721063140643273,
3.7218639138475367,
-0.12207253494081674,
1.8026316607316788,
1.2310123631945684,
3.0178634288027673,
-3.3597672326656016,
4.83591958790697,
5.6879249658671895,
2.463719888409261,
4.105118389152507,
-1.8880127317757491,
0.4643235342955993,
4.105118389152508,
3.0006079642620507,
1.3066143806511685,
0.997163697247585,
0.07091145809280108,
4.622979186389206,
0.9971636972475845,
2.029835647522345,
2.6695228575352243,
3.8088935197718854,
1.5502581637747024
] |
[
5.3157611598517,
0,
-2.929696506608256,
-3.4610506933347027,
4.981703101305936,
-0.2102394574871677,
0,
0,
6.06963247
] |
[
37,
37,
25,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003478805>
|
Rb2MnH5
|
I4mm
|
H-Mn-Rb
| 8
|
# generated using pymatgen
data_Rb2MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06963247
_cell_length_b 6.06963247
_cell_length_c 6.06963247
_cell_angle_alpha 91.98500382
_cell_angle_beta 118.86065178
_cell_angle_gamma 118.86065178
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2MnH5
_chemical_formula_sum 'Rb2 Mn1 H5'
_cell_volume 160.73323833
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75289327 0.25289327 1
Rb Rb1 1 0.50000000 0.25289327 0.75289327 1
Mn Mn2 1 0.00000000 0.02926379 0.02926379 1
H H3 1 1.00000000 0.17596085 0.79983478 1
H H4 1 0.62387393 0.79983478 0.79983478 1
H H5 1 0.37612607 0.17596085 0.17596085 1
H H6 1 1.00000000 0.79983478 0.17596085 1
H H7 1 0.00000000 0.23542342 0.23542342 1
| 0.04443
| null | null | 0.024893
| 4,978.456344
| 12.180476
|
[
1.5427595231175466,
2.8016523691617385e-18,
7.111213572328478,
2.3830874761724368,
2.637144934427493,
3.538719660103788,
0.541448611219798,
0.5991716529954919,
2.4957594850273006,
1.8491432245528865,
2.0462776697953293,
1.0775508569311933,
1.0753928628393479,
1.1900389176276553,
4.9569282881998955,
0.1076029835752902,
1.8263052313481887,
0.4959864360579628,
2.8169331038169454,
1.4100113560747953,
5.538492709073125
] |
[
3.085519046235093,
0,
-0.6693954339077017,
-0.16098295884285782,
3.236316587422984,
-0.742036710243539,
0,
0,
7.445911289282329
] |
[
41,
41,
41,
5,
5,
5,
5
] |
[
1,
1,
1
] |
mp-10255
|
Nb3B4
|
Immm
|
B-Nb
| 7
|
# generated using pymatgen
data_Nb3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15729600
_cell_length_b 3.32419600
_cell_length_c 7.44591129
_cell_angle_alpha 102.89840098
_cell_angle_beta 102.24048714
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3B4
_chemical_formula_sum 'Nb3 B4'
_cell_volume 74.35275895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.00000000 1.00000000 1
Nb Nb1 1 0.18514000 0.18514000 0.37028000 1
Nb Nb2 1 0.81486000 0.81486000 0.62972000 1
B B3 1 0.36771400 0.36771400 0.73542800 1
B B4 1 0.63228600 0.63228600 0.26457200 1
B B5 1 0.93568400 0.43568400 0.87136800 1
B B6 1 0.06431600 0.56431600 0.12863200 1
| 0
| 0
| 273.944222
| 0.000018
| 7,886.66812
| 289.17984
|
[
0,
0,
0,
-1.8726121341554947,
4.680774216638051,
2.2093213567725565,
-0.15788317837501392,
3.7211313213563986,
5.545063546772557,
1.5481745496793768,
2.766341252553626,
2.209321356772557,
3.2542322777337667,
1.8115511837508533,
5.545063546772557,
4.968961233514248,
0.8519082884692013,
2.2093213567725565,
0.6904298474877297,
5.179494588467598,
3.1740817615907337,
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2.235370155153083,
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2.235007914475284,
3.9936030435826946,
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0.8613411848834691,
1.5390794615245575,
4.515774341394928,
4.053589623174351,
3.297312349954169,
3.1740817615907337,
2.405919251871023,
0.3531879166396546,
1.2445609519543797
] |
[
6.491185612072059,
0,
-1.1264208332274432,
-3.3948365127133058,
5.532682505107253,
-1.1264208332274432,
0,
0,
6.67148438
] |
[
58,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003676792>
|
CeAg5S6
|
C2/m
|
Ag-Ce-S
| 12
|
# generated using pymatgen
data_CeAg5S6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58819509
_cell_length_b 6.58819509
_cell_length_c 6.67148438
_cell_angle_alpha 99.84454932
_cell_angle_beta 99.84454932
_cell_angle_gamma 118.58556447
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAg5S6
_chemical_formula_sum 'Ce1 Ag5 S6'
_cell_volume 239.59748187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag1 1 0.15397744 0.84602256 0.50000000 1
Ag Ag2 1 0.32742728 0.67257272 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Ag Ag4 1 0.67257272 0.32742728 0.00000000 1
Ag Ag5 1 0.84602256 0.15397744 0.50000000 1
S S6 1 0.06383665 0.40403008 0.26554447 1
S S7 1 0.59596992 0.93616335 0.73445553 1
S S8 1 0.27817961 0.27817961 0.77081331 1
S S9 1 0.72182039 0.72182039 0.22918669 1
S S10 1 0.40403008 0.06383665 0.26554447 1
S S11 1 0.93616335 0.59596992 0.73445553 1
| 0.084405
| null | null | -0
| 1,584.942083
| 54.145084
|
[
3.2413117132611187,
0,
3.337876805,
1.0821085567388808,
3.337876805,
2.7064604627658386e-16,
0,
0,
0,
-2.0438600725957221e-16,
3.337876805,
3.337876805,
1.058075268736789,
1.3310656280934328,
2.0068111769065675,
3.2653450012632104,
4.668942433093433,
1.3310656280934332,
3.265345001263211,
2.0068111769065675,
5.344687981906567,
1.0580752687367887,
5.344687981906567,
4.6689424330934335
] |
[
4.32342027,
0,
2.6473313975121427e-16,
-4.0877201451914443e-16,
6.67575361,
4.0877201451914443e-16,
0,
0,
6.67575361
] |
[
58,
58,
47,
47,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002310851>
|
CeAgS2
|
P-42_1m
|
Ag-Ce-S
| 8
|
# generated using pymatgen
data_CeAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32342027
_cell_length_b 6.67575361
_cell_length_c 6.67575361
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAgS2
_chemical_formula_sum 'Ce2 Ag2 S4'
_cell_volume 192.67619150
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74971007 0.00000000 0.50000000 1
Ce Ce1 1 0.25028993 0.50000000 0.00000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.00000000 0.50000000 0.50000000 1
S S4 1 0.24473107 0.19938807 0.30061193 1
S S5 1 0.75526893 0.69938807 0.19938807 1
S S6 1 0.75526893 0.30061193 0.80061193 1
S S7 1 0.24473107 0.80061193 0.69938807 1
| 0.057705
| null | null | 0.010385
| 2,080.985357
| 57.121716
|
[
-1.607630323586646,
3.478671264875142,
4.467461127768588,
0.3673702750287808,
2.4441846066678776,
1.6231964220773163,
3.7750476838832845,
0.6592753679539134,
4.467461127768589,
-2.1499541119629937,
3.7627353425757053,
1.623196422077316,
1.0837086801483196,
2.0689733164145276,
4.467461127768589,
3.0587092787637458,
1.034486658207264,
1.6231964220773163,
1.8886240041080087,
3.605685495390363,
2.0971001382196865,
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2.5711988371830996,
0.4739037161423705,
-0.6124985622784761,
3.6357211120604838,
2.7724891280122623,
0.2787933561886309,
0.5322611374386925,
1.1492927059349456
] |
[
5.033709877379172,
0,
-1.2210682836139557,
-2.866292517082533,
4.137946632829055,
-1.2210682836139557,
0,
0,
5.688529411382544
] |
[
22,
22,
22,
22,
50,
50,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003387365>
|
Ti2SnH2
|
Fddd
|
H-Sn-Ti
| 10
|
# generated using pymatgen
data_Ti2SnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17969525
_cell_length_b 5.17969525
_cell_length_c 5.68852941
_cell_angle_alpha 103.63532606
_cell_angle_beta 103.63532606
_cell_angle_gamma 118.82922602
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SnH2
_chemical_formula_sum 'Ti4 Sn2 H4'
_cell_volume 118.48764667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84067572 0.15932428 1.00000000 1
Ti Ti1 1 0.09067572 0.90932428 0.50000000 1
Ti Ti2 1 0.15932428 0.84067572 0.00000000 1
Ti Ti3 1 0.40932428 0.59067572 0.50000000 1
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1
Sn Sn5 1 0.75000000 0.25000000 0.50000000 1
H H6 1 0.12862929 0.12862929 0.25725858 1
H H7 1 0.37862929 0.87862929 0.75725858 1
H H8 1 0.12137071 0.62137071 0.24274142 1
H H9 1 0.87137071 0.87137071 0.74274142 1
| 0.027376
| null | null | 0.000001
| 1,600
| 107.28701
|
[
1.9643740322947223,
2.2440800279203534,
0.14972137138643155,
0.9625669986814697,
1.0996263144208775,
2.645961208870689,
0,
0,
0,
2.418424167315324,
0.8359265855853075,
1.3978412902346664,
0.5085168636608669,
2.5077797567559235,
1.3978412900224548
] |
[
3.3733778191425534,
0,
-1.2271918995531217,
-0.44643678816636184,
3.3437063423412305,
-1.2271918999775457,
0,
0,
5.250066379787788
] |
[
22,
22,
50,
1,
1
] |
[
1,
1,
1
] |
alex<agm002924457>
|
Ti2SnH2
|
I4/mmm
|
H-Sn-Ti
| 5
|
# generated using pymatgen
data_Ti2SnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58966264
_cell_length_b 3.58966264
_cell_length_c 5.25006638
_cell_angle_alpha 109.99074255
_cell_angle_beta 109.99074255
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2SnH2
_chemical_formula_sum 'Ti2 Sn1 H2'
_cell_volume 59.21856908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67113550 0.67113550 0.34227100 1
Ti Ti1 1 0.32886450 0.32886450 0.65772900 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.25000000 0.75000000 0.50000000 1
H H4 1 0.75000000 0.25000000 0.50000000 1
| 0.026824
| null | null | -0.000001
| 1,600
| 115.677299
|
[
3.001046073560335,
3.214433858920562,
3.5857453923583287,
0.5935938582361671,
0.6358009843897565,
2.266641184642886,
1.929660905728407,
1.50124713423003e-17,
-0.5053445735604442,
-0.1323409398301557,
1.9251174216551592,
-0.5053445731461134,
2.311233089007016,
2.475572098385981,
0.9516908900926486,
1.2834068427894858,
1.3746627449243378,
4.900695686908565,
0,
0,
0
] |
[
3.859321811456814,
0,
-1.0106891471208883,
-0.2646818796603114,
3.8502348433103184,
-1.0106891462922267,
0,
0,
7.87376487041433
] |
[
22,
22,
22,
22,
50,
50,
1
] |
[
1,
1,
1
] |
alex<agm001077603>
|
Ti4Sn2H
|
I4/mmm
|
H-Sn-Ti
| 7
|
# generated using pymatgen
data_Ti4Sn2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98946831
_cell_length_b 3.98946831
_cell_length_c 7.87376487
_cell_angle_alpha 104.67520369
_cell_angle_beta 104.67520369
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Sn2H
_chemical_formula_sum 'Ti4 Sn2 H1'
_cell_volume 116.99859714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83486696 0.83486696 0.66973391 1
Ti Ti1 1 0.16513304 0.16513304 0.33026609 1
Ti Ti2 1 0.00000000 0.50000000 0.00000000 1
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1
Sn Sn4 1 0.64296652 0.64296652 0.28593303 1
Sn Sn5 1 0.35703348 0.35703348 0.71406697 1
H H6 1 0.00000000 0.00000000 0.00000000 1
| 0.044846
| null | null | 0.000008
| 1,600
| 90.981506
|
[
1.4231288371292,
2.8004769306057997,
5.4416176096105,
0.8341286709553356,
4.247760705,
0.31811721953220795,
4.278769702482534,
1.415920235,
6.713787084725161,
1.4231288371292001,
0.0313635393942004,
5.4416176096105,
1.1069422933333637,
1.415920235,
2.673311192212532,
3.689769536308669,
5.6323174006058,
1.5902866946468686,
3.6897695363086696,
2.8632040093942,
1.5902866946468686,
4.0059560801045055,
4.247760705,
4.358593112044837,
3.3115183883503936,
4.247760705,
7.059701764979197,
1.8013799850874752,
1.415920235,
-0.027797460721827937,
3.839407710424401,
1.415920235,
4.018054162229588,
1.2734906630134686,
4.247760705,
3.0138501420277803,
0.495966941079447,
4.247760705,
6.30705984048533,
4.616931432358422,
1.415920235,
0.7248444637720395
] |
[
5.1128983734378695,
0,
-0.9353188957426319,
-3.4680043672814364e-16,
5.66368094,
3.4680043672814364e-16,
0,
0,
7.9672232
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50,
1,
1
] |
[
1,
1,
1
] |
alex<agm003440262>
|
Ti4Sn2H
|
P2_1/m
|
H-Sn-Ti
| 14
|
# generated using pymatgen
data_Ti4Sn2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19774482
_cell_length_b 5.66368094
_cell_length_c 7.96722320
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.36667618
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Sn2H
_chemical_formula_sum 'Ti8 Sn4 H2'
_cell_volume 230.71345579
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27834092 0.49446234 0.71567659 1
Ti Ti1 1 0.16314204 0.75000000 0.05908044 1
Ti Ti2 1 0.83685796 0.25000000 0.94091956 1
Ti Ti3 1 0.27834092 0.00553766 0.71567659 1
Ti Ti4 1 0.21649996 0.25000000 0.36095483 1
Ti Ti5 1 0.72165908 0.99446234 0.28432341 1
Ti Ti6 1 0.72165908 0.50553766 0.28432341 1
Ti Ti7 1 0.78350004 0.75000000 0.63904517 1
Sn Sn8 1 0.64767929 0.75000000 0.96212799 1
Sn Sn9 1 0.35232071 0.25000000 0.03787201 1
Sn Sn10 1 0.75092588 0.25000000 0.59247861 1
Sn Sn11 1 0.24907412 0.75000000 0.40752139 1
H H12 1 0.09700309 0.75000000 0.80301361 1
H H13 1 0.90299691 0.25000000 0.19698639 1
| 0.0485
| null | null | 0.005618
| 1,600
| 110.95916
|
[
4.728875627988201,
4.26387877155661,
6.266836581443702,
4.053967188636973,
1.9473793567061175,
7.71940614921657,
2.0946775733352183,
0,
0.9732515421834491,
1.4904212814202977,
2.7035239624846903,
2.27376024292471,
0.8155128420690685,
0.3870245476341975,
3.7263298106975786,
2.7721942350286355,
2.325451659595404,
4.99658319607064,
0,
0,
0
] |
[
4.189355146670437,
0,
1.9465030843668982,
1.3550333233868341,
4.650903319190808,
2.565148547774382,
0,
0,
5.48151476
] |
[
22,
22,
22,
22,
22,
50,
1
] |
[
1,
1,
1
] |
alex<agm003758200>
|
Ti5SnH
|
Immm
|
H-Sn-Ti
| 7
|
# generated using pymatgen
data_Ti5SnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61947733
_cell_length_b 5.48151476
_cell_length_c 5.48151476
_cell_angle_alpha 62.09781945
_cell_angle_beta 65.07897156
_cell_angle_gamma 65.07897156
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5SnH
_chemical_formula_sum 'Ti5 Sn1 H1'
_cell_volume 106.80340000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83225250 0.91678508 0.41870992 1
Ti Ti1 1 0.83225250 0.41870992 0.91678508 1
Ti Ti2 1 0.50000000 1.00000000 1.00000000 1
Ti Ti3 1 0.16774750 0.58129008 0.08321492 1
Ti Ti4 1 0.16774750 0.08321492 0.58129008 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
H H6 1 0.00000000 0.00000000 0.00000000 1
| 0.083183
| null | null | 0.00266
| 1,600
| 117.464005
|
[
1.9063556536328832,
1.9452642813127212,
0.6233207912233256,
-2.044653454955272e-9,
2.9093283087772024,
5.9382175095963525,
1.9063556716009837,
3.5039839092980496,
3.6648850338835777,
-2.0012753787383474e-8,
1.3506086807918742,
2.896653266936101,
1.9063556734382228,
0.8897844402487004,
5.157147502207998,
0,
0,
0,
-2.184999296873177e-8,
3.9648081498412235,
1.4043907986116801,
1.9063556727024669,
1.9366884978645496,
2.5762791552895004,
-2.111423705188454e-8,
2.9179040922253745,
3.985259145530178
] |
[
3.81271131,
0,
2.334612350932206e-16,
-1.90635565841177,
4.854592590089924,
-0.9166069691803217,
0,
0,
7.47814527
] |
[
22,
22,
22,
22,
50,
50,
50,
1,
1
] |
[
1,
1,
1
] |
alex<agm003337851>
|
Ti4Sn3H2
|
C2/m
|
H-Sn-Ti
| 9
|
# generated using pymatgen
data_Ti4Sn3H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81271131
_cell_length_b 5.29541589
_cell_length_c 7.47814527
_cell_angle_alpha 99.96778446
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.10026489
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Sn3H2
_chemical_formula_sum 'Ti4 Sn3 H2'
_cell_volume 138.41418783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70035299 0.40070598 0.13246743 1
Ti Ti1 1 0.29964701 0.59929402 0.86753257 1
Ti Ti2 1 0.86089372 0.72178743 0.57854993 1
Ti Ti3 1 0.13910628 0.27821257 0.42145007 1
Sn Sn4 1 0.59164358 0.18328715 0.71209499 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
Sn Sn6 1 0.40835642 0.81671285 0.28790501 1
H H7 1 0.69946973 0.39893945 0.39340635 1
H H8 1 0.30053027 0.60106055 0.60659365 1
| 0.079751
| null | null | 0.000002
| 1,600
| 100.717995
|
[
3.3908416342240435,
1.9131020299508485,
2.7310332101830386,
0.923454534427855,
3.78219487708313,
2.7310332101830386,
0.28931428231566325,
2.945067133577091,
0.23301793431150908,
0.8150710695773579,
1.0759742864448096,
2.643739589934345,
2.756701382111852,
1.0759742864448096,
0.23301793431150908,
2.865084846962349,
3.78219487708313,
0.32031155456020294,
0,
0,
0,
1.8400779582698537,
2.4290845817639695,
1.482025572247274
] |
[
5.046709437574885,
0,
-1.1006420977527265,
-1.3665535210351776,
4.85816916352794,
-1.1006420977527263,
0,
0,
5.16533534
] |
[
22,
22,
22,
22,
22,
22,
50,
1
] |
[
1,
1,
1
] |
alex<agm003772760>
|
Ti6SnH
|
R-3m
|
H-Sn-Ti
| 8
|
# generated using pymatgen
data_Ti6SnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16533534
_cell_length_b 5.16533534
_cell_length_c 5.16533534
_cell_angle_alpha 102.30305073
_cell_angle_beta 102.30305073
_cell_angle_gamma 102.30305073
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6SnH
_chemical_formula_sum 'Ti6 Sn1 H1'
_cell_volume 126.64249458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60620926 0.22147732 0.22147732 1
Ti Ti1 1 0.22147732 0.60620926 0.22147732 1
Ti Ti2 1 0.39379074 0.77852268 0.77852268 1
Ti Ti3 1 0.77852268 0.77852268 0.39379074 1
Ti Ti4 1 0.77852268 0.39379074 0.77852268 1
Ti Ti5 1 0.22147732 0.22147732 0.60620926 1
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1
H H7 1 0.50000000 0.50000000 0.50000000 1
| 0.085361
| null | null | -0.000001
| 1,600
| 104.817238
|
[
-8.24841682781676e-17,
1.347068695,
2.69413739,
-2.474525048345028e-16,
4.041206085,
2.6941373900000003,
2.69413739,
0,
4.041206085,
4.041206085,
2.69413739,
4.12420841390838e-16,
2.69413739,
0,
1.3470686950000001,
1.3470686949999997,
2.69413739,
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2.69413739,
2.69413739,
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0,
0,
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0,
2.69413739,
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4.041206085,
0,
2.6941373900000003,
-1.649683365563352e-16,
2.69413739,
4.041206085,
2.69413739,
1.347068695,
2.474525048345028e-16
] |
[
5.38827478,
0,
3.299366731126704e-16,
-3.299366731126704e-16,
5.38827478,
3.299366731126704e-16,
0,
0,
5.38827478
] |
[
22,
22,
22,
22,
22,
22,
50,
50,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm005403718>
|
Ti3SnH3
|
Pm-3n
|
H-Sn-Ti
| 14
|
# generated using pymatgen
data_Ti3SnH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38827478
_cell_length_b 5.38827478
_cell_length_c 5.38827478
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3SnH3
_chemical_formula_sum 'Ti6 Sn2 H6'
_cell_volume 156.44050291
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.50000000 1
Ti Ti1 1 0.00000000 0.75000000 0.50000000 1
Ti Ti2 1 0.50000000 0.00000000 0.75000000 1
Ti Ti3 1 0.75000000 0.50000000 0.00000000 1
Ti Ti4 1 0.50000000 0.00000000 0.25000000 1
Ti Ti5 1 0.25000000 0.50000000 0.00000000 1
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1
Sn Sn7 1 0.00000000 0.00000000 0.00000000 1
H H8 1 0.25000000 0.00000000 0.50000000 1
H H9 1 0.00000000 0.50000000 0.25000000 1
H H10 1 0.50000000 0.75000000 0.00000000 1
H H11 1 0.75000000 0.00000000 0.50000000 1
H H12 1 0.00000000 0.50000000 0.75000000 1
H H13 1 0.50000000 0.25000000 0.00000000 1
| 0
| null | null | 0.003559
| 1,600
| 101.274162
|
[
0,
0,
0,
1.9274735148664013,
0,
2.3770959780043364,
1.2106812977964534,
0,
8.762313382583605,
2.5282826682151427,
1.660141,
6.72545594222301,
0.6098721444477118,
1.660141,
4.413953418364931,
2.8821472812006315,
1.660141,
9.286553267860246,
0.2560075314622229,
1.660141,
1.8528560927276936,
2.2839114147982733,
0,
4.956817483835455,
0.8542433978645809,
0,
6.182591876752484,
1.6938410272184645,
1.660141,
0.686179403303935,
1.4443137854443902,
1.660141,
10.453229957284005
] |
[
3.1381548126628545,
0,
-0.43359614941205965,
-2.0330863617832863e-16,
3.320282,
2.0330863617832863e-16,
0,
0,
11.57300551
] |
[
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] |
mp-1102394
|
Nb5B6
|
Cmmm
|
B-Nb
| 11
|
# generated using pymatgen
data_Nb5B6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16796800
_cell_length_b 3.32028200
_cell_length_c 11.57300551
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.86670057
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5B6
_chemical_formula_sum 'Nb5 B6'
_cell_volume 120.58561301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Nb Nb1 1 0.61420600 0.00000000 0.22841200 1
Nb Nb2 1 0.38579400 0.00000000 0.77158800 1
Nb Nb3 1 0.80565900 0.50000000 0.61131800 1
Nb Nb4 1 0.19434100 0.50000000 0.38868200 1
B B5 1 0.91842100 0.50000000 0.83684200 1
B B6 1 0.08157900 0.50000000 0.16315800 1
B B7 1 0.72778800 1.00000000 0.45557600 1
B B8 1 0.27221200 0.00000000 0.54442400 1
B B9 1 0.53975700 0.50000000 0.07951400 1
B B10 1 0.46024300 0.50000000 0.92048600 1
| 0.001277
| 0
| null | 0.000004
| 7,966.810446
| 282.00116
|
[
-1.0114475529345503e-16,
1.6518192080177887,
8.65577960439016,
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3.2729419649385205,
6.012786226463266,
0,
0,
0,
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2.449802001159229,
1.699409809021284,
2.01760941,
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2.0927863509035207,
2.0176094099999995,
3.7022459008611186,
8.262403062507923,
-5.0741969198826156e-17,
0.8286792442384971,
4.342403186948178,
2.01760941,
2.050810604588509,
-0.39136489829427756,
2.01760941,
2.8381383702175973,
3.734350355720908,
2.01760941,
1.26348283895942,
6.620839057690536,
-2.271691969325015e-16,
3.7099545287778577,
8.302797314406657,
-2.398266732417502e-17,
0.3916666803991598,
2.0523920990047873
] |
[
4.03521882,
0,
2.4708589058860796e-16,
-2.5115186425667654e-16,
4.101621209177018,
-0.7827297965885553,
0,
0,
11.13791921
] |
[
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
1,
1
] |
[
1,
1,
1
] |
alex<agm003350119>
|
Ti7Sn3H2
|
Cmmm
|
H-Sn-Ti
| 12
|
# generated using pymatgen
data_Ti7Sn3H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03521882
_cell_length_b 4.17563917
_cell_length_c 11.13791921
_cell_angle_alpha 100.80409346
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti7Sn3H2
_chemical_formula_sum 'Ti7 Sn3 H2'
_cell_volume 184.34302266
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40272349 0.80544697 1
Ti Ti1 1 0.00000000 0.79796300 0.59592600 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 1.00000000 0.59727651 0.19455303 1
Ti Ti4 1 0.50000000 0.09737011 0.19474022 1
Ti Ti5 1 0.50000000 0.90262989 0.80525978 1
Ti Ti6 1 1.00000000 0.20203700 0.40407400 1
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1
Sn Sn8 1 0.50000000 0.69195526 0.38391052 1
Sn Sn9 1 0.50000000 0.30804474 0.61608948 1
H H10 1 0.00000000 0.90450930 0.80901859 1
H H11 1 0.00000000 0.09549070 0.19098141 1
| 0.004545
| null | null | 0.000127
| 1,600
| 118.749992
|
[
3.341432666817583,
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3.051532546687442,
1.6810531113889187,
1.85756230208066,
1.5352062404415114,
2.552162945328942,
4.9799371281217555,
0.5813039512847593,
4.874620209486382,
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[
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0,
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5.54984264395095,
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0,
5.60051437
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[
22,
22,
22,
22,
22,
22,
22,
22,
50,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003700268>
|
Ti8SnH6
|
R-3
|
H-Sn-Ti
| 15
|
# generated using pymatgen
data_Ti8SnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60051437
_cell_length_b 5.60051437
_cell_length_c 5.60051437
_cell_angle_alpha 95.19279602
_cell_angle_beta 95.19279602
_cell_angle_gamma 95.19279602
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti8SnH6
_chemical_formula_sum 'Ti8 Sn1 H6'
_cell_volume 173.36059834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33470540 0.33470540 0.33470540 1
Ti Ti1 1 0.66529460 0.66529460 0.66529460 1
Ti Ti2 1 0.10268859 0.45312531 0.76549578 1
Ti Ti3 1 0.76549578 0.10268859 0.45312531 1
Ti Ti4 1 0.45312531 0.76549578 0.10268859 1
Ti Ti5 1 0.89731141 0.54687469 0.23450422 1
Ti Ti6 1 0.23450422 0.89731141 0.54687469 1
Ti Ti7 1 0.54687469 0.23450422 0.89731141 1
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1
H H9 1 0.57060407 0.47051473 0.16499369 1
H H10 1 0.16499369 0.57060407 0.47051473 1
H H11 1 0.47051473 0.16499369 0.57060407 1
H H12 1 0.42939593 0.52948527 0.83500631 1
H H13 1 0.83500631 0.42939593 0.52948527 1
H H14 1 0.52948527 0.83500631 0.42939593 1
| 0.086556
| null | null | 0.000068
| 1,600
| 145.214722
|
[
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4.00028124504407,
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4.381068031671269,
1.3383868694563894,
4.956112500226809,
3.865801529914464,
5.399265141782621,
6.109127378130238,
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3.255085241100623,
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0,
0
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[
5.4979130434043135,
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2.456941451537113,
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6.73765201123901,
1.2284707234126826,
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0,
7.379827703407254
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[
59,
82,
82,
82,
82,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003660114>
|
PrPb4S5
|
I4/m
|
Pb-Pr-S
| 10
|
# generated using pymatgen
data_PrPb4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02192736
_cell_length_b 7.37982770
_cell_length_c 7.37982770
_cell_angle_alpha 80.41774694
_cell_angle_beta 65.92079154
_cell_angle_gamma 65.92079154
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPb4S5
_chemical_formula_sum 'Pr1 Pb4 S5'
_cell_volume 273.37114126
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.00000000 0.00000000 1
Pb Pb1 1 0.69753873 0.40627963 0.19864292 1
Pb Pb2 1 0.89618164 0.80135708 0.40627963 1
Pb Pb3 1 0.10381836 0.19864292 0.59372037 1
Pb Pb4 1 0.30246127 0.59372037 0.80135708 1
S S5 1 0.21591968 0.38404397 0.18411667 1
S S6 1 0.40003635 0.81588333 0.38404397 1
S S7 1 0.59996365 0.18411667 0.61595603 1
S S8 1 0.78408032 0.61595603 0.81588333 1
S S9 1 0.00000000 0.00000000 0.00000000 1
| 0.083626
| null | null | -0.000001
| 1,848.600317
| 38.662235
|
[
-5.1024019631605285e-16,
5.912404052906234,
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3.40416488400315,
2.956202026453117,
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0.43376209368456536,
0.7247365764011932,
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0.7640457500904304,
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2.3337323029550423,
3.3285743048827476
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[
6.8083297680063,
0,
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5.9124040529062345,
-2.3972244642230693,
0,
0,
7.23128933
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[
70,
70,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675293
|
Yb(YS2)2
|
I-42d
|
S-Y-Yb
| 14
|
# generated using pymatgen
data_Yb(YS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23128933
_cell_length_b 7.23128933
_cell_length_c 7.23128933
_cell_angle_alpha 109.69332681
_cell_angle_beta 109.36028183
_cell_angle_gamma 109.36028183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(YS2)2
_chemical_formula_sum 'Yb2 Y4 S8'
_cell_volume 291.08540318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.50000000 0.50000000 1
Yb Yb1 1 0.50000000 0.75000000 0.25000000 1
Y Y2 1 0.62257900 0.99757900 0.87500000 1
Y Y3 1 0.12257900 0.12500000 0.74757900 1
Y Y4 1 0.37742100 0.25242100 0.37500000 1
Y Y5 1 0.87742100 0.62500000 0.00242100 1
S S6 1 0.39471800 0.51525200 0.76478600 1
S S7 1 0.75046600 0.23521400 0.62993200 1
S S8 1 0.10528200 0.37053400 0.12006800 1
S S9 1 0.74953400 0.73474800 0.62946600 1
S S10 1 0.89471800 0.01478600 0.26525200 1
S S11 1 0.25046600 0.87993200 0.98521400 1
S S12 1 0.60528200 0.37006800 0.12053400 1
S S13 1 0.24953400 0.87946600 0.48474800 1
| 0.014093
| 2.1278
| null | 0.000011
| 2,352.258189
| 57.830582
|
[
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4.944467978716823,
5.537122072500001,
1.833864226744829,
0.4117942036540121,
1.8457073575000003,
1.8715989541005803e-8,
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6.968128370430882,
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2.789249749665523,
1.8457073575000003,
0,
0,
0,
0,
0,
3.691414715
] |
[
3.66772849,
0,
2.2458359777100275e-16,
-1.8338642439142743,
5.356262182370835,
3.4666700288684897e-16,
0,
0,
7.38282943
] |
[
58,
58,
24,
24,
24,
24,
14,
14,
6,
6
] |
[
1,
1,
1
] |
alex<agm005008242>
|
CeCr2SiC
|
Cmcm
|
C-Ce-Cr-Si
| 10
|
# generated using pymatgen
data_CeCr2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66772849
_cell_length_b 5.66150180
_cell_length_c 7.38282943
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.90005560
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCr2SiC
_chemical_formula_sum 'Ce2 Cr4 Si2 C2'
_cell_volume 145.03801249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46155956 0.92311911 0.75000000 1
Ce Ce1 1 0.53844044 0.07688089 0.25000000 1
Cr Cr2 1 0.17377646 0.34755291 0.94382898 1
Cr Cr3 1 0.82622354 0.65244709 0.05617102 1
Cr Cr4 1 0.17377646 0.34755291 0.55617102 1
Cr Cr5 1 0.82622354 0.65244709 0.44382898 1
Si Si6 1 0.73962722 0.47925444 0.75000000 1
Si Si7 1 0.26037278 0.52074556 0.25000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| 0.008009
| null | null | -0
| 3,148.503225
| 151.121277
|
[
2.2998431308992244,
0.8036874762588417,
5.16804847572069,
2.815578011139809,
4.528653348092904,
3.611228887462879,
1.7341195226816317,
3.577222811260565,
6.875766197888214,
3.3813016193574015,
1.7551180130911808,
1.9035111652953547,
1.1161645651834524,
2.1470712987978895,
2.6859245771657876,
3.999256576855581,
3.185269525553856,
6.093352786017781,
0,
0,
0
] |
[
3.615149628122551,
0,
1.1976074641379775,
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5.332340824351745,
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0,
0,
6.05522715
] |
[
58,
58,
24,
24,
14,
14,
6
] |
[
1,
1,
1
] |
alex<agm002203076>
|
Ce2Cr2Si2C
|
C2/m
|
C-Ce-Cr-Si
| 7
|
# generated using pymatgen
data_Ce2Cr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80835535
_cell_length_b 5.74584204
_cell_length_c 6.05522715
_cell_angle_alpha 74.59380188
_cell_angle_beta 71.67127462
_cell_angle_gamma 70.64616874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Cr2Si2C
_chemical_formula_sum 'Ce2 Cr2 Si2 C1'
_cell_volume 116.72788499
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57362025 0.15071945 0.70204005 1
Ce Ce1 1 0.42637975 0.84928055 0.29795995 1
Cr Cr2 1 0.20127969 0.67085412 0.92658650 1
Cr Cr3 1 0.79872031 0.32914588 0.07341350 1
Si Si4 1 0.14164809 0.40265080 0.31405302 1
Si Si5 1 0.85835191 0.59734920 0.68594698 1
C C6 1 0.00000000 0.00000000 0.00000000 1
| 0
| null | null | 0.008725
| 3,000.101391
| 111.584557
|
[
5.904097004624659,
3.610844399187012,
11.321283185019938,
2.365178051573917,
1.4465023040637963,
2.4414995723591733,
7.204572815612785,
4.406193085820453,
6.958718594962801,
1.0647022405857915,
0.6511536174303542,
6.804064162416311,
0,
0,
0,
4.851236365919344,
2.966932902235713,
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1.9589784175443092,
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7.800191410595427,
5.066146555354889,
3.098368285706498,
8.588940247544201,
3.8607442269743095,
0.7429596321344665,
7.800191410595427
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[
5.681130751692673,
0,
1.6935389636895557,
2.5881443045059034,
5.057346703250808,
1.6935389636895557,
0,
0,
10.37570483
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[
56,
56,
56,
56,
68,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-984788
|
Ba4Er(RuO4)3
|
R-3m
|
Ba-Er-O-Ru
| 20
|
# generated using pymatgen
data_Ba4Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92818023
_cell_length_b 5.92818023
_cell_length_c 10.37570483
_cell_angle_alpha 73.40073792
_cell_angle_beta 73.40073792
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Er(RuO4)3
_chemical_formula_sum 'Ba4 Er1 Ru3 O12'
_cell_volume 298.10902206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28602000 0.28602000 0.14194000 1
Ba Ba1 1 0.71398000 0.71398000 0.85806000 1
Ba Ba2 1 0.12875400 0.12875400 0.61373800 1
Ba Ba3 1 0.87124600 0.87124600 0.38626200 1
Er Er4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.41334200 0.41334200 0.75997400 1
Ru Ru6 1 0.58665800 0.58665800 0.24002600 1
Ru Ru7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.30566100 0.78253550 0.12926800 1
O O9 1 0.78253550 0.78253550 0.12926800 1
O O10 1 0.78253550 0.30566100 0.12926800 1
O O11 1 0.21746450 0.69433900 0.87073200 1
O O12 1 0.21746450 0.21746450 0.87073200 1
O O13 1 0.69433900 0.21746450 0.87073200 1
O O14 1 0.14690700 0.61264700 0.62779900 1
O O15 1 0.61264700 0.61264700 0.62779900 1
O O16 1 0.61264700 0.14690700 0.62779900 1
O O17 1 0.38735300 0.85309300 0.37220100 1
O O18 1 0.38735300 0.38735300 0.37220100 1
O O19 1 0.85309300 0.38735300 0.37220100 1
| 0
| 0
| null | 0.009922
| 3,551.489483
| 99.228165
|
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[
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5.8509053984928086,
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[
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68,
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44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004703223>
|
Ba4Er(RuO4)3
|
Im-3m
|
Ba-Er-O-Ru
| 20
|
# generated using pymatgen
data_Ba4Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16586638
_cell_length_b 7.16586638
_cell_length_c 7.16586638
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Er(RuO4)3
_chemical_formula_sum 'Ba4 Er1 Ru3 O12'
_cell_volume 283.25933155
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.50000000 0.00000000 1
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1
Ba Ba3 1 0.00000000 0.00000000 0.50000000 1
Er Er4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1
Ru Ru6 1 0.50000000 0.00000000 0.50000000 1
Ru Ru7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.50000000 0.25000000 0.75000000 1
O O9 1 0.00000000 0.26285626 0.26285626 1
O O10 1 0.00000000 0.73714374 0.73714374 1
O O11 1 0.50000000 0.75000000 0.25000000 1
O O12 1 0.73714374 0.00000000 0.73714374 1
O O13 1 0.26285626 0.00000000 0.26285626 1
O O14 1 0.25000000 0.50000000 0.75000000 1
O O15 1 0.75000000 0.50000000 0.25000000 1
O O16 1 0.75000000 0.25000000 0.50000000 1
O O17 1 0.26285626 0.26285626 0.00000000 1
O O18 1 0.25000000 0.75000000 0.50000000 1
O O19 1 0.73714374 0.73714374 0.00000000 1
| 0.05515
| null | null | 0.01765
| 3,551.489483
| 134.504547
|
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[
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[
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68,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8
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[
1,
1,
1
] |
alex<agm004672347>
|
Ba3ErRu2O9
|
P-3m1
|
Ba-Er-O-Ru
| 15
|
# generated using pymatgen
data_Ba3ErRu2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87064867
_cell_length_b 5.87064867
_cell_length_c 7.22050939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3ErRu2O9
_chemical_formula_sum 'Ba3 Er1 Ru2 O9'
_cell_volume 215.51159978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.32449543 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666667 0.33333333 0.67550457 1
Er Er3 1 0.00000000 0.00000000 0.50000000 1
Ru Ru4 1 0.33333333 0.66666667 0.83655383 1
Ru Ru5 1 0.66666667 0.33333333 0.16344617 1
O O6 1 0.82458881 0.17541119 0.32033069 1
O O7 1 0.35082238 0.17541119 0.32033069 1
O O8 1 0.82458881 0.64917762 0.32033069 1
O O9 1 0.17541119 0.35082238 0.67966931 1
O O10 1 0.64917762 0.82458881 0.67966931 1
O O11 1 0.17541119 0.82458881 0.67966931 1
O O12 1 1.00000000 0.50000000 0.00000000 1
O O13 1 0.50000000 1.00000000 0.00000000 1
O O14 1 0.50000000 0.50000000 0.00000000 1
| 0.018083
| null | null | 0.023102
| 3,409.620817
| 131.973007
|
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0,
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[
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2.0095313611748,
5.93406013359537,
3.356226502855108,
0,
0,
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[
56,
56,
68,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004492651>
|
Ba2Er(RuO4)3
|
R-3m
|
Ba-Er-O-Ru
| 18
|
# generated using pymatgen
data_Ba2Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10742867
_cell_length_b 7.10742867
_cell_length_c 7.10742867
_cell_angle_alpha 61.82189919
_cell_angle_beta 61.82189919
_cell_angle_gamma 61.82189919
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Er(RuO4)3
_chemical_formula_sum 'Ba2 Er1 Ru3 O12'
_cell_volume 264.23564159
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37400730 0.37400730 0.37400730 1
Ba Ba1 1 0.62599270 0.62599270 0.62599270 1
Er Er2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.00000000 0.00000000 0.50000000 1
Ru Ru4 1 1.00000000 0.50000000 0.00000000 1
Ru Ru5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.09031679 0.70529360 0.70529360 1
O O7 1 0.61554338 0.11152812 0.11152812 1
O O8 1 0.11152812 0.11152812 0.61554338 1
O O9 1 0.70529360 0.70529360 0.09031679 1
O O10 1 0.11152812 0.61554338 0.11152812 1
O O11 1 0.70529360 0.09031679 0.70529360 1
O O12 1 0.90968321 0.29470640 0.29470640 1
O O13 1 0.38445662 0.88847188 0.88847188 1
O O14 1 0.88847188 0.88847188 0.38445662 1
O O15 1 0.29470640 0.29470640 0.90968321 1
O O16 1 0.88847188 0.38445662 0.88847188 1
O O17 1 0.29470640 0.90968321 0.29470640 1
| 0.088378
| null | null | 0.00514
| 3,918.281497
| 98.705879
|
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[
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0,
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4.4918524317048165,
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0,
6.071471321993851
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[
12,
12,
48,
48,
48,
48
] |
[
1,
1,
1
] |
alex<agm002160318>
|
MgCd2
|
C2
|
Cd-Mg
| 6
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40914176
_cell_length_b 5.40914176
_cell_length_c 6.07147132
_cell_angle_alpha 92.26624161
_cell_angle_beta 114.56419471
_cell_angle_gamma 119.27487884
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 134.16789912
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99729208 0.16415719 0.49644271 1
Mg Mg1 1 0.66771448 0.50084937 0.50355729 1
Cd Cd2 1 0.33343520 0.66500698 0.99884847 1
Cd Cd3 1 0.66615851 0.33458673 0.00115153 1
Cd Cd4 1 0.33290017 0.83290017 0.50000000 1
Cd Cd5 1 0.00249466 0.00249466 0.00000000 1
| 0.067722
| null | null | -0.000108
| 1,221.951454
| 42.977924
|
[
2.059522976444644,
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4.154708861007764,
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[
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3.7725149602207595,
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0,
4.79672196
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[
41,
41,
41,
41,
5,
5
] |
[
1,
1,
1
] |
alex<agm002137830>
|
Nb2B
|
I4/mcm
|
B-Nb
| 6
|
# generated using pymatgen
data_Nb2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79672196
_cell_length_b 4.79672196
_cell_length_c 4.79672196
_cell_angle_alpha 105.52675157
_cell_angle_beta 105.52675157
_cell_angle_gamma 117.68585589
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2B
_chemical_formula_sum 'Nb4 B2'
_cell_volume 83.63234835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16831050 0.66831050 0.83662101 1
Nb Nb1 1 0.66831050 0.83168950 0.50000000 1
Nb Nb2 1 0.83168950 0.33168950 0.16337899 1
Nb Nb3 1 0.33168950 0.16831050 0.50000000 1
B B4 1 0.75000000 0.75000000 1.00000000 1
B B5 1 0.25000000 0.25000000 1.00000000 1
| 0.087533
| null | null | 0.000059
| 8,426.114362
| 235.932327
|
[
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1.7837172461228241,
1.2966634562722774,
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[
3.8471823563305296,
0,
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5.18435197281318,
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0,
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6.1286463
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[
69,
1,
1,
1,
6,
6,
6,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-642999
|
TmH3(CO2)3
|
R3m
|
C-H-O-Tm
| 13
|
# generated using pymatgen
data_TmH3(CO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93861457
_cell_length_b 6.12864630
_cell_length_c 6.12864630
_cell_angle_alpha 115.54154406
_cell_angle_beta 102.36970261
_cell_angle_gamma 102.36970261
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmH3(CO2)3
_chemical_formula_sum 'Tm1 H3 C3 O6'
_cell_volume 122.23675426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.99975300 0.00000000 0.00000000 1
H H1 1 0.35842800 1.00000000 0.51648100 1
H H2 1 0.84194700 0.48351900 0.48351900 1
H H3 1 0.35842800 0.51648100 1.00000000 1
C C4 1 0.60712000 1.00000000 0.46133600 1
C C5 1 0.14578400 0.53866400 0.53866400 1
C C6 1 0.60712000 0.46133600 0.00000000 1
O O7 1 0.88860900 0.00000000 0.60738900 1
O O8 1 0.28122000 0.39261100 0.39261100 1
O O9 1 0.88860900 0.60738900 0.00000000 1
O O10 1 0.58869800 1.00000000 0.25011100 1
O O11 1 0.33858700 0.74988900 0.74988900 1
O O12 1 0.58869800 0.25011100 0.00000000 1
| 0.099782
| 3.9281
| null | -0.000004
| 1,959.413181
| 43.029369
|
[
1.7516643999999997,
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1.4920930971472124,
4.130072337152913,
-2.5139342779463886e-16,
4.105566241134484,
-0.014041120990669445,
1.7516644,
0,
3.03161584,
1.7516643999999997,
2.798829669140848,
-0.9736002319188782,
-1.7137888978359927e-16,
2.798829669140848,
2.0580156080811216,
0,
0,
0
] |
[
3.5033288,
0,
2.145170200640369e-16,
-3.4275777956719854e-16,
5.597659338281696,
-1.9472004638377567,
0,
0,
6.06323168
] |
[
69,
69,
69,
69,
1,
6,
6,
8
] |
[
1,
1,
1
] |
alex<agm004811622>
|
Tm4HC2O
|
P2/m
|
C-H-O-Tm
| 8
|
# generated using pymatgen
data_Tm4HC2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50332880
_cell_length_b 5.92666683
_cell_length_c 6.06323168
_cell_angle_alpha 109.18072938
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4HC2O
_chemical_formula_sum 'Tm4 H1 C2 O1'
_cell_volume 118.90264834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.73597666 0.74993895 1
Tm Tm1 1 0.50000000 0.26402334 0.25006105 1
Tm Tm2 1 0.00000000 0.26655661 0.76677121 1
Tm Tm3 1 0.00000000 0.73344339 0.23322879 1
H H4 1 0.50000000 0.00000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
C C6 1 0.00000000 0.50000000 0.50000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
| 0
| null | null | 0.001118
| 2,954.623864
| 96.34481
|
[
1.0674508275,
1.3638394967097054,
10.153008698597175,
1.0674508274999999,
5.266696531709705,
6.429755226402827,
3.2023524825,
6.441874573290295,
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2.5390175382902944,
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4.947365705791694,
5.205196381187303,
3.2023524825000003,
1.0445086707916937,
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] |
[
4.26980331,
0,
2.614500478290137e-16,
-4.779621375442479e-16,
7.80571407,
4.779621375442479e-16,
0,
0,
11.05517595
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[
38,
38,
38,
38,
1,
1,
1,
1,
53,
53,
53,
53,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-643385
|
SrHIO
|
Pnma
|
H-I-O-Sr
| 16
|
# generated using pymatgen
data_SrHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26980331
_cell_length_b 7.80571407
_cell_length_c 11.05517595
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHIO
_chemical_formula_sum 'Sr4 H4 I4 O4'
_cell_volume 368.45645332
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.17472322 0.91839413 1
Sr Sr1 1 0.25000000 0.67472322 0.58160587 1
Sr Sr2 1 0.75000000 0.82527678 0.08160587 1
Sr Sr3 1 0.75000000 0.32527678 0.41839413 1
H H4 1 0.25000000 0.27914503 0.59258527 1
H H5 1 0.25000000 0.77914503 0.90741473 1
H H6 1 0.75000000 0.72085497 0.40741473 1
H H7 1 0.75000000 0.22085497 0.09258527 1
I I8 1 0.75000000 0.02801350 0.67825508 1
I I9 1 0.75000000 0.52801350 0.82174492 1
I I10 1 0.25000000 0.97198650 0.32174492 1
I I11 1 0.25000000 0.47198650 0.17825508 1
O O12 1 0.25000000 0.36618666 0.52916205 1
O O13 1 0.25000000 0.86618666 0.97083795 1
O O14 1 0.75000000 0.63381334 0.47083795 1
O O15 1 0.75000000 0.13381334 0.02916205 1
| 0.037378
| 3.7425
| null | null | 3,817.397114
| 19.737823
|
[
2.1511704650000003,
1.2419788470405222,
5.633981473200091,
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2.483957694081045,
11.45358874820009,
0,
0,
4.0495736059166045,
0,
0,
9.869180880916604,
2.1511704650000003,
1.2419788470405222,
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2.483957694081045,
7.9619198247594,
0,
0,
5.030031243219357,
0,
0,
10.849638518219356
] |
[
4.302340930000001,
0,
1.2187539944928993e-15,
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3.7259365411215666,
2.6344240243825734e-16,
0,
0,
11.63921455
] |
[
38,
38,
1,
1,
53,
53,
8,
8
] |
[
1,
1,
1
] |
alex<agm002280043>
|
SrHIO
|
P6_3mc
|
H-I-O-Sr
| 8
|
# generated using pymatgen
data_SrHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30234093
_cell_length_b 4.30234093
_cell_length_c 11.63921455
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHIO
_chemical_formula_sum 'Sr2 H2 I2 O2'
_cell_volume 186.57951055
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.51594831 1
Sr Sr1 1 0.66666667 0.33333333 0.01594831 1
H H2 1 0.00000000 0.00000000 0.65207501 1
H H3 1 0.00000000 0.00000000 0.15207501 1
I I4 1 0.33333333 0.66666667 0.81594011 1
I I5 1 0.66666667 0.33333333 0.31594011 1
O O6 1 0.00000000 0.00000000 0.56783757 1
O O7 1 0.00000000 0.00000000 0.06783757 1
| 0.052749
| null | null | -0
| 3,817.397114
| 24.190472
|
[
1.9326485,
1.4038650774158312,
9.919970958673886,
1.9326484999999998,
2.444744677213996,
3.4051982933408698,
1.9326484999999998,
1.9243048773149136,
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3.617250579230255,
11.69034241722294,
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0.23135917539957207,
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3.0305992971125213,
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3.2900918098184375,
9.378577886820413,
-3.419936066898133e-17,
0.5585179448113898,
3.9465913651943456
] |
[
3.865297,
0,
2.3668117994019337e-16,
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3.8486097546298272,
-0.544651677985243,
0,
0,
13.86982093
] |
[
56,
56,
69,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6710
|
Ba2Tm(CuO2)4
|
Cmmm
|
Ba-Cu-O-Tm
| 15
|
# generated using pymatgen
data_Ba2Tm(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86529700
_cell_length_b 3.88695800
_cell_length_c 13.86982093
_cell_angle_alpha 98.05495578
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Tm(CuO2)4
_chemical_formula_sum 'Ba2 Tm1 Cu4 O8'
_cell_volume 206.32772996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36477200 0.72954400 1
Ba Ba1 1 0.50000000 0.63522800 0.27045600 1
Tm Tm2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.93988500 0.87977000 1
Cu Cu4 1 0.00000000 0.06011500 0.12023000 1
Cu Cu5 1 0.00000000 0.78745300 0.57490600 1
Cu Cu6 1 0.00000000 0.21254700 0.42509400 1
O O7 1 0.00000000 0.28153800 0.56307600 1
O O8 1 1.00000000 0.71846200 0.43692400 1
O O9 1 0.00000000 0.44934200 0.89868400 1
O O10 1 1.00000000 0.55065800 0.10131600 1
O O11 1 0.50000000 0.94930800 0.89861600 1
O O12 1 0.50000000 0.05069200 0.10138400 1
O O13 1 0.00000000 0.85487800 0.70975600 1
O O14 1 0.00000000 0.14512200 0.29024400 1
| 0
| 0
| null | 0.000012
| 1,938.407633
| 103.15226
|
[
0,
0,
3.79712774,
0,
0,
0,
1.9320612299999997,
1.93206123,
1.746898386268482,
1.9320612299999997,
1.93206123,
5.847357093731519,
-1.183046300538099e-16,
1.93206123,
1.3769755948354143,
1.93206123,
0,
1.3769755948354143,
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1.93206123,
6.2172798851645865,
1.93206123,
0,
6.2172798851645865,
1.9320612299999997,
1.93206123,
3.7971277400000005
] |
[
3.86412246,
0,
2.366092601076198e-16,
-2.366092601076198e-16,
3.86412246,
2.366092601076198e-16,
0,
0,
7.59425548
] |
[
56,
69,
29,
29,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002174199>
|
BaTmCu2O5
|
P4/mmm
|
Ba-Cu-O-Tm
| 9
|
# generated using pymatgen
data_BaTmCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86412246
_cell_length_b 3.86412246
_cell_length_c 7.59425548
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTmCu2O5
_chemical_formula_sum 'Ba1 Tm1 Cu2 O5'
_cell_volume 113.39318839
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.50000000 0.50000000 0.23002892 1
Cu Cu3 1 0.50000000 0.50000000 0.76997108 1
O O4 1 0.00000000 0.50000000 0.18131805 1
O O5 1 0.50000000 0.00000000 0.18131805 1
O O6 1 0.00000000 0.50000000 0.81868195 1
O O7 1 0.50000000 0.00000000 0.81868195 1
O O8 1 0.50000000 0.50000000 0.50000000 1
| 0.066831
| null | null | 0.002226
| 2,084.706756
| 123.651344
|
[
4.477499090159688,
3.166069969408512,
7.755255915000001,
1.492499696719896,
1.055356656469504,
2.585085305000001,
2.984999393439792,
2.110713312939008,
5.170170610000001,
0,
0,
0,
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3.824036812550576,
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6.516304407449425
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[
4.477499090159688,
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1.492499696719896,
4.221426625878016,
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0,
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[
11,
11,
3,
13,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-644092
|
Na2LiAlH6
|
Fm-3m
|
Al-H-Li-Na
| 10
|
# generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17017061
_cell_length_b 5.17017061
_cell_length_c 5.17017061
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAlH6
_chemical_formula_sum 'Na2 Li1 Al1 H6'
_cell_volume 97.72363800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.23963455 0.23963455 0.76036545 1
H H5 1 0.23963455 0.76036545 0.76036545 1
H H6 1 0.76036545 0.23963455 0.76036545 1
H H7 1 0.76036545 0.76036545 0.23963455 1
H H8 1 0.76036545 0.23963455 0.23963455 1
H H9 1 0.23963455 0.76036545 0.23963455 1
| 0.003547
| 2.6364
| null | null | 990.255957
| 42.496471
|
[
1.4920547682051495,
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0,
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3.232754880639289,
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0.7874551228810757,
5.172388947498196,
4.400329129894827,
3.4411793250768303,
5.1377765644345965
] |
[
4.483256458850555,
0,
2.5710118259663957,
1.4893754333172509,
4.228634447957906,
2.571011825966395,
0,
0,
5.16814186
] |
[
11,
11,
3,
13,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm004939029>
|
Na2LiAlH6
|
R-3
|
Al-H-Li-Na
| 10
|
# generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16814186
_cell_length_b 5.16814186
_cell_length_c 5.16814186
_cell_angle_alpha 60.16703452
_cell_angle_beta 60.16703452
_cell_angle_gamma 60.16703452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAlH6
_chemical_formula_sum 'Na2 Li1 Al1 H6'
_cell_volume 97.97790565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75018471 0.75018471 0.75018471 1
Na Na1 1 0.24981529 0.24981529 0.24981529 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.23550855 0.81378028 0.71115824 1
H H5 1 0.71115824 0.23550855 0.81378028 1
H H6 1 0.28884176 0.76449145 0.18621972 1
H H7 1 0.76449145 0.18621972 0.28884176 1
H H8 1 0.81378028 0.71115824 0.23550855 1
H H9 1 0.18621972 0.28884176 0.76449145 1
| 0
| null | null | 0.000004
| 990.255957
| 41.649113
|
[
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[
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[
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1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm004959464>
|
NaLi2AlH6
|
R3
|
Al-H-Li-Na
| 10
|
# generated using pymatgen
data_NaLi2AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94306966
_cell_length_b 4.94306966
_cell_length_c 5.32078553
_cell_angle_alpha 62.32176810
_cell_angle_beta 62.32176810
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi2AlH6
_chemical_formula_sum 'Na1 Li2 Al1 H6'
_cell_volume 95.02441162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79604276 0.79604276 0.61187173 1
Li Li1 1 0.52514950 0.52514950 0.42455151 1
Li Li2 1 0.01248517 0.01248517 0.96254450 1
Al Al3 1 0.32564649 0.32564649 0.02306054 1
H H4 1 0.56549079 0.25453981 0.22582505 1
H H5 1 0.25453981 0.95414435 0.22582505 1
H H6 1 0.95414435 0.56549079 0.22582505 1
H H7 1 0.36167695 0.70453054 0.77149108 1
H H8 1 0.70453054 0.16230143 0.77149108 1
H H9 1 0.16230143 0.36167695 0.77149108 1
| 0.018598
| null | null | 0
| 1,515.674386
| 37.001945
|
[
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[
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[
38,
38,
29,
44,
8,
8,
8,
8,
8,
8
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[
1,
1,
1
] |
alex<agm004922471>
|
Sr2CuRuO6
|
C2/m
|
Cu-O-Ru-Sr
| 10
|
# generated using pymatgen
data_Sr2CuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38770690
_cell_length_b 5.40913388
_cell_length_c 5.79806279
_cell_angle_alpha 116.53338212
_cell_angle_beta 117.68515779
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuRuO6
_chemical_formula_sum 'Sr2 Cu1 Ru1 O6'
_cell_volume 129.19196164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24676650 0.22987812 0.49353301 1
Sr Sr1 1 0.75323350 0.77012188 0.50646699 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Ru Ru3 1 0.50000000 0.00000000 1.00000000 1
O O4 1 0.71399464 0.28148769 0.42798927 1
O O5 1 0.20162216 0.20633819 0.91130719 1
O O6 1 0.29031496 0.79366181 0.08869281 1
O O7 1 0.70968504 0.20633819 0.91130719 1
O O8 1 0.79837784 0.79366181 0.08869281 1
O O9 1 0.28600536 0.71851231 0.57201073 1
| 0.008745
| null | null | 0.014494
| 3,390.132072
| 110.616249
|
[
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5.984153554582229,
0.7967986899999998,
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[
3.18719476,
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2.883812960024075e-16,
0,
0,
6.17873604
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[
41,
41,
41,
41,
5,
5,
5,
5
] |
[
1,
1,
1
] |
alex<agm002137829>
|
NbB
|
Pnma
|
B-Nb
| 8
|
# generated using pymatgen
data_NbB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18719476
_cell_length_b 4.70962397
_cell_length_c 6.17873604
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbB
_chemical_formula_sum 'Nb4 B4'
_cell_volume 92.74584837
_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 0.25000000 0.37715268 0.67461852 1
Nb Nb1 1 0.75000000 0.62284732 0.32538148 1
Nb Nb2 1 0.75000000 0.87715268 0.82538148 1
Nb Nb3 1 0.25000000 0.12284732 0.17461852 1
B B4 1 0.25000000 0.89979134 0.53149228 1
B B5 1 0.75000000 0.10020866 0.46850772 1
B B6 1 0.75000000 0.39979134 0.96850772 1
B B7 1 0.25000000 0.60020866 0.03149228 1
| 0.006839
| null | null | 0.00006
| 8,091.200761
| 265.684357
|
[
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0,
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2.2810191729939593,
3.385717449366347,
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0.8410303821993245,
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0.9652684436692013,
1.2652322933475297,
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[
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0,
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[
38,
38,
29,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002229891>
|
Sr2CuRuO6
|
I4/m
|
Cu-O-Ru-Sr
| 10
|
# generated using pymatgen
data_Sr2CuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31833064
_cell_length_b 5.31833064
_cell_length_c 5.81694542
_cell_angle_alpha 117.20278668
_cell_angle_beta 117.20278668
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuRuO6
_chemical_formula_sum 'Sr2 Cu1 Ru1 O6'
_cell_volume 125.52305999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.75000000 0.50000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.31066336 0.18435408 0.00000000 1
O O5 1 0.18435408 0.68933664 0.00000000 1
O O6 1 0.81564592 0.31066336 0.00000000 1
O O7 1 0.68933664 0.81564592 0.00000000 1
O O8 1 0.72266075 0.72266075 0.44532151 1
O O9 1 0.27733925 0.27733925 0.55467849 1
| 0
| null | null | 0.017326
| 3,390.132072
| 114.046371
|
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[
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5.611839102457453,
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0,
0,
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[
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44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004703193>
|
Sr4Cu(RuO4)3
|
Im-3m
|
Cu-O-Ru-Sr
| 20
|
# generated using pymatgen
data_Sr4Cu(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87307116
_cell_length_b 6.87307116
_cell_length_c 6.87307116
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Cu(RuO4)3
_chemical_formula_sum 'Sr4 Cu1 Ru3 O12'
_cell_volume 249.93704448
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.00000000 1
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1
Sr Sr2 1 0.50000000 0.00000000 0.00000000 1
Sr Sr3 1 1.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.00000000 0.50000000 0.50000000 1
Ru Ru6 1 0.50000000 0.00000000 0.50000000 1
Ru Ru7 1 0.50000000 0.50000000 1.00000000 1
O O8 1 0.50000000 0.25000000 0.75000000 1
O O9 1 0.00000000 0.25458851 0.25458851 1
O O10 1 0.00000000 0.74541149 0.74541149 1
O O11 1 0.50000000 0.75000000 0.25000000 1
O O12 1 0.74541149 0.00000000 0.74541149 1
O O13 1 0.25458851 0.00000000 0.25458851 1
O O14 1 0.25000000 0.50000000 0.75000000 1
O O15 1 0.75000000 0.50000000 0.25000000 1
O O16 1 0.75000000 0.25000000 0.50000000 1
O O17 1 0.25458851 0.25458851 0.00000000 1
O O18 1 0.25000000 0.75000000 0.50000000 1
O O19 1 0.74541149 0.74541149 0.00000000 1
| 0.053318
| null | null | 0.012842
| 4,034.666962
| 158.098114
|
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[
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[
38,
29,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004876697>
|
SrCu(RuO4)2
|
C2/m
|
Cu-O-Ru-Sr
| 12
|
# generated using pymatgen
data_SrCu(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96959512
_cell_length_b 4.96959512
_cell_length_c 7.02186129
_cell_angle_alpha 79.94453547
_cell_angle_beta 79.94453547
_cell_angle_gamma 78.97723014
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu(RuO4)2
_chemical_formula_sum 'Sr1 Cu1 Ru2 O8'
_cell_volume 165.80516881
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.43467729 0.43467729 0.74538600 1
Ru Ru3 1 0.56532271 0.56532271 0.25461400 1
O O4 1 0.21851664 0.72822357 0.22407028 1
O O5 1 0.25038498 0.25038498 0.96083246 1
O O6 1 0.32971786 0.32971786 0.53537186 1
O O7 1 0.67028214 0.67028214 0.46462814 1
O O8 1 0.74961502 0.74961502 0.03916754 1
O O9 1 0.72822357 0.21851664 0.22407028 1
O O10 1 0.27177643 0.78148336 0.77592972 1
O O11 1 0.78148336 0.27177643 0.77592972 1
| 0.07467
| null | null | 0.003917
| 4,237.048651
| 63.378765
|
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] |
[
5.62161098,
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3.635094913258039e-16,
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0,
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[
29,
1,
1,
1,
1,
82,
82,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-643378
|
CuH4Pb2(ClO2)2
|
P4mm
|
Cl-Cu-H-O-Pb
| 13
|
# generated using pymatgen
data_CuH4Pb2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62161098
_cell_length_b 5.93656051
_cell_length_c 5.93656051
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH4Pb2(ClO2)2
_chemical_formula_sum 'Cu1 H4 Pb2 Cl2 O4'
_cell_volume 198.12103424
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.03206275 0.00000000 0.00000000 1
H H1 1 0.11670711 0.29921067 0.70078933 1
H H2 1 0.11670711 0.70078933 0.29921067 1
H H3 1 0.11670711 0.70078933 0.70078933 1
H H4 1 0.11670711 0.29921067 0.29921067 1
Pb Pb5 1 0.73626867 0.00000000 0.50000000 1
Pb Pb6 1 0.73626867 0.50000000 0.00000000 1
Cl Cl7 1 0.49188785 0.00000000 0.00000000 1
Cl Cl8 1 0.40543126 0.50000000 0.50000000 1
O O9 1 0.97076309 0.23421517 0.76578483 1
O O10 1 0.97076309 0.76578483 0.23421517 1
O O11 1 0.97076309 0.76578483 0.76578483 1
O O12 1 0.97076309 0.23421517 0.23421517 1
| 0.089289
| 0.176
| null | null | 1,598.42937
| 21.852327
|
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1.0090412265173399,
4.363559306864699,
0.7730627392859718,
4.032814340951997,
0.6689611570759023,
3.7308268403856957,
3.4585440171224553,
2.8855312559342376,
-0.7306646551574318,
1.583311550346882,
2.146989208006364,
-0.2719775829237281,
1.3297078791155117,
5.275355515002275,
0.9282248252436407,
3.346681325599571,
4.196378636212276,
3.272139768151992,
3.712147688353826,
-0.24283505106167316,
2.0719373599846227,
1.6951742418697668,
0.8361418277283256,
1.137931490041486,
4.283394966003669,
1.5432438616936237,
1.8622306951867766,
0.7584606014656686,
3.4892766022469774,
0.0706399116940562,
3.4347271989557315,
6.499245586369494,
2.9295222735342072,
1.6071283685136057,
-1.4667251224288924
] |
[
5.336175119385921,
0,
-1.7939466712895147,
-2.336012934157658,
5.041855567469337,
-0.9031863442339193,
0,
0,
7.729653479464035
] |
[
19,
29,
29,
15,
15,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] |
mp-642804
|
KCu2P2H3(O4F)2
|
C2/m
|
Cu-F-H-K-O-P
| 18
|
# generated using pymatgen
data_KCu2P2H3(O4F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62965448
_cell_length_b 5.62965448
_cell_length_c 7.72965348
_cell_angle_alpha 99.23207109
_cell_angle_beta 108.58191718
_cell_angle_gamma 110.01050133
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCu2P2H3(O4F)2
_chemical_formula_sum 'K1 Cu2 P2 H3 O8 F2'
_cell_volume 207.96033042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
P P3 1 0.80324665 0.43613194 0.23937858 1
P P4 1 0.19675335 0.56386806 0.76062142 1
H H5 1 0.50000000 1.00000000 0.50000000 1
H H6 1 0.49502921 0.79986708 0.29489630 1
H H7 1 0.50497079 0.20013292 0.70510370 1
O O8 1 0.00054751 0.31403349 0.31458101 1
O O9 1 0.99945249 0.68596651 0.68541899 1
O O10 1 0.53546825 0.33622032 0.27173442 1
O O11 1 0.93551411 0.73626617 0.27173442 1
O O12 1 0.46453175 0.66377968 0.72826558 1
O O13 1 0.06448589 0.26373383 0.72826558 1
O O14 1 0.41483717 0.15043284 0.56527000 1
O O15 1 0.58516283 0.84956716 0.43473000 1
F F16 1 0.68853502 0.31875731 0.00729234 1
F F17 1 0.31146498 0.68124269 0.99270766 1
| 0.013962
| 0.3524
| null | null | 2,306.526611
| 34.850388
|
[
-0.05791619072818417,
1.946884661986082,
11.160246327312965,
2.4542068577164167,
2.588092721856621,
2.904449141303346,
1.2381320204683752,
1.305676602115543,
7.267044043499697,
3.376875008748701,
3.5610957188568384,
8.319921673999973,
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8.520738362777386,
0.2812494665879724,
2.304553073270463,
1.6507548220256525,
0,
0,
0
] |
[
3.80817125964116,
0,
-0.6488220995387051,
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3.893769323972164,
-0.6798620859424366,
0,
0,
11.500177370284183
] |
[
3,
39,
39,
22,
22,
16,
16,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-644527
|
LiY2Ti2S2O5
|
Immm
|
Li-O-S-Ti-Y
| 12
|
# generated using pymatgen
data_LiY2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86304782
_cell_length_b 3.95437342
_cell_length_c 11.50017737
_cell_angle_alpha 99.89985617
_cell_angle_beta 99.66899839
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Ti2S2O5
_chemical_formula_sum 'Li1 Y2 Ti2 S2 O5'
_cell_volume 170.52624499
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Y Y1 1 0.33532459 0.33532459 0.67064918 1
Y Y2 1 0.66467541 0.66467541 0.32935082 1
Ti Ti3 1 0.08543741 0.08543741 0.17087483 1
Ti Ti4 1 0.91456259 0.91456259 0.82912517 1
S S5 1 0.20477775 0.20477775 0.40955550 1
S S6 1 0.79522225 0.79522225 0.59044450 1
O O7 1 0.60291864 0.10291864 0.20583728 1
O O8 1 0.39708136 0.89708136 0.79416272 1
O O9 1 0.09185659 0.59185659 0.18371319 1
O O10 1 0.90814341 0.40814341 0.81628681 1
O O11 1 0.00000000 0.00000000 0.00000000 1
| 0.042812
| 0
| null | null | 1,763.404054
| 127.780441
|
[
0.7940038558381244,
0.4685692154852162,
6.9880646630279655,
2.493485835070261,
3.476673833301488,
9.301320017200014,
1.4869272443859753,
2.8895348796360443,
3.4106345481272093,
4.146530356812579,
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11.854323028382497,
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6.119429420464863,
3.007099461831913,
3.218361274802837,
9.130991395405996,
5.558927611286333
] |
[
4.139775030545701,
0,
0.8018456965815406,
1.493682570652853,
9.269053954051595,
3.3757580999281656,
0,
0,
11.08735378
] |
[
58,
58,
58,
58,
58,
58,
13,
13,
13,
13,
53,
53,
53,
53
] |
[
1,
1,
1
] |
mp-636773
|
Ce3(AlI)2
|
C2/m
|
Al-Ce-I
| 14
|
# generated using pymatgen
data_Ce3(AlI)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21671600
_cell_length_b 9.97708332
_cell_length_c 11.08735378
_cell_angle_alpha 70.22354802
_cell_angle_beta 79.03794769
_cell_angle_gamma 77.80027674
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(AlI)2
_chemical_formula_sum 'Ce6 Al4 I4'
_cell_volume 425.44170076
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17355900 0.05055200 0.60233000 1
Ce Ce1 1 0.46698900 0.37508400 0.69093800 1
Ce Ce2 1 0.24670100 0.31174000 0.19485800 1
Ce Ce3 1 0.75329900 0.68826000 0.80514200 1
Ce Ce4 1 0.53301100 0.62491600 0.30906200 1
Ce Ce5 1 0.82644100 0.94944800 0.39767000 1
Al Al6 1 0.92780500 0.61187100 0.53251900 1
Al Al7 1 0.07219500 0.38812900 0.46748100 1
Al Al8 1 0.66117900 0.26200300 0.41563900 1
Al Al9 1 0.33882100 0.73799700 0.58436100 1
I I10 1 0.86014700 0.33980000 0.93990600 1
I I11 1 0.57801400 0.01489500 0.82907700 1
I I12 1 0.13985300 0.66020000 0.06009400 1
I I13 1 0.42198600 0.98510500 0.17092300 1
| 0.097197
| 0
| null | 0.004805
| 3,536.950954
| 27.50108
|
[
3.5637929489137092,
2.0942696242034144,
4.95776367991884,
2.8315898396071897,
1.6763047706404406,
9.087386706243644,
5.359046773864917,
3.1590467653698764,
7.361310301377691,
1.036336014655982,
0.6115276294739788,
6.683840084784793,
4.607927967331444,
2.730077188789599,
11.597617538166437,
1.7874548211894554,
1.040497206054256,
2.447532847996045
] |
[
4.307417005719383,
0,
0.7637269304560377,
2.087965782801516,
3.7705743948438553,
0.7526521557064456,
0,
0,
12.5287713
] |
[
58,
58,
13,
13,
53,
53
] |
[
1,
1,
1
] |
alex<agm003604374>
|
CeAlI
|
R-3m
|
Al-Ce-I
| 6
|
# generated using pymatgen
data_CeAlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37459942
_cell_length_b 4.37530772
_cell_length_c 12.52877130
_cell_angle_alpha 80.09455724
_cell_angle_beta 79.94565781
_cell_angle_gamma 60.00535500
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlI
_chemical_formula_sum 'Ce2 Al2 I2'
_cell_volume 203.48524103
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55812694 0.55542456 0.32832155 1
Ce Ce1 1 0.44187306 0.44457544 0.67167845 1
Al Al2 1 0.83802336 0.83781579 0.48613749 1
Al Al3 1 0.16197664 0.16218421 0.51386251 1
I I4 1 0.71879280 0.72404809 0.83836631 1
I I5 1 0.28120720 0.27595191 0.16163369 1
| 0.024469
| null | null | 0.010019
| 3,641.072385
| 23.096783
|
[
0,
0,
2.096578884620507,
0,
0,
10.019071465379493,
-5.316767293095382e-16,
2.521147013077069,
0.15950665617887122,
2.18337736,
1.2605735065385344,
11.956143693821131,
2.18337736,
1.2605735065385344,
4.1418751290655464,
-5.316767293095382e-16,
2.521147013077069,
7.973775220934454
] |
[
4.366754720000001,
0,
1.2370009361323958e-15,
-2.1833773600000015,
3.781720519615603,
2.6738660952547986e-16,
0,
0,
12.11565035
] |
[
58,
58,
13,
13,
53,
53
] |
[
1,
1,
1
] |
alex<agm002197135>
|
CeAlI
|
P-3m1
|
Al-Ce-I
| 6
|
# generated using pymatgen
data_CeAlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36675472
_cell_length_b 4.36675472
_cell_length_c 12.11565035
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlI
_chemical_formula_sum 'Ce2 Al2 I2'
_cell_volume 200.07598327
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82695284 1
Ce Ce1 1 0.00000000 0.00000000 0.17304716 1
Al Al2 1 0.66666667 0.33333333 0.98683466 1
Al Al3 1 0.33333333 0.66666667 0.01316534 1
I I4 1 0.33333333 0.66666667 0.65813844 1
I I5 1 0.66666667 0.33333333 0.34186156 1
| 0.024837
| null | null | 0.010481
| 3,641.072385
| 23.32316
|
[
0,
0,
0,
5.446316768021998,
6.985438719023216,
9.789611772361194,
2.6663186619038184,
1.738973701255951,
2.5995943977942355,
2.50338206741158,
8.033820998612942,
5.065120381126477,
6.13202381780135,
6.189808338117052,
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2.8358197562878025,
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2.534604082162115,
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7.324085789028953,
6.360953376645874,
5.499990161123636,
7.9649482922823704,
1.7516820532799438,
3.224422259155532,
4.4242578778730595
] |
[
7.283269154262438,
0,
0.9033512051670805,
0.8293662756633794,
8.724412420279167,
2.399544654988349,
0,
0,
9.08631031
] |
[
58,
13,
13,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003523912>
|
Ce(AlI4)2
|
C2/m
|
Al-Ce-I
| 11
|
# generated using pymatgen
data_Ce(AlI4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33907712
_cell_length_b 9.08631031
_cell_length_c 9.08631031
_cell_angle_alpha 74.68749849
_cell_angle_beta 82.92965524
_cell_angle_gamma 82.92965524
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AlI4)2
_chemical_formula_sum 'Ce1 Al2 I8'
_cell_volume 577.36454583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.65660927 0.80067727 0.80067727 1
Al Al2 1 0.34339073 0.19932273 0.19932273 1
I I3 1 0.23885775 0.92084379 0.29051860 1
I I4 1 0.76114225 0.70948140 0.07915621 1
I I5 1 0.29321436 0.80869129 0.80869129 1
I I6 1 0.70678564 0.19130871 0.19130871 1
I I7 1 0.23885775 0.29051860 0.92084379 1
I I8 1 0.76114225 0.07915621 0.70948140 1
I I9 1 0.80157815 0.63041382 0.63041382 1
I I10 1 0.19842185 0.36958618 0.36958618 1
| 0.089759
| null | null | 0.0035
| 4,433.464438
| 4.515273
|
[
2.0108041649999997,
4.587337412551068,
2.6485004899999978,
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2.293668706275534,
1.3242502449999989,
-1.4044670197223916e-16,
2.293668706275534,
-1.324250245000001,
-3.1143062311700216e-33,
1.8955707483768588e-16,
2.64850049,
2.010804165,
1.529112470850356,
2.6485004899999995,
2.010804165,
3.0582249417007117,
-1.136239214568254e-15
] |
[
4.02160833,
0,
2.4625248843794167e-16,
-2.808934039444783e-16,
4.587337412551068,
-2.648500490000002,
0,
0,
5.29700098
] |
[
38,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] |
mp-2726
|
SrCu5
|
P6/mmm
|
Cu-Sr
| 6
|
# generated using pymatgen
data_SrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02160833
_cell_length_b 5.29700098
_cell_length_c 5.29700098
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu5
_chemical_formula_sum 'Sr1 Cu5'
_cell_volume 97.72158673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.66666667 0.33333333 1
Cu Cu5 1 0.50000000 0.33333333 0.66666667 1
| 0
| 0
| 82.76091
| null | 1,824.238313
| 83.823166
|
[
1.3322676295501878e-15,
6.06668202220682,
5.064494768003415e-16,
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3.03334101110341,
3.719154325,
3.057302072308071,
3.767142601781459,
1.2692553018999098,
2.208122482390565,
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6.185386285894035,
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2.299539420425362,
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2.3951988625515197,
3.9733632099145746,
1.2313370835314594,
5.428539873654929,
2.7480619959891244,
1.231337083531459,
3.6714831596553004,
-0.9710923290108759,
4.53537344018967,
1.5044946747331358,
0.28082843908376603
] |
[
7.020566072931515,
0,
-2.4576589662747375,
-3.510283036465756,
6.06668202220682,
-2.4903248418626296,
0,
0,
7.438308649999999
] |
[
70,
70,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675668
|
Yb(PrS2)2
|
I-42d
|
Pr-S-Yb
| 14
|
# generated using pymatgen
data_Yb(PrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43830865
_cell_length_b 7.43830865
_cell_length_c 7.43830865
_cell_angle_alpha 109.29339669
_cell_angle_beta 109.56020571
_cell_angle_gamma 109.56020571
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(PrS2)2
_chemical_formula_sum 'Yb2 Pr4 S8'
_cell_volume 316.80903573
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.50000000 0.50000000 1
Yb Yb1 1 0.50000000 0.25000000 0.75000000 1
Pr Pr2 1 0.87904400 0.87500000 0.25404400 1
Pr Pr3 1 0.62095600 0.74595600 0.62500000 1
Pr Pr4 1 0.12095600 0.37500000 0.99595600 1
Pr Pr5 1 0.37904400 0.00404400 0.12500000 1
S S6 1 0.10518800 0.97999100 0.72798400 1
S S7 1 0.39481200 0.62480300 0.87279600 1
S S8 1 0.74799300 0.12519700 0.02000900 1
S S9 1 0.89481200 0.62279600 0.87480300 1
S S10 1 0.24799300 0.77000900 0.37519700 1
S S11 1 0.25200700 0.27201600 0.37720400 1
S S12 1 0.75200700 0.12720400 0.52201600 1
S S13 1 0.60518800 0.47798400 0.22999100 1
| 0.002486
| 2.015
| null | 0.000003
| 2,638.091352
| 64.062225
|
[
2.567400741100451,
0.6038101545930572,
1.6036024140176142,
0.3650997111004504,
3.9234096498014748,
3.5557801010656513,
1.0975765768424952,
3.011586247679602,
1.1341546080221643,
3.2998776068424958,
1.51563355671493,
4.025227907061101,
0.40328932875545387,
2.471457279748902,
-0.300322889898741,
2.605590358755454,
2.05576252464563,
5.459705404982007
] |
[
4.40460206,
0,
2.697040907148419e-16,
-2.772122621244135e-16,
4.527219804394532,
-1.7046503449167347,
0,
0,
6.86403286
] |
[
56,
56,
1,
1,
77,
77
] |
[
1,
1,
1
] |
alex<agm002073443>
|
BaHIr
|
Cmc2_1
|
Ba-H-Ir
| 6
|
# generated using pymatgen
data_BaHIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40460206
_cell_length_b 4.83751506
_cell_length_c 6.86403286
_cell_angle_alpha 110.63304173
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHIr
_chemical_formula_sum 'Ba2 H2 Ir2'
_cell_volume 136.87294529
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58289051 0.13337328 0.26674657 1
Ba Ba1 1 0.08289051 0.86662672 0.73325343 1
H H2 1 0.24918859 0.66521759 0.33043519 1
H H3 1 0.74918859 0.33478241 0.66956481 1
Ir Ir4 1 0.09156090 0.54591060 0.09182121 1
Ir Ir5 1 0.59156090 0.45408940 0.90817879 1
| 0.071041
| null | null | -0
| 6,266.315879
| 39.111481
|
[
1.547178037659149,
0.5798821111491156,
1.686398014351778,
3.7106580626591485,
3.8790914609019813,
4.0853898392101025,
3.7267001805053233,
3.021345290329001,
1.388339074933308,
1.5632201555053231,
1.4376282817220956,
4.383448778628573,
3.710405238383428,
2.4310414877883453,
-0.20013306040625764,
1.5469252133834273,
2.0279320842627517,
5.971920913968138
] |
[
4.32696005,
0,
2.649498887635486e-16,
-2.7303338562475077e-16,
4.458973572051097,
-1.5209809964381191,
0,
0,
7.29276885
] |
[
56,
56,
1,
1,
77,
77
] |
[
1,
1,
1
] |
alex<agm002073444>
|
BaHIr
|
P2_1/m
|
Ba-H-Ir
| 6
|
# generated using pymatgen
data_BaHIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32696005
_cell_length_b 4.71124490
_cell_length_c 7.29276885
_cell_angle_alpha 108.83479789
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHIr
_chemical_formula_sum 'Ba2 H2 Ir2'
_cell_volume 140.70522744
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35756698 0.13004834 0.25836539 1
Ba Ba1 1 0.85756698 0.86995166 0.74163461 1
H H2 1 0.86127446 0.67758762 0.33168979 1
H H3 1 0.36127446 0.32241238 0.66831021 1
Ir Ir4 1 0.85750855 0.54520204 0.08626475 1
Ir Ir5 1 0.35750855 0.45479796 0.91373525 1
| 0.069719
| null | null | 0
| 6,266.315879
| 51.506039
|
[
1.332410210089864,
2.926325371220674,
9.3645997106244,
1.4137223742513183,
7.065815671155197,
6.790439075363757,
6.382565191752867,
4.9286848237782,
3.510688412606875,
2.3809435622929866,
2.970993279445045,
4.852843044880484,
6.301253027591414,
0.7891945238436779,
6.084849047867518,
2.2926725969753248,
6.876990966280065,
11.131263207016644,
5.422302804867408,
0.9780192287188091,
1.744024916214631,
5.334031839549746,
4.88401691555383,
8.02244507835079,
0,
0,
0,
0.1200671211036312,
5.799648197099471,
9.330167683943207,
7.594908280739101,
2.0553619978994027,
3.5451204392880675
] |
[
7.560679140180819,
0,
0.23882549324907137,
0.15429626166191227,
7.855010194998875,
3.875894629982205,
0,
0,
8.760568
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
1,
77,
77
] |
[
1,
1,
1
] |
alex<agm003522133>
|
Ba8HIr2
|
C2/m
|
Ba-H-Ir
| 11
|
# generated using pymatgen
data_Ba8HIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56445019
_cell_length_b 8.76056800
_cell_length_c 8.76056800
_cell_angle_alpha 63.74128924
_cell_angle_beta 88.19075190
_cell_angle_gamma 88.19075190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba8HIr2
_chemical_formula_sum 'Ba8 H1 Ir2'
_cell_volume 520.28322810
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16862616 0.37254253 0.89952979 1
Ba Ba1 1 0.16862616 0.89952979 0.37254253 1
Ba Ba2 1 0.83137384 0.62745747 0.10047021 1
Ba Ba3 1 0.30719254 0.37822908 0.37822908 1
Ba Ba4 1 0.83137384 0.10047021 0.62745747 1
Ba Ba5 1 0.28536955 0.87549103 0.87549103 1
Ba Ba6 1 0.71463045 0.12450897 0.12450897 1
Ba Ba7 1 0.69280746 0.62177092 0.62177092 1
H H8 1 0.00000000 0.00000000 0.00000000 1
Ir Ir9 1 0.00081268 0.73833745 0.73833745 1
Ir Ir10 1 0.99918732 0.26166255 0.26166255 1
| 0.045715
| null | null | -0.000047
| 4,062.685816
| 14.53604
|
[
-0.5502340954938865,
2.144507101327202,
0.67777849123322,
5.729588098587553,
0.4227229810534332,
4.432454606088626,
2.571902505891449,
1.1778519139019445,
7.437073204237536,
3.6378093791581945,
3.088860034878671,
1.744277669798396,
4.643360701282666,
4.60673444875525,
5.481426717697843,
1.5212240998973303,
5.573389636180508,
-1.2778679953064727,
-1.6364614927987742,
6.32851856902902,
1.7267506028424366,
0.4553172266305845,
3.6623815152037817,
4.414927539132667,
-2.225188069664844,
5.504258880567713,
4.579811692354657,
6.318314675453623,
1.2469826695147395,
1.5793935165764075,
3.1606993028932373,
2.155118837820453,
4.693345010799059,
0.9324273028955421,
4.596122712262,
1.4658601981320032
] |
[
7.416396000310255,
0,
-1.877013218173442,
-3.3232693945214757,
6.751241550082453,
-1.9772103928954945,
0,
0,
10.01342882
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
1,
1,
77,
77
] |
[
1,
1,
1
] |
alex<agm003742595>
|
Ba4HIr
|
C2/c
|
Ba-H-Ir
| 12
|
# generated using pymatgen
data_Ba4HIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65023583
_cell_length_b 7.78027910
_cell_length_c 10.01342882
_cell_angle_alpha 104.72210110
_cell_angle_beta 104.20273379
_cell_angle_gamma 110.59329068
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4HIr
_chemical_formula_sum 'Ba8 H2 Ir2'
_cell_volume 501.37118761
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06814499 0.31764633 0.14318184 1
Ba Ba1 1 0.80061416 0.06261411 0.60508936 1
Ba Ba2 1 0.42496315 0.17446449 0.85681816 1
Ba Ba3 1 0.69552480 0.45752474 0.39491064 1
Ba Ba4 1 0.93185501 0.68235367 0.85681816 1
Ba Ba5 1 0.57503685 0.82553551 0.14318184 1
Ba Ba6 1 0.19938584 0.93738589 0.39491064 1
Ba Ba7 1 0.30447520 0.54247526 0.60508936 1
H H8 1 0.06529580 0.81529580 0.63059160 1
H H9 1 0.93470420 0.18470420 0.36940840 1
Ir Ir10 1 0.56921815 0.31921815 0.63843630 1
Ir Ir11 1 0.43078185 0.68078185 0.36156370 1
| 0.070616
| null | null | -0.000026
| 4,062.685816
| 16.006296
|
[
3.3080176403613755,
1.1692536570273233,
0.1069339857025039,
0.06020932245927915,
3.5080635195257828,
0.1069339850047246,
2.660936276720948,
3.6951319166441983,
-4.362498860677948,
3.5609364464152717,
1.0026936287263946,
-2.764065239911397,
-0.1779410088029537,
3.6951319166441983,
-2.7640652407146797,
0.7220591608913696,
1.0026936287263946,
-1.1656316199481287,
2.6146778617157533,
3.630894773051381,
-1.1244631297523948,
3.3429624656598085,
4.642233485001119,
0.16899734612307274
] |
[
4.932030734818351,
0,
-2.776986445108326,
-1.563585900985843,
4.6776197249969185,
-2.776986446503884,
0,
0,
5.76822780930222
] |
[
56,
56,
1,
1,
1,
1,
1,
77
] |
[
1,
1,
1
] |
alex<agm002216045>
|
Ba2H5Ir
|
I4mm
|
Ba-H-Ir
| 8
|
# generated using pymatgen
data_Ba2H5Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66008665
_cell_length_b 5.66008665
_cell_length_c 5.76822781
_cell_angle_alpha 119.38174403
_cell_angle_beta 119.38174403
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2H5Ir
_chemical_formula_sum 'Ba2 H5 Ir1'
_cell_volume 133.07396280
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24996766 0.74996766 0.49993532 1
Ba Ba1 1 0.74996766 0.24996766 0.49993532 1
H H2 1 0.78995988 0.21435980 0.00431968 1
H H3 1 0.21435980 0.21435980 0.00431968 1
H H4 1 0.78995988 0.78995988 0.00431968 1
H H5 1 0.21435980 0.78995988 0.00431968 1
H H6 1 0.77622701 0.77622701 0.55245402 1
Ir Ir7 1 0.99243499 0.99243499 0.98486997 1
| 0.00322
| null | null | 0.000001
| 5,099.650439
| 41.326496
|
[
3.434748775249614,
1.2059320743864943,
0.8529732440404656,
0.40413093250771676,
3.6177962231594822,
0.8529732452777844,
1.9194398538786654,
2.411864148772988,
4.051238615277785,
-0.023424391156388516,
3.0399618103964507,
3.107081251643421,
2.9676378275020414,
0.6595773124932467,
3.1070812504222505,
3.3139666520374242,
4.16415098505273,
-2.558475448280342,
1.419579327131583,
1.7837664871495267,
-0.24379407514883075
] |
[
4.950057696620562,
0,
-2.345292127196854,
-1.1111779888632316,
4.823728297545977,
-2.345292124722216,
0,
0,
6.39653074123732
] |
[
30,
30,
32,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675748
|
Zn2GeS4
|
I-42m
|
Ge-S-Zn
| 7
|
# generated using pymatgen
data_Zn2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47754200
_cell_length_b 5.47754200
_cell_length_c 6.39653074
_cell_angle_alpha 115.35116679
_cell_angle_beta 115.35116679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2GeS4
_chemical_formula_sum 'Zn2 Ge1 S4'
_cell_volume 152.73465575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.25000000 0.75000000 0.50000000 1
Zn Zn1 1 0.75000000 0.25000000 0.50000000 1
Ge Ge2 1 0.50000000 0.50000000 0.00000000 1
S S3 1 0.63021000 0.63021000 0.76694600 1
S S4 1 0.13673600 0.13673600 0.76694600 1
S S5 1 0.86326400 0.36979000 0.23305400 1
S S6 1 0.36979000 0.86326400 0.23305400 1
| 0.013245
| 2.3269
| 41.619302
| 0
| 1,552.011648
| 41.888195
|
[
3.9773145623461215,
0.7275294756188028,
-0.03838088010632271,
3.9773145623461215,
2.323752957334561,
3.6954825648936773,
-2.218659470102021,
5.375035390287925,
1.278761469595441,
1.2986507143861796,
3.778811908572165,
0.025659203573677347,
0,
0,
0,
-7.809997503134715e-16,
3.051282432953364,
3.7338634450000003,
0.45840751903416244,
5.514527817992819,
2.1643487693405348,
-0.9866125413693093,
4.59808734438501,
-1.4154411676192629,
3.9757177035223634,
3.6393194808672686,
0.9112465033187716,
2.5306976431188906,
4.5557599544750795,
-2.6685434336410263,
1.8528486589846946,
1.5468049114316473,
5.7602615142556655,
1.8528486589846944,
1.5044775215217185,
2.026398069255665,
5.7099767323268535,
0.5880370479139062,
2.1862166869795367,
-1.324643636649548,
2.463245385039458,
0.9585577740230635
] |
[
7.034620368976402,
0,
-2.506204532043527,
-3.517310184488201,
6.102564865906725,
-2.480761178978236,
0,
0,
7.46772689
] |
[
62,
62,
62,
62,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675511
|
Sm2PbS4
|
I-42d
|
Pb-S-Sm
| 14
|
# generated using pymatgen
data_Sm2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46772689
_cell_length_b 7.46772689
_cell_length_c 7.46772689
_cell_angle_alpha 109.60931599
_cell_angle_beta 109.40221712
_cell_angle_gamma 109.40221712
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2PbS4
_chemical_formula_sum 'Sm4 Pb2 S8'
_cell_volume 320.58374380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61921700 0.49421700 0.37500000 1
Sm Sm1 1 0.11921700 0.62500000 0.24421700 1
Sm Sm2 1 0.38078300 0.75578300 0.87500000 1
Sm Sm3 1 0.88078300 0.12500000 0.50578300 1
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1
Pb Pb5 1 0.50000000 0.25000000 0.75000000 1
S S6 1 0.24653200 0.38665600 0.48301500 1
S S7 1 0.90364100 0.51698500 0.76351700 1
S S8 1 0.74653200 0.73301500 0.13665600 1
S S9 1 0.40364100 0.01351700 0.26698500 1
S S10 1 0.59635900 0.86334400 0.60987600 1
S S11 1 0.09635900 0.85987600 0.61334400 1
S S12 1 0.75346800 0.23648300 0.14012400 1
S S13 1 0.25346800 0.39012400 0.98648300 1
| 0.042335
| 2.026
| null | -0.000002
| 2,253.217643
| 37.938351
|
[
6.864194367611833e-11,
1.7989568023712244,
5.953372096024001,
2.0204269851853978,
4.858879423549514,
12.858265101024001,
6.864194367611833e-11,
1.7989568023712244,
0.9515209089759994,
2.0204269851853978,
4.858879423549514,
7.856413913976,
2.0204269850547654,
1.4352867462998273,
10.3573395075,
1.9927445391774552e-10,
5.222549479620911,
3.4524465025000004,
2.0204269649323083,
3.5794102128817316,
1.5695372810826802,
2.0204269649323083,
3.5794102128817316,
5.335355723917321,
2.0321731936112393e-8,
3.078426013039006,
12.24024872891732,
2.0321731936112393e-8,
3.078426013039006,
8.47443028608268,
2.0204270054373645,
6.108916071299919,
10.3573395075,
-2.018332495210291e-8,
0.548920154620819,
3.4524465025,
2.020426985,
0,
1.2371547200455935e-16,
2.020426985,
0,
6.904893005
] |
[
4.04085397,
0,
2.474309440091187e-16,
-2.02042698474596,
6.657836225920738,
4.2603325562298283e-16,
0,
0,
13.80978601
] |
[
62,
62,
62,
62,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003447891>
|
Sm2PbS4
|
Cmcm
|
Pb-S-Sm
| 14
|
# generated using pymatgen
data_Sm2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04085397
_cell_length_b 6.95765107
_cell_length_c 13.80978601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.88126050
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2PbS4
_chemical_formula_sum 'Sm4 Pb2 S8'
_cell_volume 371.52942285
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13510071 0.27020142 0.43109807 1
Sm Sm1 1 0.86489929 0.72979858 0.93109807 1
Sm Sm2 1 0.13510071 0.27020142 0.06890193 1
Sm Sm3 1 0.86489929 0.72979858 0.56890193 1
Pb Pb4 1 0.60778928 0.21557856 0.75000000 1
Pb Pb5 1 0.39221072 0.78442144 0.25000000 1
S S6 1 0.76881182 0.53762365 0.11365399 1
S S7 1 0.76881182 0.53762365 0.38634601 1
S S8 1 0.23118818 0.46237635 0.88634601 1
S S9 1 0.23118818 0.46237635 0.61365399 1
S S10 1 0.95877639 0.91755277 0.75000000 1
S S11 1 0.04122361 0.08244723 0.25000000 1
S S12 1 0.50000000 0.00000000 0.00000000 1
S S13 1 0.50000000 0.00000000 0.50000000 1
| 0.052744
| null | null | 0.000097
| 2,253.217643
| 31.076374
|
[
2.315360155,
2.315360155,
2.8354984026940697e-16,
0,
0,
4.75279016,
2.315360155,
2.315360155,
3.1578834384195646,
2.315360155,
2.315360155,
6.347696881580435,
0,
0,
1.5949067215804351,
0,
0,
7.910673598419565,
3.2107767019253703,
3.2107767019253703,
1.580792930977103,
3.2107767019253703,
3.2107767019253703,
7.924787389022898,
3.2034671099160357,
3.2034671099160357,
4.75279016,
3.7426133550839644,
0.8881069549160352,
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3.7353037630746297,
0.8954165469253702,
3.1719972290228977,
3.7353037630746297,
0.8954165469253702,
6.333583090977103,
0.89541654692537,
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3.1719972290228977,
0.89541654692537,
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6.333583090977103,
0.888106954916035,
3.7426133550839644,
2.8354984026940697e-16,
1.4272532000839648,
1.4272532000839648,
4.75279016,
1.41994360807463,
1.41994360807463,
1.5807929309771027,
1.41994360807463,
1.41994360807463,
7.924787389022898
] |
[
4.63072031,
0,
2.8354984026940697e-16,
-2.8354984026940697e-16,
4.63072031,
2.8354984026940697e-16,
0,
0,
9.50558032
] |
[
51,
51,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003484980>
|
Sb(RhO3)2
|
P4_2/mnm
|
O-Rh-Sb
| 18
|
# generated using pymatgen
data_Sb(RhO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63072031
_cell_length_b 4.63072031
_cell_length_c 9.50558032
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb(RhO3)2
_chemical_formula_sum 'Sb2 Rh4 O12'
_cell_volume 203.83358221
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Sb Sb1 1 0.00000000 0.00000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.33221364 1
Rh Rh3 1 0.50000000 0.50000000 0.66778636 1
Rh Rh4 1 0.00000000 0.00000000 0.16778636 1
Rh Rh5 1 0.00000000 0.00000000 0.83221364 1
O O6 1 0.69336442 0.69336442 0.16630157 1
O O7 1 0.69336442 0.69336442 0.83369843 1
O O8 1 0.69178592 0.69178592 0.50000000 1
O O9 1 0.80821408 0.19178592 0.00000000 1
O O10 1 0.80663558 0.19336442 0.33369843 1
O O11 1 0.80663558 0.19336442 0.66630157 1
O O12 1 0.19336442 0.80663558 0.33369843 1
O O13 1 0.19336442 0.80663558 0.66630157 1
O O14 1 0.19178592 0.80821408 0.00000000 1
O O15 1 0.30821408 0.30821408 0.50000000 1
O O16 1 0.30663558 0.30663558 0.16630157 1
O O17 1 0.30663558 0.30663558 0.83369843 1
| 0.007432
| null | null | 0.007047
| 4,977.885928
| 211.321655
|
[
0,
0,
0,
-2.1446903383955123e-16,
3.502545125482268,
2.66833268,
-7.547556176601861e-17,
1.232609464517731,
2.66833268,
2.053478295,
0,
2.66833268,
2.053478295,
2.367577295,
3.931797009477844,
2.053478295,
2.367577295,
1.4048683505221562
] |
[
4.10695659,
0,
2.514785621090314e-16,
-2.8994459560556986e-16,
4.73515459,
2.8994459560556986e-16,
0,
0,
5.33666536
] |
[
38,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] |
alex<agm002268350>
|
SrCu5
|
Pmmm
|
Cu-Sr
| 6
|
# generated using pymatgen
data_SrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10695659
_cell_length_b 4.73515459
_cell_length_c 5.33666536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu5
_chemical_formula_sum 'Sr1 Cu5'
_cell_volume 103.78252792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.00000000 0.73968971 0.50000000 1
Cu Cu2 1 0.00000000 0.26031029 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.73675165 1
Cu Cu5 1 0.50000000 0.50000000 0.26324835 1
| 0.097243
| null | null | -0
| 1,824.238313
| 75.431419
|
[
3.6986591496289996,
3.7765685654019996,
1.1110740654020004,
3.698659149629,
1.554420434598,
4.219914934598,
2.0051215,
2.6654945,
2.6654945000000003,
0.31158385037099995,
1.111074065402,
1.5544204345980002,
0.3115838503709997,
4.219914934598,
3.776568565402,
2.0051215,
0,
1.2277828134382698e-16,
1.7867437174349998,
2.6654945,
2.726209641011645e-16,
2.223499282565,
0,
2.6654945,
0,
0,
0,
-1.6321446537849372e-16,
2.6654945,
2.6654945
] |
[
4.010243,
0,
2.4555656268765395e-16,
-3.2642893075698743e-16,
5.330989,
3.2642893075698743e-16,
0,
0,
5.330989
] |
[
24,
24,
24,
24,
24,
24,
32,
32,
7,
7
] |
[
1,
1,
1
] |
mp-637918
|
Cr3GeN
|
P-42_1m
|
Cr-Ge-N
| 10
|
# generated using pymatgen
data_Cr3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01024300
_cell_length_b 5.33098900
_cell_length_c 5.33098900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3GeN
_chemical_formula_sum 'Cr6 Ge2 N2'
_cell_volume 113.96887523
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.92230300 0.70841800 0.20841800 1
Cr Cr1 1 0.92230300 0.29158200 0.79158200 1
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.07769700 0.20841800 0.29158200 1
Cr Cr4 1 0.07769700 0.79158200 0.70841800 1
Cr Cr5 1 0.50000000 0.00000000 0.00000000 1
Ge Ge6 1 0.44554500 0.50000000 0.00000000 1
Ge Ge7 1 0.55445500 0.00000000 0.50000000 1
N N8 1 0.00000000 0.00000000 0.00000000 1
N N9 1 0.00000000 0.50000000 0.50000000 1
| 0.018741
| 0
| null | 0.000428
| 3,233.545779
| 205.407639
|
[
-1.1699522116342976e-16,
1.91067696,
1.1699522116342976e-16,
0,
0,
1.91067696,
1.91067696,
0,
1.1699522116342976e-16,
1.9106769599999998,
1.91067696,
1.9106769600000002,
0,
0,
0
] |
[
3.82135392,
0,
2.3399044232685953e-16,
-2.3399044232685953e-16,
3.82135392,
2.3399044232685953e-16,
0,
0,
3.82135392
] |
[
24,
24,
24,
32,
7
] |
[
1,
1,
1
] |
alex<agm002541048>
|
Cr3GeN
|
Pm-3m
|
Cr-Ge-N
| 5
|
# generated using pymatgen
data_Cr3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82135392
_cell_length_b 3.82135392
_cell_length_c 3.82135392
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3GeN
_chemical_formula_sum 'Cr3 Ge1 N1'
_cell_volume 55.80226000
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.50000000 0.00000000 1
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
N N4 1 0.00000000 0.00000000 0.00000000 1
| 0.074656
| null | null | -0.000025
| 3,233.545779
| 227.469955
|
[
0,
0,
0,
1.473583432341019,
2.679479829764315,
2.4606617220078073,
3.0036239274891323,
1.8380320609041085,
-1.0087570879921925,
-0.05645706280709408,
3.520927598624522,
-1.0087570879921928,
-1.7713785473668338,
4.464050909104966,
2.4606617220078073,
4.718545412048871,
0.8949087504236642,
2.4606617220078073,
2.460062072454256,
4.473236165961398,
0.513329647009738,
2.642490225438738,
0.20829740300621796,
1.6973510820149609,
-1.2393381868298896,
2.3431140088146813,
1.6973510820149615,
4.1865050515119275,
3.015845650713949,
3.2239723620006537,
0.30467663924330024,
5.150662256522413,
3.2239723620006533,
0.48710479222778214,
0.8857234935672317,
4.407993797005877
] |
[
6.34579629829857,
0,
-1.0087570879921928,
-3.3986294336165317,
5.35895965952863,
-1.008757087992193,
0,
0,
6.93883762
] |
[
37,
37,
37,
37,
58,
58,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-676666
|
Rb2CeO3
|
C2/m
|
Ce-O-Rb
| 12
|
# generated using pymatgen
data_Rb2CeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42547442
_cell_length_b 6.42547442
_cell_length_c 6.93883762
_cell_angle_alpha 99.03242537
_cell_angle_beta 99.03242537
_cell_angle_gamma 119.84957820
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CeO3
_chemical_formula_sum 'Rb4 Ce2 O6'
_cell_volume 235.96812387
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1
Rb Rb2 1 0.65701700 0.34298300 0.00000000 1
Rb Rb3 1 0.34298300 0.65701700 0.00000000 1
Ce Ce4 1 0.16699300 0.83300700 0.50000000 1
Ce Ce5 1 0.83300700 0.16699300 0.50000000 1
O O6 1 0.16527900 0.16527900 0.68332000 1
O O7 1 0.96113100 0.56276700 0.68616900 1
O O8 1 0.56276700 0.96113100 0.68616900 1
O O9 1 0.43723300 0.03886900 0.31383100 1
O O10 1 0.03886900 0.43723300 0.31383100 1
O O11 1 0.83472100 0.83472100 0.31668000 1
| 0
| 2.0878
| null | 0.000002
| 4,133.054245
| 48.741924
|
[
3.7488958130235104,
2.3466828337740053,
3.0480348398690436,
4.298569263842992,
4.331106372894034,
6.495393895198802,
7.208726740269625,
3.412456884256055,
8.571681716657036,
0.3980245930937128,
1.4687314521430654,
4.322698709066079,
3.4144774788790633,
0.2334342480641729,
6.801877091119145,
1.4715818134183665,
5.351554509118887,
3.925943247575229,
5.926551766147458,
4.371401157347106,
3.9347151110498118,
2.8917683155847564,
5.038363327988928,
9.360912097166572,
4.2345400733136165,
0.30463102268499326,
4.907467094256219,
5.188402405224456,
1.2841464360088186,
7.823310778067603,
1.8802920972499593,
3.7458443796301846,
5.159236302841067,
1.861310330157827,
0.7594917421606934,
1.2903884925042244
] |
[
6.3967841477190275,
0,
0.8412985163349975,
1.4295147725645925,
5.827518479539729,
3.312411696425945,
0,
0,
7.090838888999463
] |
[
37,
37,
37,
37,
58,
58,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002172052>
|
Rb2CeO3
|
Cc
|
Ce-O-Rb
| 12
|
# generated using pymatgen
data_Rb2CeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45187032
_cell_length_b 6.85387156
_cell_length_c 7.09083889
_cell_angle_alpha 61.09946225
_cell_angle_beta 82.50751987
_cell_angle_gamma 74.34710904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CeO3
_chemical_formula_sum 'Rb4 Ce2 O6'
_cell_volume 264.32788041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50393126 0.41442367 0.18288643 1
Rb Rb1 1 0.49410038 0.74796623 0.50881753 1
Rb Rb2 1 0.00393126 0.59731010 0.81711357 1
Rb Rb3 1 0.99410038 0.25678376 0.49118247 1
Ce Ce4 1 0.47517143 0.08167524 0.87826753 1
Ce Ce5 1 0.97517143 0.95994277 0.12173247 1
O O6 1 0.24114546 0.13541872 0.11445047 1
O O7 1 0.74114546 0.24986920 0.88554953 1
O O8 1 0.34970249 0.35721450 0.59051093 1
O O9 1 0.23814908 0.86967149 0.90996946 1
O O10 1 0.84970249 0.94772543 0.40948907 1
O O11 1 0.73814908 0.77964096 0.09003054 1
| 0.030938
| null | null | -0
| 4,133.054245
| 36.156731
|
[
0,
0,
0,
2.591953250478004,
1.5722120341519996,
4.438743594835019,
4.011939442550071,
2.4335390581226903,
6.207925823974448,
1.1719670584059365,
0.7108850101813092,
2.669561365695591
] |
[
3.5456165466337177,
0,
0.976678429835019,
1.6382899543222902,
3.144424068304,
0.976678429835019,
0,
0,
6.92413033
] |
[
37,
58,
8,
8
] |
[
1,
1,
1
] |
alex<agm002170268>
|
RbCeO2
|
R-3m
|
Ce-O-Rb
| 4
|
# generated using pymatgen
data_RbCeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67767555
_cell_length_b 3.67767555
_cell_length_c 6.92413033
_cell_angle_alpha 74.59920512
_cell_angle_beta 74.59920512
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCeO2
_chemical_formula_sum 'Rb1 Ce1 O2'
_cell_volume 77.19658917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.22607797 0.22607797 0.32176610 1
O O3 1 0.77392203 0.77392203 0.67823390 1
| 0.075605
| null | null | 0.013001
| 3,739.250244
| 65.024902
|
[
-2.8420634956560783e-16,
2.124481362740666,
3.2888535175000007,
1.83985483,
1.0622406813703327,
9.866560552500001,
0,
0,
0,
0,
0,
6.577707035,
-2.8420634956560783e-16,
2.124481362740666,
7.7576729543270835,
1.83985483,
1.0622406813703327,
1.1799659193270846,
-2.8420634956560783e-16,
2.124481362740666,
11.97544815067292,
1.83985483,
1.0622406813703327,
5.397741115672919
] |
[
3.67970966,
0,
1.042376910539051e-15,
-1.839854830000001,
3.1867220441109985,
2.2531723284552974e-16,
0,
0,
13.15541407
] |
[
37,
37,
58,
58,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002170269>
|
RbCeO2
|
P6_3/mmc
|
Ce-O-Rb
| 8
|
# generated using pymatgen
data_RbCeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67970966
_cell_length_b 3.67970966
_cell_length_c 13.15541407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCeO2
_chemical_formula_sum 'Rb2 Ce2 O4'
_cell_volume 154.26317271
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1
Rb Rb1 1 0.33333333 0.66666667 0.25000000 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
Ce Ce3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.66666667 0.33333333 0.41030568 1
O O5 1 0.33333333 0.66666667 0.91030568 1
O O6 1 0.66666667 0.33333333 0.08969432 1
O O7 1 0.33333333 0.66666667 0.58969432 1
| 0.077732
| null | null | 0.012965
| 3,739.250244
| 65.66011
|
[
0,
0,
0,
0,
0,
4.66078575,
2.18393554,
2.18393554,
2.469226962685275,
2.18393554,
2.18393554,
6.852344537314725,
2.18393554,
0,
2.07440406489843,
2.18393554,
0,
7.247167435101569,
2.18393554,
2.18393554,
4.66078575,
-1.337274834302573e-16,
2.18393554,
2.07440406489843,
-1.337274834302573e-16,
2.18393554,
7.247167435101569
] |
[
4.36787108,
0,
2.674549668605146e-16,
-2.674549668605146e-16,
4.36787108,
2.674549668605146e-16,
0,
0,
9.3215715
] |
[
37,
37,
58,
58,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002174325>
|
Rb2Ce2O5
|
P4/mmm
|
Ce-O-Rb
| 9
|
# generated using pymatgen
data_Rb2Ce2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36787108
_cell_length_b 4.36787108
_cell_length_c 9.32157150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ce2O5
_chemical_formula_sum 'Rb2 Ce2 O5'
_cell_volume 177.83971693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1
Ce Ce2 1 0.50000000 0.50000000 0.26489385 1
Ce Ce3 1 0.50000000 0.50000000 0.73510615 1
O O4 1 0.50000000 0.00000000 0.22253802 1
O O5 1 0.50000000 0.00000000 0.77746198 1
O O6 1 0.50000000 0.50000000 0.50000000 1
O O7 1 0.00000000 0.50000000 0.22253802 1
O O8 1 0.00000000 0.50000000 0.77746198 1
| 0.074759
| null | null | -0.000088
| 3,641.679622
| 68.164742
|
[
1.9634426552142465,
1.7590146426613764,
8.019086373332591,
3.6533475813386875,
3.9134367561743795,
3.258715302837446,
0.6975073336974619,
1.0256905064059498,
4.810158752900746,
4.919282902855472,
4.646760892429806,
6.467642923269292,
2.662107784279174,
5.157414707483869,
6.050984440159309,
2.9546824522737603,
0.5150366913518871,
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1.1042842895215323,
2.7669225811771163,
3.6642898636070442,
4.512505947031402,
2.9055288176586402,
7.613511812562993,
0,
0,
0
] |
[
4.271832545542181,
0,
1.5164765004308267,
1.344957691010753,
5.672451398835756,
2.986325935739211,
0,
0,
6.77499924
] |
[
37,
37,
58,
58,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003316700>
|
Rb2Ce2O5
|
C2/m
|
Ce-O-Rb
| 9
|
# generated using pymatgen
data_Rb2Ce2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53301823
_cell_length_b 6.55009608
_cell_length_c 6.77499924
_cell_angle_alpha 62.87579546
_cell_angle_beta 70.45542418
_cell_angle_gamma 69.75550887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ce2O5
_chemical_formula_sum 'Rb2 Ce2 O5'
_cell_volume 164.17017242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36199318 0.31009779 0.96591585 1
Rb Rb1 1 0.63800682 0.68990221 0.03408415 1
Ce Ce2 1 0.10635075 0.18081962 0.60647889 1
Ce Ce3 1 0.89364925 0.81918038 0.39352111 1
O O4 1 0.33692029 0.90920386 0.41695557 1
O O5 1 0.66307971 0.09079614 0.58304443 1
O O6 1 0.10492861 0.48778251 0.30236026 1
O O7 1 0.89507139 0.51221749 0.69763974 1
O O8 1 0.00000000 0.00000000 0.00000000 1
| 0.045139
| null | null | 0.000025
| 3,641.679622
| 65.945862
|
[
6.755874259900635e-10,
3.765442604467085,
4.178217259274312,
7.075858818540584e-10,
3.943788123902926,
-0.04988879016408782,
0,
0,
3.8877683,
2.772964730374824,
2.0891147524058034,
5.918888436098796,
2.772964730406822,
2.2674602718416446,
1.6907823866603966,
0,
0,
0,
2.7087704511956003e-10,
1.5097554219304992,
6.242734102525506,
2.8562455708057986e-10,
1.5919522757235154,
1.5968530988865677,
2.77296473,
0,
1.6979511903715024e-16,
2.772964730796785,
4.440950600585214,
4.27214654704814,
2.772964730811533,
4.523147454378231,
-0.37373445659079785
] |
[
5.54592946,
0,
3.3959023807430047e-16,
-2.77296472891759,
6.03290287630873,
-1.9065369540652919,
0,
0,
7.7755366
] |
[
37,
37,
37,
37,
37,
58,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003672669>
|
Rb5CeO5
|
C2/m
|
Ce-O-Rb
| 11
|
# generated using pymatgen
data_Rb5CeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54592946
_cell_length_b 6.90797609
_cell_length_c 7.77553660
_cell_angle_alpha 106.02106036
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.66666234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5CeO5
_chemical_formula_sum 'Rb5 Ce1 O5'
_cell_volume 260.15432192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31207552 0.62415104 0.69039406 1
Rb Rb1 1 0.32685659 0.65371318 0.15387228 1
Rb Rb2 1 1.00000000 1.00000000 0.50000000 1
Rb Rb3 1 0.67314341 0.34628682 0.84612772 1
Rb Rb4 1 0.68792448 0.37584896 0.30960594 1
Ce Ce5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.12512678 0.25025356 0.86422997 1
O O7 1 0.13193916 0.26387832 0.27007099 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.86806084 0.73612168 0.72992901 1
O O10 1 0.87487322 0.74974644 0.13577003 1
| 0.04446
| null | null | 0.00384
| 4,692.845338
| 28.157232
|
[
1.1524817645429866,
0.8225456967206185,
1.9482557965734597,
5.746033953924321,
4.101041463233258,
9.713597474993646,
3.449257859233653,
2.4617935799769386,
5.830926635783553,
0.9815059410207524,
1.6441699441042537,
5.019146102436618,
3.4964282482746083,
0.39379534483926315,
4.059358452515593,
2.8310479054114386,
3.178578655066885,
3.277236916333364,
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3.2794172158496244,
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4.274778704742146,
6.7652370522350305,
3.516130968652607,
1.4272701249935023,
7.649385564223234
] |
[
5.206281508304112,
0,
2.860700455783553,
1.6922342101631942,
4.923587159953878,
2.860700455783553,
0,
0,
5.94045236
] |
[
11,
11,
72,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-643896
|
Na2Hf(HO)6
|
R-3
|
H-Hf-Na-O
| 15
|
# generated using pymatgen
data_Na2Hf(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94045236
_cell_length_b 5.94045236
_cell_length_c 5.94045236
_cell_angle_alpha 61.21248380
_cell_angle_beta 61.21248380
_cell_angle_gamma 61.21248380
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Hf(HO)6
_chemical_formula_sum 'Na2 Hf1 H6 O6'
_cell_volume 152.27506522
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83293772 0.83293772 0.83293772 1
Na Na1 1 0.16706228 0.16706228 0.16706228 1
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1
H H3 1 0.66606259 0.92001861 0.35441812 1
H H4 1 0.92001861 0.35441812 0.66606259 1
H H5 1 0.35441812 0.66606259 0.92001861 1
H H6 1 0.33393741 0.07998139 0.64558188 1
H H7 1 0.07998139 0.64558188 0.33393741 1
H H8 1 0.64558188 0.33393741 0.07998139 1
O O9 1 0.58114011 0.86822444 0.28988420 1
O O10 1 0.86822444 0.28988420 0.58114011 1
O O11 1 0.28988420 0.58114011 0.86822444 1
O O12 1 0.41885989 0.13177556 0.71011580 1
O O13 1 0.13177556 0.71011580 0.41885989 1
O O14 1 0.71011580 0.41885989 0.13177556 1
| 0.021808
| 4.3873
| null | null | 1,669.637565
| 33.904823
|
[
1.7644073071363344,
1.0462581168244165,
2.29304472465224,
3.165929789815958,
1.8773328168013652,
6.387063379361024,
4.567452272495583,
2.708407516778314,
10.481082034069809,
0,
0,
0
] |
[
4.279150467158973,
0,
0.8622217843610241,
2.0527091124729435,
3.7546656336027313,
0.8622217843610241,
0,
0,
11.04968319
] |
[
38,
38,
38,
29
] |
[
1,
1,
1
] |
alex<agm003164124>
|
Sr3Cu
|
R-3m
|
Cu-Sr
| 4
|
# generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36515236
_cell_length_b 4.36515236
_cell_length_c 11.04968319
_cell_angle_alpha 78.60780113
_cell_angle_beta 78.60780113
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Cu
_chemical_formula_sum 'Sr3 Cu1'
_cell_volume 177.53281978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72134453 0.72134453 0.83596642 1
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1
Sr Sr2 1 0.27865547 0.27865547 0.16403358 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
| 0.08881
| null | null | 0.00044
| 2,707.974118
| 16.018631
|
[
-1.58720794210007e-8,
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2.8554081363905484,
1.5707232002834024,
3.675538357956328,
1.3337986579069978,
0,
0,
0,
1.5707231847282022,
2.35708749680338,
4.337208725909886,
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2.748042651900444,
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2.064509680159582,
0.557463763790723,
1.5707232003566152,
3.040620468544242,
3.6317430305068235,
1.5707231849662793,
0.29243380092230303,
4.599695415906331,
-5.549565338503358e-10,
4.812696347781522,
-0.41048862160878513
] |
[
3.14144637,
0,
1.923581120856786e-16,
-1.5707231855886774,
5.105130148703824,
-1.776955465702454,
0,
0,
5.96616226
] |
[
11,
11,
72,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004562860>
|
Na2Hf(HO2)2
|
C2/m
|
H-Hf-Na-O
| 9
|
# generated using pymatgen
data_Na2Hf(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14144637
_cell_length_b 5.62912923
_cell_length_c 5.96616226
_cell_angle_alpha 108.40135422
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.20260952
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Hf(HO2)2
_chemical_formula_sum 'Na2 Hf1 H2 O4'
_cell_volume 95.68228307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14001521 0.28003043 0.56200445 1
Na Na1 1 0.85998479 0.71996957 0.43799555 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.73085479 0.46170958 0.86448304 1
H H4 1 0.26914521 0.53829042 0.13551696 1
O O5 1 0.20219951 0.40439903 0.21388336 1
O O6 1 0.79780049 0.59560097 0.78611664 1
O O7 1 0.52864117 0.05728234 0.78802476 1
O O8 1 0.47135883 0.94271766 0.21197524 1
| 0.088553
| null | null | 0.000041
| 1,799.381974
| 68.641663
|
[
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2.908418,
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1.374524163636,
4.442311836364,
4.442311836364,
4.442311836364,
4.442311836364,
1.3745241636360006,
1.3745241636360002,
1.3745241636360002,
1.3745241636360004
] |
[
5.816836,
0,
3.561784794282547e-16,
-3.561784794282547e-16,
5.816836,
3.561784794282547e-16,
0,
0,
5.816836
] |
[
11,
71,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6533
|
NaLu(Pd3O4)2
|
Pm-3
|
Lu-Na-O-Pd
| 16
|
# generated using pymatgen
data_NaLu(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81683600
_cell_length_b 5.81683600
_cell_length_c 5.81683600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLu(Pd3O4)2
_chemical_formula_sum 'Na1 Lu1 Pd6 O8'
_cell_volume 196.81602594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75137000 0.50000000 0.00000000 1
Pd Pd3 1 0.50000000 0.00000000 0.75137000 1
Pd Pd4 1 0.00000000 0.75137000 0.50000000 1
Pd Pd5 1 0.50000000 0.00000000 0.24863000 1
Pd Pd6 1 0.00000000 0.24863000 0.50000000 1
Pd Pd7 1 0.24863000 0.50000000 0.00000000 1
O O8 1 0.23630100 0.76369900 0.23630100 1
O O9 1 0.76369900 0.23630100 0.23630100 1
O O10 1 0.23630100 0.23630100 0.76369900 1
O O11 1 0.76369900 0.76369900 0.76369900 1
O O12 1 0.76369900 0.23630100 0.76369900 1
O O13 1 0.23630100 0.76369900 0.76369900 1
O O14 1 0.76369900 0.76369900 0.23630100 1
O O15 1 0.23630100 0.23630100 0.23630100 1
| 0
| 0
| null | 0.000003
| 5,936.97937
| 167.483322
|
[
2.9864606650000005,
1.7242338688619787,
4.901775448309087,
0,
0,
0,
-1.109220912528149e-15,
3.448467737723958,
2.422702911690914,
0,
0,
3.66223918,
2.9864606650000005,
1.7242338688619787,
1.207085533159027,
-1.109220912528149e-15,
3.448467737723958,
6.117392826840975,
3.8734930738766123e-16,
1.7982737816086534,
4.9714707896958314,
1.4291098871673957,
4.2735647157816095,
4.971470789695832,
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4.273564715781611,
4.9714707896958314,
4.415570552167397,
0.8991368908043262,
2.3530075703041704,
1.5573507778326026,
0.8991368908043258,
2.3530075703041695,
2.986460664999999,
3.374427824977283,
2.3530075703041704,
4.479690997499999,
2.586350803292968,
7.324478360000001,
1.4932303324999994,
2.586350803292968,
1.028863427901244e-15,
-1.7763568394002505e-15,
5.172701606585936,
7.3244783600000005
] |
[
5.972921330000001,
0,
1.6919909063853154e-15,
-2.9864606650000023,
5.172701606585936,
3.6573594941717264e-16,
0,
0,
7.32447836
] |
[
56,
56,
56,
68,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004673872>
|
Ba3ErNb2O9
|
P-3m1
|
Ba-Er-Nb-O
| 15
|
# generated using pymatgen
data_Ba3ErNb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97292133
_cell_length_b 5.97292133
_cell_length_c 7.32447836
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3ErNb2O9
_chemical_formula_sum 'Ba3 Er1 Nb2 O9'
_cell_volume 226.29810715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.33076798 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666667 0.33333333 0.66923202 1
Er Er3 1 0.00000000 0.00000000 0.50000000 1
Nb Nb4 1 0.33333333 0.66666667 0.83519843 1
Nb Nb5 1 0.66666667 0.33333333 0.16480157 1
O O6 1 0.82617654 0.17382346 0.32125258 1
O O7 1 0.34764692 0.17382346 0.32125258 1
O O8 1 0.82617654 0.65235308 0.32125258 1
O O9 1 0.17382346 0.34764692 0.67874742 1
O O10 1 0.65235308 0.82617654 0.67874742 1
O O11 1 0.17382346 0.82617654 0.67874742 1
O O12 1 0.00000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.00000000 0.00000000 1
O O14 1 0.50000000 0.50000000 0.00000000 1
| 0.01178
| null | null | 0.000002
| 3,490.696885
| 139.672165
|
[
-1.7194621956940528,
2.978195883975819,
-1.2158433780637996,
3.4389243913881047,
7.223573438525644e-16,
-1.2158433788724006,
3.4389243913881042,
5.956391767951638,
-1.2158433788724015,
1.7194621956940515,
2.9781958839758205,
1.215843378063799,
0,
0,
0,
3.4389243913881047,
7.802757463546053e-16,
2.4316867561275988,
1.7194621956940517,
2.9781958839758196,
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5.158386587082157,
2.978195883975819,
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3.6475301349999993,
5.078960226439829,
4.356290921767662e-16,
3.591367215999584,
1.7988885563363815,
1.2902454826441356e-15,
1.272006296255615,
3.438924391388105,
2.978195883975819,
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0.8994442781681905,
1.5578831880190636,
6.023053973321408,
2.539480113219914,
4.398508579932576,
-3.5913672171938105,
-0.8597310978470271,
4.46729382596373,
1.215843378468099,
4.298655489235131,
1.4890979419879098,
1.2158433776594983,
0.8597310978470253,
4.467293825963729,
-1.2158433784681013,
5.978404504608019,
1.5578831880190624,
-1.159680461066211,
2.579193293541079,
1.4890979419879102,
3.6475301345956996,
4.338368669556296,
4.398508579932575,
1.1596804594490082
] |
[
6.87784878277621,
0,
-2.431686757744801,
-3.438924391388106,
5.956391767951638,
-2.4316867561275997,
0,
0,
7.29506027
] |
[
56,
56,
56,
56,
68,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004704303>
|
Ba4ErNb3O12
|
Im-3m
|
Ba-Er-Nb-O
| 20
|
# generated using pymatgen
data_Ba4ErNb3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29506027
_cell_length_b 7.29506027
_cell_length_c 7.29506027
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4ErNb3O12
_chemical_formula_sum 'Ba4 Er1 Nb3 O12'
_cell_volume 298.85791459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.50000000 0.00000000 1
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1
Ba Ba2 1 0.50000000 0.00000000 0.00000000 1
Ba Ba3 1 1.00000000 0.00000000 0.50000000 1
Er Er4 1 0.00000000 0.00000000 0.00000000 1
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.50000000 0.25000000 0.75000000 1
O O9 1 0.00000000 0.26154814 0.26154814 1
O O10 1 0.00000000 0.73845186 0.73845186 1
O O11 1 0.50000000 0.75000000 0.25000000 1
O O12 1 0.73845186 0.00000000 0.73845186 1
O O13 1 0.26154814 0.00000000 0.26154814 1
O O14 1 0.25000000 0.50000000 0.75000000 1
O O15 1 0.75000000 0.50000000 0.25000000 1
O O16 1 0.75000000 0.25000000 0.50000000 1
O O17 1 0.26154814 0.26154814 0.00000000 1
O O18 1 0.25000000 0.75000000 0.50000000 1
O O19 1 0.73845186 0.73845186 0.00000000 1
| 0.024729
| null | null | 0.004371
| 3,647.530488
| 146.607224
|
[
5.414569750252985,
0.820264782748143,
0.27166048592193937,
-0.44430724922942155,
5.458295609661839,
3.8358452309219393,
1.6927020368762018,
3.766586610269237,
0.27166048592194014,
3.2775604641473617,
2.511973782140744,
3.8358452309219393,
2.6614600254795064,
5.386074647965629,
3.1369082814507823,
0.3387785244404296,
2.4520050543366985,
4.534782180393097,
2.308802475544057,
0.8924857444443526,
0.9705974353930974,
4.631483976583134,
3.8265553380732826,
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3.703389383925811,
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5.95721776967967,
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5.513367378619876,
2.5751710084841712,
3.0288487557897175,
3.7291815128604444,
0.32134262273031144,
4.642841706054162,
4.048444167871206,
4.764116813928468,
0.23293895329343944,
1.2624559201023413,
1.2447865044007471,
0.3103820185504417,
0.9218183331523578,
1.5144435784815133,
3.8745667635504413,
3.707806580921222,
5.033773888009234,
3.797123698293438,
3.889341177559731,
2.9609751084785234,
-1.051071898436582,
2.980951648586409,
1.813474646215753,
1.5943928702804626,
1.080921323463833,
3.317585283931458,
5.158577615280462,
1.9893108524371537,
4.465085746194229,
2.5131128465634176
] |
[
6.450748820310286,
0,
-1.5104318865780606,
-1.4804863192867235,
6.278560392409982,
-1.5104318865780604,
0,
0,
7.12836949
] |
[
19,
19,
20,
20,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004945223>
|
KCa(CO3)2
|
C2/c
|
C-Ca-K-O
| 20
|
# generated using pymatgen
data_KCa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62522187
_cell_length_b 6.62522187
_cell_length_c 7.12836949
_cell_angle_alpha 103.17829763
_cell_angle_beta 103.17829763
_cell_angle_gamma 99.53217955
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCa(CO3)2
_chemical_formula_sum 'K2 Ca2 C4 O12'
_cell_volume 288.70905789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86935464 0.13064536 0.75000000 1
K K1 1 0.13064536 0.86935464 0.25000000 1
Ca Ca2 1 0.40008754 0.59991246 0.75000000 1
Ca Ca3 1 0.59991246 0.40008754 0.25000000 1
C C4 1 0.14214815 0.39053619 0.24903042 1
C C5 1 0.60946381 0.85785185 0.25096958 1
C C6 1 0.85785185 0.60946381 0.75096958 1
C C7 1 0.39053619 0.14214815 0.74903042 1
O O8 1 0.41015310 0.94881906 0.71285357 1
O O9 1 0.05118094 0.58984690 0.78714643 1
O O10 1 0.58984690 0.05118094 0.28714643 1
O O11 1 0.94881906 0.41015310 0.21285357 1
O O12 1 0.24120873 0.19825986 0.63666090 1
O O13 1 0.80174014 0.75879127 0.86333910 1
O O14 1 0.75879127 0.80174014 0.36333910 1
O O15 1 0.19825986 0.24120873 0.13666090 1
O O16 1 0.52839904 0.28883606 0.89683280 1
O O17 1 0.71116394 0.47160096 0.60316720 1
O O18 1 0.47160096 0.71116394 0.10316720 1
O O19 1 0.28883606 0.52839904 0.39683280 1
| 0.015241
| null | null | 0.006929
| 2,016.292952
| 36.144474
|
[
0.047816529015253406,
5.6533822866820005,
6.180067382223973,
2.8547286339842457,
2.7219267866820003,
6.187313205931391,
2.9503616920147535,
3.1409842133180006,
2.082353370379334,
5.757273796983745,
0.20952871331800002,
2.0895991940867535,
-1.794998797458952e-16,
2.9314555,
4.11627365,
2.9025451629994996,
0,
0.01855963815536246,
2.9025451629994996,
0,
4.134833288155362,
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2.9314555,
1.794998797458952e-16,
2.474065640947187,
5.752307183985001,
2.199157231589992,
0.428479522052312,
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1.9356760565653712,
3.3310246850518115,
0.11060381601500001,
6.070509344720733,
5.376610803946687,
3.0420593160150005,
6.333990519745354,
4.052365208960447,
1.593586113088,
3.8110066275491046,
4.655270280038051,
4.525041613088001,
0.3609459369169836,
1.7527251170385516,
4.269324886912,
4.458659948761621,
1.1498200459609478,
1.3378693869120002,
7.908720639393741,
1.5699402379438212,
4.108716302978,
7.927913255876126,
1.3326049250556784,
1.177260802978,
4.4394673322792375,
4.235150088055178,
1.7541946970220004,
0.3417533204346,
4.472485400943321,
4.685650197022,
3.830199244031488
] |
[
5.805090325998999,
0,
0.03711927631072492,
-3.589997594917904e-16,
5.862911,
3.589997594917904e-16,
0,
0,
8.2325473
] |
[
38,
38,
38,
38,
67,
67,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6676
|
Sr2HoRuO6
|
P2_1/c
|
Ho-O-Ru-Sr
| 20
|
# generated using pymatgen
data_Sr2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80520900
_cell_length_b 5.86291100
_cell_length_c 8.23254730
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.63364069
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoRuO6
_chemical_formula_sum 'Sr4 Ho2 Ru2 O12'
_cell_volume 280.19250735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00823700 0.96426200 0.75065000 1
Sr Sr1 1 0.49176300 0.46426200 0.74935000 1
Sr Sr2 1 0.50823700 0.53573800 0.25065000 1
Sr Sr3 1 0.99176300 0.03573800 0.24935000 1
Ho Ho4 1 0.00000000 0.50000000 0.50000000 1
Ho Ho5 1 0.50000000 0.00000000 0.00000000 1
Ru Ru6 1 0.50000000 0.00000000 0.50000000 1
Ru Ru7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.42618900 0.98113500 0.26520800 1
O O9 1 0.07381100 0.48113500 0.23479200 1
O O10 1 0.57381100 0.01886500 0.73479200 1
O O11 1 0.92618900 0.51886500 0.76520800 1
O O12 1 0.69807100 0.27180800 0.45977200 1
O O13 1 0.80192900 0.77180800 0.04022800 1
O O14 1 0.30192900 0.72819200 0.54022800 1
O O15 1 0.19807100 0.22819200 0.95977200 1
O O16 1 0.27044200 0.70079800 0.96177700 1
O O17 1 0.22955800 0.20079800 0.53822300 1
O O18 1 0.72955800 0.29920200 0.03822300 1
O O19 1 0.77044200 0.79920200 0.46177700 1
| 0
| 0
| null | 0.021411
| 3,524.632851
| 112.685852
|
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