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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
0.6038065250609894,
5.57907985493901,
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[
6.18288638,
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6.18288638,
3.785926007379383e-16,
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[
64,
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64,
64,
15,
15,
15,
15,
44,
44,
44,
44
] |
[
1,
1,
1
] |
alex<agm002350544>
|
GdPRu
|
P2_13
|
Gd-P-Ru
| 12
|
# generated using pymatgen
data_GdPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18288638
_cell_length_b 6.18288638
_cell_length_c 6.18288638
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPRu
_chemical_formula_sum 'Gd4 P4 Ru4'
_cell_volume 236.35989931
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.09765771 0.90234229 0.40234229 1
Gd Gd1 1 0.90234229 0.40234229 0.09765771 1
Gd Gd2 1 0.59765771 0.59765771 0.59765771 1
Gd Gd3 1 0.40234229 0.09765771 0.90234229 1
P P4 1 0.67776676 0.82223324 0.17776676 1
P P5 1 0.17776676 0.67776676 0.82223324 1
P P6 1 0.82223324 0.17776676 0.67776676 1
P P7 1 0.32223324 0.32223324 0.32223324 1
Ru Ru8 1 0.07071531 0.42928469 0.57071531 1
Ru Ru9 1 0.57071531 0.07071531 0.42928469 1
Ru Ru10 1 0.92928469 0.92928469 0.92928469 1
Ru Ru11 1 0.42928469 0.57071531 0.07071531 1
| 0.076694
| null | null | -0.118145
| 5,026.037119
| 121.917427
|
[
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[
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[
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-675179
|
Ba3Bi2F12
|
P1
|
Ba-Bi-F
| 17
|
# generated using pymatgen
data_Ba3Bi2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40156227
_cell_length_b 4.48224644
_cell_length_c 17.79380880
_cell_angle_alpha 91.23152905
_cell_angle_beta 94.72019730
_cell_angle_gamma 118.61180113
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Bi2F12
_chemical_formula_sum 'Ba3 Bi2 F12'
_cell_volume 306.39292638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10507351 0.01841646 0.00791782 1
Ba Ba1 1 0.86875626 0.41085618 0.21276889 1
Ba Ba2 1 0.63699633 0.81243660 0.41722827 1
Bi Bi3 1 0.44862023 0.29597476 0.61932334 1
Bi Bi4 1 0.41140728 0.72963152 0.82350878 1
F F5 1 0.79646552 0.36759585 0.06280060 1
F F6 1 0.17737039 0.05785468 0.16294037 1
F F7 1 0.56065430 0.76345392 0.26473636 1
F F8 1 0.02082544 0.45050964 0.62287933 1
F F9 1 0.94481384 0.45644601 0.36848929 1
F F10 1 0.32891675 0.15961320 0.47636490 1
F F11 1 0.66616632 0.78003036 0.56360380 1
F F12 1 0.97455131 0.86363264 0.85509246 1
F F13 1 0.66245821 0.70608916 0.70878884 1
F F14 1 0.39052151 0.09055201 0.74175010 1
F F15 1 0.67246954 0.21312311 0.88549958 1
F F16 1 0.40393326 0.64378388 0.95630827 1
| 0.063703
| 5.1102
| null | null | 3,589.385669
| 46.396965
|
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[
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[
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56,
56,
56,
83,
83,
83,
83,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003627158>
|
Ba2BiF
|
P2_1/c
|
Ba-Bi-F
| 16
|
# generated using pymatgen
data_Ba2BiF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25143395
_cell_length_b 8.28168993
_cell_length_c 9.87286291
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.67054816
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2BiF
_chemical_formula_sum 'Ba8 Bi4 F4'
_cell_volume 626.98616441
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.20517575 0.57730324 0.28754498 1
Ba Ba1 1 0.20517575 0.07730324 0.21245502 1
Ba Ba2 1 0.26834095 0.93540024 0.61616030 1
Ba Ba3 1 0.79482425 0.92269676 0.78754498 1
Ba Ba4 1 0.73165905 0.06459976 0.38383970 1
Ba Ba5 1 0.73165905 0.56459976 0.11616030 1
Ba Ba6 1 0.79482425 0.42269676 0.71245502 1
Ba Ba7 1 0.26834095 0.43540024 0.88383970 1
Bi Bi8 1 0.14136061 0.28885904 0.55896870 1
Bi Bi9 1 0.85863939 0.21114096 0.05896870 1
Bi Bi10 1 0.14136061 0.78885904 0.94103130 1
Bi Bi11 1 0.85863939 0.71114096 0.44103130 1
F F12 1 0.61736332 0.58520360 0.86123256 1
F F13 1 0.61736332 0.08520360 0.63876744 1
F F14 1 0.38263668 0.41479640 0.13876744 1
F F15 1 0.38263668 0.91479640 0.36123256 1
| 0.063624
| null | null | 0
| 3,808.116368
| 29.235029
|
[
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3.9346074338601875,
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3.3850493982296963,
1.5961171498001274,
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8.519500789952128
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[
4.622863700205449,
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7.68151625,
4.703572144080439e-16,
0,
0,
12.77063757
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[
56,
56,
56,
56,
56,
56,
83,
83,
83,
83,
9,
9
] |
[
1,
1,
1
] |
alex<agm003417564>
|
Ba3Bi2F
|
Cmcm
|
Ba-Bi-F
| 12
|
# generated using pymatgen
data_Ba3Bi2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70329418
_cell_length_b 7.68151625
_cell_length_c 12.77063757
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.61127914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Bi2F
_chemical_formula_sum 'Ba6 Bi4 F2'
_cell_volume 453.49303596
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58707083 0.48778245 0.17414166 1
Ba Ba1 1 0.41292917 0.51221755 0.82585834 1
Ba Ba2 1 0.58707083 0.01221755 0.17414166 1
Ba Ba3 1 0.41292917 0.98778245 0.82585834 1
Ba Ba4 1 0.21442373 0.75000000 0.42884746 1
Ba Ba5 1 0.78557627 0.25000000 0.57115254 1
Bi Bi6 1 0.82367929 0.75000000 0.64735858 1
Bi Bi7 1 0.17632071 0.25000000 0.35264142 1
Bi Bi8 1 0.00793585 0.75000000 0.01587170 1
Bi Bi9 1 0.99206415 0.25000000 0.98412830 1
F F10 1 0.65473411 0.75000000 0.30946821 1
F F11 1 0.34526589 0.25000000 0.69053179 1
| 0.041218
| null | null | -0.00002
| 4,103.726849
| 25.589397
|
[
0,
0,
0,
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0,
3.059325445,
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3.059325445,
3.059325445,
3.059325445,
3.059325445,
3.7465931137693017e-16,
3.059325445,
3.059325445,
3.0593254450000003
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[
6.11865089,
0,
3.7465931137693017e-16,
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6.11865089,
3.7465931137693017e-16,
0,
0,
6.11865089
] |
[
38,
38,
38,
38,
29
] |
[
1,
1,
1
] |
alex<agm003298295>
|
Sr4Cu
|
Pm-3m
|
Cu-Sr
| 5
|
# generated using pymatgen
data_Sr4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11865089
_cell_length_b 6.11865089
_cell_length_c 6.11865089
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Cu
_chemical_formula_sum 'Sr4 Cu1'
_cell_volume 229.06937091
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
| 0.029757
| null | null | -0.000001
| 2,769.775328
| 16.491943
|
[
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0,
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2.882847754747044,
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1.659356827035789,
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3.3670163084062144
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[
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[
56,
83,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003764458>
|
BaBiF6
|
R-3m
|
Ba-Bi-F
| 8
|
# generated using pymatgen
data_BaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20894785
_cell_length_b 5.20894785
_cell_length_c 5.20894785
_cell_angle_alpha 97.21564259
_cell_angle_beta 97.21564259
_cell_angle_gamma 97.21564259
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiF6
_chemical_formula_sum 'Ba1 Bi1 F6'
_cell_volume 137.66268481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.19808497 0.19808497 0.56370564 1
F F3 1 0.56370564 0.19808497 0.19808497 1
F F4 1 0.80191503 0.80191503 0.43629436 1
F F5 1 0.80191503 0.43629436 0.80191503 1
F F6 1 0.43629436 0.80191503 0.80191503 1
F F7 1 0.19808497 0.56370564 0.19808497 1
| 0.000563
| null | null | 0.000091
| 3,781.725779
| 38.332951
|
[
0,
0,
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[
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3.5607565379673444e-16,
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0,
11.04861561
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[
31,
31,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002178911>
|
GaPS4
|
P222
|
Ga-P-S
| 12
|
# generated using pymatgen
data_GaPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81038702
_cell_length_b 5.81515673
_cell_length_c 11.04861561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPS4
_chemical_formula_sum 'Ga2 P2 S8'
_cell_volume 373.31406246
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.00000000 0.50000000 1
P P2 1 0.00000000 0.50000000 0.00000000 1
P P3 1 0.00000000 0.00000000 0.50000000 1
S S4 1 0.19747997 0.27933564 0.10448330 1
S S5 1 0.19747997 0.72066436 0.89551670 1
S S6 1 0.80252003 0.27933564 0.89551670 1
S S7 1 0.80252003 0.72066436 0.10448330 1
S S8 1 0.77917040 0.80362214 0.60517244 1
S S9 1 0.77917040 0.19637786 0.39482756 1
S S10 1 0.22082960 0.80362214 0.39482756 1
S S11 1 0.22082960 0.19637786 0.60517244 1
| 0.013657
| null | null | -0
| 1,828.729069
| 5.85173
|
[
1.772172924058789,
2.387165847551486,
-2.68315986430724,
0.16438377975252122,
3.5807487713272295,
0.30557456272237116,
1.1494104858190748,
1.9489752974090877,
-0.48761662206883877,
3.309859189243519,
4.057784048034056,
-3.177942562657361,
-0.19168291393197184,
3.1100890416794083,
2.2839098385130217,
2.821104935104535,
0.4318150030833917,
2.6039475930434404
] |
[
4.987751212671324,
0,
-2.6831598663368506,
-1.4434053645537466,
4.774331695102972,
-2.683159862277629,
0,
0,
5.97746885202961
] |
[
31,
15,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002178912>
|
GaPS4
|
I-4
|
Ga-P-S
| 6
|
# generated using pymatgen
data_GaPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66365686
_cell_length_b 5.66365686
_cell_length_c 5.97746885
_cell_angle_alpha 118.27802168
_cell_angle_beta 118.27802168
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPS4
_chemical_formula_sum 'Ga1 P1 S4'
_cell_volume 142.34253409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.50000000 0.50000000 0.00000000 1
P P1 1 0.75000000 0.25000000 0.50000000 1
S S2 1 0.40821950 0.90955488 0.25813616 1
S S3 1 0.84991666 0.34858128 0.25813616 1
S S4 1 0.65141872 0.59178050 0.74186384 1
S S5 1 0.09044512 0.15008334 0.74186384 1
| 0.011486
| null | null | 0
| 1,828.729069
| 10.008831
|
[
4.342696556102698,
0.09042017424006785,
10.601548630925272,
1.5429205380286413,
1.5996369257284162,
3.72954696514067,
2.5279876536465533,
2.563172327255669,
7.638052897944256,
3.4563409872781037,
1.4740410216752682,
5.753653450968595,
1.7920652359545508,
4.047434406220691,
2.7233332600258624,
3.9834899087197244,
1.9079321732436467,
2.698217114846573,
2.087510737501763,
2.0609271426742706,
9.93215752636885,
2.2797038081334544,
0.22859891320530246,
7.958629558627579,
0.21653858593113215,
2.2479287428528965,
7.951750813694657,
1.4073994507224468,
3.501986849969852,
5.7750965049514695
] |
[
4.34916911809892,
0,
0.8194302219833661,
-0.05620164892466168,
4.350459811252756,
0.8562512350164505,
0,
0,
9.81641018
] |
[
56,
56,
59,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-676002
|
Ba2PrF7
|
P1
|
Ba-F-Pr
| 10
|
# generated using pymatgen
data_Ba2PrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42569067
_cell_length_b 4.43427845
_cell_length_c 9.81641018
_cell_angle_alpha 78.86635227
_cell_angle_beta 79.32994306
_cell_angle_gamma 88.66503029
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrF7
_chemical_formula_sum 'Ba2 Pr1 F7'
_cell_volume 185.73517243
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99878035 0.02078405 0.99479558 1
Ba Ba1 1 0.35951362 0.36769376 0.31784658 1
Pr Pr2 1 0.58887113 0.58917274 0.67754241 1
F F3 1 0.79909136 0.33882419 0.48986698 1
F F4 1 0.42407002 0.93034635 0.16087625 1
F F5 1 0.92158698 0.43855874 0.15968408 1
F F6 1 0.48610088 0.47372628 0.92989218 1
F F7 1 0.52484898 0.05254592 0.76235200 1
F F8 1 0.05646563 0.51671061 0.76026235 1
F F9 1 0.33400404 0.80496936 0.49021459 1
| 0.043728
| 6.2167
| null | null | 2,311.548731
| 51.135704
|
[
2.02965251,
2.02965251,
3.3567127500000002,
0,
0,
0,
-1.2428037248764457e-16,
2.02965251,
1.3054879561978951,
-1.2428037248764457e-16,
2.02965251,
5.407937543802105,
2.02965251,
0,
1.3054879561978951,
2.02965251,
0,
5.407937543802105,
0,
0,
3.35671275
] |
[
4.05930502,
0,
2.4856074497528913e-16,
-2.4856074497528913e-16,
4.05930502,
2.4856074497528913e-16,
0,
0,
6.7134255
] |
[
56,
59,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm002148182>
|
BaPrF5
|
P4/mmm
|
Ba-F-Pr
| 7
|
# generated using pymatgen
data_BaPrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05930502
_cell_length_b 4.05930502
_cell_length_c 6.71342550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPrF5
_chemical_formula_sum 'Ba1 Pr1 F5'
_cell_volume 110.62353829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.00000000 0.50000000 0.19445929 1
F F3 1 0.00000000 0.50000000 0.80554071 1
F F4 1 0.50000000 0.00000000 0.19445929 1
F F5 1 0.50000000 0.00000000 0.80554071 1
F F6 1 0.00000000 0.00000000 0.50000000 1
| 0.020961
| null | null | 0
| 2,398.418764
| 58.355999
|
[
1.816992164147087,
3.881026198006216,
0.4110094238936969,
2.1686118753247676,
1.7342586440444085,
3.1664033804577922,
-0.29079814805608084,
4.241907636891273,
3.4143876829508573,
4.310490128317902,
1.1652577996113127,
0.43014810415323057,
0.9489671464664934,
3.179999141364595,
4.105208853705435,
3.3342921096412956,
0.6179912173895594,
1.804716489011653,
0.4558541844707031,
5.330485698047757,
2.238304054856565,
3.260563285834767,
1.9282820725144483,
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5.059773987608604,
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0.7732738111017492,
2.1515132570824904,
1.5481172067631843,
3.230408641987149,
3.3533962261744428,
2.170963285835443
] |
[
4.905333253144037,
0,
-0.6259764987840694,
-0.8970159009545884,
5.476611720962485,
-1.323949576066576,
0,
0,
5.70532698
] |
[
20,
40,
32,
32,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002175473>
|
CaZrGe2O7
|
C2
|
Ca-Ge-O-Zr
| 11
|
# generated using pymatgen
data_CaZrGe2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94511283
_cell_length_b 5.70532698
_cell_length_c 5.70532698
_cell_angle_alpha 103.41808765
_cell_angle_beta 97.27228964
_cell_angle_gamma 97.27228964
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZrGe2O7
_chemical_formula_sum 'Ca1 Zr1 Ge2 O7'
_cell_volume 153.27135920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.70865462 0.29134538 1
Zr Zr1 1 0.50000000 0.31666635 0.68333365 1
Ge Ge2 1 0.08235632 0.77454964 0.78723016 1
Ge Ge3 1 0.91764368 0.21276984 0.22545036 1
O O4 1 0.29963717 0.58065083 0.88715811 1
O O5 1 0.70036283 0.11284189 0.41934917 1
O O6 1 0.27091657 0.97331817 0.64790601 1
O O7 1 0.72908343 0.35209399 0.02668183 1
O O8 1 0.00000000 0.92388766 0.07611234 1
O O9 1 0.22947897 0.39285481 0.38768779 1
O O10 1 0.77052103 0.61231221 0.60714519 1
| 0.007931
| null | null | 0.000052
| 1,619.570907
| 81.225174
|
[
3.2832209170858646,
1.158864644078786,
0.35687630496698974,
0.18921281023375203,
3.4765939322363577,
0.3568763056568174,
0,
0,
0,
1.7362168636598083,
2.317729288157572,
-2.5609445850330097,
3.073058633415106,
0.9008225715110509,
3.568757657290727,
0.5189000840316467,
1.4330891025364372,
-1.2894125499836455,
2.9535336432879697,
3.2023694737787065,
2.0031651606074536,
0.3993750939045103,
3.734636004804093,
-2.8550050466669195,
2.5099063500101644,
3.350551178087773,
-1.1016805700988102,
0.9625273773094516,
1.284907398227371,
1.8154331807226178
] |
[
4.830224970511921,
0,
-2.5609445857228366,
-1.3577912431923043,
4.635458576315144,
-2.5609445843431824,
0,
0,
5.835641780689826
] |
[
38,
38,
29,
52,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6252
|
Sr2CuTeO6
|
I4/m
|
Cu-O-Sr-Te
| 10
|
# generated using pymatgen
data_Sr2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46713000
_cell_length_b 5.46713000
_cell_length_c 5.83564178
_cell_angle_alpha 117.93215835
_cell_angle_beta 117.93215835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuTeO6
_chemical_formula_sum 'Sr2 Cu1 Te1 O6'
_cell_volume 130.66181554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Te Te3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.19433300 0.30915800 0.00000000 1
O O5 1 0.30915800 0.80566700 1.00000000 1
O O6 1 0.69084200 0.19433300 0.00000000 1
O O7 1 0.80566700 0.69084200 0.00000000 1
O O8 1 0.72280900 0.72280900 0.44561800 1
O O9 1 0.27719100 0.27719100 0.55438200 1
| 0.033103
| 0.2198
| null | -0.007663
| 2,799.14893
| 104.801521
|
[
2.774923605049744,
3.5134998104499293,
-0.8882341166703269,
0.7906496092416272,
1.1576315954034615,
1.7083661514493433,
2.4389707065958035,
4.979044576370874e-17,
-1.251350888847173,
-0.6561840994501178,
2.3355657029266954,
-1.2789488631499613,
3.1263688821796656,
1.3439018820728503,
0.8501493872183608,
2.8464010430996574,
3.7251344807870446,
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0.06043539748159814,
3.2906483989792523,
3.026440008197328,
3.505137816809774,
1.380483006874138,
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0.7191721711917142,
0.9459969250663458,
4.310364212635737,
0.43920433211170595,
3.3272295237805407,
-0.03001735243934366
] |
[
4.877941413191607,
0,
-2.502701777694346,
-1.3123681989002356,
4.671131405853391,
-2.5578977262999225,
0,
0,
5.8807315387732855
] |
[
38,
38,
29,
52,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004934460>
|
Sr2CuTeO6
|
C2/m
|
Cu-O-Sr-Te
| 10
|
# generated using pymatgen
data_Sr2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48250204
_cell_length_b 5.48494482
_cell_length_c 5.88073154
_cell_angle_alpha 117.79755251
_cell_angle_beta 117.16077897
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuTeO6
_chemical_formula_sum 'Sr2 Cu1 Te1 O6'
_cell_volume 133.99543990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22876241 0.24782681 0.49565362 1
Sr Sr1 1 0.77123759 0.75217319 0.50434638 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Te Te3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.28167606 0.71229628 0.42459256 1
O O5 1 0.20191977 0.70446496 0.90698483 1
O O6 1 0.79808023 0.79748013 0.09301517 1
O O7 1 0.20191977 0.20251987 0.90698483 1
O O8 1 0.79808023 0.29553504 0.09301517 1
O O9 1 0.71832394 0.28770372 0.57540744 1
| 0.037678
| null | null | -0.007457
| 2,799.14893
| 98.309227
|
[
2.9943805616856802,
1.7167058699641926,
4.4913200335288455,
0.2740559313661867,
3.440681231769892,
0.7525236585288458,
0.15992100506769186,
3.51301296698526,
4.4913200335288455,
3.108515487984175,
1.644374134748824,
0.7525236585288458,
0,
0,
3.738796375,
0,
0,
0,
5.133001085350535,
0.3613789909743148,
4.4913200335288455,
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4.79600811075977,
0.7525236585288456,
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3.761123153180966,
5.917604750908813,
4.409008028380671,
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3.0650353161488777,
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2.1788083759088126,
0.661444532309614,
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3.5474937400751516,
2.6069919607422527,
3.332403900949954,
1.696349951982539,
1.900500243521964,
3.7801351386973145,
5.435146326982539,
1.367936249529902,
1.3772519630367697,
-0.1913026349248478
] |
[
5.703234391351941,
0,
-1.116874528971155,
-2.4347978983000744,
5.157387101734084,
-1.116874528971155,
0,
0,
7.47759275
] |
[
38,
38,
29,
29,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005064730>
|
SrCuTeO5
|
C2/c
|
Cu-O-Sr-Te
| 16
|
# generated using pymatgen
data_SrCuTeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81156530
_cell_length_b 5.81156530
_cell_length_c 7.47759275
_cell_angle_alpha 101.08011338
_cell_angle_beta 101.08011338
_cell_angle_gamma 111.97574482
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuTeO5
_chemical_formula_sum 'Sr2 Cu2 Te2 O10'
_cell_volume 219.94432406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66713651 0.33286349 0.25000000 1
Sr Sr1 1 0.33286349 0.66713651 0.75000000 1
Cu Cu2 1 0.31883861 0.68116139 0.25000000 1
Cu Cu3 1 0.68116139 0.31883861 0.75000000 1
Te Te4 1 0.00000000 0.00000000 0.50000000 1
Te Te5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.92992983 0.07007017 0.25000000 1
O O7 1 0.07007017 0.92992983 0.75000000 1
O O8 1 0.27073088 0.88865066 0.08306452 1
O O9 1 0.72926912 0.11134934 0.91693548 1
O O10 1 0.11134934 0.72926912 0.41693548 1
O O11 1 0.88865066 0.27073088 0.58306452 1
O O12 1 0.64614190 0.73295548 0.43284367 1
O O13 1 0.35385810 0.26704452 0.56715633 1
O O14 1 0.26704452 0.35385810 0.06715633 1
O O15 1 0.73295548 0.64614190 0.93284367 1
| 0.077102
| null | null | 0.009035
| 2,852.628337
| 93.585136
|
[
2.583985165,
1.4918645305947493,
5.458465490000001,
-1.1534466097066582e-15,
2.983729061189499,
2.729232745000001,
0,
0,
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3.837197528625692,
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4.26410581670332,
1.6212679613743115,
1.6071977131057267,
3.2067236470694858,
1.6212679613743115
] |
[
5.16797033,
0,
1.4639668463252833e-15,
-2.583985165000002,
4.475593591784248,
3.1644691613614953e-16,
0,
0,
5.45846549
] |
[
38,
29,
52,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005093355>
|
SrCuTeO6
|
P312
|
Cu-O-Sr-Te
| 9
|
# generated using pymatgen
data_SrCuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16797033
_cell_length_b 5.16797033
_cell_length_c 5.45846549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCuTeO6
_chemical_formula_sum 'Sr1 Cu1 Te1 O6'
_cell_volume 126.25285964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1
Te Te2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.95274643 0.28350875 0.70298100 1
O O4 1 0.33076232 0.28350875 0.29701900 1
O O5 1 0.95274643 0.66923768 0.29701900 1
O O6 1 0.71649125 0.04725357 0.29701900 1
O O7 1 0.71649125 0.66923768 0.70298100 1
O O8 1 0.33076232 0.04725357 0.70298100 1
| 0.013399
| null | null | -0.007839
| 2,752.189654
| 64.14035
|
[
3.5183473566940564,
4.9657042795454185,
2.387865095637108,
4.499585796398385,
5.920173407879547,
6.395851842527539,
2.3043621185073686,
2.3185363520352937,
6.779259339467596,
1.3231236788030396,
1.3640672237011666,
2.7712725925771657,
0,
0,
0
] |
[
3.8818063179712587,
0,
1.0731115167309075,
1.9409031572301665,
7.2842406315807136,
0.5365557573242814,
0,
0,
7.5574571610495145
] |
[
38,
38,
38,
38,
29
] |
[
1,
1,
1
] |
alex<agm003193521>
|
Sr4Cu
|
I4/m
|
Cu-Sr
| 5
|
# generated using pymatgen
data_Sr4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02740470
_cell_length_b 7.55745716
_cell_length_c 7.55745716
_cell_angle_alpha 85.92875422
_cell_angle_beta 74.54672945
_cell_angle_gamma 74.54672945
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Cu
_chemical_formula_sum 'Sr4 Cu1'
_cell_volume 213.69474391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24722118 0.31829486 0.18726279 1
Sr Sr1 1 0.56551604 0.18726279 0.68170514 1
Sr Sr2 1 0.75277882 0.68170514 0.81273721 1
Sr Sr3 1 0.43448396 0.81273721 0.31829486 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
| 0.082613
| null | null | 0.000358
| 2,769.775328
| 16.868458
|
[
0,
0,
0,
2.8807696135691496,
0.9736586105582349,
4.022040041486574,
0.8454258370639612,
2.9209758316747045,
4.022040040769925,
2.288491862675053,
2.3919408403012423,
1.2043299510885175,
1.437703587958058,
1.5026936019316979,
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0.4042801525489805,
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2.3515973736654505,
1.4304229417726273,
1.8630977253165555,
1.9473172211164698,
8.863525720769925
] |
[
3.8984415018217438,
0,
-0.8194456377967784,
-0.17224605118863262,
3.8946344422329395,
-0.8194456392300747,
0,
0,
9.682971359283352
] |
[
38,
3,
3,
73,
73,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6259
|
SrLi2Ta2O7
|
I4/mmm
|
Li-O-Sr-Ta
| 12
|
# generated using pymatgen
data_SrLi2Ta2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98363368
_cell_length_b 3.98363368
_cell_length_c 9.68297136
_cell_angle_alpha 101.87065862
_cell_angle_beta 101.87065862
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLi2Ta2O7
_chemical_formula_sum 'Sr1 Li2 Ta2 O7'
_cell_volume 147.01659838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Li Li2 1 0.75000000 0.25000000 0.50000000 1
Ta Ta3 1 0.61416312 0.61416312 0.22832625 1
Ta Ta4 1 0.38583688 0.38583688 0.77167375 1
O O5 1 0.10380439 0.60380439 0.20760878 1
O O6 1 0.28349299 0.28349299 0.56698598 1
O O7 1 0.39619561 0.89619561 0.79239122 1
O O8 1 0.89619561 0.39619561 0.79239122 1
O O9 1 0.71650701 0.71650701 0.43301402 1
O O10 1 0.60380439 0.10380439 0.20760878 1
O O11 1 0.50000000 0.50000000 0.00000000 1
| 0
| 2.2063
| null | null | 3,674.462307
| 116.139389
|
[
0,
0,
0,
4.73191095697653,
2.7319700641861044,
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1.5773036523255097,
2.7319700641861044,
4.461288433086083,
3.1546073046510203,
3.364060465944163e-16,
2.230644216172168,
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2.65865294852516,
0.45565681709090905,
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1.608358149147273,
4.521151607640183
] |
[
6.309214609302041,
0,
-2.2306442176556653,
-3.1546073046510212,
5.463940128372209,
-2.230644216172168,
0,
0,
6.69193265
] |
[
38,
3,
3,
3,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004709620>
|
SrLi3Ta4O12
|
Im-3
|
Li-O-Sr-Ta
| 20
|
# generated using pymatgen
data_SrLi3Ta4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69193265
_cell_length_b 6.69193265
_cell_length_c 6.69193265
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLi3Ta4O12
_chemical_formula_sum 'Sr1 Li3 Ta4 O12'
_cell_volume 230.69213822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.50000000 0.50000000 1.00000000 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.00000000 0.50000000 0.50000000 1
Ta Ta4 1 0.50000000 0.00000000 0.00000000 1
Ta Ta5 1 1.00000000 0.50000000 1.00000000 1
Ta Ta6 1 1.00000000 0.00000000 0.50000000 1
Ta Ta7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.19222297 0.89786430 0.70564133 1
O O9 1 0.80777703 0.10213570 0.29435867 1
O O10 1 0.19222297 0.48658164 0.29435867 1
O O11 1 0.70564133 0.80777703 0.51341836 1
O O12 1 0.51341836 0.70564133 0.80777703 1
O O13 1 0.89786430 0.70564133 0.19222297 1
O O14 1 0.29435867 0.80777703 0.10213570 1
O O15 1 0.48658164 0.29435867 0.19222297 1
O O16 1 0.80777703 0.51341836 0.70564133 1
O O17 1 0.29435867 0.19222297 0.48658164 1
O O18 1 0.10213570 0.29435867 0.80777703 1
O O19 1 0.70564133 0.19222297 0.89786430 1
| 0.028561
| null | null | 0
| 3,827.775553
| 138.929398
|
[
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3.315150737471064,
4.6440233149428025e-17,
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2.871004755388201,
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5.742009510776402,
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[
6.630301474942128,
0,
-2.3441655677059967,
-3.3151507374710647,
5.742009510776402,
-2.344165566147002,
0,
0,
7.0324967
] |
[
38,
38,
38,
38,
3,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004703835>
|
Sr4LiTa3O12
|
Im-3m
|
Li-O-Sr-Ta
| 20
|
# generated using pymatgen
data_Sr4LiTa3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03249670
_cell_length_b 7.03249670
_cell_length_c 7.03249670
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4LiTa3O12
_chemical_formula_sum 'Sr4 Li1 Ta3 O12'
_cell_volume 267.73596919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.00000000 1.00000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.50000000 1
Sr Sr3 1 0.00000000 0.50000000 0.00000000 1
Li Li4 1 0.00000000 0.00000000 0.00000000 1
Ta Ta5 1 0.50000000 0.50000000 1.00000000 1
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1
Ta Ta7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.25000000 0.75000000 0.50000000 1
O O9 1 0.73725423 0.73725423 1.00000000 1
O O10 1 0.26274577 0.26274577 1.00000000 1
O O11 1 0.75000000 0.25000000 0.50000000 1
O O12 1 0.73725423 0.00000000 0.73725423 1
O O13 1 0.26274577 0.00000000 0.26274577 1
O O14 1 0.75000000 0.50000000 0.25000000 1
O O15 1 0.25000000 0.50000000 0.75000000 1
O O16 1 0.50000000 0.25000000 0.75000000 1
O O17 1 0.00000000 0.26274577 0.26274577 1
O O18 1 0.50000000 0.75000000 0.25000000 1
O O19 1 0.00000000 0.73725423 0.73725423 1
| 0.045093
| null | null | 0.000053
| 3,462.771626
| 141.342682
|
[
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1.9560913109015559,
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4.106655428175401,
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0.8793270768245995,
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2.03615512,
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5.307170111098728,
2.4929912525000004,
-2.417445010460158e-16,
3.947987308901272,
7.4789737575
] |
[
4.07231024,
0,
2.493570850275495e-16,
-5.667149455003938e-16,
9.25515742,
5.667149455003938e-16,
0,
0,
9.97196501
] |
[
29,
29,
29,
29,
80,
80,
80,
80,
16,
16,
16,
16,
17,
17,
17,
17
] |
[
1,
1,
1
] |
mp-672253
|
CuHgSCl
|
Pmma
|
Cl-Cu-Hg-S
| 16
|
# generated using pymatgen
data_CuHgSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07231024
_cell_length_b 9.25515742
_cell_length_c 9.97196501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHgSCl
_chemical_formula_sum 'Cu4 Hg4 S4 Cl4'
_cell_volume 375.84208766
_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
Cu Cu0 1 0.00000000 0.21135149 0.91182008 1
Cu Cu1 1 0.00000000 0.78864851 0.41182008 1
Cu Cu2 1 0.00000000 0.78864851 0.08817992 1
Cu Cu3 1 0.00000000 0.21135149 0.58817992 1
Hg Hg4 1 0.50000000 0.21150896 0.25000000 1
Hg Hg5 1 0.50000000 0.50000000 0.50000000 1
Hg Hg6 1 0.50000000 0.78849104 0.75000000 1
Hg Hg7 1 0.50000000 0.50000000 0.00000000 1
S S8 1 0.50000000 0.76075316 0.99274755 1
S S9 1 0.50000000 0.76075316 0.50725245 1
S S10 1 0.50000000 0.23924684 0.00725245 1
S S11 1 0.50000000 0.23924684 0.49274755 1
Cl Cl12 1 0.00000000 0.02844225 0.75000000 1
Cl Cl13 1 0.00000000 0.97155775 0.25000000 1
Cl Cl14 1 0.00000000 0.57342840 0.25000000 1
Cl Cl15 1 0.00000000 0.42657160 0.75000000 1
| 0.019588
| 0.2963
| null | null | 2,419.366267
| 19.72226
|
[
1.6107557522347338,
1.8246738878185347,
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0.5281672935701657,
1.3237561496924581,
2.7552646249914594,
3.1211804820669036,
1.9540985369335353,
2.644256577449257,
0.9123369439092673,
1.638927343861286,
0.5772549270202104,
2.737010831727802,
1.638927342764707,
0,
0,
0
] |
[
3.67775740266378,
0,
-1.2953616200421354,
-0.4562458981943125,
3.64934777563707,
-1.2953616222352926,
0,
0,
5.868577928903421
] |
[
57,
5,
5,
45,
45,
6
] |
[
1,
1,
1
] |
mp-6794
|
LaB2Rh2C
|
I4/mmm
|
B-C-La-Rh
| 6
|
# generated using pymatgen
data_LaB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89921290
_cell_length_b 3.89921290
_cell_length_c 5.86857793
_cell_angle_alpha 109.40303245
_cell_angle_beta 109.40303245
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB2Rh2C
_chemical_formula_sum 'La1 B2 Rh2 C1'
_cell_volume 78.76462451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1
B B1 1 0.14472923 0.14472923 0.28945846 1
B B2 1 0.85527077 0.85527077 0.71054154 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
C C5 1 0.00000000 0.00000000 0.00000000 1
| 0
| 0
| null | null | 5,620.058072
| 164.403793
|
[
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[
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6.364858421024367,
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0,
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[
56,
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6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004707878>
|
BaCa3(CO3)4
|
R32
|
Ba-C-Ca-O
| 20
|
# generated using pymatgen
data_BaCa3(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69028095
_cell_length_b 6.69028095
_cell_length_c 6.69028095
_cell_angle_alpha 101.26857581
_cell_angle_beta 101.26857581
_cell_angle_gamma 101.26857581
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa3(CO3)4
_chemical_formula_sum 'Ba1 Ca3 C4 O12'
_cell_volume 279.39804834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.53791666 0.46208334 1
Ca Ca2 1 0.53791666 0.46208334 1.00000000 1
Ca Ca3 1 0.46208334 0.00000000 0.53791666 1
C C4 1 0.50000000 0.96080058 0.03919942 1
C C5 1 0.96080058 0.03919942 0.50000000 1
C C6 1 0.03919942 0.50000000 0.96080058 1
C C7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.62592426 0.50000000 0.37407574 1
O O9 1 0.08742749 0.91257251 0.50000000 1
O O10 1 0.50000000 0.08742749 0.91257251 1
O O11 1 0.91257251 0.50000000 0.08742749 1
O O12 1 0.18028058 0.39291285 0.97915774 1
O O13 1 0.97915774 0.18028058 0.39291285 1
O O14 1 0.39291285 0.97915774 0.18028058 1
O O15 1 0.02084226 0.60708715 0.81971942 1
O O16 1 0.81971942 0.02084226 0.60708715 1
O O17 1 0.60708715 0.81971942 0.02084226 1
O O18 1 0.37407574 0.62592426 0.50000000 1
O O19 1 0.50000000 0.37407574 0.62592426 1
| 0.014356
| null | null | 0
| 1,238.394515
| 61.36311
|
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[
11,
57,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004876766>
|
NaLa(RuO4)2
|
I-4
|
La-Na-O-Ru
| 12
|
# generated using pymatgen
data_NaLa(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37079430
_cell_length_b 5.37079430
_cell_length_c 7.04896855
_cell_angle_alpha 112.39335417
_cell_angle_beta 112.39335417
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLa(RuO4)2
_chemical_formula_sum 'Na1 La1 Ru2 O8'
_cell_volume 171.29728198
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.25000000 0.75000000 0.50000000 1
Ru Ru2 1 0.50000000 0.50000000 1.00000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.34217415 0.72273704 0.16843820 1
O O5 1 0.82626405 0.44570116 0.16843820 1
O O6 1 0.97595418 0.57490157 0.66002174 1
O O7 1 0.68406756 0.08512017 0.66002174 1
O O8 1 0.91487983 0.02404582 0.33997826 1
O O9 1 0.42509843 0.31593244 0.33997826 1
O O10 1 0.27726296 0.17373595 0.83156180 1
O O11 1 0.55429884 0.65782585 0.83156180 1
| 0.037816
| null | null | 0.023444
| 4,315.219694
| 69.99984
|
[
1.9854860849999998,
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[
3.97097217,
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2.4315191787468597e-16,
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15.62723652
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[
26,
26,
26,
82,
82,
82,
82,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-630866
|
Fe3Pb4ClO8
|
P4/mmm
|
Cl-Fe-O-Pb
| 16
|
# generated using pymatgen
data_Fe3Pb4ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97097217
_cell_length_b 3.97097217
_cell_length_c 15.62723652
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Pb4ClO8
_chemical_formula_sum 'Fe3 Pb4 Cl1 O8'
_cell_volume 246.41995394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.75551138 1
Fe Fe1 1 0.50000000 0.50000000 0.24448862 1
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.61529839 1
Pb Pb4 1 0.00000000 0.00000000 0.12111587 1
Pb Pb5 1 0.00000000 0.00000000 0.38470161 1
Pb Pb6 1 0.00000000 0.00000000 0.87888413 1
Cl Cl7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.50000000 0.00000000 0.50000000 1
O O9 1 0.50000000 0.50000000 0.63442778 1
O O10 1 0.00000000 0.50000000 0.78867384 1
O O11 1 0.50000000 0.50000000 0.36557222 1
O O12 1 0.50000000 0.00000000 0.21132616 1
O O13 1 0.00000000 0.50000000 0.50000000 1
O O14 1 0.00000000 0.50000000 0.21132616 1
O O15 1 0.50000000 0.00000000 0.78867384 1
| 0.087277
| 1.1205
| null | null | 1,589.578207
| 73.165703
|
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[
5.160391479823589,
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[
56,
56,
67,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6609
|
Ba2HoRuO6
|
Fm-3m
|
Ba-Ho-O-Ru
| 10
|
# generated using pymatgen
data_Ba2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95870682
_cell_length_b 5.95870682
_cell_length_c 5.95870682
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HoRuO6
_chemical_formula_sum 'Ba2 Ho1 Ru1 O6'
_cell_volume 149.60325946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76422200 0.23577800 0.23577800 1
O O5 1 0.23577800 0.76422200 0.23577800 1
O O6 1 0.76422200 0.23577800 0.76422200 1
O O7 1 0.76422200 0.76422200 0.23577800 1
O O8 1 0.23577800 0.76422200 0.76422200 1
O O9 1 0.23577800 0.23577800 0.76422200 1
| 0
| 0.076
| null | 0.020053
| 3,140.727449
| 117.681908
|
[
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[
5.586390410000001,
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0,
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[
56,
67,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005093045>
|
BaHoRuO6
|
P312
|
Ba-Ho-O-Ru
| 9
|
# generated using pymatgen
data_BaHoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58639041
_cell_length_b 5.58639041
_cell_length_c 5.66194690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHoRuO6
_chemical_formula_sum 'Ba1 Ho1 Ru1 O6'
_cell_volume 153.02380260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1
Ru Ru2 1 0.33333333 0.66666667 0.50000000 1
O O3 1 0.31104002 0.93567585 0.69469098 1
O O4 1 0.62463582 0.93567585 0.30530902 1
O O5 1 0.31104002 0.37536418 0.30530902 1
O O6 1 0.06432415 0.68895998 0.30530902 1
O O7 1 0.06432415 0.37536418 0.69469098 1
O O8 1 0.62463582 0.68895998 0.69469098 1
| 0.068266
| null | null | 0.006535
| 3,371.949348
| 87.617043
|
[
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1.5235609593614143,
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0,
0,
1.0084317395668603,
0.6105342506613052,
4.5356390824187125,
5.0839636181477745,
3.077981182274554,
5.98272683685006
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[
4.162765572122663,
0,
1.1240214996343856,
1.9296297855919715,
3.688515432935859,
1.1240214996343856,
0,
0,
8.27032292
] |
[
38,
38,
29,
29,
29
] |
[
1,
1,
1
] |
alex<agm003193522>
|
Sr2Cu3
|
R-3m
|
Cu-Sr
| 5
|
# generated using pymatgen
data_Sr2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31184897
_cell_length_b 4.31184897
_cell_length_c 8.27032292
_cell_angle_alpha 74.88946536
_cell_angle_beta 74.88946536
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Cu3
_chemical_formula_sum 'Sr2 Cu3'
_cell_volume 126.98605332
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41305533 0.41305533 0.76083401 1
Sr Sr1 1 0.58694467 0.58694467 0.23916599 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.83447697 0.83447697 0.49656909 1
Cu Cu4 1 0.16552303 0.16552303 0.50343091 1
| 0.096629
| null | null | 0.000106
| 2,218.4362
| 53.645252
|
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[
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] |
[
55,
55,
3,
31,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004497291>
|
Cs2LiGa3F12
|
R-3m
|
Cs-F-Ga-Li
| 18
|
# generated using pymatgen
data_Cs2LiGa3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30601906
_cell_length_b 7.30601906
_cell_length_c 7.30601906
_cell_angle_alpha 60.92228069
_cell_angle_beta 60.92228069
_cell_angle_gamma 60.92228069
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiGa3F12
_chemical_formula_sum 'Cs2 Li1 Ga3 F12'
_cell_volume 281.48920944
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37045221 0.37045221 0.37045221 1
Cs Cs1 1 0.62954779 0.62954779 0.62954779 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.00000000 1.00000000 0.50000000 1
Ga Ga4 1 0.00000000 0.50000000 1.00000000 1
Ga Ga5 1 0.50000000 1.00000000 1.00000000 1
F F6 1 0.07013875 0.68480971 0.68480971 1
F F7 1 0.66425047 0.07018340 0.07018340 1
F F8 1 0.07018340 0.07018340 0.66425047 1
F F9 1 0.68480971 0.68480971 0.07013875 1
F F10 1 0.07018340 0.66425047 0.07018340 1
F F11 1 0.68480971 0.07013875 0.68480971 1
F F12 1 0.92986125 0.31519029 0.31519029 1
F F13 1 0.33574953 0.92981660 0.92981660 1
F F14 1 0.92981660 0.92981660 0.33574953 1
F F15 1 0.31519029 0.31519029 0.92986125 1
F F16 1 0.92981660 0.33574953 0.92981660 1
F F17 1 0.31519029 0.92986125 0.31519029 1
| 0
| null | null | 0.000043
| 3,329.207184
| 20.158695
|
[
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[
6.02751997,
0,
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5.219985415838016,
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[
56,
56,
56,
68,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004673940>
|
Ba3ErSb2O9
|
P-3m1
|
Ba-Er-O-Sb
| 15
|
# generated using pymatgen
data_Ba3ErSb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02751997
_cell_length_b 6.02751997
_cell_length_c 7.36870088
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3ErSb2O9
_chemical_formula_sum 'Ba3 Er1 Sb2 O9'
_cell_volume 231.84560919
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32855397 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666667 0.33333333 0.67144603 1
Er Er3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.33333333 0.66666667 0.83077534 1
Sb Sb5 1 0.66666667 0.33333333 0.16922466 1
O O6 1 0.82649386 0.17350614 0.32556965 1
O O7 1 0.34701228 0.17350614 0.32556965 1
O O8 1 0.82649386 0.65298772 0.32556965 1
O O9 1 0.17350614 0.34701228 0.67443035 1
O O10 1 0.65298772 0.82649386 0.67443035 1
O O11 1 0.17350614 0.82649386 0.67443035 1
O O12 1 1.00000000 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
| 0.047584
| null | null | -0.000122
| 2,447.388924
| 118.126709
|
[
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[
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[
20,
20,
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] |
mp-6873
|
CaAlSiO4F
|
C2/c
|
Al-Ca-F-O-Si
| 16
|
# generated using pymatgen
data_CaAlSiO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39074854
_cell_length_b 5.39074854
_cell_length_c 7.03941995
_cell_angle_alpha 104.90505977
_cell_angle_beta 104.90505977
_cell_angle_gamma 105.48565043
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlSiO4F
_chemical_formula_sum 'Ca2 Al2 Si2 O8 F2'
_cell_volume 178.46154050
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.83563300 0.16436700 0.75000000 1
Ca Ca1 1 0.16436700 0.83563300 0.25000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Si Si4 1 0.18546300 0.81453700 0.75000000 1
Si Si5 1 0.81453700 0.18546300 0.25000000 1
O O6 1 0.39120700 0.80248000 0.61120200 1
O O7 1 0.19752000 0.60879300 0.88879800 1
O O8 1 0.60879300 0.19752000 0.38879800 1
O O9 1 0.80248000 0.39120700 0.11120200 1
O O10 1 0.86827100 0.73924400 0.59499300 1
O O11 1 0.13172900 0.26075600 0.40500700 1
O O12 1 0.26075600 0.13172900 0.90500700 1
O O13 1 0.73924400 0.86827100 0.09499300 1
F F14 1 0.56777800 0.43222200 0.75000000 1
F F15 1 0.43222200 0.56777800 0.25000000 1
| 0.029376
| 4.9805
| null | null | 986.187358
| 115.565018
|
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[
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[
65,
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65,
70,
70,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-673682
|
Tb2YbS4
|
I-42d
|
S-Tb-Yb
| 14
|
# generated using pymatgen
data_Tb2YbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23858603
_cell_length_b 7.23858603
_cell_length_c 7.23858603
_cell_angle_alpha 109.57134293
_cell_angle_beta 109.42118269
_cell_angle_gamma 109.42118269
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2YbS4
_chemical_formula_sum 'Tb4 Yb2 S8'
_cell_volume 291.97007141
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.37776100 0.62500000 0.50276100 1
Tb Tb1 1 0.12223900 0.49723900 0.87500000 1
Tb Tb2 1 0.62223900 0.12500000 0.24723900 1
Tb Tb3 1 0.87776100 0.75276100 0.37500000 1
Yb Yb4 1 0.50000000 0.25000000 0.75000000 1
Yb Yb5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.60424200 0.73366600 0.98296700 1
S S7 1 0.10424200 0.23296700 0.48366600 1
S S8 1 0.74930100 0.51633400 0.62057600 1
S S9 1 0.89575800 0.37942400 0.12872500 1
S S10 1 0.24930100 0.87057600 0.26633400 1
S S11 1 0.39575800 0.37872500 0.12942400 1
S S12 1 0.75069900 0.01703300 0.62127500 1
S S13 1 0.25069900 0.87127500 0.76703300 1
| 0.006939
| 2.1164
| null | 0.000001
| 2,664.975054
| 44.671642
|
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[
6.643855101963397,
0,
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7.131063,
4.366516738734061e-16,
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0,
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[
63,
63,
63,
63,
32,
32,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-629088
|
Eu2GeSe4
|
P2_1
|
Eu-Ge-Se
| 14
|
# generated using pymatgen
data_Eu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97736800
_cell_length_b 7.13106300
_cell_length_c 8.34932227
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.78661921
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2GeSe4
_chemical_formula_sum 'Eu4 Ge2 Se8'
_cell_volume 395.57209737
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.22609300 0.72236700 0.55567000 1
Eu Eu1 1 0.25120500 0.70558200 0.06298200 1
Eu Eu2 1 0.77390700 0.22236700 0.44433000 1
Eu Eu3 1 0.74879500 0.20558200 0.93701800 1
Ge Ge4 1 0.23344500 0.24817400 0.30549000 1
Ge Ge5 1 0.76655500 0.74817400 0.69451000 1
Se Se6 1 0.98080400 0.47649000 0.74978700 1
Se Se7 1 0.42813300 0.28316300 0.11435400 1
Se Se8 1 0.01919600 0.97649000 0.25021300 1
Se Se9 1 0.42015000 0.29778000 0.59488200 1
Se Se10 1 0.98329400 0.48954800 0.23797000 1
Se Se11 1 0.57186700 0.78316300 0.88564600 1
Se Se12 1 0.57985000 0.79778000 0.40511800 1
Se Se13 1 0.01670600 0.98954800 0.76203000 1
| 0.040797
| 0.1553
| null | 0.070786
| 2,426.732216
| 17.789331
|
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[
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[
40,
40,
40,
40,
40,
40,
1,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm003676760>
|
Zr6HN5
|
C2/m
|
H-N-Zr
| 12
|
# generated using pymatgen
data_Zr6HN5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64911180
_cell_length_b 5.64911180
_cell_length_c 5.66744619
_cell_angle_alpha 99.62634735
_cell_angle_beta 99.62634735
_cell_angle_gamma 119.99204853
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6HN5
_chemical_formula_sum 'Zr6 H1 N5'
_cell_volume 147.62576932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.08247968 0.42671752 0.25268313 1
Zr Zr1 1 0.57328248 0.91752032 0.74731687 1
Zr Zr2 1 0.25750977 0.25750977 0.74577293 1
Zr Zr3 1 0.74249023 0.74249023 0.25422707 1
Zr Zr4 1 0.42671752 0.08247968 0.25268313 1
Zr Zr5 1 0.91752032 0.57328248 0.74731687 1
H H6 1 0.00000000 0.00000000 0.00000000 1
N N7 1 0.16579860 0.83420140 0.50000000 1
N N8 1 0.33532283 0.66467717 0.00000000 1
N N9 1 0.50000000 0.50000000 0.50000000 1
N N10 1 0.66467717 0.33532283 0.00000000 1
N N11 1 0.83420140 0.16579860 0.50000000 1
| 0.030922
| null | null | 0
| 2,361.782135
| 219.22876
|
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[
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1,
7,
7
] |
[
1,
1,
1
] |
alex<agm003727391>
|
Zr3HN
|
Cmc2_1
|
H-N-Zr
| 10
|
# generated using pymatgen
data_Zr3HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24809575
_cell_length_b 5.29202428
_cell_length_c 8.92511266
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.48416955
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3HN
_chemical_formula_sum 'Zr6 H2 N2'
_cell_volume 150.85256644
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.11880484 0.29183371 0.23760968 1
Zr Zr1 1 0.88119516 0.79183371 0.76239032 1
Zr Zr2 1 0.44712646 0.27027469 0.89425292 1
Zr Zr3 1 0.55287354 0.77027469 0.10574708 1
Zr Zr4 1 0.22164954 0.78475112 0.44329907 1
Zr Zr5 1 0.77835046 0.28475112 0.55670093 1
H H6 1 0.11007358 0.90770859 0.22014716 1
H H7 1 0.88992642 0.40770859 0.77985284 1
N N8 1 0.66553202 0.53953289 0.33106403 1
N N9 1 0.33446798 0.03953289 0.66893597 1
| 0.074094
| null | null | 0.000001
| 2,497.753744
| 137.805389
|
[
2.30464225,
0,
1.4111863773211272e-16,
-1.4111863773211272e-16,
2.30464225,
1.4111863773211272e-16,
0,
0,
2.30464225,
2.30464225,
2.30464225,
2.3046422500000006,
0,
0,
0,
-1.4111863773211272e-16,
2.30464225,
2.30464225,
2.30464225,
0,
2.30464225,
2.30464225,
2.30464225,
2.8223727546422544e-16
] |
[
4.6092845,
0,
2.8223727546422544e-16,
-2.8223727546422544e-16,
4.6092845,
2.8223727546422544e-16,
0,
0,
4.6092845
] |
[
40,
40,
40,
40,
1,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm003562665>
|
Zr4HN3
|
Pm-3m
|
H-N-Zr
| 8
|
# generated using pymatgen
data_Zr4HN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60928450
_cell_length_b 4.60928450
_cell_length_c 4.60928450
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4HN3
_chemical_formula_sum 'Zr4 H1 N3'
_cell_volume 97.92657028
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.00000000 0.00000000 1
Zr Zr1 1 0.00000000 0.50000000 0.00000000 1
Zr Zr2 1 0.00000000 0.00000000 0.50000000 1
Zr Zr3 1 0.50000000 0.50000000 0.50000000 1
H H4 1 0.00000000 0.00000000 0.00000000 1
N N5 1 0.00000000 0.50000000 0.50000000 1
N N6 1 0.50000000 0.00000000 0.50000000 1
N N7 1 0.50000000 0.50000000 0.00000000 1
| 0.079228
| null | null | 0.000002
| 2,383.14397
| 210.714874
|
[
1.1427268799999997,
1.8291062892758945,
1.2934348203984822,
1.1427268799999997,
3.7162524035320463,
4.25764934253557,
1.14272688,
0.20559426796650174,
4.409858557065946,
3.42818064,
3.921846671498549,
2.026879419601516,
3.4281806400000003,
2.0347005572423966,
-0.9373351025355717,
3.4281806399999994,
5.545358692807941,
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1.1427268799999997,
1.916984320258147,
3.3203142399999996,
3.42818064,
3.833968640516295,
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3.4281806400000003,
1.790748468199061,
1.2970797285585856,
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1.1427268799999997,
2.0186782297650896,
-0.9022938009691652,
1.1427268799999994,
5.523023199208415,
-1.1209407104722517
] |
[
4.57090752,
0,
2.798873631783283e-16,
-3.5214430677297075e-16,
5.750952960774443,
-3.320314240000002,
0,
0,
6.64062848
] |
[
40,
40,
40,
40,
40,
40,
1,
1,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm003546758>
|
Zr3HN3
|
P6_3/m
|
H-N-Zr
| 14
|
# generated using pymatgen
data_Zr3HN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57090752
_cell_length_b 6.64062848
_cell_length_c 6.64062848
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3HN3
_chemical_formula_sum 'Zr6 H2 N6'
_cell_volume 174.56269305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.96425040 0.31805273 1
Zr Zr1 1 0.25000000 0.68194727 0.64619767 1
Zr Zr2 1 0.25000000 0.35380233 0.03574960 1
Zr Zr3 1 0.75000000 0.03574960 0.68194727 1
Zr Zr4 1 0.75000000 0.31805273 0.35380233 1
Zr Zr5 1 0.75000000 0.64619767 0.96425040 1
H H6 1 0.25000000 0.66666667 0.33333333 1
H H7 1 0.75000000 0.33333333 0.66666667 1
N N8 1 0.75000000 0.96036661 0.31138291 1
N N9 1 0.75000000 0.68861709 0.64898370 1
N N10 1 0.75000000 0.35101630 0.03963339 1
N N11 1 0.25000000 0.03963339 0.68861709 1
N N12 1 0.25000000 0.31138291 0.35101630 1
N N13 1 0.25000000 0.64898370 0.96036661 1
| 0.070823
| null | null | -0.000146
| 2,320.480145
| 170.937149
|
[
-2.398103908314029,
4.198819364770174,
3.2916070046287045,
2.0741739782831656,
1.4423879424288282,
3.548724232902679,
0.5722248635355323,
4.065886725077353,
2.08285886507625,
5.002507445266719,
1.2336022762437,
2.2095632335746944,
-2.157997410059952,
4.0658867250773545,
0.09375245900047878,
2.451288151285646,
1.2336022762437002,
0.3508696429319968,
0.7200207423505319,
3.604560206778514,
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1.3532103854748463,
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3.529043836825579,
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3.077381455772375,
0.060428739527519204,
2.171734348217337,
0.7475810178130405,
1.35030053788749,
-1.0261202419637774
] |
[
6.0878513206306,
0,
-1.9603984808619097,
-3.2313504312067356,
5.159487193439885,
-1.9603984815863682,
0,
0,
6.395709179999999
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
1,
1,
7,
7
] |
[
1,
1,
1
] |
alex<agm003750545>
|
Zr4HN
|
I4_1md
|
H-N-Zr
| 12
|
# generated using pymatgen
data_Zr4HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39570918
_cell_length_b 6.39570918
_cell_length_c 6.39570918
_cell_angle_alpha 107.84949959
_cell_angle_beta 107.84949959
_cell_angle_gamma 112.76575127
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4HN
_chemical_formula_sum 'Zr8 H2 N2'
_cell_volume 200.89044626
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.96195915 0.73772385 0.77576471 1
Zr Zr1 1 0.51090603 0.30137239 0.79046636 1
Zr Zr2 1 0.48772385 0.21195915 0.27576471 1
Zr Zr3 1 0.05137239 0.76090603 0.29046636 1
Zr Zr4 1 0.93619444 0.21195915 0.72423530 1
Zr Zr5 1 0.47043967 0.76090603 0.70953364 1
Zr Zr6 1 0.51090603 0.72043967 0.20953364 1
Zr Zr7 1 0.96195915 0.18619444 0.22423529 1
H H8 1 0.06600880 0.56600880 0.50000000 1
H H9 1 0.31600880 0.31600880 0.00000000 1
N N10 1 0.48828784 0.98828784 0.50000000 1
N N11 1 0.73828784 0.73828784 0.00000000 1
| 0.038281
| null | null | -0
| 2,522.370387
| 104.135056
|
[
3.8404985241004357,
0.9809183698521023,
3.329173091236837,
-1.2656500390408092,
4.414502763247085,
4.9084760787631625,
1.2931853909591904,
4.414502763247085,
7.447997676236837,
1.2816630941004354,
0.9809183698521023,
0.7896514937631629,
1.287424242529813,
2.6977105665495937,
4.118824585,
-1.2714111874701868,
2.6977105665495937,
1.8261336574045636e-16,
0.005378115888380018,
3.6108355777727272,
2.0585669449421746,
0.01063493917124648,
1.78458555532646,
6.177391529942174,
2.56421354588838,
3.6108355777727272,
2.060257640057826,
2.5694703691712464,
1.78458555532646,
6.179082225057826
] |
[
5.11767086,
0,
3.133669618894341e-16,
-2.5428223749403736,
5.3954211330991875,
3.652267314809127e-16,
0,
0,
8.23764917
] |
[
38,
38,
38,
38,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] |
alex<agm002268986>
|
Sr2Cu3
|
Cmce
|
Cu-Sr
| 10
|
# generated using pymatgen
data_Sr2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11767086
_cell_length_b 5.96460517
_cell_length_c 8.23764917
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.23415772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Cu3
_chemical_formula_sum 'Sr4 Cu6'
_cell_volume 227.45788249
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84077274 0.18180571 0.40414116 1
Sr Sr1 1 0.15922726 0.81819429 0.59585884 1
Sr Sr2 1 0.65922726 0.81819429 0.90414116 1
Sr Sr3 1 0.34077274 0.18180571 0.09585884 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1
Cu Cu6 1 0.33357722 0.66924073 0.24989738 1
Cu Cu7 1 0.16642278 0.33075927 0.74989738 1
Cu Cu8 1 0.83357722 0.66924073 0.25010262 1
Cu Cu9 1 0.66642278 0.33075927 0.75010262 1
| 0.072037
| null | null | 0.000011
| 2,218.4362
| 51.065475
|
[
3.090403798554356,
2.1852454825624505,
5.352736395,
2.060269199036237,
1.4568303217083003,
3.56849093,
0,
0,
0
] |
[
3.0904037985543567,
0,
1.7842454650000004,
1.0301345995181181,
2.913660643416601,
1.7842454650000001,
0,
0,
3.5684909299999994
] |
[
40,
1,
7
] |
[
1,
1,
1
] |
alex<agm001249970>
|
ZrHN
|
F-43m
|
H-N-Zr
| 3
|
# generated using pymatgen
data_ZrHN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56849093
_cell_length_b 3.56849093
_cell_length_c 3.56849093
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrHN
_chemical_formula_sum 'Zr1 H1 N1'
_cell_volume 32.13207660
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.25000000 0.25000000 0.25000000 1
H H1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.00000000 0.00000000 0.00000000 1
| 0.07476
| null | null | 0
| 2,320.480145
| 164.184372
|
[
4.671419143175536,
4.303378041235775,
5.4891249618959455,
5.0669102739825265,
1.120735765132336,
4.57408569853676,
4.5920853969244115,
1.9204379158682228,
7.6652165247905435,
1.8206389006778672,
3.568458896646332,
6.813140758772808,
2.216130031484859,
0.38581662054289323,
5.898101495413622,
2.295463777735982,
2.7687567459104447,
3.722009932519024,
3.443774587330197,
2.344597330889334,
5.693613228654783,
0,
0,
0
] |
[
5.0400279147801434,
0,
2.603605948654783,
1.8475212598802504,
4.689194661778668,
2.6036059486547836,
0,
0,
6.18001456
] |
[
40,
40,
40,
40,
40,
40,
1,
7
] |
[
1,
1,
1
] |
alex<agm003766058>
|
Zr6HN
|
R-3
|
H-N-Zr
| 8
|
# generated using pymatgen
data_Zr6HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67279872
_cell_length_b 5.67279872
_cell_length_c 6.18001456
_cell_angle_alpha 62.67977401
_cell_angle_beta 62.67977401
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6HN
_chemical_formula_sum 'Zr6 H1 N1'
_cell_volume 146.05643699
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.08227780 0.40954536 0.74718073 1
Zr Zr1 1 0.76099611 0.08227780 0.74718073 1
Zr Zr2 1 0.59045464 0.23900389 0.25281927 1
Zr Zr3 1 0.23900389 0.91772220 0.25281927 1
Zr Zr4 1 0.91772220 0.59045464 0.25281927 1
Zr Zr5 1 0.40954536 0.76099611 0.74718073 1
H H6 1 0.50000000 0.50000000 0.50000000 1
N N7 1 0.00000000 0.00000000 0.00000000 1
| 0.048012
| null | null | 0.000005
| 2,547.601259
| 101.466103
|
[
0.2051142210096493,
1.479940560981731,
8.247012304890708,
2.7712331599088644,
5.2841973403968385,
6.495644928843694,
3.6556802508912574,
5.86033019800062,
11.86581919773354,
1.388136081839377,
1.1102040419585248,
3.2371529736852667,
3.6940868964991886,
2.506757507958089,
2.5875451395280105,
4.490907773763407,
6.344828656792872,
8.328798962572897,
3.107977143947492,
7.713873245812996,
5.069601945259652,
2.648073684322347,
2.380468598516097,
7.017200516941669,
2.238470413172431,
3.455314677340684,
8.751787910746605,
1.776064339553902,
7.539869227603525,
10.709984540391885,
1.0968957848279366,
4.550683365030167,
4.470496815598075
] |
[
4.0777263840222435,
0,
0.9629091438211577,
1.0875168246416098,
7.846653691854259,
4.510214912063926,
0,
0,
9.11562974
] |
[
58,
58,
82,
82,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003320571>
|
Ce2Pb2S7
|
Imm2
|
Ce-Pb-S
| 11
|
# generated using pymatgen
data_Ce2Pb2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18987428
_cell_length_b 9.11562974
_cell_length_c 9.11562974
_cell_angle_alpha 60.34487407
_cell_angle_beta 76.71363445
_cell_angle_gamma 76.71363445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Pb2S7
_chemical_formula_sum 'Ce2 Pb2 S7'
_cell_volume 291.66830872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.18860786 0.81139214 1
Ce Ce1 1 0.50000000 0.67343323 0.32656677 1
Pb Pb2 1 0.69731516 0.74685725 0.85851242 1
Pb Pb3 1 0.30268484 0.14148758 0.25314275 1
S S4 1 0.82071708 0.31946835 0.03909749 1
S S5 1 0.88567450 0.80860312 0.42004789 1
S S6 1 0.50000000 0.98307808 0.01692192 1
S S7 1 0.56849073 0.30337373 0.55964481 1
S S8 1 0.43150927 0.44035519 0.69662627 1
S S9 1 0.17928292 0.96090251 0.68053165 1
S S10 1 0.11432550 0.57995211 0.19139688 1
| 0.081819
| null | null | -0.000193
| 2,001.001211
| 37.595112
|
[
3.15757866,
5.141834394388285,
5.211555349378319,
1.05252622,
1.540547588389101,
4.230398421344376,
3.15757866,
5.60758459077176,
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1.05252622,
1.0747973920056269,
9.493906528134612,
1.0525262199999998,
3.6144613225496887,
6.066605038513918,
1.05252622,
0.302921663790255,
6.787035847103914,
3.1575786600000004,
3.067920660227697,
3.375348732208777,
3.15757866,
6.379460318987131,
2.654917923618781,
3.15757866,
6.014218694001674,
7.979226062841079,
1.05252622,
0.6681632887757116,
1.4627277078816159
] |
[
4.21010488,
0,
2.577945732683326e-16,
-4.0917788529441345e-16,
6.682381982777386,
-1.6164790092773056,
0,
0,
11.05843278
] |
[
58,
58,
82,
82,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003708987>
|
CePbS3
|
P2_1/m
|
Ce-Pb-S
| 10
|
# generated using pymatgen
data_CePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21010488
_cell_length_b 6.87511697
_cell_length_c 11.05843278
_cell_angle_alpha 103.59870939
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePbS3
_chemical_formula_sum 'Ce2 Pb2 S6'
_cell_volume 311.11273938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76946131 0.58375120 1
Ce Ce1 1 0.25000000 0.23053869 0.41624880 1
Pb Pb2 1 0.75000000 0.83915954 0.11796708 1
Pb Pb3 1 0.25000000 0.16084046 0.88203292 1
S S4 1 0.25000000 0.54089415 0.62766119 1
S S5 1 0.25000000 0.04533139 0.62036938 1
S S6 1 0.75000000 0.45910585 0.37233881 1
S S7 1 0.75000000 0.95466861 0.37963062 1
S S8 1 0.75000000 0.90001121 0.85311142 1
S S9 1 0.25000000 0.09998879 0.14688858 1
| 0.026831
| null | null | 0
| 2,037.186451
| 30.690319
|
[
1.0424847075,
1.7571383740820758,
13.338340281697521,
3.1274541225,
8.324348705917926,
0.5543186183024797,
1.0424847074999997,
6.797881914082076,
7.50064806830248,
3.1274541225000005,
3.2836051659179244,
6.3920108316975215,
1.0424847074999999,
5.342788018177795,
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11.653325524062076,
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7.057028858215505,
2.9072105880890047,
1.0424847074999999,
3.024458221784496,
10.985448311910996
] |
[
4.16993883,
0,
2.5533511203998796e-16,
-6.173130441583698e-16,
10.08148708,
6.173130441583698e-16,
0,
0,
13.8926589
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[
58,
58,
58,
58,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002182209>
|
CePbS3
|
Pnma
|
Ce-Pb-S
| 20
|
# generated using pymatgen
data_CePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16993883
_cell_length_b 10.08148708
_cell_length_c 13.89265890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePbS3
_chemical_formula_sum 'Ce4 Pb4 S12'
_cell_volume 584.03604946
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.25000000 0.17429357 0.96009989 1
Ce Ce1 1 0.75000000 0.82570643 0.03990011 1
Ce Ce2 1 0.25000000 0.67429357 0.53990011 1
Ce Ce3 1 0.75000000 0.32570643 0.46009989 1
Pb Pb4 1 0.25000000 0.52996031 0.16118825 1
Pb Pb5 1 0.75000000 0.47003969 0.83881175 1
Pb Pb6 1 0.25000000 0.02996031 0.33881175 1
Pb Pb7 1 0.75000000 0.97003969 0.66118825 1
S S8 1 0.25000000 0.98300923 0.10384401 1
S S9 1 0.75000000 0.01699077 0.89615599 1
S S10 1 0.25000000 0.48300923 0.39615599 1
S S11 1 0.75000000 0.51699077 0.60384401 1
S S12 1 0.25000000 0.16584275 0.51928017 1
S S13 1 0.75000000 0.83415725 0.48071983 1
S S14 1 0.25000000 0.66584275 0.98071983 1
S S15 1 0.75000000 0.33415725 0.01928017 1
S S16 1 0.75000000 0.19999880 0.29073764 1
S S17 1 0.25000000 0.80000120 0.70926236 1
S S18 1 0.75000000 0.69999880 0.20926236 1
S S19 1 0.25000000 0.30000120 0.79073764 1
| 0.023831
| null | null | -0.000001
| 2,037.186451
| 22.786066
|
[
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1.955655570405246e-8,
1.8126111547419959,
5.812138411545308,
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0,
1.207547879465831e-16,
1.972075345,
0,
6.725566365
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[
3.94415069,
0,
2.415095758931662e-16,
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7.0402719438499854,
4.476855051768914e-16,
0,
0,
13.45113273
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[
58,
58,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003450391>
|
Ce(PbS2)2
|
Cmcm
|
Ce-Pb-S
| 14
|
# generated using pymatgen
data_Ce(PbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94415069
_cell_length_b 7.31125914
_cell_length_c 13.45113273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.64827756
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(PbS2)2
_chemical_formula_sum 'Ce2 Pb4 S8'
_cell_volume 373.50962008
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62007376 0.24014751 0.75000000 1
Ce Ce1 1 0.37992624 0.75985249 0.25000000 1
Pb Pb2 1 0.12873162 0.25746323 0.43209286 1
Pb Pb3 1 0.87126838 0.74253677 0.93209286 1
Pb Pb4 1 0.12873162 0.25746323 0.06790714 1
Pb Pb5 1 0.87126838 0.74253677 0.56790714 1
S S6 1 0.79081776 0.58163553 0.12939388 1
S S7 1 0.79081776 0.58163553 0.37060612 1
S S8 1 0.20918224 0.41836447 0.87060612 1
S S9 1 0.20918224 0.41836447 0.62939388 1
S S10 1 0.98578290 0.97156580 0.75000000 1
S S11 1 0.01421710 0.02843420 0.25000000 1
S S12 1 0.50000000 1.00000000 0.00000000 1
S S13 1 0.50000000 1.00000000 0.50000000 1
| 0.05846
| null | null | 0
| 1,916.499115
| 27.266453
|
[
0.5209136239520011,
2.4785741495466045,
3.7151582314070093,
1.2758737930329929,
3.24852541500491,
9.099537440771785,
2.845334195310892,
0.9545165940919189,
6.40734783643666,
3.5735566597029194,
1.6971992294902067,
11.601033619671897,
2.1171117309188645,
0.2118339586936314,
1.213662053201426,
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0.7313110399126656,
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2.686162418429715,
4.899129569142733,
1.1098655743615529,
1.1319039579379613,
7.915566103383325
] |
[
3.8188044387200897,
0,
-0.5354461732160756,
-0.07507653491670062,
3.818066376367676,
-0.5354461739106028,
0,
0,
13.885588019652737
] |
[
58,
58,
58,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-675192
|
Ce3Dy2O9
|
I-4m2
|
Ce-Dy-O
| 14
|
# generated using pymatgen
data_Ce3Dy2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85616000
_cell_length_b 3.85616000
_cell_length_c 13.88558802
_cell_angle_alpha 97.98158161
_cell_angle_beta 97.98158161
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Dy2O9
_chemical_formula_sum 'Ce3 Dy2 O9'
_cell_volume 202.45810551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64917000 0.14917000 0.29834000 1
Ce Ce1 1 0.85083000 0.35083000 0.70166000 1
Ce Ce2 1 0.25000000 0.75000000 0.50000000 1
Dy Dy3 1 0.44451800 0.94451800 0.88903600 1
Dy Dy4 1 0.05548200 0.55548200 0.11096400 1
O O5 1 0.60471300 0.60471300 0.20942600 1
O O6 1 0.19534300 0.19534300 0.39068600 1
O O7 1 0.80465700 0.80465700 0.60931400 1
O O8 1 0.39528700 0.39528700 0.79057400 1
O O9 1 0.90845500 0.90845500 0.81691000 1
O O10 1 0.50000000 0.50000000 1.00000000 1
O O11 1 0.09154500 0.09154500 0.18309000 1
O O12 1 0.70354000 0.70354000 0.40708000 1
O O13 1 0.29646000 0.29646000 0.59292000 1
| 0.066172
| 1.7605
| null | -0.000001
| 2,679.030668
| 153.811935
|
[
2.3975807066937587,
1.4619909104652207,
4.026873400534585,
0,
0,
0,
1.2507287126314588,
0.7626663011676542,
1.8344283379870294,
3.5444327007560585,
2.1613155197627867,
6.219318463082142
] |
[
3.2890699551330336,
0,
0.954306470534586,
1.5060914582544838,
2.9239818209304413,
0.954306470534586,
0,
0,
6.14513386
] |
[
58,
66,
8,
8
] |
[
1,
1,
1
] |
alex<agm001929768>
|
CeDyO2
|
R-3m
|
Ce-Dy-O
| 4
|
# generated using pymatgen
data_CeDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42471634
_cell_length_b 3.42471634
_cell_length_c 6.14513386
_cell_angle_alpha 73.82018964
_cell_angle_beta 73.82018964
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeDyO2
_chemical_formula_sum 'Ce1 Dy1 O2'
_cell_volume 59.09886301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.73916859 0.73916859 0.78249422 1
O O3 1 0.26083141 0.26083141 0.21750578 1
| 0.098165
| null | null | 0.012883
| 2,851.365212
| 136.694717
|
[
0,
0,
10.34558749830081,
0,
0,
2.1042698183008097,
0,
0,
6.13704786169919,
0,
0,
14.37836554169919,
2.1315827749999996,
1.230669888946219,
8.457175920938095,
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2.4613397778924386,
0.21585824093809747,
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2.4613397778924386,
8.025459439061903,
2.1315827749999996,
1.230669888946219,
16.266777119061903,
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2.4613397778924386,
12.36197652,
2.1315827749999996,
1.230669888946219,
4.120658840000001
] |
[
4.26316555,
0,
1.207656512531892e-15,
-2.1315827750000014,
3.6920096668386577,
2.6104360225213827e-16,
0,
0,
16.48263536
] |
[
57,
57,
57,
57,
31,
31,
31,
31,
17,
17
] |
[
1,
1,
1
] |
alex<agm002205367>
|
La2Ga2Cl
|
P6_3/mmc
|
Cl-Ga-La
| 10
|
# generated using pymatgen
data_La2Ga2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26316555
_cell_length_b 4.26316555
_cell_length_c 16.48263536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ga2Cl
_chemical_formula_sum 'La4 Ga4 Cl2'
_cell_volume 259.43088627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.37233414 1
La La1 1 0.00000000 0.00000000 0.87233414 1
La La2 1 0.00000000 0.00000000 0.62766586 1
La La3 1 0.00000000 0.00000000 0.12766586 1
Ga Ga4 1 0.33333333 0.66666667 0.48690390 1
Ga Ga5 1 0.66666667 0.33333333 0.98690390 1
Ga Ga6 1 0.66666667 0.33333333 0.51309610 1
Ga Ga7 1 0.33333333 0.66666667 0.01309610 1
Cl Cl8 1 0.66666667 0.33333333 0.25000000 1
Cl Cl9 1 0.33333333 0.66666667 0.75000000 1
| 0.04535
| null | null | -0.000053
| 2,605.069405
| 58.57378
|
[
2.720009209906065,
0.6562612825608425,
2.2831773175712726,
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2.029206104973817,
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1.0027475754389181,
7.727370197103175,
4.316563062721775,
3.8159164009377107,
6.3544253746902015,
7.000767797452527,
2.0775103564626156,
0,
8.94313273327053,
0.5642141567371463,
2.6092652913997156,
2.428792750545288,
0.3268727525749021,
7.030913258067826,
1.4071007646736116,
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5.192639615619434,
1.8613783926724916,
4.191815739832009,
8.012741779868149,
3.1585426286078375,
5.774366188264303,
4.17094762974776
] |
[
4.155020712925231,
0,
-0.9652208923454378,
-0.4322639275802481,
8.383631479664018,
-1.8607819068047653,
0,
0,
9.42574317944325
] |
[
57,
57,
57,
57,
31,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] |
alex<agm003657180>
|
La4GaCl5
|
C2/m
|
Cl-Ga-La
| 10
|
# generated using pymatgen
data_La4GaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26565921
_cell_length_b 8.59852535
_cell_length_c 9.42574318
_cell_angle_alpha 102.49809167
_cell_angle_beta 103.07798619
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4GaCl5
_chemical_formula_sum 'La4 Ga1 Cl5'
_cell_volume 328.33786935
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33722439 0.92172112 0.67444879 1
La La1 1 0.99724015 0.75795619 0.99448031 1
La La2 1 0.66277561 0.07827888 0.32555121 1
La La3 1 0.00275985 0.24204381 0.00551969 1
Ga Ga4 1 0.50000000 0.00000000 0.00000000 1
Cl Cl5 1 0.83183018 0.68876670 0.66366036 1
Cl Cl6 1 0.83408268 0.16135230 0.66816536 1
Cl Cl7 1 0.16591732 0.83864770 0.33183464 1
Cl Cl8 1 0.50000000 0.50000000 0.00000000 1
Cl Cl9 1 0.16816982 0.31123330 0.33633964 1
| 0.044296
| null | null | 0.000294
| 2,642.378422
| 43.67252
|
[
3.5377139196113294,
2.3014807047376955,
7.7046477049425715,
2.8701233435760263,
0.4510643788065954,
3.0898433009046484,
2.2723486825581256,
6.616583868738809,
5.480940677469227,
1.6047581065228231,
4.766167542807709,
0.8661362734313042,
1.7141573418563472,
0,
7.713704852574236,
2.905349277183719,
3.359415767968025,
2.9489396422571876,
2.237122748950433,
3.70823247957738,
5.621844336116689,
0.8147784103755921,
2.156240533250637,
4.026053379378581,
4.327693615758561,
4.911407714294768,
4.544730598995294,
3.7783130443172057,
4.8393318374662995,
6.7422517179536126,
2.2546037253415694,
1.443079486832068,
5.551920466923104,
2.887868300792584,
5.624568760713337,
3.0188635114507716,
1.364158981816947,
2.228316410079105,
1.8285322604202634
] |
[
3.4283146837126943,
0,
0.8570791257030648,
1.7141573424214576,
7.067648247545405,
0.42853956294810785,
0,
0,
7.285165289722704
] |
[
41,
41,
41,
41,
41,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] |
mp-10430
|
Nb5(NiP)4
|
I4/m
|
Nb-Ni-P
| 13
|
# generated using pymatgen
data_Nb5(NiP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53382600
_cell_length_b 7.28516529
_cell_length_c 7.28516529
_cell_angle_alpha 86.62770994
_cell_angle_beta 75.96374937
_cell_angle_gamma 75.96374937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5(NiP)4
_chemical_formula_sum 'Nb5 Ni4 P4'
_cell_volume 176.52044550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19472850 0.67436400 0.93617900 1
Nb Nb1 1 0.86909250 0.93617900 0.32563600 1
Nb Nb2 1 0.13090750 0.06382100 0.67436400 1
Nb Nb3 1 0.80527150 0.32563600 0.06382100 1
Nb Nb4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.08511850 0.52467700 0.30508600 1
Ni Ni6 1 0.91488150 0.47532300 0.69491400 1
Ni Ni7 1 0.39020450 0.69491400 0.52467700 1
Ni Ni8 1 0.60979550 0.30508600 0.47532300 1
P P9 1 0.44444850 0.31528400 0.79581900 1
P P10 1 0.75973250 0.79581900 0.68471600 1
P P11 1 0.24026750 0.20418100 0.31528400 1
P P12 1 0.55555150 0.68471600 0.20418100 1
| 0
| 0
| null | 0.00001
| 6,161.203217
| 208.67659
|
[
-1.8323154203324487e-16,
2.99239817,
2.99239817,
2.99239817,
0,
2.99239817,
2.99239817,
2.99239817,
3.6646308406648974e-16,
2.99239817,
2.99239817,
2.9923981700000004,
0,
0,
2.99239817,
2.99239817,
0,
1.8323154203324487e-16,
-1.8323154203324487e-16,
2.99239817,
1.8323154203324487e-16
] |
[
5.98479634,
0,
3.6646308406648974e-16,
-3.6646308406648974e-16,
5.98479634,
3.6646308406648974e-16,
0,
0,
5.98479634
] |
[
57,
57,
57,
31,
17,
17,
17
] |
[
1,
1,
1
] |
alex<agm002143584>
|
La3GaCl3
|
Pm-3m
|
Cl-Ga-La
| 7
|
# generated using pymatgen
data_La3GaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98479634
_cell_length_b 5.98479634
_cell_length_c 5.98479634
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3GaCl3
_chemical_formula_sum 'La3 Ga1 Cl3'
_cell_volume 214.36216174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.00000000 0.00000000 0.50000000 1
Cl Cl5 1 0.50000000 0.00000000 0.00000000 1
Cl Cl6 1 0.00000000 0.50000000 0.00000000 1
| 0
| null | null | -0.000005
| 2,671.790349
| 58.35648
|
[
0,
0,
2.1799976110917423,
0,
0,
8.899700938908257,
-6.771422604116378e-16,
2.4811430306897075,
0.34081717804426004,
2.1487328950000006,
1.2405715153448535,
10.73888137195574,
2.1487328950000006,
1.2405715153448535,
3.800279874593425,
-6.771422604116378e-16,
2.4811430306897075,
7.279418675406577
] |
[
4.297465790000001,
0,
1.2173729797278256e-15,
-2.1487328950000015,
3.721714546034561,
2.631438862084376e-16,
0,
0,
11.07969855
] |
[
57,
57,
31,
31,
17,
17
] |
[
1,
1,
1
] |
alex<agm002262269>
|
LaGaCl
|
P-3m1
|
Cl-Ga-La
| 6
|
# generated using pymatgen
data_LaGaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29746579
_cell_length_b 4.29746579
_cell_length_c 11.07969855
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaCl
_chemical_formula_sum 'La2 Ga2 Cl2'
_cell_volume 177.20804434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.80324396 1
La La1 1 0.00000000 0.00000000 0.19675604 1
Ga Ga2 1 0.66666667 0.33333333 0.96923949 1
Ga Ga3 1 0.33333333 0.66666667 0.03076051 1
Cl Cl4 1 0.33333333 0.66666667 0.65700512 1
Cl Cl5 1 0.66666667 0.33333333 0.34299488 1
| 0.000852
| null | null | -0.000006
| 2,524.813363
| 40.342758
|
[
2.7209907252849654,
1.6151665433749005,
8.57238879240899,
3.55524588308822,
2.1014466530127134,
4.313294530989851,
5.29603959992226,
3.1355246255762665,
6.657964504117795,
0.9801970084509259,
0.5810885708113471,
6.227718819281048,
4.50310185387897,
2.6736601745078787,
10.706122725343935,
1.773134754494216,
1.0429530218797352,
2.179560598054907
] |
[
4.237534024437514,
0,
0.8300319767645158,
2.0387025839356716,
3.716613196387614,
0.8237661866343267,
0,
0,
11.23188516
] |
[
57,
57,
31,
31,
17,
17
] |
[
1,
1,
1
] |
alex<agm003601961>
|
LaGaCl
|
R-3m
|
Cl-Ga-La
| 6
|
# generated using pymatgen
data_LaGaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31806064
_cell_length_b 4.31834605
_cell_length_c 11.23188516
_cell_angle_alpha 79.00288011
_cell_angle_beta 78.91743654
_cell_angle_gamma 60.00218631
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaCl
_chemical_formula_sum 'La2 Ga2 Cl2'
_cell_volume 176.89404659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.43303745 0.43458021 0.69934488 1
La La1 1 0.56696255 0.56541979 0.30065512 1
Ga Ga2 1 0.84390733 0.84365105 0.46853428 1
Ga Ga3 1 0.15609267 0.15634895 0.53146572 1
Cl Cl4 1 0.71657203 0.71938080 0.84747514 1
Cl Cl5 1 0.28342797 0.28061920 0.15252486 1
| 0
| null | null | -0.000029
| 2,524.813363
| 47.980625
|
[
6.334473572708489,
0.07657106470543328,
2.52888716901098,
1.291111399771452,
5.483840230256218,
3.868258304856038,
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4.75522737956741,
-1.1311699166387634,
-1.847731082158756,
3.158872306329805,
2.639214142199482,
1.3923705604037078,
2.319850550790158,
0.012452726210588686,
2.700196567152862,
1.579436153164902,
3.8568366547599697,
0.30532435219270415,
0.8615761038068424,
2.342963236781179,
3.1333436149455065,
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1.0831653135709982,
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3.066519515581947,
4.996758572698589,
3.1733499592906167,
3.8854255722748854,
2.124471979519998,
5.428706192694096,
1.7269112656582148,
-2.8195155780616323,
3.9336639086755922,
0.7389865873427943,
0.8766570452351485
] |
[
7.248124216464479,
0,
-2.6392141426795437,
-3.695462164317512,
6.31774461265961,
-2.4352450256010347,
0,
0,
7.71367331
] |
[
58,
58,
58,
58,
58,
47,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-676143
|
Ce5AgSe8
|
I-4
|
Ag-Ce-Se
| 14
|
# generated using pymatgen
data_Ce5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71367331
_cell_length_b 7.71367331
_cell_length_c 7.71367331
_cell_angle_alpha 108.40337762
_cell_angle_beta 110.00776631
_cell_angle_gamma 110.00776631
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5AgSe8
_chemical_formula_sum 'Ce5 Ag1 Se8'
_cell_volume 353.22296849
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88012600 0.86800600 0.24732200 1
Ce Ce1 1 0.62068400 0.75267800 0.63280400 1
Ce Ce2 1 0.11987400 0.36719600 0.98788000 1
Ce Ce3 1 0.00000000 0.50000000 0.50000000 1
Ce Ce4 1 0.37931600 0.01212000 0.13199400 1
Ag Ag5 1 0.50000000 0.25000000 0.75000000 1
Se Se6 1 0.11165500 0.97528100 0.72665700 1
Se Se7 1 0.76029900 0.11697000 0.51461800 1
Se Se8 1 0.24862400 0.27334300 0.38499800 1
Se Se9 1 0.39764800 0.64332900 0.88303000 1
Se Se10 1 0.23970100 0.75431900 0.35667100 1
Se Se11 1 0.75137600 0.13637400 0.02471900 1
Se Se12 1 0.88834500 0.61500200 0.86362600 1
Se Se13 1 0.60235200 0.48538200 0.24568100 1
| 0.023231
| 0
| null | 0.014155
| 2,446.313793
| 51.550064
|
[
3.669558862292527,
6.355410366789788,
7.0287593165732085,
0.16883955229252712,
8.15798521230048,
4.82099323132697,
4.337642786779616,
5.360631219969606,
2.4498023276988445,
0.8369234767796164,
3.4725842383765544,
4.762253377203929,
0.16883955229252748,
2.4778050915563723,
0.18329638832956469,
3.6695588622925275,
0.6752302460456797,
2.391062473575803,
6.839588813924977,
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5.458867940421904,
8.043023298078278,
2.4605730037039377,
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4.019699382389628,
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5.658277454074621,
8.596247935563119,
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6.832483412147451,
0.6471002870715389,
5.988173759489684,
2.000732046198709,
6.564955417831234,
2.157558144074621,
0.23696752278304284,
8.725187214505612,
5.4588679404219045,
4.8135160759565325,
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1.958148630421905,
0.7901921602678812,
4.751482701198835,
5.766380646568828,
2.713602036626875,
2.782741032136993,
2.265661336568828,
3.269305627697944,
2.1021237779509883
] |
[
7.00143862,
0,
4.287144697704831e-16,
-5.408784518621273e-16,
8.83321545834616,
-1.8033657050972274,
0,
0,
9.01542141
] |
[
58,
58,
58,
58,
58,
58,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003575149>
|
Ce3AgSe6
|
Cmc2_1
|
Ag-Ce-Se
| 20
|
# generated using pymatgen
data_Ce3AgSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00143862
_cell_length_b 9.01542141
_cell_length_c 9.01542141
_cell_angle_alpha 101.53878445
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3AgSe6
_chemical_formula_sum 'Ce6 Ag2 Se12'
_cell_volume 557.56068282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52411498 0.71949002 0.92355782 1
Ce Ce1 1 0.02411498 0.92355782 0.71949002 1
Ce Ce2 1 0.61953593 0.60687201 0.39312799 1
Ce Ce3 1 0.11953593 0.39312799 0.60687201 1
Ce Ce4 1 0.02411498 0.28050998 0.07644218 1
Ce Ce5 1 0.52411498 0.07644218 0.28050998 1
Ag Ag6 1 0.97688335 0.79841643 0.20158357 1
Ag Ag7 1 0.47688335 0.20158357 0.79841643 1
Se Se8 1 0.82359940 0.62988499 0.69279567 1
Se Se9 1 0.32359940 0.69279567 0.62988499 1
Se Se10 1 0.77967804 0.91054309 0.45506638 1
Se Se11 1 0.27967804 0.45506638 0.91054309 1
Se Se12 1 0.80815926 0.97317313 0.02682687 1
Se Se13 1 0.35527762 0.77349901 0.22650099 1
Se Se14 1 0.85527762 0.22650099 0.77349901 1
Se Se15 1 0.30815926 0.02682687 0.97317313 1
Se Se16 1 0.77967804 0.54493362 0.08945691 1
Se Se17 1 0.27967804 0.08945691 0.54493362 1
Se Se18 1 0.82359940 0.30720433 0.37011501 1
Se Se19 1 0.32359940 0.37011501 0.30720433 1
| 0.025898
| null | null | 0.003565
| 2,349.59501
| 44.562767
|
[
3.078593366441419,
2.095735027028735,
10.605494710154398,
6.152066854884479,
4.1879847260592244,
4.653702171374651,
1.991269678420402,
2.9490434960600935,
7.2336886005965395,
5.111351062682059,
4.926280010310702,
9.539944982333163,
5.59904021253171,
0.7712603692853505,
8.331159785610685,
3.6316200087941892,
5.512459383802611,
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3.203582091541845,
3.7103735145080456,
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6.027078129784054,
2.573346238579915,
10.424202255786184,
2.951226628563055,
0.46999578307081913,
8.096452772899827,
2.343243632182149,
4.663738030191007,
9.256731141293592
] |
[
6.754133456718523,
0,
3.4877979007645243,
2.4765267646073754,
6.2837197530879605,
3.4877979007645243,
0,
0,
8.28360108
] |
[
58,
58,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003548539>
|
Ce(AgSe)3
|
R-3
|
Ag-Ce-Se
| 14
|
# generated using pymatgen
data_Ce(AgSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60151649
_cell_length_b 7.60151649
_cell_length_c 8.28360108
_cell_angle_alpha 62.68841486
_cell_angle_beta 62.68841486
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AgSe)3
_chemical_formula_sum 'Ce2 Ag6 Se6'
_cell_volume 351.56499118
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66648178 0.66648178 0.00055467 1
Ce Ce1 1 0.33351822 0.33351822 0.99944533 1
Ag Ag2 1 0.53068507 0.87726054 0.37602952 1
Ag Ag3 1 0.21602487 0.53068507 0.37602952 1
Ag Ag4 1 0.87726054 0.21602487 0.37602952 1
Ag Ag5 1 0.12273946 0.78397513 0.62397048 1
Ag Ag6 1 0.78397513 0.46931493 0.62397048 1
Ag Ag7 1 0.46931493 0.12273946 0.62397048 1
Se Se8 1 0.74219383 0.07479579 0.77348443 1
Se Se9 1 0.07479579 0.40952594 0.77348443 1
Se Se10 1 0.40952594 0.74219383 0.77348443 1
Se Se11 1 0.59047406 0.25780617 0.22651557 1
Se Se12 1 0.92520421 0.59047406 0.22651557 1
Se Se13 1 0.25780617 0.92520421 0.22651557 1
| 0.026566
| null | null | 0.005661
| 1,909.044954
| 24.446772
|
[
0,
0,
0,
0.5394931553506699,
2.83293936080853,
1.4172304767361739,
2.7248616518110094,
0.94431312026951,
1.4172304780900336,
1.2123162841449928,
1.4027962530579117,
3.1847143367664152,
2.052038523016686,
2.3744562280201293,
-0.3502533819402076
] |
[
3.817545900041179,
0,
-1.4532145005561066,
-0.5531910928794994,
3.77725248107804,
-1.4532145032638255,
0,
0,
5.7408899586461395
] |
[
64,
28,
28,
32,
32
] |
[
1,
1,
1
] |
mp-646399
|
Gd(NiGe)2
|
I4/mmm
|
Gd-Ge-Ni
| 5
|
# generated using pymatgen
data_Gd(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08478752
_cell_length_b 4.08478752
_cell_length_c 5.74088996
_cell_angle_alpha 110.84018772
_cell_angle_beta 110.84018772
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(NiGe)2
_chemical_formula_sum 'Gd1 Ni2 Ge2'
_cell_volume 82.78268445
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.37138006 0.37138006 0.74276012 1
Ge Ge4 1 0.62861994 0.62861994 0.25723988 1
| 0
| 0
| null | -0.013788
| 2,237.55563
| 105.210701
|
[
-0.3242889335116174,
5.397541067259902,
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6.035223003284958,
1.164866764602582,
5.293144294090051,
3.241026399507451,
5.060764859736551,
1.9855431442229703,
1.0356147558212008,
3.529407304947945,
2.068939500462814,
2.496467711656934,
3.948384232973205,
4.283021673554829,
3.2144663581164075,
2.614023598889279,
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1.2743671016850395,
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3.7551710751485214,
1.9429845860421806,
5.109339439184686,
4.589300343427936,
0.8661590849118656,
1.9293566446800337
] |
[
6.677133173452313,
0,
-0.6286784590534797,
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6.562407831862484,
-0.9906611693893551,
0,
0,
6.72212449
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[
12,
12,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-677217
|
MgMo3S4
|
P-1
|
Mg-Mo-S
| 16
|
# generated using pymatgen
data_MgMo3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70666415
_cell_length_b 6.70672400
_cell_length_c 6.72212449
_cell_angle_alpha 98.49433568
_cell_angle_beta 95.37876713
_cell_angle_gamma 97.44552493
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMo3S4
_chemical_formula_sum 'Mg2 Mo6 S8'
_cell_volume 294.55052819
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07045000 0.82249400 0.09948400 1
Mg Mg1 1 0.92955000 0.17750600 0.90051600 1
Mo Mo2 1 0.59698300 0.77117500 0.46485700 1
Mo Mo3 1 0.23292300 0.53782200 0.40882500 1
Mo Mo4 1 0.46094600 0.60166700 0.76893200 1
Mo Mo5 1 0.53905400 0.39833300 0.23106800 1
Mo Mo6 1 0.76707700 0.46217800 0.59117500 1
Mo Mo7 1 0.40301700 0.22882500 0.53514300 1
S S8 1 0.29358500 0.86801200 0.62746600 1
S S9 1 0.39476400 0.70392200 0.13968400 1
S S10 1 0.80176200 0.80580800 0.80877400 1
S S11 1 0.86783400 0.61397900 0.29412000 1
S S12 1 0.13216600 0.38602100 0.70588000 1
S S13 1 0.19823800 0.19419200 0.19122600 1
S S14 1 0.60523600 0.29607800 0.86031600 1
S S15 1 0.70641500 0.13198800 0.37253400 1
| 0.04557
| 1.2533
| null | 0.000002
| 3,782.732155
| 81.411972
|
[
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5.803838387822345,
5.702719818471384,
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3.3553396871750922,
1.4552092466985342,
2.3618438023117667,
3.405100563352768,
3.034417783556344,
4.5742153393414435,
1.1160167927756228,
2.611968881146096,
3.184306508671548,
4.527812171569929,
3.858766796621737,
2.3157267232100596,
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1.8837889321321108,
3.3731352119952307,
5.570146580433634,
0.9065840184665106
] |
[
6.600432641446016,
0,
-0.09840872816842952,
-0.9566036771004646,
6.470735677767833,
-1.105282259949962,
0,
0,
6.70372422
] |
[
12,
12,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003219115>
|
MgMo3S4
|
P-1
|
Mg-Mo-S
| 16
|
# generated using pymatgen
data_MgMo3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60116621
_cell_length_b 6.63378924
_cell_length_c 6.70372422
_cell_angle_alpha 99.59100873
_cell_angle_beta 90.85418447
_cell_angle_gamma 98.14633574
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMo3S4
_chemical_formula_sum 'Mg2 Mo6 S8'
_cell_volume 286.31374852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02247569 0.21664158 0.90181220 1
Mg Mg1 1 0.97752431 0.78335842 0.09818780 1
Mo Mo2 1 0.54094501 0.22489085 0.39733815 1
Mo Mo3 1 0.58385489 0.46894479 0.76822792 1
Mo Mo4 1 0.22758481 0.40365872 0.54490005 1
Mo Mo5 1 0.77241519 0.59634128 0.45509995 1
Mo Mo6 1 0.41614511 0.53105521 0.23177208 1
Mo Mo7 1 0.45905499 0.77510915 0.60266185 1
S S8 1 0.36419320 0.13917878 0.71350203 1
S S9 1 0.85337160 0.29327433 0.60031921 1
S S10 1 0.20406111 0.17336476 0.21428006 1
S S11 1 0.73105824 0.37493402 0.11555535 1
S S12 1 0.26894176 0.62506598 0.88444465 1
S S13 1 0.79593889 0.82663524 0.78571994 1
S S14 1 0.14662840 0.70672567 0.39968079 1
S S15 1 0.63580680 0.86082122 0.28649797 1
| 0.039953
| null | null | 0.00003
| 3,782.732155
| 91.494354
|
[
1.6049612499999992,
6.334761887211775,
5.948718259166098,
4.81488375,
1.9843601887882971,
8.4604238508339,
4.81488375,
6.334761887211775,
3.657376480833898,
1.6049612499999997,
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1.1456708891660994,
3.2099224999999993,
5.546081384000048,
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3.2099225,
2.773040692000024,
4.80304737,
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5.546081384000047,
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2.7730406920000235,
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0,
0,
0,
3.2099225,
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1.6049612499999997,
5.029408442266604,
2.9037303180071983,
4.814883749999999,
8.319122076000072,
1.0044132660143972
] |
[
6.419845,
0,
3.9310213151360697e-16,
-5.093993111044786e-16,
8.319122076000072,
-4.8030473700000025,
0,
0,
9.60609474
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
28,
28,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] |
mp-640447
|
Ce5NiPb3
|
P6_3/mcm
|
Ce-Ni-Pb
| 18
|
# generated using pymatgen
data_Ce5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41984500
_cell_length_b 9.60609474
_cell_length_c 9.60609474
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5NiPb3
_chemical_formula_sum 'Ce10 Ni2 Pb6'
_cell_volume 513.03725809
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.76147000 0.76147000 1
Ce Ce1 1 0.75000000 0.23853000 0.23853000 1
Ce Ce2 1 0.75000000 0.00000000 0.76147000 1
Ce Ce3 1 0.25000000 0.00000000 0.23853000 1
Ce Ce4 1 0.50000000 0.33333333 0.66666667 1
Ce Ce5 1 0.50000000 0.66666667 0.33333333 1
Ce Ce6 1 0.75000000 0.76147000 0.00000000 1
Ce Ce7 1 0.25000000 0.23853000 0.00000000 1
Ce Ce8 1 0.00000000 0.33333333 0.66666667 1
Ce Ce9 1 0.00000000 0.66666667 0.33333333 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1
Pb Pb12 1 0.75000000 0.60456000 0.60456000 1
Pb Pb13 1 0.25000000 0.39544000 0.39544000 1
Pb Pb14 1 0.25000000 0.60456000 0.00000000 1
Pb Pb15 1 0.75000000 0.00000000 0.39544000 1
Pb Pb16 1 0.25000000 0.00000000 0.60456000 1
Pb Pb17 1 0.75000000 0.39544000 0.00000000 1
| 0.033785
| 0
| null | 0.000455
| 2,446.797874
| 63.673698
|
[
2.5183522499999995,
5.327199995228,
10.128031161084001,
0.83945075,
0.08603800477199999,
2.078945838916,
2.51835225,
2.620580995228,
8.182434338916,
0.8394507499999998,
2.792657004772,
4.024542661084,
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11.168871261966,
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3.7819289932090006,
0.83945075,
0.7370340066519999,
8.425048006791,
2.51835225,
1.9695849933479999,
2.321559506791
] |
[
3.357803,
0,
2.05606134805869e-16,
-3.31465229486141e-16,
5.413238,
3.31465229486141e-16,
0,
0,
12.206977
] |
[
41,
41,
41,
41,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] |
mp-20948
|
NbNiP2
|
Pnma
|
Nb-Ni-P
| 16
|
# generated using pymatgen
data_NbNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35780300
_cell_length_b 5.41323800
_cell_length_c 12.20697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiP2
_chemical_formula_sum 'Nb4 Ni4 P8'
_cell_volume 221.88117696
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000000 0.98410600 0.82969200 1
Nb Nb1 1 0.25000000 0.01589400 0.17030800 1
Nb Nb2 1 0.75000000 0.48410600 0.67030800 1
Nb Nb3 1 0.25000000 0.51589400 0.32969200 1
Ni Ni4 1 0.25000000 0.51918500 0.08504200 1
Ni Ni5 1 0.25000000 0.01918500 0.41495800 1
Ni Ni6 1 0.75000000 0.48081500 0.91495800 1
Ni Ni7 1 0.75000000 0.98081500 0.58504200 1
P P8 1 0.25000000 0.69178800 0.53606900 1
P P9 1 0.75000000 0.30821200 0.46393100 1
P P10 1 0.25000000 0.19178800 0.96393100 1
P P11 1 0.75000000 0.80821200 0.03606900 1
P P12 1 0.25000000 0.63615400 0.80981700 1
P P13 1 0.75000000 0.86384600 0.30981700 1
P P14 1 0.25000000 0.13615400 0.69018300 1
P P15 1 0.75000000 0.36384600 0.19018300 1
| 0
| 0
| null | -0
| 5,720.271778
| 185.637329
|
[
3.0232206250000004,
1.7454572416633778,
4.973108473571796,
0,
0,
0,
-2.5922390622934445e-15,
3.490914483326757,
2.420007066428207,
0,
0,
3.69655777,
3.0232206250000004,
1.7454572416633778,
1.244753135427722,
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1.0415275754315825e-15,
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5.236371724990135,
1.226646448507708e-15
] |
[
6.046441250000001,
0,
1.7128174047109138e-15,
-3.023220625000002,
5.236371724990135,
3.7023774615225105e-16,
0,
0,
7.39311554
] |
[
56,
56,
56,
66,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004673943>
|
Ba3DySb2O9
|
P-3m1
|
Ba-Dy-O-Sb
| 15
|
# generated using pymatgen
data_Ba3DySb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04644125
_cell_length_b 6.04644125
_cell_length_c 7.39311554
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3DySb2O9
_chemical_formula_sum 'Ba3 Dy1 Sb2 O9'
_cell_volume 234.07649193
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32733251 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666667 0.33333333 0.67266749 1
Dy Dy3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.33333333 0.66666667 0.83163348 1
Sb Sb5 1 0.66666667 0.33333333 0.16836652 1
O O6 1 0.82573072 0.17426928 0.32412058 1
O O7 1 0.34853856 0.17426928 0.32412058 1
O O8 1 0.82573072 0.65146144 0.32412058 1
O O9 1 0.17426928 0.34853856 0.67587942 1
O O10 1 0.65146144 0.82573072 0.67587942 1
O O11 1 0.17426928 0.82573072 0.67587942 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
| 0.048128
| null | null | -0
| 2,444.160451
| 112.998123
|
[
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1.51196358172511,
3.7035392845894917,
4.400836917442454,
4.473235518655532,
1.183355316078063
] |
[
6.983460648859349,
0,
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-3.491730324429675,
6.047854326900441,
-2.4690261894526557,
0,
0,
7.40707857
] |
[
56,
56,
56,
56,
66,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004704338>
|
Ba4Dy(SbO4)3
|
Im-3m
|
Ba-Dy-O-Sb
| 20
|
# generated using pymatgen
data_Ba4Dy(SbO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40707857
_cell_length_b 7.40707857
_cell_length_c 7.40707857
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Dy(SbO4)3
_chemical_formula_sum 'Ba4 Dy1 Sb3 O12'
_cell_volume 312.83761327
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 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 1.00000000 0.50000000 1
Dy Dy4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.00000000 0.50000000 0.50000000 1
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1
Sb Sb7 1 0.50000000 0.50000000 1.00000000 1
O O8 1 0.50000000 0.25000000 0.75000000 1
O O9 1 0.00000000 0.26035991 0.26035991 1
O O10 1 0.00000000 0.73964009 0.73964009 1
O O11 1 0.50000000 0.75000000 0.25000000 1
O O12 1 0.73964009 0.00000000 0.73964009 1
O O13 1 0.26035991 0.00000000 0.26035991 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 0.26035991 0.26035991 1.00000000 1
O O18 1 0.25000000 0.75000000 0.50000000 1
O O19 1 0.73964009 0.73964009 1.00000000 1
| 0.08093
| null | null | -0
| 2,446.736882
| 115.538628
|
[
3.105727042207463e-16,
3.2376817616979734,
5.649094170000001,
2.803914655,
1.6188408808489865,
2.824547085000001,
0,
0,
2.824547085,
0.8660298101158342,
1.3070011660865426,
1.7204907754894603,
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3.928603394510542,
2.1050333754902333,
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3.453018292073989,
1.7204907754894614,
4.042918220374399,
0.09650328151688084,
1.7204907754894607
] |
[
5.60782931,
0,
1.5885687543587714e-15,
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4.85652264254696,
3.433805107328105e-16,
0,
0,
5.64909417
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[
56,
39,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005092834>
|
BaYRuO6
|
P312
|
Ba-O-Ru-Y
| 9
|
# generated using pymatgen
data_BaYRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60782931
_cell_length_b 5.60782931
_cell_length_c 5.64909417
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYRuO6
_chemical_formula_sum 'Ba1 Y1 Ru1 O6'
_cell_volume 153.85053779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1
Y Y1 1 0.33333333 0.66666667 0.50000000 1
Ru Ru2 1 0.00000000 0.00000000 0.50000000 1
O O3 1 0.71100631 0.98012915 0.69543953 1
O O4 1 0.01987085 0.28899369 0.30456047 1
O O5 1 0.26912283 0.98012915 0.30456047 1
O O6 1 0.71100631 0.73087717 0.30456047 1
O O7 1 0.01987085 0.73087717 0.69543953 1
O O8 1 0.26912283 0.28899369 0.69543953 1
| 0.070328
| null | null | 0.0065
| 3,315.776038
| 96.474236
|
[
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0.9603187455744042,
3.8236265949216066,
5.5867405575,
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4.9134489405536925,
1.8622468525,
6.164555338052006,
0.7157018887842413,
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4.625765114074569,
2.5823755323681588,
5.5867405575,
4.102681321163462
] |
[
5.629150829337934,
0,
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7.44898741,
4.561189294272716e-16,
0,
0,
10.11853318
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[
19,
19,
73,
73,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm005052604>
|
KTaCuSe4
|
P2_1/m
|
Cu-K-Se-Ta
| 14
|
# generated using pymatgen
data_KTaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79824803
_cell_length_b 7.44898741
_cell_length_c 10.11853318
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.87134572
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTaCuSe4
_chemical_formula_sum 'K2 Ta2 Cu2 Se8'
_cell_volume 424.28500707
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32074540 0.25000000 0.13897100 1
K K1 1 0.67925460 0.75000000 0.86102900 1
Ta Ta2 1 0.87285793 0.25000000 0.72914754 1
Ta Ta3 1 0.12714207 0.75000000 0.27085246 1
Cu Cu4 1 0.36989397 0.25000000 0.72580546 1
Cu Cu5 1 0.63010603 0.75000000 0.27419454 1
Se Se6 1 0.88013826 0.48927978 0.27020951 1
Se Se7 1 0.11986174 0.98927978 0.72979049 1
Se Se8 1 0.11986174 0.51072022 0.72979049 1
Se Se9 1 0.88013826 0.01072022 0.27020951 1
Se Se10 1 0.70632829 0.25000000 0.92803346 1
Se Se11 1 0.29367171 0.75000000 0.07196654 1
Se Se12 1 0.54124954 0.25000000 0.53151468 1
Se Se13 1 0.45875046 0.75000000 0.46848532 1
| 0.09274
| null | null | -0.000001
| 3,078.70122
| 13.8302
|
[
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2.4292671895140754,
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2.501992355401848,
3.0234731028005893e-17,
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2.523810752465696,
2.6621666222873253,
3.665547538348943,
1.8255668165401326,
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1.8582759046151738,
4.256788608800039,
1.1742940179111803,
3.0002584744129774,
0.4413683088000393
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[
5.003984710803696,
0,
-1.4663418411999607,
-1.1977089269762835,
4.858534379028151,
-1.4663418411999605,
0,
0,
7.6308406
] |
[
30,
30,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-643066
|
ZnH2SO5
|
C2/c
|
H-O-S-Zn
| 18
|
# generated using pymatgen
data_ZnH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21440518
_cell_length_b 5.21440518
_cell_length_c 7.63084060
_cell_angle_alpha 106.33242266
_cell_angle_beta 106.33242266
_cell_angle_gamma 98.12565155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnH2SO5
_chemical_formula_sum 'Zn2 H4 S2 O10'
_cell_volume 185.52123923
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.00000000 1
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1
H H2 1 0.45206385 0.36449071 0.29222960 1
H H3 1 0.63550929 0.54793615 0.20777040 1
H H4 1 0.54793615 0.63550929 0.70777040 1
H H5 1 0.36449071 0.45206385 0.79222960 1
S S6 1 0.08659484 0.91340516 0.25000000 1
S S7 1 0.91340516 0.08659484 0.75000000 1
O O8 1 0.17589775 0.78828473 0.40158968 1
O O9 1 0.21171527 0.82410225 0.09841032 1
O O10 1 0.82410225 0.21171527 0.59841032 1
O O11 1 0.78828473 0.17589775 0.90158968 1
O O12 1 0.77742107 0.82630431 0.16227069 1
O O13 1 0.17369569 0.22257893 0.33772931 1
O O14 1 0.22257893 0.17369569 0.83772931 1
O O15 1 0.82630431 0.77742107 0.66227069 1
O O16 1 0.61752336 0.38247664 0.25000000 1
O O17 1 0.38247664 0.61752336 0.75000000 1
| 0
| 4.2653
| null | null | 1,106.324977
| 55.298969
|
[
1.2650946993835228,
3.6223183951187594,
2.387428793859102,
4.028953608991074,
1.6855511194322863,
6.513750510112011,
2.918097201629513,
1.0430653619129695,
3.6982424920593266,
2.3759511067450845,
4.264804152638075,
5.202936811911786,
1.3910207414907376,
0.6063179346471659,
2.037928533034229,
3.9030275668838597,
4.701551579903879,
6.863250770936883,
2.6470241541872985,
2.6539347572755227,
4.450589651985556
] |
[
3.762184937630899,
0,
1.3555270661846586,
1.5318633707436982,
5.3078695145510455,
1.6470281777864542,
0,
0,
5.89862406
] |
[
60,
60,
26,
26,
14,
14,
6
] |
[
1,
1,
1
] |
mp-6638
|
Nd2Fe2Si2C
|
C2/m
|
C-Fe-Nd-Si
| 7
|
# generated using pymatgen
data_Nd2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99893600
_cell_length_b 5.76478846
_cell_length_c 5.89862406
_cell_angle_alpha 73.39901293
_cell_angle_beta 70.18574894
_cell_angle_gamma 69.70575030
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Fe2Si2C
_chemical_formula_sum 'Nd2 Fe2 Si2 C1'
_cell_volume 117.79072524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.05839300 0.68244300 0.20077100 1
Nd Nd1 1 0.94160700 0.31755700 0.79922900 1
Fe Fe2 1 0.69562400 0.19651300 0.41223900 1
Fe Fe3 1 0.30437600 0.80348700 0.58776100 1
Si Si4 1 0.32322600 0.11423000 0.23931800 1
Si Si5 1 0.67677400 0.88577000 0.76068200 1
C C6 1 0.50000000 0.50000000 0.50000000 1
| 0
| 0
| null | 0.000019
| 2,376.063214
| 110.760643
|
[
1.9707094999999997,
1.9707095,
7.656359,
1.9707094999999997,
1.9707095,
13.01282431999,
1.9707094999999997,
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2.2998936800100003,
0,
0,
0,
0,
0,
4.286826029536,
0,
0,
11.025891970464,
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0,
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0,
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0,
1.2067115406121404e-16,
0,
0,
1.971696195116,
0,
0,
13.341021804883999
] |
[
3.941419,
0,
2.413423081224281e-16,
-2.413423081224281e-16,
3.941419,
2.413423081224281e-16,
0,
0,
15.312718
] |
[
37,
20,
20,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6680
|
RbCa2Ta3O10
|
P4/mmm
|
Ca-O-Rb-Ta
| 16
|
# generated using pymatgen
data_RbCa2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94141900
_cell_length_b 3.94141900
_cell_length_c 15.31271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCa2Ta3O10
_chemical_formula_sum 'Rb1 Ca2 Ta3 O10'
_cell_volume 237.87976250
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Ca Ca1 1 0.50000000 0.50000000 0.84980500 1
Ca Ca2 1 0.50000000 0.50000000 0.15019500 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
Ta Ta4 1 0.00000000 0.00000000 0.27995200 1
Ta Ta5 1 0.00000000 0.00000000 0.72004800 1
O O6 1 0.00000000 0.00000000 0.60260500 1
O O7 1 0.00000000 0.00000000 0.39739500 1
O O8 1 0.50000000 0.00000000 0.74736100 1
O O9 1 0.00000000 0.50000000 0.74736100 1
O O10 1 0.50000000 0.00000000 0.25263900 1
O O11 1 0.00000000 0.50000000 0.25263900 1
O O12 1 0.00000000 0.50000000 0.00000000 1
O O13 1 0.50000000 0.00000000 0.00000000 1
O O14 1 0.00000000 0.00000000 0.12876200 1
O O15 1 0.00000000 0.00000000 0.87123800 1
| 0.027069
| 2.2025
| null | 0.000217
| 3,821.340959
| 99.761749
|
[
1.7437197105984596,
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5.499949564367727,
3.008107091943327,
3.5725921172277393,
0.45659079844341216,
6.156671516943327,
2.4131282734792205,
3.180527487695003,
1.5742822125,
5.279624609698907,
2.7760128751161353,
4.7228466375,
0.7060957810080525,
3.0590467657002476,
1.5742822125,
2.4005192422900534,
2.897493597110891,
4.7228466375,
3.5852011484169055
] |
[
5.956540362811139,
0,
-1.7151664392930415,
-3.8558793449854765e-16,
6.29712885,
3.8558793449854765e-16,
0,
0,
7.70088683
] |
[
37,
37,
20,
20,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005050162>
|
RbCaTaO4
|
P2_1/m
|
Ca-O-Rb-Ta
| 14
|
# generated using pymatgen
data_RbCaTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19856185
_cell_length_b 6.29712885
_cell_length_c 7.70088683
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.06358318
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCaTaO4
_chemical_formula_sum 'Rb2 Ca2 Ta2 O8'
_cell_volume 288.85335123
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29274035 0.25000000 0.06469361 1
Rb Rb1 1 0.70725965 0.75000000 0.93530639 1
Ca Ca2 1 0.18522634 0.25000000 0.53925960 1
Ca Ca3 1 0.81477366 0.75000000 0.46074040 1
Ta Ta4 1 0.72028565 0.25000000 0.65036688 1
Ta Ta5 1 0.27971435 0.75000000 0.34963312 1
O O6 1 0.07665369 0.52230498 0.33042975 1
O O7 1 0.92334631 0.02230498 0.66957025 1
O O8 1 0.92334631 0.47769502 0.66957025 1
O O9 1 0.07665369 0.97769502 0.33042975 1
O O10 1 0.53395550 0.25000000 0.80451087 1
O O11 1 0.46604450 0.75000000 0.19548913 1
O O12 1 0.51356099 0.25000000 0.42610181 1
O O13 1 0.48643901 0.75000000 0.57389819 1
| 0.085573
| null | null | 0
| 3,977.077204
| 52.568974
|
[
4.362310801724977,
0.8437779650994272,
2.500973921274615,
-1.6092925442219794,
4.1414845517453385,
2.500973921274615,
1.376509128751499,
2.492631258422383,
2.500973921274615,
2.8800977450176304,
1.662302484688275,
-0.8723423337253854,
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3.3229600321564914,
5.874290176274615,
0,
0,
0,
-0.7425041383333219,
1.7248027707145823,
0.8180751837970622,
0.6305779509152193,
1.1418727841992884,
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3.49552239583632,
3.2604597461301834,
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3.8433897326454773,
-0.16015136881963518,
0.8977492876311062,
4.6950315006916,
4.183872658752168
] |
[
5.890253687859341,
0,
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-3.1372354303563426,
4.985262516844766,
-0.8723423337253853,
0,
0,
6.74663251
] |
[
37,
37,
37,
20,
20,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004624568>
|
Rb3Ca2TaO6
|
C2/m
|
Ca-O-Rb-Ta
| 12
|
# generated using pymatgen
data_Rb3Ca2TaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95449995
_cell_length_b 5.95449995
_cell_length_c 6.74663251
_cell_angle_alpha 98.42422923
_cell_angle_beta 98.42422923
_cell_angle_gamma 119.98152239
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Ca2TaO6
_chemical_formula_sum 'Rb3 Ca2 Ta1 O6'
_cell_volume 198.11122695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83074553 0.16925447 0.50000000 1
Rb Rb1 1 0.16925447 0.83074553 0.50000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Ca Ca3 1 0.66655668 0.33344332 0.00000000 1
Ca Ca4 1 0.33344332 0.66655668 0.00000000 1
Ta Ta5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.65401967 0.94178220 0.82648020 1
O O7 1 0.77095032 0.77095032 0.17563041 1
O O8 1 0.34598033 0.05821780 0.17351980 1
O O9 1 0.94178220 0.65401967 0.82648020 1
O O10 1 0.22904968 0.22904968 0.82436959 1
O O11 1 0.05821780 0.34598033 0.17351980 1
| 0.060591
| null | null | 0.00005
| 4,197.533785
| 76.012871
|
[
-1.530493850757336,
4.107394528990576,
6.0005033659777425,
4.302031472924997,
0.840015743870625,
6.0005033659777425,
2.8195806301444977,
1.6704842227671963,
2.5563081209777425,
-0.04804300797683594,
3.2769260500940054,
2.5563081209777425,
0,
0,
3.444195245,
0.630410233677843,
1.1253313111352434,
1.8907408627683626,
3.5184547898643865,
3.2376922455704693,
0.8731313250729248,
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3.8220789617259583,
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0.9234328215621435,
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1.7097180272907313,
4.239180266332489,
1.8481048006055179,
0.25598756653761084,
4.239180266332488
] |
[
5.801524926432687,
0,
-0.8878871240222576,
-3.0299873042650245,
4.947410272861202,
-0.8878871240222574,
0,
0,
6.88839049
] |
[
37,
37,
20,
20,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004581501>
|
Rb2Ca2TaO6
|
C2/m
|
Ca-O-Rb-Ta
| 11
|
# generated using pymatgen
data_Rb2Ca2TaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86907446
_cell_length_b 5.86907446
_cell_length_c 6.88839049
_cell_angle_alpha 98.70124543
_cell_angle_beta 98.70124543
_cell_angle_gamma 119.17213101
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ca2TaO6
_chemical_formula_sum 'Rb2 Ca2 Ta1 O6'
_cell_volume 197.71419348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16978898 0.83021102 0.00000000 1
Rb Rb1 1 0.83021102 0.16978898 0.00000000 1
Ca Ca2 1 0.66235179 0.33764821 0.50000000 1
Ca Ca3 1 0.33764821 0.66235179 0.50000000 1
Ta Ta4 1 1.00000000 1.00000000 0.50000000 1
O O5 1 0.77254134 0.77254134 0.66688066 1
O O6 1 0.34557838 0.05174173 0.66662244 1
O O7 1 0.22745866 0.22745866 0.33311934 1
O O8 1 0.05174173 0.34557838 0.66662244 1
O O9 1 0.65442162 0.94825827 0.33337756 1
O O10 1 0.94825827 0.65442162 0.33337756 1
| 0.07094
| null | null | 0.005086
| 3,905.786902
| 72.414116
|
[
0,
0,
0,
1.9423256641825448,
2.051047917350133,
1.3299696693349365,
0.9849782550479595,
1.0401127532833345,
4.222632006027244
] |
[
3.095746636850718,
0,
-0.7221190879513721,
-0.16844271762021312,
3.0911606706334673,
-0.7221190871080876,
0,
0,
6.996839850421642
] |
[
12,
48,
48
] |
[
1,
1,
1
] |
alex<agm003160281>
|
MgCd2
|
I4/mmm
|
Cd-Mg
| 3
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17885250
_cell_length_b 3.17885250
_cell_length_c 6.99683985
_cell_angle_alpha 103.13012924
_cell_angle_beta 103.13012924
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg1 Cd2'
_cell_volume 66.95591061
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.66352032 0.66352032 0.32704065 1
Cd Cd2 1 0.33647968 0.33647968 0.67295935 1
| 0.070935
| null | null | -0.000172
| 1,221.951454
| 44.599453
|
[
0.8985432499999998,
3.2041069158749997,
2.3715662991700004,
0.89854325,
0.137594415875,
1.18723870083,
2.6956297499999997,
5.995430584125,
5.93037129917,
2.69562975,
2.928918084125,
4.7460437008300005,
2.69562975,
2.15108492245,
0.4765951656000003,
0.8985432499999999,
0.91542757755,
4.0354001656000005,
2.6956297499999997,
5.21759742245,
3.0822098344000004,
0.8985432499999998,
3.98194007755,
6.6410148344,
0.8985432499999997,
4.796264737975,
4.43018552186,
0.8985432499999999,
1.7297522379749999,
6.24622947814,
2.69562975,
1.3367602620249999,
2.6874244781400005,
2.6956297499999997,
4.403272762025,
0.8713805218600004
] |
[
3.594173,
0,
2.20079623001592e-16,
-3.755394717670348e-16,
6.133025,
3.755394717670348e-16,
0,
0,
7.11761
] |
[
41,
41,
41,
41,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] |
mp-20932
|
NbNiP
|
Pnma
|
Nb-Ni-P
| 12
|
# generated using pymatgen
data_NbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59417300
_cell_length_b 6.13302500
_cell_length_c 7.11761000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiP
_chemical_formula_sum 'Nb4 Ni4 P4'
_cell_volume 156.89456525
_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 0.52243500 0.33319700 1
Nb Nb1 1 0.25000000 0.02243500 0.16680300 1
Nb Nb2 1 0.75000000 0.97756500 0.83319700 1
Nb Nb3 1 0.75000000 0.47756500 0.66680300 1
Ni Ni4 1 0.75000000 0.35073800 0.06696000 1
Ni Ni5 1 0.25000000 0.14926200 0.56696000 1
Ni Ni6 1 0.75000000 0.85073800 0.43304000 1
Ni Ni7 1 0.25000000 0.64926200 0.93304000 1
P P8 1 0.25000000 0.78203900 0.62242600 1
P P9 1 0.25000000 0.28203900 0.87757400 1
P P10 1 0.75000000 0.21796100 0.37757400 1
P P11 1 0.75000000 0.71796100 0.12242600 1
| 0
| 0
| 217.782771
| -0
| 5,825.501431
| 223.20816
|
[
1.9632519549999998,
1.963251955,
5.56202531,
1.9632519549999998,
1.963251955,
2.4042902226105336e-16,
0,
0,
2.2019982558745785,
0,
0,
8.922052364125422,
0,
0,
0,
-1.2021451113052668e-16,
1.963251955,
1.8069858881305274,
1.963251955,
0,
1.8069858881305274,
-1.2021451113052668e-16,
1.963251955,
9.317064731869472,
1.963251955,
0,
9.317064731869472,
0,
0,
4.016916482021215,
0,
0,
7.107134137978784
] |
[
3.92650391,
0,
2.4042902226105336e-16,
-2.4042902226105336e-16,
3.92650391,
2.4042902226105336e-16,
0,
0,
11.12405062
] |
[
37,
20,
73,
73,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002175475>
|
RbCaTa2O7
|
P4/mmm
|
Ca-O-Rb-Ta
| 11
|
# generated using pymatgen
data_RbCaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92650391
_cell_length_b 3.92650391
_cell_length_c 11.12405062
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCaTa2O7
_chemical_formula_sum 'Rb1 Ca1 Ta2 O7'
_cell_volume 171.50430477
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
Ca Ca1 1 0.50000000 0.50000000 0.00000000 1
Ta Ta2 1 0.00000000 0.00000000 0.19794932 1
Ta Ta3 1 0.00000000 0.00000000 0.80205068 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.00000000 0.50000000 0.16243956 1
O O6 1 0.50000000 0.00000000 0.16243956 1
O O7 1 0.00000000 0.50000000 0.83756044 1
O O8 1 0.50000000 0.00000000 0.83756044 1
O O9 1 0.00000000 0.00000000 0.36110196 1
O O10 1 0.00000000 0.00000000 0.63889804 1
| 0.066465
| null | null | 0.0058
| 3,947.070213
| 92.574135
|
[
5.223747534115106,
3.6937473045792966,
9.047796135,
1.7412491780383692,
1.2312491015264337,
3.0159320450000013,
0,
0,
0,
3.4824983560767375,
2.462498203052865,
6.031864090000001,
2.658654167474732,
3.627589827856079,
7.4588040821790305,
4.306342544678743,
1.297406578249651,
7.4588040821790305,
2.658654167474731,
3.627589827856079,
4.6049240978209705,
5.130186733280748,
3.6275898278560796,
6.031864090000001,
4.306342544678743,
1.297406578249651,
4.6049240978209705,
1.8348099788727255,
1.297406578249651,
6.031864089999999
] |
[
5.223747534115106,
0,
3.0159320450000013,
1.7412491780383683,
4.924996406105729,
3.0159320450000004,
0,
0,
6.031864089999999
] |
[
56,
56,
39,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6492
|
Ba2YSbO6
|
Fm-3m
|
Ba-O-Sb-Y
| 10
|
# generated using pymatgen
data_Ba2YSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03186409
_cell_length_b 6.03186409
_cell_length_c 6.03186409
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YSbO6
_chemical_formula_sum 'Ba2 Y1 Sb1 O6'
_cell_volume 155.18139232
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.26343300 0.73656700 0.26343300 1
O O5 1 0.26343300 0.73656700 0.73656700 1
O O6 1 0.73656700 0.26343300 0.26343300 1
O O7 1 0.73656700 0.73656700 0.26343300 1
O O8 1 0.73656700 0.26343300 0.73656700 1
O O9 1 0.26343300 0.26343300 0.73656700 1
| 0
| 3.5377
| null | 0
| 2,279.037632
| 122.195496
|
[
1.7411536289278875,
1.231497297718008,
3.013706217418706,
5.221320622198864,
3.69297810941387,
9.03741413785891,
0,
0,
0,
3.481237125563376,
2.462237703565939,
6.025560177638808,
5.081623842258343,
3.692495707802987,
6.025601454694748,
4.32688069716278,
1.363055249156585,
4.5587755024400085,
4.37497115901009,
1.2987455891645219,
7.412029787421728,
2.587503092116661,
3.625729817967356,
4.639090567855888,
2.635593553963971,
3.5614201579752933,
7.492344852837608,
1.880850408868409,
1.2319796993288905,
6.025518900582868
] |
[
5.22274863144235,
0,
3.011234522638808,
1.7397256196844018,
4.924475407131878,
3.011234522638808,
0,
0,
6.02865131
] |
[
56,
56,
39,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002175376>
|
Ba2YSbO6
|
R-3
|
Ba-O-Sb-Y
| 10
|
# generated using pymatgen
data_Ba2YSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02865131
_cell_length_b 6.02865131
_cell_length_c 6.02865131
_cell_angle_alpha 60.03391683
_cell_angle_beta 60.03391683
_cell_angle_gamma 60.03391683
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YSbO6
_chemical_formula_sum 'Ba2 Y1 Sb1 O6'
_cell_volume 155.05267465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74992315 0.74992315 0.74992315 1
Ba Ba1 1 0.25007685 0.25007685 0.25007685 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.25017481 0.27679197 0.73626722 1
O O5 1 0.72320803 0.26373278 0.74982519 1
O O6 1 0.73626722 0.25017481 0.27679197 1
O O7 1 0.26373278 0.74982519 0.72320803 1
O O8 1 0.27679197 0.73626722 0.25017481 1
O O9 1 0.74982519 0.72320803 0.26373278 1
| 0.000206
| null | null | 0
| 2,279.037632
| 122.151024
|
[
4.795266817638533,
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[
4.867598507135041,
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[
59,
59,
25,
32,
8,
8,
8,
8,
8,
8
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[
1,
1,
1
] |
alex<agm002299250>
|
Pr2MnGeO6
|
R-3
|
Ge-Mn-O-Pr
| 10
|
# generated using pymatgen
data_Pr2MnGeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52793212
_cell_length_b 5.54134622
_cell_length_c 5.55352994
_cell_angle_alpha 61.79781225
_cell_angle_beta 61.70829716
_cell_angle_gamma 61.85757181
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2MnGeO6
_chemical_formula_sum 'Pr2 Mn1 Ge1 O6'
_cell_volume 125.10818383
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74673271 0.74453133 0.74213806 1
Pr Pr1 1 0.25326729 0.25546867 0.25786194 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.81627751 0.65429464 0.28204070 1
O O5 1 0.64955976 0.27725397 0.81929672 1
O O6 1 0.27028550 0.81643466 0.65353993 1
O O7 1 0.72971450 0.18356534 0.34646007 1
O O8 1 0.35044024 0.72274603 0.18070328 1
O O9 1 0.18372249 0.34570536 0.71795930 1
| 0.008281
| null | null | 0.039965
| 2,292.34986
| 128.838364
|
[
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3.659373890586416,
8.96359881,
1.7250453952871025,
1.2197912968621378,
2.9878662699999996,
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0,
0,
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[
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[
56,
56,
20,
76,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6739
|
Ba2CaOsO6
|
Fm-3m
|
Ba-Ca-O-Os
| 10
|
# generated using pymatgen
data_Ba2CaOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97573254
_cell_length_b 5.97573254
_cell_length_c 5.97573254
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaOsO6
_chemical_formula_sum 'Ba2 Ca1 Os1 O6'
_cell_volume 150.88930402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.77025300 0.22974700 0.22974700 1
O O5 1 0.77025300 0.22974700 0.77025300 1
O O6 1 0.77025300 0.77025300 0.22974700 1
O O7 1 0.22974700 0.77025300 0.77025300 1
O O8 1 0.22974700 0.77025300 0.22974700 1
O O9 1 0.22974700 0.22974700 0.77025300 1
| 0
| 0
| null | 0.013257
| 4,111.619706
| 115.17202
|
[
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0,
0,
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0,
3.60516541,
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] |
[
5.881840020000001,
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[
56,
56,
56,
20,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004674180>
|
Ba3CaOs2O9
|
P-3m1
|
Ba-Ca-O-Os
| 15
|
# generated using pymatgen
data_Ba3CaOs2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88184002
_cell_length_b 5.88184002
_cell_length_c 7.21033082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3CaOs2O9
_chemical_formula_sum 'Ba3 Ca1 Os2 O9'
_cell_volume 216.02909097
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34344244 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.66666667 0.33333333 0.65655756 1
Ca Ca3 1 0.00000000 0.00000000 0.50000000 1
Os Os4 1 0.33333333 0.66666667 0.84829255 1
Os Os5 1 0.66666667 0.33333333 0.15170745 1
O O6 1 0.82060047 0.17939953 0.31175071 1
O O7 1 0.35879906 0.17939953 0.31175071 1
O O8 1 0.82060047 0.64120094 0.31175071 1
O O9 1 0.17939953 0.35879906 0.68824929 1
O O10 1 0.64120094 0.82060047 0.68824929 1
O O11 1 0.17939953 0.82060047 0.68824929 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
| null | null | 0.000057
| 4,651.094055
| 131.040817
|
[
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[
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[
57,
1,
1,
1,
6,
6,
6,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-642729
|
LaH3(CO2)3
|
R3m
|
C-H-La-O
| 13
|
# generated using pymatgen
data_LaH3(CO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16814137
_cell_length_b 6.42243873
_cell_length_c 6.42243873
_cell_angle_alpha 115.45490339
_cell_angle_beta 102.49369774
_cell_angle_gamma 102.49369774
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaH3(CO2)3
_chemical_formula_sum 'La1 H3 C3 O6'
_cell_volume 141.92444782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00243000 1.00000000 0.00000000 1
H H1 1 0.38292800 1.00000000 0.51382200 1
H H2 1 0.86910600 0.48617800 0.48617800 1
H H3 1 0.38292800 0.51382200 0.00000000 1
C C4 1 0.61530900 1.00000000 0.45711100 1
C C5 1 0.15819800 0.54288900 0.54288900 1
C C6 1 0.61530900 0.45711100 0.00000000 1
O O7 1 0.88419800 1.00000000 0.59379000 1
O O8 1 0.29040800 0.40621000 0.40621000 1
O O9 1 0.88419800 0.59379000 1.00000000 1
O O10 1 0.59131400 1.00000000 0.25495300 1
O O11 1 0.33636100 0.74504700 0.74504700 1
O O12 1 0.59131400 0.25495300 0.00000000 1
| 0.083088
| 4.0317
| null | 0.000002
| 1,832.997195
| 27.413925
|
[
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[
6.574070293739865,
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6.169772371398737,
3.657025074131632,
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[
57,
57,
57,
57,
57,
57,
57,
57,
1,
1,
1,
6,
6,
6,
8
] |
[
1,
1,
1
] |
alex<agm004682406>
|
La8H3C3O
|
R-3m
|
C-H-La-O
| 15
|
# generated using pymatgen
data_La8H3C3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52278091
_cell_length_b 7.52278091
_cell_length_c 7.73746850
_cell_angle_alpha 60.91367925
_cell_angle_beta 60.91367925
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La8H3C3O
_chemical_formula_sum 'La8 H3 C3 O1'
_cell_volume 313.83572505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75534566 0.75534566 0.73396303 1
La La1 1 0.24465434 0.24465434 0.26603697 1
La La2 1 0.25786314 0.25786314 0.72361630 1
La La3 1 0.74213686 0.74213686 0.27638370 1
La La4 1 0.76065742 0.25786314 0.72361630 1
La La5 1 0.23934258 0.74213686 0.27638370 1
La La6 1 0.25786314 0.76065742 0.72361630 1
La La7 1 0.74213686 0.23934258 0.27638370 1
H H8 1 0.50000000 0.50000000 0.00000000 1
H H9 1 0.00000000 0.50000000 1.00000000 1
H H10 1 0.50000000 0.00000000 1.00000000 1
C C11 1 0.00000000 0.00000000 0.50000000 1
C C12 1 0.50000000 1.00000000 0.50000000 1
C C13 1 0.00000000 0.50000000 0.50000000 1
O O14 1 0.50000000 0.50000000 0.50000000 1
| 0.070977
| null | null | -0.000187
| 2,983.706028
| 61.911461
|
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[
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[
57,
57,
57,
57,
57,
57,
1,
1,
1,
6,
6,
8
] |
[
1,
1,
1
] |
alex<agm004624224>
|
La6H3C2O
|
C2/m
|
C-H-La-O
| 12
|
# generated using pymatgen
data_La6H3C2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49516345
_cell_length_b 6.50277059
_cell_length_c 6.62913914
_cell_angle_alpha 80.62445356
_cell_angle_beta 70.96223148
_cell_angle_gamma 60.03869019
_symmetry_Int_Tables_number 1
_chemical_formula_structural La6H3C2O
_chemical_formula_sum 'La6 H3 C2 O1'
_cell_volume 229.30675826
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.92406344 0.66660678 0.22867854 1
La La1 1 0.74292051 0.00000000 0.76971825 1
La La2 1 0.07593656 0.33339322 0.77132146 1
La La3 1 0.59067022 0.33339322 0.22867854 1
La La4 1 0.25707949 0.00000000 0.23028175 1
La La5 1 0.40932978 0.66660678 0.77132146 1
H H6 1 0.17696359 0.64607282 0.50000000 1
H H7 1 0.82303641 0.35392718 0.50000000 1
H H8 1 0.50000000 0.00000000 0.50000000 1
C C9 1 0.33464255 0.33071490 0.00000000 1
C C10 1 0.66535745 0.66928510 0.00000000 1
O O11 1 0.00000000 0.00000000 0.00000000 1
| 0.062811
| null | null | -0.000003
| 2,980.870515
| 57.054291
|
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[
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[
57,
57,
57,
57,
1,
6,
8,
8
] |
[
1,
1,
1
] |
alex<agm004853900>
|
La4HCO2
|
P2/m
|
C-H-La-O
| 8
|
# generated using pymatgen
data_La4HCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77561169
_cell_length_b 6.40399009
_cell_length_c 6.45171433
_cell_angle_alpha 108.48664226
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4HCO2
_chemical_formula_sum 'La4 H1 C1 O2'
_cell_volume 147.94610993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.25156627 0.74431226 1
La La1 1 0.00000000 0.74843373 0.25568774 1
La La2 1 0.50000000 0.26726410 0.26606804 1
La La3 1 0.50000000 0.73273590 0.73393196 1
H H4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
O O7 1 0.50000000 0.50000000 0.00000000 1
| 0.086103
| null | null | 0.000004
| 2,909.17493
| 75.304932
|
[
3.49138983,
1.0617221399995627,
1.8389566899999996,
1.745694915,
2.1174623525599814e-33,
1.0689298449712805e-16,
1.7456949149999998,
2.123444279999126,
-6.040385458483399e-16
] |
[
3.49138983,
0,
2.137859689942561e-16,
-1.9503519305015144e-16,
3.1851664199986893,
-1.8389566900000012,
0,
0,
3.6779133799999997
] |
[
41,
28,
15
] |
[
1,
1,
1
] |
alex<agm002305609>
|
NbNiP
|
P-6m2
|
Nb-Ni-P
| 3
|
# generated using pymatgen
data_NbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49138983
_cell_length_b 3.67791338
_cell_length_c 3.67791338
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiP
_chemical_formula_sum 'Nb1 Ni1 P1'
_cell_volume 40.90081567
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 1
Ni Ni1 1 0.50000000 0.00000000 0.00000000 1
P P2 1 0.50000000 0.33333333 0.66666667 1
| 0.085216
| null | null | 0.000004
| 5,825.501431
| 204.56398
|
[
1.87832206,
1.4664297202069578,
0.9961091222597642,
1.8783220599999997,
4.635800878709002,
3.535633642158584,
-9.553300493567008e-17,
1.5601723697344227,
4.5218588944090685,
-2.781208535954032e-16,
4.542058229181537,
0.009883870009278662,
1.87832206,
0,
3.29588151,
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3.05111529945798,
2.265871382209174,
1.8783220599999997,
3.05111529945798,
-1.030010127790826,
0,
0,
0
] |
[
3.75664412,
0,
2.3002810985468626e-16,
-3.736538585310733e-16,
6.10223059891596,
-2.0600202555816525,
0,
0,
6.59176302
] |
[
57,
57,
57,
57,
1,
1,
6,
8
] |
[
1,
1,
1
] |
alex<agm004811617>
|
La4H2CO
|
P2/m
|
C-H-La-O
| 8
|
# generated using pymatgen
data_La4H2CO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75664412
_cell_length_b 6.44056688
_cell_length_c 6.59176302
_cell_angle_alpha 108.65390014
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4H2CO
_chemical_formula_sum 'La4 H2 C1 O1'
_cell_volume 151.10897380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.24031044 0.22621467 1
La La1 1 0.50000000 0.75968956 0.77378533 1
La La2 1 0.00000000 0.25567247 0.76588757 1
La La3 1 0.00000000 0.74432753 0.23411243 1
H H4 1 0.50000000 0.00000000 0.50000000 1
H H5 1 0.00000000 0.50000000 0.50000000 1
C C6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
| 0.085955
| null | null | 0.000003
| 2,975.218867
| 60.650589
|
[
0,
0,
0,
2.931199175,
1.6923286327346592,
4.805963308510001,
-2.1695232092315105e-16,
3.3846572654693183,
2.388538691490001,
0,
0,
3.597251,
2.931199175,
1.6923286327346592,
1.289967014098002,
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3.3846572654693183,
5.904534985902001,
4.919544771029294e-16,
1.7392738290067182,
4.847605086086,
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1.5062553200572504,
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3.337712069197258,
2.346896913914002,
4.3967987625,
2.5384929491019883,
1.8401664786379724e-15,
1.4655995875,
2.5384929491019883,
7.194502000000001,
-1.3322676295501878e-15,
5.076985898203977,
1.1893095158685198e-15
] |
[
5.862398350000001,
0,
1.660682294271617e-15,
-2.931199175000002,
5.076985898203977,
3.5896836873271127e-16,
0,
0,
7.194502
] |
[
56,
56,
56,
12,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6474
|
Ba3MgNb2O9
|
P-3m1
|
Ba-Mg-Nb-O
| 15
|
# generated using pymatgen
data_Ba3MgNb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86239835
_cell_length_b 5.86239835
_cell_length_c 7.19450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3MgNb2O9
_chemical_formula_sum 'Ba3 Mg1 Nb2 O9'
_cell_volume 214.13222037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ba Ba1 1 0.33333333 0.66666667 0.33199500 1
Ba Ba2 1 0.66666667 0.33333333 0.66800500 1
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1
Nb Nb4 1 0.33333333 0.66666667 0.82070100 1
Nb Nb5 1 0.66666667 0.33333333 0.17929900 1
O O6 1 0.82871000 0.17129000 0.32620700 1
O O7 1 0.34258000 0.17129000 0.32620700 1
O O8 1 0.82871000 0.65742000 0.32620700 1
O O9 1 0.17129000 0.34258000 0.67379300 1
O O10 1 0.65742000 0.82871000 0.67379300 1
O O11 1 0.17129000 0.82871000 0.67379300 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
| 2.6589
| null | 0.000047
| 3,481.114088
| 125.976646
|
[
0.7007393223398812,
0.7100093159302604,
4.082604739998221,
2.8863830116058597,
2.924566614500615,
2.1171533602172303,
0.7061963299598406,
3.5253037090145627,
2.2095247201693007,
3.5157188973791387,
0.7524627112699929,
2.2095247201693007,
2.731241440609098,
2.7673726949016095,
6.216214094920522,
3.9220748453357763,
3.973959487053678,
2.591550788498672,
1.5023213354430203,
3.290407703682669,
2.8289210751036817,
3.2703809929310896,
1.545432111888651,
2.8289210751036817
] |
[
4.464488412523198,
0,
1.105617200170988,
-0.05866954747263377,
4.464102896411917,
1.105617200170988,
0,
0,
6.07025798
] |
[
19,
15,
1,
1,
16,
8,
8,
8
] |
[
1,
1,
1
] |
mp-643033
|
KPH2SO3
|
Cm
|
H-K-O-P-S
| 8
|
# generated using pymatgen
data_KPH2SO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59935280
_cell_length_b 4.59935280
_cell_length_c 6.07025798
_cell_angle_alpha 76.09071271
_cell_angle_beta 76.09071271
_cell_angle_gamma 87.39769775
_symmetry_Int_Tables_number 1
_chemical_formula_structural KPH2SO3
_chemical_formula_sum 'K1 P1 H2 S1 O3'
_cell_volume 120.97985118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15904860 0.15904860 0.61462149 1
P P1 1 0.65512975 0.65512975 0.11012842 1
H H2 1 0.16855855 0.78970037 0.18945771 1
H H3 1 0.78970037 0.16855855 0.18945771 1
S S4 1 0.61991687 0.61991687 0.79822515 1
O O5 1 0.89020338 0.89020338 0.10264843 1
O O6 1 0.34619097 0.73708151 0.26872604 1
O O7 1 0.73708151 0.34619097 0.26872604 1
| 0
| 4.4789
| null | null | 3,300.61066
| 23.080149
|
[
0.06949511521627919,
1.9129912903293587,
3.9191056346360003,
4.656137885168839,
4.5906627066631,
7.872638634636001,
-0.029156952255960506,
1.8076190882700869,
7.570912903142,
4.7547899526410795,
4.696034908722371,
3.6173799031420004,
3.4387360558444597,
0.07531231328517267,
2.0732168910680002,
1.286896944540659,
6.428341683707285,
6.026749891068001,
2.7064475272684296,
0.05791503884321784,
3.5568987553080005,
2.019185473116689,
6.44573895814924,
7.510431755308001,
1.4752164440558093,
3.2222678910798983,
1.7495016090280004,
3.2504165563293097,
3.28138610591256,
5.703034609028,
3.5932048453431045,
0.06931594429994563,
3.0674988123040006,
1.132428155042014,
6.434338052692513,
7.021031812304001,
3.3135048494231496,
6.487284299882028,
0.49757584924800063,
1.4121281509619694,
0.01636969711043002,
4.451108849248
] |
[
4.860775,
0,
2.976366272562738e-16,
-0.13514199961488135,
6.503653996992458,
3.983199186121304e-16,
0,
0,
7.907066
] |
[
47,
47,
47,
47,
1,
1,
1,
1,
53,
53,
8,
8,
9,
9
] |
[
1,
1,
1
] |
mp-690687
|
Ag2H2IOF
|
P2_1
|
Ag-F-H-I-O
| 14
|
# generated using pymatgen
data_Ag2H2IOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86077500
_cell_length_b 6.50505793
_cell_length_c 7.90706600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.19040036
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2H2IOF
_chemical_formula_sum 'Ag4 H4 I2 O2 F2'
_cell_volume 249.96448633
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.02247500 0.29414100 0.49564600 1
Ag Ag1 1 0.97752500 0.70585900 0.99564600 1
Ag Ag2 1 0.00172900 0.27793900 0.95748700 1
Ag Ag3 1 0.99827100 0.72206100 0.45748700 1
H H4 1 0.70776800 0.01158000 0.26219800 1
H H5 1 0.29223200 0.98842000 0.76219800 1
H H6 1 0.55704100 0.00890500 0.44983800 1
H H7 1 0.44295900 0.99109500 0.94983800 1
I I8 1 0.31726900 0.49545500 0.22125800 1
I I9 1 0.68273100 0.50454500 0.72125800 1
O O10 1 0.73952100 0.01065800 0.38794400 1
O O11 1 0.26047900 0.98934200 0.88794400 1
F F12 1 0.70941500 0.99748300 0.06292800 1
F F13 1 0.29058500 0.00251700 0.56292800 1
| 0.039878
| 1.4591
| null | null | 2,509.461525
| 15.819552
|
[
4.908974719939311,
1.8570733915554818,
3.754173518297991,
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4.668297091496748,
7.685142113297991,
0.026294650219380215,
1.8546428868116596,
7.645404816584226,
4.842000650457657,
4.670727596240571,
3.7144362215842275,
3.4514541921031934,
0.008279977352240144,
2.0520818846410402,
1.4168411085738437,
6.51709050569999,
5.983050479641041,
2.693016360300281,
0.001386902242467921,
3.526901817300049,
2.1752789403767565,
6.5239835808097615,
7.45787041230005,
1.4962100598246257,
3.2735007168332495,
1.797603163803385,
3.3720852408524116,
3.25186976621898,
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3.586434566249663,
0.004582702436542751,
3.052731324967447,
1.2818607344273742,
6.520787780615687,
6.983699919967447,
3.5229559152539625,
0.0019247232776810855,
0.4777698444169283,
1.3453393854230749,
6.523445759774549,
4.408738439416929
] |
[
4.92711743,
0,
3.0169892948363167e-16,
-0.058822129322962866,
6.52537048305223,
3.9957993749710097e-16,
0,
0,
7.86193719
] |
[
47,
47,
47,
47,
1,
1,
1,
1,
53,
53,
8,
8,
9,
9
] |
[
1,
1,
1
] |
alex<agm003216257>
|
Ag2H2IOF
|
Pmc2_1
|
Ag-F-H-I-O
| 14
|
# generated using pymatgen
data_Ag2H2IOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92711743
_cell_length_b 6.52563560
_cell_length_c 7.86193719
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.51647159
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2H2IOF
_chemical_formula_sum 'Ag4 H4 I2 O2 F2'
_cell_volume 252.77123865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.99971538 0.28459279 0.47751253 1
Ag Ag1 1 0.00028462 0.71540721 0.97751253 1
Ag Ag2 1 0.00872987 0.28422032 0.97245814 1
Ag Ag3 1 0.99127013 0.71577968 0.47245814 1
H H4 1 0.70051686 0.00126889 0.26101479 1
H H5 1 0.29948314 0.99873111 0.76101479 1
H H6 1 0.54657290 0.00021254 0.44860468 1
H H7 1 0.45342710 0.99978746 0.94860468 1
I I8 1 0.30965745 0.50165745 0.22864634 1
I I9 1 0.69034255 0.49834255 0.72864634 1
O O10 1 0.72790550 0.00070229 0.38829251 1
O O11 1 0.27209450 0.99929771 0.88829251 1
F F12 1 0.71501711 0.00029496 0.06076999 1
F F13 1 0.28498289 0.99970504 0.56076999 1
| 0.038411
| null | null | -0
| 2,509.461525
| 16.210251
|
[
0.44739907827882114,
0.7336462907498319,
4.908464458857463,
0.4473990782788216,
2.2864187944201495,
1.2131446138574626,
1.2929387139648014,
5.306483879590131,
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4.7736142984520455,
3.7537113759198153,
2.468211123325499,
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6.040130170339964,
1.7763568394002505e-15,
3.480675584487245,
3.020065085169982,
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5.433006486268243,
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2.4129414010982604,
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3.627188769241703,
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5.333411352705129,
1.4816076900033714,
4.5034781119333855,
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4.501672775173352,
2.2979586397059997,
2.131868546715839,
0.6071236840717208,
-0.3096912178522073,
2.5524559809673546,
4.558522480336593,
1.0568759528279719,
5.333411352705128,
1.5384573951666105,
0.8081582669333857
] |
[
6.961351168974489,
0,
-2.482165373756053,
-3.4806755844872446,
6.040130170339964,
-2.4542371581219724,
0,
0,
7.39063969
] |
[
66,
66,
66,
66,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675209
|
Dy2PbS4
|
I-42d
|
Dy-Pb-S
| 14
|
# generated using pymatgen
data_Dy2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39063969
_cell_length_b 7.39063969
_cell_length_c 7.39063969
_cell_angle_alpha 109.62439094
_cell_angle_beta 109.39468981
_cell_angle_gamma 109.39468981
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2PbS4
_chemical_formula_sum 'Dy4 Pb2 S8'
_cell_volume 310.75767951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.62146200 0.99646200 0.87500000 1
Dy Dy1 1 0.12146200 0.12500000 0.74646200 1
Dy Dy2 1 0.37853800 0.25353800 0.37500000 1
Dy Dy3 1 0.87853800 0.62500000 0.00353800 1
Pb Pb4 1 0.00000000 0.50000000 0.50000000 1
Pb Pb5 1 0.50000000 0.75000000 0.25000000 1
S S6 1 0.24529400 0.88879300 0.98930800 1
S S7 1 0.25470600 0.89349900 0.49401400 1
S S8 1 0.74529400 0.23930800 0.63879300 1
S S9 1 0.10051500 0.35650100 0.11120700 1
S S10 1 0.39948500 0.50598600 0.76069200 1
S S11 1 0.75470600 0.74401400 0.64349900 1
S S12 1 0.89948500 0.01069200 0.25598600 1
S S13 1 0.60051500 0.36120700 0.10650100 1
| 0.067599
| 2.0231
| null | 0.000004
| 2,284.347273
| 54.51503
|
[
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1.7712025815193133,
5.895862393596285,
1.9842845940964122,
4.757532885944076,
12.710711558596286,
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1.7712025815193133,
0.9189867714037158,
1.9842845940964122,
4.757532885944076,
7.733835936403716,
1.98428461458141,
1.3765015459604109,
10.222273747500001,
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5.152233921502978,
3.4074245825000005,
1.9842845943350276,
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1.53362892135373,
1.9842845943350276,
3.5011839024694478,
5.281220243646271,
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12.09606940864627,
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10.222273747500001,
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0.6343414699725254,
3.4074245825,
1.984284595,
0,
1.215023888932076e-16,
1.984284595,
0,
6.814849165
] |
[
3.96856919,
0,
2.430047777864152e-16,
-1.9842845962399884,
6.528735467463389,
4.178261399778512e-16,
0,
0,
13.62969833
] |
[
66,
66,
66,
66,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003450394>
|
Dy2PbS4
|
Cmcm
|
Dy-Pb-S
| 14
|
# generated using pymatgen
data_Dy2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96856919
_cell_length_b 6.82361870
_cell_length_c 13.62969833
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.90564874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2PbS4
_chemical_formula_sum 'Dy4 Pb2 S8'
_cell_volume 353.14191851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.13564668 0.27129336 0.43257468 1
Dy Dy1 1 0.86435332 0.72870664 0.93257468 1
Dy Dy2 1 0.13564668 0.27129336 0.06742532 1
Dy Dy3 1 0.86435332 0.72870664 0.56742532 1
Pb Pb4 1 0.60541870 0.21083739 0.75000000 1
Pb Pb5 1 0.39458130 0.78916261 0.25000000 1
S S6 1 0.76813645 0.53627290 0.11252112 1
S S7 1 0.76813645 0.53627290 0.38747888 1
S S8 1 0.23186355 0.46372710 0.88747888 1
S S9 1 0.23186355 0.46372710 0.61252112 1
S S10 1 0.95141927 0.90283854 0.75000000 1
S S11 1 0.04858073 0.09716146 0.25000000 1
S S12 1 0.50000000 0.00000000 0.00000000 1
S S13 1 0.50000000 0.00000000 0.50000000 1
| 0.005896
| null | null | 0
| 2,284.347273
| 41.925156
|
[
1.0090456274999997,
4.662430559153599,
8.066215016899683,
3.0271368824999993,
5.931971534794069,
-0.0317828938487446,
1.0090456274999995,
7.165497582124312,
3.3888238881216264,
3.0271368825,
3.428904511823356,
4.645608234929313,
1.0090456275,
1.6885671651635774,
0.43585505343173947,
3.0271368824999993,
8.90583492878409,
7.5985770696192,
1.0090456275,
0.40350931038424764,
7.708060043058466,
3.0271368824999993,
10.19089278356342,
0.326372079992473,
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5.094772852668587,
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1.0090456274999995,
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0.599800958708788,
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4.944789243604706,
3.0271368824999993,
9.207429693121274,
3.0896428794462323,
1.0090456274999995,
8.436615322628427,
5.827732113264712,
3.0271368825,
2.1577867713192425,
2.206700009786226
] |
[
4.03618251,
0,
2.4714489958230147e-16,
-6.487200306616514e-16,
10.594402093947668,
-3.4379070969490617,
0,
0,
11.47233922
] |
[
66,
66,
66,
66,
66,
66,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003568889>
|
Dy3PbS6
|
P2_1/m
|
Dy-Pb-S
| 20
|
# generated using pymatgen
data_Dy3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03618251
_cell_length_b 11.13824766
_cell_length_c 11.47233922
_cell_angle_alpha 107.97836232
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3PbS6
_chemical_formula_sum 'Dy6 Pb2 S12'
_cell_volume 490.56801411
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.44008435 0.83498090 1
Dy Dy1 1 0.75000000 0.55991565 0.16501910 1
Dy Dy2 1 0.25000000 0.67634752 0.49807138 1
Dy Dy3 1 0.75000000 0.32365248 0.50192862 1
Dy Dy4 1 0.25000000 0.15938296 0.08575399 1
Dy Dy5 1 0.75000000 0.84061704 0.91424601 1
Pb Pb6 1 0.25000000 0.03808703 0.68329567 1
Pb Pb7 1 0.75000000 0.96191297 0.31670433 1
S S8 1 0.25000000 0.48089291 0.61351676 1
S S9 1 0.75000000 0.51910709 0.38648324 1
S S10 1 0.25000000 0.91430305 0.08270084 1
S S11 1 0.75000000 0.08569695 0.91729916 1
S S12 1 0.25000000 0.39436576 0.05861033 1
S S13 1 0.75000000 0.60563424 0.94138967 1
S S14 1 0.25000000 0.72424162 0.26931529 1
S S15 1 0.75000000 0.27575838 0.73068471 1
S S16 1 0.25000000 0.13091559 0.47024977 1
S S17 1 0.75000000 0.86908441 0.52975023 1
S S18 1 0.25000000 0.79632765 0.74661605 1
S S19 1 0.75000000 0.20367235 0.25338395 1
| 0.093445
| null | null | 0.000436
| 2,340.912422
| 51.653126
|
[
0.4839200727787758,
0.7620301177663734,
5.194001956850321,
1.3626802202028925,
5.643199080908694,
-3.890829965584117,
0.483920072778776,
2.4405844815711606,
1.2741894418503215,
5.055880806166232,
3.9646447171039063,
2.6353265319482935,
3.6932005859633388,
1.3407392878042218e-16,
2.606343982532411,
3.6932005859633383,
3.2026145993375335,
-1.3134685324675897,
-3.185662495437328,
5.78153281591248,
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2.6300278536803146,
4.817878893430214,
1.0926801132026662,
0.5075380905260117,
3.826310982100121,
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5.603992398329637,
1.5873503052448537,
4.718184646605202,
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4.789964904582387,
2.4061486456702568,
2.338043415354053,
0.6236963827625872,
-0.2928333485697837,
5.603992398329638,
1.6152642940926796,
0.7983721316052026,
2.3380434153540524,
2.578918216574946,
3.626979166430215
] |
[
7.3864011719266776,
0,
-2.626937064935178,
-3.693200585963339,
6.405229198675067,
-2.606343982532412,
0,
0,
7.83962503
] |
[
60,
60,
60,
60,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-675100
|
Nd2PbSe4
|
I-42d
|
Nd-Pb-Se
| 14
|
# generated using pymatgen
data_Nd2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83962503
_cell_length_b 7.83962503
_cell_length_c 7.83962503
_cell_angle_alpha 109.57767822
_cell_angle_beta 109.41801808
_cell_angle_gamma 109.41801808
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2PbSe4
_chemical_formula_sum 'Nd4 Pb2 Se8'
_cell_volume 370.90514407
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.61897000 0.99397000 0.87500000 1
Nd Nd1 1 0.38103000 0.25603000 0.37500000 1
Nd Nd2 1 0.11897000 0.12500000 0.74397000 1
Nd Nd3 1 0.88103000 0.62500000 0.00603000 1
Pb Pb4 1 0.00000000 0.50000000 0.50000000 1
Pb Pb5 1 0.50000000 0.75000000 0.25000000 1
Se Se6 1 0.24782100 0.88260100 0.97997400 1
Se Se7 1 0.90262700 0.02002600 0.26784700 1
Se Se8 1 0.74782100 0.22997400 0.63260100 1
Se Se9 1 0.09737300 0.36522000 0.11739900 1
Se Se10 1 0.40262700 0.51784700 0.77002600 1
Se Se11 1 0.75217900 0.73215300 0.63478000 1
Se Se12 1 0.59737300 0.36739900 0.11522000 1
Se Se13 1 0.25217900 0.88478000 0.48215300 1
| 0.024809
| 1.459
| null | -0.000001
| 2,301.048891
| 39.517067
|
[
5.245276132455103e-10,
1.8901322700312344,
6.280185669570213,
2.114370601410228,
5.081749149114449,
13.563143779570213,
5.245276132455103e-10,
1.8901322700312344,
1.0027724404297875,
2.114370601410228,
5.081749149114449,
8.285730550429788,
2.1143706215621436,
1.507836891200756,
10.924437165,
-1.9627387325188414e-8,
5.464044527944927,
3.6414790550000005,
2.1143705799059695,
3.7824988189008626,
1.693240858324772,
2.1143705799059695,
3.7824988189008626,
5.589717251675229,
2.2028786554642262e-8,
3.1893826002448207,
12.87267536167523,
2.2028786554642262e-8,
3.1893826002448207,
8.976198968324772,
2.1143705806402564,
6.4284998835000735,
10.924437165,
2.1294498937146948e-8,
0.5433815356456096,
3.641479055,
2.1143706,
0,
1.2946785937506343e-16,
2.1143706,
0,
7.28295811
] |
[
4.2287412,
0,
2.5893571875012686e-16,
-2.114370598065244,
6.971881419145683,
4.461047806867475e-16,
0,
0,
14.56591622
] |
[
60,
60,
60,
60,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003453357>
|
Nd2PbSe4
|
Cmcm
|
Nd-Pb-Se
| 14
|
# generated using pymatgen
data_Nd2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22874120
_cell_length_b 7.28544395
_cell_length_c 14.56591622
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.87103761
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2PbSe4
_chemical_formula_sum 'Nd4 Pb2 Se8'
_cell_volume 429.43645250
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.13555396 0.27110792 0.43115624 1
Nd Nd1 1 0.86444604 0.72889208 0.93115624 1
Nd Nd2 1 0.13555396 0.27110792 0.06884376 1
Nd Nd3 1 0.86444604 0.72889208 0.56884376 1
Pb Pb4 1 0.60813702 0.21627403 0.75000000 1
Pb Pb5 1 0.39186298 0.78372597 0.25000000 1
Se Se6 1 0.77126815 0.54253631 0.11624678 1
Se Se7 1 0.77126815 0.54253631 0.38375322 1
Se Se8 1 0.22873185 0.45746369 0.88375322 1
Se Se9 1 0.22873185 0.45746369 0.61624678 1
Se Se10 1 0.96103049 0.92206099 0.75000000 1
Se Se11 1 0.03896951 0.07793901 0.25000000 1
Se Se12 1 0.50000000 0.00000000 0.00000000 1
Se Se13 1 0.50000000 0.00000000 0.50000000 1
| 0.046152
| null | null | 0.000068
| 2,301.048891
| 32.281334
|
[
0.9804353594546558,
2.7728951716275128,
2.485618551274323,
1.998799533317117,
0.8959149916957106,
4.871410783758046,
1.0341667174882752,
0.04891374784118959,
2.344200907353238,
3.3767590281993556,
2.9118985061300022,
6.310770168347232,
2.047050043055078,
3.595018182000161,
4.744418400629315,
2.957227208309454,
1.04392767792804,
2.3488878709785754
] |
[
3.364046997366183,
0,
1.2781631133257403,
1.6744430093879261,
4.735707347886571,
0.6590329434138146,
0,
0,
5.066064339140795
] |
[
41,
41,
28,
28,
15,
15
] |
[
1,
1,
1
] |
alex<agm003610340>
|
NbNiP
|
Imm2
|
Nb-Ni-P
| 6
|
# generated using pymatgen
data_NbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59868214
_cell_length_b 5.06606434
_cell_length_c 5.06606434
_cell_angle_alpha 82.98026134
_cell_angle_beta 69.19580970
_cell_angle_gamma 69.19580970
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiP
_chemical_formula_sum 'Nb2 Ni2 P2'
_cell_volume 80.70819093
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.58552925 0.41447075 0.41447075 1
Nb Nb1 1 0.68918293 0.81081707 0.81081707 1
Ni Ni2 1 0.31260507 0.98967129 0.38511857 1
Ni Ni3 1 0.31260507 0.38511857 0.98967129 1
P P4 1 0.98978384 0.24086986 0.77956246 1
P P5 1 0.98978384 0.77956246 0.24086986 1
| 0.087366
| null | null | -0.000008
| 5,825.501431
| 212.928909
|
[
1.560322874245697,
0.9539950251310163,
2.4678826607615902,
4.576647008142756,
2.7982019296228238,
7.754496513275471,
3.0684849411942263,
1.8760984773769203,
5.11118958701853,
0,
0,
0
] |
[
4.215547926436105,
0,
1.2534558770185302,
1.921421955952348,
3.7521969547538405,
1.2534558770185302,
0,
0,
7.71546742
] |
[
60,
60,
82,
34
] |
[
1,
1,
1
] |
alex<agm001943364>
|
Nd2PbSe
|
R-3m
|
Nd-Pb-Se
| 4
|
# generated using pymatgen
data_Nd2PbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39795361
_cell_length_b 4.39795361
_cell_length_c 7.71546742
_cell_angle_alpha 73.44062001
_cell_angle_beta 73.44062001
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2PbSe
_chemical_formula_sum 'Nd2 Pb1 Se1'
_cell_volume 122.03991574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.74575028 0.74575028 0.76274917 1
Nd Nd1 1 0.25424972 0.25424972 0.23725083 1
Pb Pb2 1 0.50000000 0.50000000 0.50000000 1
Se Se3 1 0.00000000 0.00000000 0.00000000 1
| 0.022314
| null | null | 0.000041
| 2,466.369439
| 57.290726
|
[
1.4210176989480146,
0.8474186879212064,
1.819508581984921,
3.711236974832694,
2.2131825452319305,
7.942770784832696,
2.5661273368903545,
1.5303006165765685,
4.881139683408809,
0,
0,
0
] |
[
3.4787164915394198,
0,
0.7727142684088083,
1.6535381822412893,
3.060601233153137,
0.7727142684088083,
0,
0,
8.21685083
] |
[
64,
64,
49,
7
] |
[
1,
1,
1
] |
alex<agm001970332>
|
Gd2InN
|
R-3m
|
Gd-In-N
| 4
|
# generated using pymatgen
data_Gd2InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56350330
_cell_length_b 3.56350330
_cell_length_c 8.21685083
_cell_angle_alpha 77.47643213
_cell_angle_beta 77.47643213
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2InN
_chemical_formula_sum 'Gd2 In1 N1'
_cell_volume 87.48451460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.72312019 0.72312019 0.83063942 1
Gd Gd1 1 0.27687981 0.27687981 0.16936058 1
In In2 1 0.50000000 0.50000000 0.50000000 1
N N3 1 0.00000000 0.00000000 0.00000000 1
| 0.070059
| null | null | 0.167733
| 2,732.961529
| 89.500328
|
[
2.4056702897159807,
1.481358037969466,
3.9362687623280888,
0,
0,
0,
1.2084119216102045,
0.7441130735611935,
1.9504751874564124,
3.602928657821757,
2.2186030023777388,
5.922062337199765
] |
[
3.3178574859571683,
0,
1.0477834573280886,
1.4934830934747931,
2.962716075938932,
1.0477834573280886,
0,
0,
5.77697061
] |
[
64,
49,
7,
7
] |
[
1,
1,
1
] |
alex<agm001970331>
|
GdInN2
|
R-3m
|
Gd-In-N
| 4
|
# generated using pymatgen
data_GdInN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47937185
_cell_length_b 3.47937185
_cell_length_c 5.77697061
_cell_angle_alpha 72.47381940
_cell_angle_beta 72.47381940
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdInN2
_chemical_formula_sum 'Gd1 In1 N2'
_cell_volume 56.78686840
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.74884091 0.74884091 0.75347728 1
N N3 1 0.25115909 0.25115909 0.24652272 1
| 0.091768
| null | null | 0.123268
| 2,436.397924
| 154.769989
|
[
0.21083207038085222,
3.97042036511357,
0.5458220306444415,
1.9800564041292135,
2.6469469100757133,
3.8961761901463654,
3.7492807378775748,
1.3234734550378566,
0.545822030644441,
0,
0,
0,
1.484617108072258,
0.021395324813080163,
5.93168306083281,
-0.3987223367408192,
1.430232923578755,
5.93168306083281,
4.358835144999246,
3.8636608965726715,
-4.8400389995439275,
2.475495700186168,
5.272498495338347,
-4.8400389995439275,
0.6694169542933391,
0.894879123152201,
1.3172181663517906,
3.2906958539650875,
4.3990146969992265,
-0.2255741050629075
] |
[
5.518505071625936,
0,
-2.8045321288574825,
-1.558392263367509,
5.2938938201514265,
-2.8045321288574825,
0,
0,
6.700708319003848
] |
[
55,
55,
55,
25,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003579154>
|
Cs3MnH6
|
I4/mmm
|
Cs-H-Mn
| 10
|
# generated using pymatgen
data_Cs3MnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19025837
_cell_length_b 6.19025837
_cell_length_c 6.70070832
_cell_angle_alpha 116.93990718
_cell_angle_beta 116.93990718
_cell_angle_gamma 91.09844860
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3MnH6
_chemical_formula_sum 'Cs3 Mn1 H6'
_cell_volume 195.75703852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Cs Cs1 1 0.50000000 0.50000000 0.00000000 1
Cs Cs2 1 0.75000000 0.25000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.00404151 0.27016653 1.00000000 1
H H5 1 0.27016653 0.00404151 1.00000000 1
H H6 1 0.72983347 0.99595849 1.00000000 1
H H7 1 0.99595849 0.72983347 0.00000000 1
H H8 1 0.83096014 0.83096014 0.66192027 1
H H9 1 0.16903986 0.16903986 0.33807973 1
| 0.02949
| null | null | 0.010275
| 5,491.375398
| 16.263966
|
[
0.5182472883158327,
1.0007095506320849,
1.7696004840196782,
3.148496746473732,
4.641003063665263,
1.1556871834841966,
2.845309216485683,
2.6834090680745843,
4.421077267159391,
0.8214348183038815,
2.958303546222763,
-1.4957895996555162,
3.0386045482878004,
1.9667134855289328,
3.0280265379952827,
1.9943721505980871,
4.126488407735662,
-1.6651828071335315,
3.8731269472736236,
3.895796691503377,
3.852162084431706,
1.4681282634150858,
3.2430425872143878,
3.6732037075402566,
0.6281394865017644,
3.6749991287684143,
-0.1027388704914087,
1.6723718841914772,
1.5152242065616854,
4.590470474637406,
4.127262125690273,
1.7459159227939713,
4.993493953822666,
2.1986157713744787,
2.39867002708296,
-0.7479160400363821
] |
[
4.333645038174332,
0,
-0.9649530382066309,
-0.6669010033847672,
5.641712614297348,
-2.9950807032466216,
0,
0,
6.885321408957128
] |
[
55,
55,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002340368>
|
CsMnH4
|
C2/m
|
Cs-H-Mn
| 12
|
# generated using pymatgen
data_CsMnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43977631
_cell_length_b 6.42216370
_cell_length_c 6.88532141
_cell_angle_alpha 117.79868235
_cell_angle_beta 102.55300565
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnH4
_chemical_formula_sum 'Cs2 Mn2 H8'
_cell_volume 168.34046161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85311669 0.82262308 0.64524617 1
Cs Cs1 1 0.14688331 0.17737692 0.35475383 1
Mn Mn2 1 0.27024198 0.52436268 0.04872536 1
Mn Mn3 1 0.72975802 0.47563732 0.95127464 1
H H4 1 0.24518790 0.65139779 0.30279558 1
H H5 1 0.42723503 0.57483300 0.84340822 1
H H6 1 0.00000000 0.69053441 0.00000000 1
H H7 1 0.57276497 0.73142478 0.15659178 1
H H8 1 0.75481210 0.34860221 0.69720442 1
H H9 1 0.57276497 0.42516700 0.15659178 1
H H10 1 0.00000000 0.30946559 0.00000000 1
H H11 1 0.42723503 0.26857522 0.84340822 1
| 0.019021
| null | null | 0
| 4,771.638131
| 31.681631
|
[
0.04191655663787443,
3.898319906762203,
-0.07178372878719456,
1.8705792840823794,
1.2898146890074282,
3.168772507909012,
2.0043786086839033,
5.057067955618951,
2.9396359759203348,
4.8523459133754665,
0.9945705564049143,
2.130286757895831,
1.3095952929765533,
0.9945705564049145,
0.06157411596347688,
0.5107477228684625,
4.325015903565955,
3.1932299492932845,
-3.0320028975304516,
4.325015903565955,
1.12451730736093,
2.7206117437536927,
4.035393569238642,
1.7130589577616713
] |
[
5.549578218655981,
0,
-3.1316558332097966,
-3.65732545488901,
5.21701043550955,
-0.10890040339241307,
0,
0,
6.37221207
] |
[
55,
55,
25,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003470462>
|
Cs2MnH5
|
I4mm
|
Cs-H-Mn
| 8
|
# generated using pymatgen
data_Cs2MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37221207
_cell_length_b 6.37221207
_cell_length_c 6.37221207
_cell_angle_alpha 90.97922624
_cell_angle_beta 119.43626306
_cell_angle_gamma 119.43626306
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MnH5
_chemical_formula_sum 'Cs2 Mn1 H5'
_cell_volume 184.48960564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75276747 0.25276747 1
Cs Cs1 1 0.50000000 0.25276747 0.75276747 1
Mn Mn2 1 0.00000000 0.03065788 0.03065788 1
H H3 1 1.00000000 0.80936006 0.17097810 1
H H4 1 0.36161804 0.17097810 0.17097810 1
H H5 1 0.63838196 0.80936006 0.80936006 1
H H6 1 0.00000000 0.17097810 0.80936006 1
H H7 1 0.00000000 0.22649310 0.22649310 1
| 0.003876
| null | null | 0.021677
| 5,280.621839
| 11.506388
|
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