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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
1.8984479149999998,
1.898447915,
1.8984479150000002,
0,
0,
1.898447915,
-1.1624640812263583e-16,
1.898447915,
1.1624640812263583e-16,
1.898447915,
0,
1.1624640812263583e-16,
0,
0,
0
] |
[
3.79689583,
0,
2.3249281624527166e-16,
-2.3249281624527166e-16,
3.79689583,
2.3249281624527166e-16,
0,
0,
3.79689583
] |
[
63,
1,
1,
1,
46
] |
[
1,
1,
1
] |
mp-644246
|
EuH3Pd
|
Pm-3m
|
Eu-H-Pd
| 5
|
# generated using pymatgen
data_EuH3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79689583
_cell_length_b 3.79689583
_cell_length_c 3.79689583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuH3Pd
_chemical_formula_sum 'Eu1 H3 Pd1'
_cell_volume 54.73763697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
H H1 1 0.00000000 0.00000000 0.50000000 1
H H2 1 0.00000000 0.50000000 0.00000000 1
H H3 1 0.50000000 0.00000000 0.00000000 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
| 0
| 0
| null | null | 5,118.151279
| 62.226616
|
[
1.8584849999999997,
1.92426586588998,
3.3577290255762025,
-2.319474382116871e-16,
3.787989130795556,
0.07771672544794704,
1.8584849999999997,
4.935402563792902,
-1.8043503004361043,
1.8584849999999997,
4.886705625363665,
1.9649396449371799,
1.858485,
1.578738926900895,
0.034970086673934975,
-4.7775084591558596e-17,
0.7802263415838995,
5.21024867421923,
-4.9336894689959104e-17,
0.8057326361251158,
1.5498276569681408,
-2.512953493481517e-16,
4.103964498549514,
3.3682277954078055,
1.8584849999999997,
5.196917469501684,
-0.8654503927379065,
1.8584849999999997,
3.928856930605053,
1.7738532016298707,
1.8584849999999997,
2.2556030438739807,
-0.6673756643959338,
-3.0569044631753914e-17,
0.4992303846796851,
4.277340662389905,
-1.0843762828640331e-16,
1.770920862438081,
1.6808492698760986,
-2.119132085622069e-16,
3.4608053311330114,
4.101749311477647
] |
[
3.71697,
0,
2.275987706513369e-16,
-3.483850319876222e-16,
5.689559344460483,
-3.19734581659826,
0,
0,
6.57270054
] |
[
60,
60,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-673303
|
Nd(HO)3
|
Pm
|
H-Nd-O
| 14
|
# generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71697000
_cell_length_b 6.52641600
_cell_length_c 6.57270054
_cell_angle_alpha 119.33455910
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(HO)3
_chemical_formula_sum 'Nd2 H6 O6'
_cell_volume 138.99895438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.33821000 0.67538500 1
Nd Nd1 1 0.00000000 0.66577900 0.33569800 1
H H2 1 0.50000000 0.86744900 0.14745600 1
H H3 1 0.50000000 0.85889000 0.71676900 1
H H4 1 0.50000000 0.27748000 0.14030300 1
H H5 1 0.00000000 0.13713300 0.85942000 1
H H6 1 0.00000000 0.14161600 0.30468800 1
H H7 1 0.00000000 0.72131500 0.86334700 1
O O8 1 0.50000000 0.91341300 0.31266400 1
O O9 1 0.50000000 0.69053800 0.60580000 1
O O10 1 0.50000000 0.39644600 0.09131700 1
O O11 1 0.00000000 0.08774500 0.69345800 1
O O12 1 0.00000000 0.31125800 0.40714600 1
O O13 1 0.00000000 0.60827300 0.91995800 1
| 0.004032
| 3.7306
| null | -0.000002
| 2,450.836506
| 66.882645
|
[
0.9273604999999998,
3.826999939305305,
0.056582176083783596,
2.7820815000000003,
1.877915559230535,
3.327498997739097,
0.9273604999999998,
4.078472614480765,
3.296134062106446,
0.9273605,
0.8422451996263387,
1.424858426870541,
0.9273605,
0.8370936609311609,
5.329062970279729,
2.7820815000000003,
1.6264428840550753,
0.08794711171643421,
2.7820815,
4.862670298909501,
1.9592227469523391,
2.7820815,
4.867821837604679,
-1.9449817964568488,
0.9273604999999998,
3.422333168247662,
2.5807805913103055,
0.9273605,
0.4935607643558282,
2.3343488921040367,
0.9273604999999999,
1.7710567870274603,
5.061571067595071,
2.7820815000000003,
2.282582330288178,
0.8033005825125752,
2.7820815,
5.211354734180012,
1.0497322817188437,
2.7820815,
3.933858711508379,
-1.6774898937721896
] |
[
3.709442,
0,
2.2713781359613784e-16,
-3.4932532523440213e-16,
5.70491549853584,
-3.16163167617712,
0,
0,
6.54571285
] |
[
60,
60,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-625403
|
Nd(HO)3
|
P2_1/m
|
H-Nd-O
| 14
|
# generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70944200
_cell_length_b 6.52242100
_cell_length_c 6.54571285
_cell_angle_alpha 118.99497051
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(HO)3
_chemical_formula_sum 'Nd2 H6 O6'
_cell_volume 138.52072326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.67082500 0.33265800 1
Nd Nd1 1 0.75000000 0.32917500 0.66734200 1
H H2 1 0.25000000 0.71490500 0.84886100 1
H H3 1 0.25000000 0.14763500 0.28898700 1
H H4 1 0.25000000 0.14673200 0.88500300 1
H H5 1 0.75000000 0.28509500 0.15113900 1
H H6 1 0.75000000 0.85236500 0.71101300 1
H H7 1 0.75000000 0.85326800 0.11499700 1
O O8 1 0.25000000 0.59989200 0.68402300 1
O O9 1 0.25000000 0.08651500 0.39841000 1
O O10 1 0.25000000 0.31044400 0.92321200 1
O O11 1 0.75000000 0.40010800 0.31597700 1
O O12 1 0.75000000 0.91348500 0.60159000 1
O O13 1 0.75000000 0.68955600 0.07678800 1
| 0.001076
| 3.5864
| null | 0.000001
| 2,450.836506
| 65.077774
|
[
0.9344725399999998,
3.761060137393896,
0.0032992593610151537,
2.8034176200000003,
1.8787672842380427,
3.2573274322412398,
0.9344725399999998,
4.072991885901808,
3.2298662086155163,
0.93447254,
0.7604830712653542,
1.3692726222858567,
0.93447254,
0.807250832574769,
5.177356856693485,
2.8034176200000003,
1.5668355357301313,
0.031021127624598622,
2.80341762,
4.879344350366584,
1.8916147139542578,
2.80341762,
4.83257658905717,
-1.9164695204533697,
0.9344725399999998,
3.4163318336585333,
2.5111037831122522,
0.93447254,
0.4647654882049894,
2.2968446818070194,
0.9344725399999999,
1.7571101721381006,
4.963755210635814,
2.8034176200000003,
2.2234955879734053,
0.7497835531278627,
2.80341762,
5.175061933426949,
0.9640426544330951,
2.80341762,
3.882717249493838,
-1.7028678743956989
] |
[
3.73789016,
0,
2.2887976100041942e-16,
-3.4533982998225116e-16,
5.639827421631939,
-3.2481771237598855,
0,
0,
6.50906446
] |
[
60,
60,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-625397
|
Nd(HO)3
|
P6_3/m
|
H-Nd-O
| 14
|
# generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73789016
_cell_length_b 6.50832605
_cell_length_c 6.50906446
_cell_angle_alpha 119.93916980
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(HO)3
_chemical_formula_sum 'Nd2 H6 O6'
_cell_volume 137.21794862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.66687504 0.33329329 1
Nd Nd1 1 0.75000000 0.33312496 0.66670671 1
H H2 1 0.25000000 0.72218378 0.85659730 1
H H3 1 0.25000000 0.13484155 0.27765309 1
H H4 1 0.25000000 0.14313396 0.86683445 1
H H5 1 0.75000000 0.27781622 0.14340270 1
H H6 1 0.75000000 0.86515845 0.72234691 1
H H7 1 0.75000000 0.85686604 0.13316555 1
O O8 1 0.25000000 0.60575113 0.68806981 1
O O9 1 0.25000000 0.08240775 0.39399205 1
O O10 1 0.25000000 0.31155389 0.91806395 1
O O11 1 0.75000000 0.39424887 0.31193019 1
O O12 1 0.75000000 0.91759225 0.60600795 1
O O13 1 0.75000000 0.68844611 0.08193605 1
| 0
| 3.7396
| 63.958238
| null | 2,450.836506
| 68.014679
|
[
0.9180468170389998,
1.3768869995397734,
3.9510452046908293,
2.844361317039,
2.8013093388210786,
1.106273094662603,
2.329719429961,
0.1863057747275104,
6.06000254280947,
0.40340492996099975,
3.9918905636333415,
-1.0026842434560375,
2.852020343491,
1.0163587938952923,
2.6400068465341207,
0.9257058434909997,
3.1618375444655595,
2.417311452819312,
2.840670498457,
0.9665129115786474,
5.724170185732435,
0.9143559984569997,
3.211683426782205,
-0.666851886379002
] |
[
3.852629,
0,
2.359054886576134e-16,
-2.5584073859914046e-16,
4.178196338360852,
-1.236005800646568,
0,
0,
6.2933241
] |
[
60,
60,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-625359
|
NdHO2
|
P2_1
|
H-Nd-O
| 8
|
# generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85262900
_cell_length_b 4.35718200
_cell_length_c 6.29332410
_cell_angle_alpha 106.47941910
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHO2
_chemical_formula_sum 'Nd2 H2 O4'
_cell_volume 101.30389220
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23829100 0.32954100 0.69253700 1
Nd Nd1 1 0.73829100 0.67045900 0.30746300 1
H H2 1 0.60470900 0.04459000 0.97168300 1
H H3 1 0.10470900 0.95541000 0.02831700 1
O O4 1 0.74027900 0.24325300 0.46726800 1
O O5 1 0.24027900 0.75674700 0.53273200 1
O O6 1 0.73733300 0.23132300 0.95499400 1
O O7 1 0.23733300 0.76867700 0.04500600 1
| 0.002614
| 4.1593
| null | 0
| 2,627.936323
| 64.486176
|
[
2.8914630299999997,
2.816811492994529,
1.0085798367527705,
0.9638210099999999,
1.4084057464972646,
3.879687165390524,
0.9638210099999998,
4.118453351727833,
-0.9409079250900144,
2.8914630299999997,
0.10676388776396092,
5.82917492723331,
0.9638210099999998,
3.220887411386179,
2.343334917582164,
2.8914630299999997,
1.0043298281056152,
2.5449320845611307,
0.9638210099999998,
3.179755935611864,
-0.6827709526901875,
2.8914630299999997,
1.0454613038799303,
5.571037954833482
] |
[
3.85528404,
0,
2.3606806296949383e-16,
-2.5871993840229206e-16,
4.225217239491794,
-1.413547707856706,
0,
0,
6.30181471
] |
[
60,
60,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002153997>
|
NdHO2
|
P2_1/m
|
H-Nd-O
| 8
|
# generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85528404
_cell_length_b 4.45539873
_cell_length_c 6.30181471
_cell_angle_alpha 108.49768040
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHO2
_chemical_formula_sum 'Nd2 H2 O4'
_cell_volume 102.65285990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.66669348 0.30958463 1
Nd Nd1 1 0.25000000 0.33330652 0.69041537 1
H H2 1 0.25000000 0.97473174 0.06933271 1
H H3 1 0.75000000 0.02526826 0.93066729 1
O O4 1 0.25000000 0.76230102 0.54284106 1
O O5 1 0.75000000 0.23769898 0.45715894 1
O O6 1 0.25000000 0.75256626 0.06046153 1
O O7 1 0.75000000 0.24743374 0.93953847 1
| 0
| null | null | -0
| 2,627.936323
| 66.637276
|
[
1.297691542962556,
3.1097222625278413,
6.21288378570221,
3.300787841534514,
0.6776249079806181,
2.8758596757022095,
0.49003702308589747,
1.8311039708391257,
3.813067018354774,
1.8910783241120068,
0.13000310800679823,
7.150091128354774,
1.0100788813335322,
1.048839158546309,
3.3712991321928,
3.6482662815093625,
2.9338006081400803,
5.777113734512429,
1.2229868145519276,
0.7903329541707461,
6.7083232421928,
3.5786385854512894,
3.0183403956214816,
2.4400896245124284
] |
[
3.9857739734419493,
0,
1.2393343112245983,
0.7639132719076149,
3.9118832651768414,
1.2393343112245983,
0,
0,
6.67404822
] |
[
60,
60,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002153999>
|
NdHO2
|
Cc
|
H-Nd-O
| 8
|
# generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17400811
_cell_length_b 4.17400811
_cell_length_c 6.67404822
_cell_angle_alpha 72.72747029
_cell_angle_beta 72.72747029
_cell_angle_gamma 74.75642541
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHO2
_chemical_formula_sum 'Nd2 H2 O4'
_cell_volume 104.06097558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20505750 0.82677783 0.24888105 1
Nd Nd1 1 0.82677783 0.20505750 0.74888105 1
H H2 1 0.53191242 0.96676713 0.52176501 1
H H3 1 0.96676713 0.53191242 0.02176501 1
O O4 1 0.73188383 0.79796612 0.58216873 1
O O5 1 0.25002859 0.22841757 0.41693561 1
O O6 1 0.79796612 0.73188383 0.08216873 1
O O7 1 0.22841757 0.25002859 0.91693561 1
| 0.07734
| null | null | -0
| 2,627.936323
| 61.914059
|
[
3.253499375,
3.253499375,
3.2534993750000005,
0,
0,
0,
-9.96096898905416e-17,
1.6267496875,
3.253499375,
-2.988290696716248e-16,
4.8802490625,
3.2534993750000005,
3.253499375,
0,
4.8802490625,
4.8802490625,
3.253499375,
4.98048449452708e-16,
3.253499375,
0,
1.6267496875000003,
1.6267496874999998,
3.253499375,
2.988290696716248e-16,
1.6267496875,
0,
3.253499375,
-1.992193797810832e-16,
3.253499375,
1.6267496875000003,
3.2534993749999996,
4.8802490625,
4.98048449452708e-16,
4.8802490625,
0,
3.2534993750000005,
-1.992193797810832e-16,
3.253499375,
4.8802490625,
3.253499375,
1.6267496875,
2.988290696716248e-16
] |
[
6.50699875,
0,
3.984387595621664e-16,
-3.984387595621664e-16,
6.50699875,
3.984387595621664e-16,
0,
0,
6.50699875
] |
[
37,
37,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm005400707>
|
Rb(CuS)3
|
Pm-3n
|
Cu-Rb-S
| 14
|
# generated using pymatgen
data_Rb(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50699875
_cell_length_b 6.50699875
_cell_length_c 6.50699875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(CuS)3
_chemical_formula_sum 'Rb2 Cu6 S6'
_cell_volume 275.51304734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.00000000 0.25000000 0.50000000 1
Cu Cu3 1 0.00000000 0.75000000 0.50000000 1
Cu Cu4 1 0.50000000 0.00000000 0.75000000 1
Cu Cu5 1 0.75000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.25000000 1
Cu Cu7 1 0.25000000 0.50000000 0.00000000 1
S S8 1 0.25000000 0.00000000 0.50000000 1
S S9 1 0.00000000 0.50000000 0.25000000 1
S S10 1 0.50000000 0.75000000 0.00000000 1
S S11 1 0.75000000 0.00000000 0.50000000 1
S S12 1 0.00000000 0.50000000 0.75000000 1
S S13 1 0.50000000 0.25000000 0.00000000 1
| 0
| null | null | -0.000014
| 2,403.85946
| 61.068432
|
[
0.9393152124999999,
1.955646492719963,
3.9563111610727786,
0.9393152125,
0.6871014672800367,
9.527589656072777,
2.8179456375000003,
3.3298494272800365,
7.1862458289272215,
2.8179456375,
4.598394452719964,
1.6149673339272217,
0.9393152125,
0.8605230282318096,
6.733107675345515,
0.9393152124999999,
1.7822249317681904,
1.1618291803455147,
2.8179456375,
4.42497289176819,
4.409449314654485,
2.8179456375000003,
3.5032709882318094,
9.980727809654484,
0.9393152124999997,
4.624759774887944,
7.640092871984631,
0.9393152124999998,
3.303484105112056,
2.0688143769846317,
2.8179456375000003,
0.6607361451120559,
3.5024641180153684,
2.8179456375000003,
1.982011814887944,
9.073742613015368,
0.9393152124999999,
1.8094872025937951,
6.410522962120691,
0.9393152125,
0.8332607574062048,
0.8392444671206917,
2.8179456375000003,
3.4760087174062044,
4.732034027879308,
2.8179456375,
4.452235162593795,
10.303312522879308
] |
[
3.75726085,
0,
2.300658736757082e-16,
-3.2364328301671974e-16,
5.28549592,
3.2364328301671974e-16,
0,
0,
11.14255699
] |
[
60,
60,
60,
60,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154002>
|
NdHO2
|
Pnma
|
H-Nd-O
| 16
|
# generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75726085
_cell_length_b 5.28549592
_cell_length_c 11.14255699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHO2
_chemical_formula_sum 'Nd4 H4 O8'
_cell_volume 221.27989322
_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
Nd Nd0 1 0.25000000 0.37000246 0.35506313 1
Nd Nd1 1 0.25000000 0.12999754 0.85506313 1
Nd Nd2 1 0.75000000 0.62999754 0.64493687 1
Nd Nd3 1 0.75000000 0.87000246 0.14493687 1
H H4 1 0.25000000 0.16280838 0.60426953 1
H H5 1 0.25000000 0.33719162 0.10426953 1
H H6 1 0.75000000 0.83719162 0.39573047 1
H H7 1 0.75000000 0.66280838 0.89573047 1
O O8 1 0.25000000 0.87499070 0.68566783 1
O O9 1 0.25000000 0.62500930 0.18566783 1
O O10 1 0.75000000 0.12500930 0.31433217 1
O O11 1 0.75000000 0.37499070 0.81433217 1
O O12 1 0.25000000 0.34234956 0.57531884 1
O O13 1 0.25000000 0.15765044 0.07531884 1
O O14 1 0.75000000 0.65765044 0.42468116 1
O O15 1 0.75000000 0.84234956 0.92468116 1
| 0.039549
| null | null | 0
| 2,627.936323
| 63.913418
|
[
-2.2241975413900183e-16,
3.6323902417229057,
5.6082092104504975,
1.853440435,
1.4246005882770947,
2.7577436354504976,
1.853440435,
0.9282809084491288,
5.483221881899275,
-2.528105695017597e-16,
4.128709921550872,
2.6327563068992745,
1.853440435,
0.1010936968436304,
4.907539745027749,
-1.614377665834943e-16,
2.6364788067203304,
3.5140452384353407,
-3.034611780511746e-16,
4.95589713315637,
2.0570741700277493,
1.8534404349999998,
2.4205120232796693,
0.6635796634353408
] |
[
3.70688087,
0,
2.269809896133028e-16,
-3.0965138166385084e-16,
5.05699083,
3.0965138166385084e-16,
0,
0,
5.70093115
] |
[
60,
60,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154000>
|
NdHO2
|
Pmn2_1
|
H-Nd-O
| 8
|
# generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70688087
_cell_length_b 5.05699083
_cell_length_c 5.70093115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHO2
_chemical_formula_sum 'Nd2 H2 O4'
_cell_volume 106.86773179
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.71829085 0.98373565 1
Nd Nd1 1 0.50000000 0.28170915 0.48373565 1
H H2 1 0.50000000 0.18356389 0.96181163 1
H H3 1 0.00000000 0.81643611 0.46181163 1
O O4 1 0.50000000 0.01999088 0.86083126 1
O O5 1 0.00000000 0.52135329 0.61639847 1
O O6 1 0.00000000 0.98000912 0.36083126 1
O O7 1 0.50000000 0.47864671 0.11639847 1
| 0.051867
| null | null | -0
| 2,627.936323
| 62.83009
|
[
2.4515701915200823,
3.2939647907058083,
1.8490143541219304,
1.2165049390412237,
1.1057657357058082,
4.59828453406575,
0.05528878640069649,
2.482251782321804,
0.2089869539294942,
3.612786344160609,
0.2940527273218038,
6.238311934258187,
1.0078318863002238,
3.294415472183176,
3.8095181834019405,
2.6602432442610815,
1.106216417183176,
2.6377807047857402,
0.22442761883051665,
3.2296725265191935,
0.8483171876794152,
3.443647511730789,
1.0414734715191933,
5.598981700508265
] |
[
3.6680751305613057,
0,
-0.9704122218123197,
-2.679770968603013e-16,
4.37639811,
2.679770968603013e-16,
0,
0,
7.41771111
] |
[
60,
60,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154001>
|
NdHO2
|
Cmc2_1
|
H-Nd-O
| 8
|
# generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79426871
_cell_length_b 4.37639811
_cell_length_c 7.41771111
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.81846806
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdHO2
_chemical_formula_sum 'Nd2 H2 O4'
_cell_volume 119.07619768
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66835332 0.75266571 0.33670664 1
Nd Nd1 1 0.33164668 0.25266571 0.66329336 1
H H2 1 0.01507297 0.56719058 0.03014595 1
H H3 1 0.98492703 0.06719058 0.96985405 1
O O4 1 0.27475770 0.75276869 0.54951539 1
O O5 1 0.72524230 0.25276869 0.45048461 1
O O6 1 0.06118403 0.73797503 0.12236806 1
O O7 1 0.93881597 0.23797503 0.87763194 1
| 0.033506
| null | null | 0.000055
| 2,627.936323
| 60.162807
|
[
3.014523561234621,
1.0619961465980807,
0.015448039919984885,
0.00886962197844384,
3.1961084858715703,
0.015448041276664543,
0.7225121871961129,
1.0175760494524937,
-1.2002275678468333,
-0.0678889938664306,
3.2811898680995824,
-2.5768532034931804,
3.1201530158093513,
1.0175760494524937,
-2.5768532049321844,
2.3297518347468076,
3.281189868099582,
-3.953478840578531,
2.3243650719430993,
3.273603226780205,
-1.186586941432043,
3.0243157519949313,
4.259403965426294,
0.03250290045187157
] |
[
4.520943312271918,
0,
-2.5957376072390117,
-1.490364566240437,
4.2682246785469795,
-2.5957376045256524,
0,
0,
5.234886241356678
] |
[
63,
63,
1,
1,
1,
1,
1,
44
] |
[
1,
1,
1
] |
alex<agm002216623>
|
Eu2H5Ru
|
I4mm
|
Eu-H-Ru
| 8
|
# generated using pymatgen
data_Eu2H5Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21313554
_cell_length_b 5.21313554
_cell_length_c 5.23488624
_cell_angle_alpha 119.86265020
_cell_angle_beta 119.86265020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2H5Ru
_chemical_formula_sum 'Eu2 H5 Ru1'
_cell_volume 101.01446853
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24881449 0.74881449 0.49762898 1
Eu Eu1 1 0.74881449 0.24881449 0.49762898 1
H H2 1 0.23840733 0.76874816 0.00715549 1
H H3 1 0.76874816 0.76874816 0.00715549 1
H H4 1 0.23840733 0.23840733 0.00715549 1
H H5 1 0.76874816 0.23840733 0.00715549 1
H H6 1 0.76697069 0.76697069 0.53394138 1
Ru Ru7 1 0.99793340 0.99793340 0.99586680 1
| 0.086239
| null | null | 0.133868
| 4,322.828261
| 44.83934
|
[
0.9987533555727232,
3.049985283111232,
15.605547946656,
1.0470015508679034,
3.0015087813257164,
6.537025946656001,
3.054666135387694,
0.9843440931800665,
2.531496053344,
3.006417940092515,
1.0328205949655829,
11.600018053344,
0.8897458453632667,
0.8855554697428216,
9.068522,
1.1369639001169425,
1.131609218402828,
1.3858370491299392e-16,
3.163673645597151,
3.148773906548477,
9.068522,
2.9164555908434755,
2.902720157888471,
3.554846560666809e-16,
1.0070731176109735,
3.041626152643557,
12.466116315475999,
1.0386817888296531,
3.009867911793392,
3.397594315476,
3.0463463733494445,
0.9927032236477422,
5.670927684524,
3.0147377021307653,
1.0244614644979073,
14.739449684524
] |
[
4.03437433,
0,
2.470341804898374e-16,
0.01904516096041731,
4.034329376291299,
2.470341804898374e-16,
0,
0,
18.137044
] |
[
60,
60,
60,
60,
33,
33,
33,
33,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-690674
|
NdAsSe
|
Cmce
|
As-Nd-Se
| 12
|
# generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03437433
_cell_length_b 4.03437433
_cell_length_c 18.13704400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.27047847
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAsSe
_chemical_formula_sum 'Nd4 As4 Se4'
_cell_volume 295.19843522
_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
Nd Nd0 1 0.75600800 0.75600800 0.86042400 1
Nd Nd1 1 0.74399200 0.74399200 0.36042400 1
Nd Nd2 1 0.24399200 0.24399200 0.13957600 1
Nd Nd3 1 0.25600800 0.25600800 0.63957600 1
As As4 1 0.21950500 0.78049500 0.50000000 1
As As5 1 0.28049500 0.71950500 1.00000000 1
As As6 1 0.78049500 0.21950500 0.50000000 1
As As7 1 0.71950500 0.28049500 1.00000000 1
Se Se8 1 0.75393600 0.75393600 0.68732900 1
Se Se9 1 0.74606400 0.74606400 0.18732900 1
Se Se10 1 0.24606400 0.24606400 0.31267100 1
Se Se11 1 0.25393600 0.25393600 0.81267100 1
| 0
| null | null | 0.000003
| 3,008.35157
| 54.92506
|
[
0.9959694299999999,
1.5700949317119566,
6.528707530938923,
2.9879082899999996,
5.890989108288044,
3.3915829290610784,
0.9959694299999997,
5.300636951711956,
8.351728159061079,
2.98790829,
2.1604470882880435,
1.5685623009389227,
2.9879082899999996,
6.742812791331559,
0.3980200089809332,
0.9959694299999998,
4.448813268668442,
5.358165238980933,
2.98790829,
3.0122707713315595,
4.562125221019068,
0.99596943,
0.7182712486684408,
9.522270451019068,
0.9959694299999998,
4.430749088877516,
1.5351266563638248,
2.9879082899999996,
6.760876971122484,
6.495271886363825,
0.99596943,
0.700207068877516,
3.425018573636176,
2.98790829,
3.030334951122484,
8.385163803636177
] |
[
3.98387772,
0,
2.439421548996228e-16,
-4.568596343877701e-16,
7.46108404,
4.568596343877701e-16,
0,
0,
9.92029046
] |
[
60,
60,
60,
60,
33,
33,
33,
33,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002198982>
|
NdAsSe
|
Pnma
|
As-Nd-Se
| 12
|
# generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98387772
_cell_length_b 7.46108404
_cell_length_c 9.92029046
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAsSe
_chemical_formula_sum 'Nd4 As4 Se4'
_cell_volume 294.87117467
_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
Nd Nd0 1 0.25000000 0.21043791 0.65811657 1
Nd Nd1 1 0.75000000 0.78956209 0.34188343 1
Nd Nd2 1 0.25000000 0.71043791 0.84188343 1
Nd Nd3 1 0.75000000 0.28956209 0.15811657 1
As As4 1 0.75000000 0.90373098 0.04012181 1
As As5 1 0.25000000 0.59626902 0.54012181 1
As As6 1 0.75000000 0.40373098 0.45987819 1
As As7 1 0.25000000 0.09626902 0.95987819 1
Se Se8 1 0.25000000 0.59384790 0.15474614 1
Se Se9 1 0.75000000 0.90615210 0.65474614 1
Se Se10 1 0.25000000 0.09384790 0.34525386 1
Se Se11 1 0.75000000 0.40615210 0.84525386 1
| 0.012708
| null | null | 0.000027
| 3,008.35157
| 55.512173
|
[
1.3497903870983918,
1.4139767112916641,
6.264663513138245,
2.3910344672687134,
2.5047349860078256,
1.5710768089475289,
1.779354249599029,
3.9187116972994898,
8.258360646541025,
-0.09105817758452352,
1.9593558486497449,
-0.4226203244863251,
0.7033107226818778,
0.7367551444147793,
3.264214304603591,
3.0375141316852274,
3.181956552884711,
4.571526017482183
] |
[
3.922941209536152,
0,
-0.845240648910502,
-0.18211635516904703,
3.9187116972994898,
-0.8452406489726502,
0,
0,
9.526221619968926
] |
[
60,
60,
33,
33,
34,
34
] |
[
1,
1,
1
] |
alex<agm003610234>
|
NdAsSe
|
I4/mmm
|
As-Nd-Se
| 6
|
# generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01296642
_cell_length_b 4.01296642
_cell_length_c 9.52622162
_cell_angle_alpha 102.15912151
_cell_angle_beta 102.15912151
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAsSe
_chemical_formula_sum 'Nd2 As2 Se2'
_cell_volume 146.44541981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36082693 0.36082693 0.72165387 1
Nd Nd1 1 0.63917307 0.63917307 0.27834613 1
As As2 1 1.00000000 0.50000000 0.00000000 1
As As3 1 0.50000000 1.00000000 1.00000000 1
Se Se4 1 0.18800953 0.18800953 0.37601906 1
Se Se5 1 0.81199047 0.81199047 0.62398094 1
| 0.036451
| null | null | 0
| 3,008.35157
| 47.825207
|
[
-1.2285012004355007e-16,
2.006294715,
6.58286762807196,
2.006294715,
0,
2.5276551419280398,
0,
0,
0,
2.006294715,
2.006294715,
2.4570024008710014e-16,
-1.2285012004355007e-16,
2.006294715,
3.4180624276998532,
2.006294715,
0,
5.692460342300146
] |
[
4.01258943,
0,
2.4570024008710014e-16,
-2.4570024008710014e-16,
4.01258943,
2.4570024008710014e-16,
0,
0,
9.11052277
] |
[
60,
60,
33,
33,
34,
34
] |
[
1,
1,
1
] |
alex<agm002329880>
|
NdAsSe
|
P4/nmm
|
As-Nd-Se
| 6
|
# generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01258943
_cell_length_b 4.01258943
_cell_length_c 9.11052277
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAsSe
_chemical_formula_sum 'Nd2 As2 Se2'
_cell_volume 146.68737879
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.72255652 1
Nd Nd1 1 0.50000000 0.00000000 0.27744348 1
As As2 1 0.00000000 0.00000000 0.00000000 1
As As3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.00000000 0.50000000 0.37517742 1
Se Se5 1 0.50000000 0.00000000 0.62482258 1
| 0.021888
| null | null | -0.000065
| 3,008.35157
| 45.733139
|
[
1.5045460360857918,
0.9208546438911465,
2.3887833757336874,
4.425612729196333,
2.7086881597498884,
7.459655925492319,
0,
0,
0,
2.965079382641062,
1.8147714018205172,
4.924219650613003
] |
[
4.075806893056687,
0,
1.2232095256130033,
1.8543518722254373,
3.6295428036410344,
1.2232095256130033,
0,
0,
7.40202025
] |
[
60,
60,
33,
34
] |
[
1,
1,
1
] |
alex<agm001942994>
|
Nd2AsSe
|
R-3m
|
As-Nd-Se
| 4
|
# generated using pymatgen
data_Nd2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25540167
_cell_length_b 4.25540167
_cell_length_c 7.40202025
_cell_angle_alpha 73.29472724
_cell_angle_beta 73.29472724
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2AsSe
_chemical_formula_sum 'Nd2 As1 Se1'
_cell_volume 109.50042150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74628908 0.74628908 0.76113276 1
Nd Nd1 1 0.25371092 0.25371092 0.23886724 1
As As2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.50000000 0.50000000 0.50000000 1
| 0
| null | null | -0
| 3,038.235342
| 53.524803
|
[
0.45231845693339984,
0.2748103452346082,
6.119263915910009,
1.5036228774190616,
0.9135402628662329,
2.3654047623449337,
3.9193219923129403,
2.3812210474349493,
9.208431122528825,
2.9268585045181608,
1.7782404935068017,
5.017845720658243
] |
[
4.017081194154849,
0,
1.1250222644857373,
1.851003938690949,
3.565210476168712,
1.1250222644857368,
0,
0,
7.73434311
] |
[
60,
60,
33,
34
] |
[
1,
1,
1
] |
alex<agm005111230>
|
Nd2AsSe
|
R3m
|
As-Nd-Se
| 4
|
# generated using pymatgen
data_Nd2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17164433
_cell_length_b 4.17164433
_cell_length_c 7.73434311
_cell_angle_alpha 74.35458554
_cell_angle_beta 74.35458554
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2AsSe
_chemical_formula_sum 'Nd2 As1 Se1'
_cell_volume 110.76925063
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92291890 0.92291890 0.23124331 1
Nd Nd1 1 0.74376260 0.74376260 0.76871220 1
As As2 1 0.33209524 0.33209524 0.00371427 1
Se Se3 1 0.50122426 0.50122426 0.49632722 1
| 0.082346
| null | null | 0.003417
| 3,038.235342
| 60.991474
|
[
0.7658008330225983,
2.5861685593644244,
3.735097824002818,
0,
0,
0,
2.0436787765924365,
0.10831287713587708,
5.655042610142548,
2.8411648236325204,
5.064024241592972,
2.730087587215427
] |
[
3.353241934179761,
0,
0.9149345493523392,
1.5316016660451965,
5.172337118728849,
0.9264686080056357,
0,
0,
6.54372704
] |
[
37,
29,
16,
16
] |
[
1,
1,
1
] |
alex<agm002310934>
|
RbCuS2
|
C2/m
|
Cu-Rb-S
| 4
|
# generated using pymatgen
data_RbCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47582173
_cell_length_b 5.47331883
_cell_length_c 6.54372704
_cell_angle_alpha 80.25462271
_cell_angle_beta 74.73829700
_cell_angle_gamma 71.66824862
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuS2
_chemical_formula_sum 'Rb1 Cu1 S2'
_cell_volume 113.49504134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.59989880 0.02094080 0.77735111 1
S S3 1 0.40010120 0.97905920 0.22264889 1
| 0.098918
| null | null | 0
| 3,154.001195
| 24.109983
|
[
0,
0,
7.374841294622152,
0,
0,
3.26727092189795,
2.124860855,
3.01442039,
5.267013308102051,
2.124860855,
3.01442039,
1.1594429353778488,
2.124860855,
0,
5.346897280837173,
-1.8458001409490082e-16,
3.01442039,
3.187386949162827,
-1.8458001409490082e-16,
3.01442039,
7.491556677808687,
2.124860855,
0,
1.0427275521913149
] |
[
4.24972171,
0,
2.602204044709258e-16,
-3.6916002818980163e-16,
6.02884078,
3.6916002818980163e-16,
0,
0,
8.53428423
] |
[
60,
60,
60,
60,
33,
33,
34,
34
] |
[
1,
1,
1
] |
alex<agm003613805>
|
Nd2AsSe
|
Pmmn
|
As-Nd-Se
| 8
|
# generated using pymatgen
data_Nd2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24972171
_cell_length_b 6.02884078
_cell_length_c 8.53428423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2AsSe
_chemical_formula_sum 'Nd4 As2 Se2'
_cell_volume 218.65600467
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.86414292 1
Nd Nd1 1 0.00000000 0.00000000 0.38284065 1
Nd Nd2 1 0.50000000 0.50000000 0.61715935 1
Nd Nd3 1 0.50000000 0.50000000 0.13585708 1
As As4 1 0.50000000 0.00000000 0.62651971 1
As As5 1 0.00000000 0.50000000 0.37348029 1
Se Se6 1 0.00000000 0.50000000 0.87781898 1
Se Se7 1 0.50000000 0.00000000 0.12218102 1
| 0.003751
| null | null | 0.000013
| 3,038.235342
| 56.569557
|
[
3.667217177003483,
5.187458730740458,
-6.292146327842684,
-0.010767532430042404,
5.185084311668648,
-4.214351137828508,
1.1939066014170556,
1.6888394998929968,
2.1255632063945646,
4.916782981634364,
1.7016064039514016,
0.012965517171491747,
-0.03580136881039625,
5.202781708321907,
0.012965517171491747,
3.687075011406912,
5.215548612380312,
-2.0996321720515803,
4.89174914525401,
1.7193038006046604,
4.240282172171492,
1.2137644358204844,
1.71692938153285,
6.31807736218567,
3.6618943883022723,
7.048493651894789e-17,
-2.1071755689142537,
-1.2214035818902889,
3.4521940561366544,
6.347457741085746,
0,
0,
4.227316655,
2.4404908064119835,
3.4521940561366544,
0.012965517171491747,
-1.2214035818902889,
3.4521940561366544,
2.120141086085746,
0,
0,
0,
3.6618943883022723,
7.048493651894789e-17,
2.120141086085746
] |
[
7.323788776604545,
0,
-4.214351137828508,
-2.4428071637805777,
6.904388112273309,
-4.214351137828508,
0,
0,
8.45463331
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
33,
33,
33,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003384251>
|
Nd8As3Se4
|
C2/m
|
As-Nd-Se
| 15
|
# generated using pymatgen
data_Nd8As3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44977145
_cell_length_b 8.44977145
_cell_length_c 8.45463331
_cell_angle_alpha 119.91755120
_cell_angle_beta 119.91755120
_cell_angle_gamma 90.10420026
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd8As3Se4
_chemical_formula_sum 'Nd8 As3 Se4'
_cell_volume 427.51935601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24867220 0.24867220 0.99520121 1
Nd Nd1 1 0.24901610 0.75098390 0.00000000 1
Nd Nd2 1 0.75539621 0.75539621 0.50473834 1
Nd Nd3 1 0.75354711 0.24645289 0.50000000 1
Nd Nd4 1 0.24645289 0.75354711 0.50000000 1
Nd Nd5 1 0.24460379 0.24460379 0.49526166 1
Nd Nd6 1 0.75098390 0.24901610 0.00000000 1
Nd Nd7 1 0.75132780 0.75132780 0.00479879 1
As As8 1 0.00000000 0.50000000 0.00000000 1
As As9 1 0.50000000 1.00000000 0.00000000 1
As As10 1 0.00000000 1.00000000 0.50000000 1
Se Se11 1 0.50000000 0.50000000 0.50000000 1
Se Se12 1 0.50000000 0.00000000 0.50000000 1
Se Se13 1 0.00000000 0.00000000 0.00000000 1
Se Se14 1 0.00000000 0.50000000 0.50000000 1
| 0.034042
| null | null | -0
| 2,995.712349
| 64.871811
|
[
0.20484883044596827,
3.6575121941335302,
0.6775532907140516,
3.1423990427350583,
1.7857150297362763,
3.01399981360594,
2.044294772582266,
3.3082780412491563e-17,
-0.6180642076802804,
0.5547754807677813,
0.9021646713691441,
1.8349623785834832,
2.792472392413245,
4.541062552500661,
1.8565907257365075,
1.6736239365905132,
2.7216136119349033,
-1.8440864282690872
] |
[
4.088589545164532,
0,
-1.2361284153605607,
-0.7413416719835054,
5.443227223869806,
-2.4520444411776134,
0,
0,
7.379725960858165
] |
[
60,
60,
60,
33,
33,
34
] |
[
1,
1,
1
] |
alex<agm003429302>
|
Nd3As2Se
|
Immm
|
As-Nd-Se
| 6
|
# generated using pymatgen
data_Nd3As2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27136722
_cell_length_b 6.01588165
_cell_length_c 7.37972596
_cell_angle_alpha 114.05385782
_cell_angle_beta 106.82196463
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3As2Se
_chemical_formula_sum 'Nd3 As2 Se1'
_cell_volume 164.23670100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82806183 0.32806183 0.65612365 1
Nd Nd1 1 0.17193817 0.67193817 0.34387635 1
Nd Nd2 1 0.50000000 1.00000000 1.00000000 1
As As3 1 0.83425922 0.83425922 0.66851845 1
As As4 1 0.16574078 0.16574078 0.33148155 1
Se Se5 1 0.50000000 0.50000000 1.00000000 1
| 0
| null | null | 0.000027
| 3,160.627528
| 68.080612
|
[
-2.4622231145223655e-10,
2.410196307334698,
6.061385626343009,
0,
0,
0,
2.002383154452471,
5.359601676752949,
1.1790844375549554,
1.944622582259983e-8,
5.654009034617511,
3.492130965715933,
2.002383154937078,
0.6159232301036845,
7.470473874357048,
2.002383154522282,
4.676240018858497,
6.951463488693327,
2.0023831748076852,
2.115788949470137,
3.748339098182032,
-3.160335855920133e-10,
3.0935579652291505,
0.28900657520463796,
-7.308298456488624e-10,
7.153874753983963,
-0.2300038104590831,
2.002383154713851,
2.8010241387524926,
8.525501135725019,
2.0023831542744794,
7.101900710516884,
4.2281474283577065,
-2.0375247980259075e-8,
3.4399103075163295,
2.7000967629543187,
-5.076030680348811e-10,
4.968773845335155,
-1.2850310718270532,
1.9423258068693377e-8,
5.878833267353756,
5.918383328944333,
2.002383174830653,
1.8909647167338914,
1.3220867349536323,
-6.82314447308723e-11,
0.667897273570763,
3.0123226355402584,
2.002383155,
0,
4.874918925,
2.002383174581496,
4.329887676571318,
4.540373300943645
] |
[
4.00476631,
0,
2.4522121214373286e-16,
-2.0023831557937517,
7.769797984087647,
-2.509367786102036,
0,
0,
9.74983785
] |
[
64,
64,
64,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] |
mp-662714
|
GdAs2Pd3
|
C2/m
|
As-Gd-Pd
| 18
|
# generated using pymatgen
data_GdAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00476631
_cell_length_b 8.40691535
_cell_length_c 9.74983785
_cell_angle_alpha 107.36684320
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.77931617
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAs2Pd3
_chemical_formula_sum 'Gd3 As6 Pd9'
_cell_volume 303.37815031
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.15510032 0.31020064 0.70152891 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
Gd Gd2 1 0.84489968 0.68979936 0.29847109 1
As As3 1 0.36384531 0.72769061 0.54546285 1
As As4 1 0.53963573 0.07927146 0.78661771 1
As As5 1 0.80092417 0.60184834 0.86788339 1
As As6 1 0.63615470 0.27230939 0.45453715 1
As As7 1 0.19907583 0.39815166 0.13211661 1
As As8 1 0.46036427 0.92072854 0.21338229 1
Pd Pd9 1 0.68025077 0.36050154 0.96720912 1
Pd Pd10 1 0.95701965 0.91403930 0.66891453 1
Pd Pd11 1 0.22136420 0.44272841 0.39088498 1
Pd Pd12 1 0.31974923 0.63949846 0.03279088 1
Pd Pd13 1 0.37831314 0.75662627 0.80176071 1
Pd Pd14 1 0.62168687 0.24337373 0.19823929 1
Pd Pd15 1 0.04298035 0.08596070 0.33108547 1
Pd Pd16 1 0.50000000 0.00000000 0.50000000 1
Pd Pd17 1 0.77863580 0.55727159 0.60911502 1
| 0
| 0
| null | -0.044102
| 5,812.898856
| 131.691391
|
[
4.557962269690879,
4.95666221234223,
2.9315881659661938,
4.097811415309121,
1.2363184076577702,
7.178915770966193,
1.6727043746908792,
4.3328087176577705,
5.563067044033807,
1.2125535203091204,
1.86017190234223,
1.3157394390338069,
4.840300854455683,
2.656020942172539,
3.0901742894558186,
3.8154728305443166,
3.5369596778274617,
7.337501894455819,
1.9550429594556835,
0.4404693678274614,
5.404480920544181,
0.9302149355443161,
5.752511252172538,
1.1571533155441818,
5.415539164278992,
0.0363635100958726,
2.1257546769333895,
3.2402345207210077,
6.156617109904127,
6.37308228193339,
2.530281269278992,
3.0601267999041273,
6.36890053306661,
0.354976625721008,
3.1328538200958724,
2.1215729280666107,
3.9926259918477367,
4.249845195939614,
3.3846129702689636,
4.663147693152263,
1.9431354240603855,
7.631940575268962,
1.1073680968477373,
5.039625734060386,
5.110042239731038,
1.7778897981522626,
1.1533548859396145,
0.8627146347310372,
3.2403126535048044,
3.905847541088459,
0.33337384802162773,
5.415461031495195,
2.287133078911541,
4.580701453021627,
0.35505475850480445,
5.383623388911541,
8.161281361978373,
2.5302031364951953,
0.8093572310884591,
3.9139537569783727
] |
[
5.77051579,
0,
3.5334218458263804e-16,
-3.7921069467322953e-16,
6.19298062,
3.7921069467322953e-16,
0,
0,
8.49465521
] |
[
1,
1,
1,
1,
35,
35,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154096>
|
HBrO3
|
P2_12_12_1
|
Br-H-O
| 20
|
# generated using pymatgen
data_HBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77051579
_cell_length_b 6.19298062
_cell_length_c 8.49465521
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HBrO3
_chemical_formula_sum 'H4 Br4 O12'
_cell_volume 303.57088070
_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
H H0 1 0.78987086 0.80036779 0.34510973 1
H H1 1 0.71012914 0.19963221 0.84510973 1
H H2 1 0.28987086 0.69963221 0.65489027 1
H H3 1 0.21012914 0.30036779 0.15489027 1
Br Br4 1 0.83879865 0.42887603 0.36377866 1
Br Br5 1 0.66120135 0.57112397 0.86377866 1
Br Br6 1 0.33879865 0.07112397 0.63622134 1
Br Br7 1 0.16120135 0.92887603 0.13622134 1
O O8 1 0.93848442 0.00587173 0.25024614 1
O O9 1 0.56151558 0.99412827 0.75024614 1
O O10 1 0.43848442 0.49412827 0.74975386 1
O O11 1 0.06151558 0.50587173 0.24975386 1
O O12 1 0.69190106 0.68623583 0.39844030 1
O O13 1 0.80809894 0.31376417 0.89844030 1
O O14 1 0.19190106 0.81376417 0.60155970 1
O O15 1 0.30809894 0.18623583 0.10155970 1
O O16 1 0.56152912 0.63068945 0.03924513 1
O O17 1 0.93847088 0.36931055 0.53924513 1
O O18 1 0.06152912 0.86931055 0.96075487 1
O O19 1 0.43847088 0.13068945 0.46075487 1
| 0
| null | null | -0
| 4,498.254917
| 6.156027
|
[
2.300839192459958,
1.2003496799783389,
1.8210573509511185,
0.6813179238113876,
1.1590573443602228,
1.8113722815727114,
4.487708408125081,
2.7946428033647224,
4.78849092237596,
0.9236684746168691,
1.7767463143526343,
6.515190754655786,
4.284978712375054,
2.0910256267275975,
9.158719196666182,
3.643822324730026,
3.788828744556636,
2.3364311686472288,
3.7554350620043477,
2.0217701280440954,
1.5164498897389171,
1.4997105596311182,
0.6689983853813567,
2.1163207431820776
] |
[
4.502255504556482,
0,
0.2678476904550034,
2.020662469578111,
5.104322497072307,
1.2806717498969395,
0,
0,
9.56580885
] |
[
1,
1,
35,
35,
35,
35,
8,
8
] |
[
1,
1,
1
] |
alex<agm002082173>
|
HBr2O
|
P1
|
Br-H-O
| 8
|
# generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51021585
_cell_length_b 5.63713625
_cell_length_c 9.56580885
_cell_angle_alpha 76.86861358
_cell_angle_beta 86.59537863
_cell_angle_gamma 68.20328284
_symmetry_Int_Tables_number 1
_chemical_formula_structural HBr2O
_chemical_formula_sum 'H2 Br4 O2'
_cell_volume 219.83150973
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.40549751 0.23516337 0.14753365 1
H H1 1 0.04941493 0.22707369 0.15757473 1
Br Br2 1 0.75104252 0.54750514 0.40625436 1
Br Br3 1 0.04893168 0.34808661 0.63311947 1
Br Br4 1 0.76788146 0.40965782 0.88109713 1
Br Br5 1 0.47618978 0.74227848 0.13153825 1
O O6 1 0.65635352 0.39608981 0.08712134 1
O O7 1 0.27427859 0.13106507 0.19601108 1
| 0.035074
| null | null | -0
| 6,317.566269
| 7.882123
|
[
1.3453659251616386,
0.3815264963994213,
1.4075517482933895,
4.241830545095129,
0.35395063462811815,
1.7924973268324544,
3.0501619634133434,
1.7330472690549497,
5.204579420106886,
1.9323387312280926,
3.5820361293315606,
6.3086295765370055,
3.037037670272798,
0.37293979231558155,
7.64722576138393,
4.964165152820683,
2.9701205654617167,
1.8789665377585405,
4.992338851687835,
4.921977015723746,
1.6056713050057159,
0.46699652905789,
0.7665080880609946,
1.6869512755504044
] |
[
4.476856238796185,
0,
0.6933405659518368,
2.05913426787524,
5.212877583210281,
0.712289532020263,
0,
0,
8.58720981
] |
[
1,
1,
35,
35,
35,
35,
8,
8
] |
[
1,
1,
1
] |
alex<agm002082170>
|
HBr2O
|
P1
|
Br-H-O
| 8
|
# generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53022769
_cell_length_b 5.64991000
_cell_length_c 8.58720981
_cell_angle_alpha 82.75739390
_cell_angle_beta 81.19641787
_cell_angle_gamma 67.70004063
_symmetry_Int_Tables_number 1
_chemical_formula_structural HBr2O
_chemical_formula_sum 'H2 Br4 O2'
_cell_volume 200.40232162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.26685232 0.07318923 0.13629576 1
H H1 1 0.91627173 0.06789928 0.12912751 1
Br Br2 1 0.52840483 0.33245501 0.53584468 1
Br Br3 1 0.11557256 0.68715140 0.66832508 1
Br Br4 1 0.64548042 0.07154202 0.83248570 1
Br Br5 1 0.84678627 0.56976603 0.10317867 1
O O6 1 0.68086014 0.94419578 0.05369178 1
O O7 1 0.03668173 0.14704126 0.18129083 1
| 0.040925
| null | null | -0
| 6,317.566269
| 4.808376
|
[
2.7274815727329806,
1.5840565459581513,
2.0129191686468335,
2.2008595696952744,
0.6509689308901861,
3.192791399461713,
4.626399253415953,
2.215242989522219,
5.150824589860105,
0.6021917699240947,
0.10678880448210745,
5.114428042000305,
3.5360411811976125,
2.9152362968101624,
7.723544050938002,
3.689021247473506,
4.38454130720412,
2.449584922414437,
2.768181426236257,
3.134007190658967,
1.2782995127479746,
2.7755107762014255,
0.658268118225223,
2.3970307332398852
] |
[
4.974237296280412,
0,
0.8960560586532224,
1.9316026320136876,
5.152937384866218,
1.5441234183026749,
0,
0,
8.16476219
] |
[
1,
1,
35,
35,
35,
35,
8,
8
] |
[
1,
1,
1
] |
alex<agm002082171>
|
HBr2O
|
P1
|
Br-H-O
| 8
|
# generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05430046
_cell_length_b 5.71560754
_cell_length_c 8.16476219
_cell_angle_alpha 74.32626525
_cell_angle_beta 79.78829080
_cell_angle_gamma 67.63569528
_symmetry_Int_Tables_number 1
_chemical_formula_structural HBr2O
_chemical_formula_sum 'H2 Br4 O2'
_cell_volume 209.27863999
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.42894829 0.30740846 0.14132449 1
H H1 1 0.39339515 0.12632968 0.32397988 1
Br Br2 1 0.76313309 0.42989907 0.46580626 1
Br Br3 1 0.11301461 0.02072387 0.61008028 1
Br Br4 1 0.49118108 0.56574262 0.78506167 1
Br Br5 1 0.41120987 0.85088193 0.09397103 1
O O6 1 0.32032734 0.60819819 0.00638539 1
O O7 1 0.50837058 0.12774619 0.21363100 1
| 0.050126
| null | null | 0
| 6,317.566269
| 4.027466
|
[
2.83622039839351,
0.37178479630391986,
2.6727452226772166,
2.377203910532201,
1.4620146383776425,
1.6276837390177301,
4.558687273854006,
2.8188487097325083,
3.928299870185439,
0.636305639913583,
1.5572859122191192,
5.7581916127171695,
4.076801557635381,
2.3437209470127516,
7.890849442076093,
3.46334885101703,
4.218111641631273,
1.8911879103330451,
2.862032714799946,
2.8510173922304833,
0.7785574350660541,
2.0655736528543245,
0.6635721336751506,
2.1493330248165132
] |
[
4.917616129636383,
0,
0.0699470556632086,
1.9792181857949633,
5.362752019320542,
1.22012240437037,
0,
0,
8.61724925
] |
[
1,
1,
35,
35,
35,
35,
8,
8
] |
[
1,
1,
1
] |
alex<agm002082172>
|
HBr2O
|
P1
|
Br-H-O
| 8
|
# generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91811356
_cell_length_b 5.84509303
_cell_length_c 8.61724925
_cell_angle_alpha 77.95129949
_cell_angle_beta 89.18509279
_cell_angle_gamma 70.02887754
_symmetry_Int_Tables_number 1
_chemical_formula_structural HBr2O
_chemical_formula_sum 'H2 Br4 O2'
_cell_volume 227.25371650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.54884452 0.06932724 0.29589111 1
H H1 1 0.37368139 0.27262395 0.14725247 1
Br Br2 1 0.71545671 0.52563473 0.37563229 1
Br Br3 1 0.01251863 0.29038932 0.62699886 1
Br Br4 1 0.65312337 0.43703698 0.84852214 1
Br Br5 1 0.38770419 0.78655728 0.10494915 1
O O6 1 0.36802679 0.53163327 0.01208708 1
O O7 1 0.37023440 0.12373724 0.22889690 1
| 0.045029
| null | null | -0.000004
| 6,317.566269
| 3.599744
|
[
0.46030699237835393,
2.662966762224035,
-0.170828863755697,
3.306584260331076,
2.854606362523638,
-0.658797611798166,
2.641829680890651,
0.7449590455414433,
2.9008248167432598,
0.629102153176254,
4.396694629793799,
1.7876659481633264,
1.450874989758394,
4.77487937978922,
6.2776715763043756,
1.961604601682334,
1.8154584972779677,
5.24701307108838,
1.7283713842498403,
2.973473056418451,
6.898370779831853,
-0.16342404807760616,
2.6244642185217475,
0.6075975374177164
] |
[
4.377420224548345,
0,
-0.9088190528389148,
-0.8858058188645777,
5.563388631538346,
-0.11903825176789415,
0,
0,
8.27967765
] |
[
1,
1,
35,
35,
35,
35,
8,
8
] |
[
1,
1,
1
] |
alex<agm002082168>
|
HBr2O
|
P1
|
Br-H-O
| 8
|
# generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47076726
_cell_length_b 5.63472405
_cell_length_c 8.27967765
_cell_angle_alpha 91.21051125
_cell_angle_beta 101.72884981
_cell_angle_gamma 98.60537006
_symmetry_Int_Tables_number 1
_chemical_formula_structural HBr2O
_chemical_formula_sum 'H2 Br4 O2'
_cell_volume 201.63739020
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.20201534 0.47865913 0.00842367 1
H H1 1 0.85920384 0.51310569 0.02211951 1
Br Br2 1 0.63060943 0.13390383 0.42149882 1
Br Br3 1 0.30363690 0.79029076 0.26060094 1
Br Br4 1 0.50512261 0.85826817 0.82598667 1
Br Br5 1 0.51415281 0.32632243 0.69484949 1
O O6 1 0.50299247 0.53447157 0.89606417 1
O O7 1 0.05812661 0.47173843 0.08654673 1
| 0.055778
| null | null | -0.000006
| 6,317.566269
| 6.13334
|
[
2.818255288189504,
4.335441952181975,
2.7292430183521343,
5.6365104893860964,
2.039156824907878,
7.25226228248125,
5.636510490775756,
5.808027688827484,
7.252262283139929,
2.818255286799844,
0.5665710882623699,
2.7292430176934546,
4.075078680919406,
0.9406570867072942,
4.461385652284375,
6.893333940984557,
5.433941690382559,
8.984404936309428,
4.379687096656194,
5.433941690382559,
5.52011964854901,
1.5614318365910431,
0.9406570867072942,
0.9971003645239567,
5.636510517608777,
2.147987098783757,
3.6647097418549377,
2.8182552599668234,
4.226611678306097,
6.316795558978447
] |
[
5.63651051681677,
0,
1.8709334664795372,
2.8182552607588303,
6.374598777089854,
0.9354667343538475,
0,
0,
7.1751051
] |
[
37,
37,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002311141>
|
RbCuS3
|
C2/c
|
Cu-Rb-S
| 10
|
# generated using pymatgen
data_RbCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93890923
_cell_length_b 7.03229481
_cell_length_c 7.17510510
_cell_angle_alpha 82.35560453
_cell_angle_beta 71.63738639
_cell_angle_gamma 65.02266650
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuS3
_chemical_formula_sum 'Rb2 Cu2 S6'
_cell_volume 257.80506421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15994394 0.68011213 0.25000000 1
Rb Rb1 1 0.84005606 0.31988787 0.75000000 1
Cu Cu2 1 0.54443974 0.91112051 0.75000000 1
Cu Cu3 1 0.45556026 0.08887949 0.25000000 1
S S4 1 0.64919732 0.14756334 0.43326753 1
S S5 1 0.79676066 0.85243666 0.93326753 1
S S6 1 0.35080268 0.85243666 0.56673247 1
S S7 1 0.20323934 0.14756334 0.06673247 1
S S8 1 0.83151982 0.33696036 0.25000000 1
S S9 1 0.16848018 0.66303964 0.75000000 1
| 0.059129
| null | null | 0.000055
| 2,872.330846
| 9.491308
|
[
2.04132222,
1.1785579332197642,
3.137849354585573,
0,
0,
5.6037324433993865,
-8.912368783716337e-16,
2.357115866439529,
4.875032700668897,
0,
0,
1.6280141306370521
] |
[
4.08264444,
0,
1.1565190440043127e-15,
-2.0413222200000014,
3.535673799659293,
2.4998987227513694e-16,
0,
0,
6.42690923
] |
[
68,
29,
34,
34
] |
[
1,
1,
1
] |
mp-675180
|
ErCuSe2
|
P3m1
|
Cu-Er-Se
| 4
|
# generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08264444
_cell_length_b 4.08264444
_cell_length_c 6.42690923
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuSe2
_chemical_formula_sum 'Er1 Cu1 Se2'
_cell_volume 92.77178552
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333333 0.66666667 0.51176386 1
Cu Cu1 1 0.00000000 0.00000000 0.12808284 1
Se Se2 1 0.66666667 0.33333333 0.24146545 1
Se Se3 1 0.00000000 0.00000000 0.74668786 1
| 0.009733
| 1.0496
| null | null | 2,350.941926
| 56.253109
|
[
0,
0,
0,
2.030133755,
0,
3.503746365,
2.030133755,
2.343533330771086,
5.834888174905102,
2.0301337549999996,
4.104654533460943,
1.0343299757512716,
-2.946371034501898e-16,
4.811789058777235,
2.2215779058727554,
2.0301337549999996,
4.826120478714884,
5.6838628548772006,
2.030133755,
1.6220673855171452,
1.1853552957791733,
-1.0020052796143829e-16,
1.636398805454794,
4.647640244783617
] |
[
4.06026751,
0,
2.486196804901747e-16,
-3.948376314116281e-16,
6.448187864232029,
-0.13827457934362675,
0,
0,
7.00749273
] |
[
68,
68,
29,
29,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002208788>
|
ErCuSe2
|
P2/m
|
Cu-Er-Se
| 8
|
# generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06026751
_cell_length_b 6.44967027
_cell_length_c 7.00749273
_cell_angle_alpha 91.22845921
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuSe2
_chemical_formula_sum 'Er2 Cu2 Se4'
_cell_volume 183.46574374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.36344061 0.83983573 1
Cu Cu3 1 0.50000000 0.63655939 0.16016427 1
Se Se4 1 0.00000000 0.74622346 0.33175370 1
Se Se5 1 0.50000000 0.74844601 0.82588083 1
Se Se6 1 0.50000000 0.25155399 0.17411917 1
Se Se7 1 0.00000000 0.25377654 0.66824630 1
| 0.004983
| null | null | 0.00003
| 2,350.941926
| 40.243462
|
[
3.356940157775476,
0,
3.23065959,
1.0146418722245238,
3.23065959,
2.5994974235644207e-16,
0,
0,
0,
-1.9782084630141004e-16,
3.23065959,
3.23065959,
1.1164274275567478,
1.2887932030156548,
1.9418663869843453,
3.2551546024432514,
4.519452793015655,
1.2887932030156553,
3.255154602443252,
1.941866386984345,
5.172525976984345,
1.1164274275567476,
5.172525976984345,
4.519452793015655
] |
[
4.37158203,
0,
2.676821970124794e-16,
-3.956416926028201e-16,
6.46131918,
3.956416926028201e-16,
0,
0,
6.46131918
] |
[
68,
68,
29,
29,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002267674>
|
ErCuSe2
|
P-42_1m
|
Cu-Er-Se
| 8
|
# generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37158203
_cell_length_b 6.46131918
_cell_length_c 6.46131918
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuSe2
_chemical_formula_sum 'Er2 Cu2 Se4'
_cell_volume 182.50762896
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.76790053 0.00000000 0.50000000 1
Er Er1 1 0.23209947 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 1.00000000 0.50000000 0.50000000 1
Se Se4 1 0.25538293 0.19946286 0.30053714 1
Se Se5 1 0.74461707 0.69946286 0.19946286 1
Se Se6 1 0.74461707 0.30053714 0.80053714 1
Se Se7 1 0.25538293 0.80053714 0.69946286 1
| 0.047291
| null | null | -0.000043
| 2,350.941926
| 54.813786
|
[
4.375199837516394,
2.097112122148437,
3.345794948635529,
1.8516747888365328,
1.4231177809707445,
6.987431418635529,
1.4979250351894606,
4.943347684089925,
3.9374779913644713,
4.021450083869322,
5.617342025267618,
0.295841521364472,
0.11404684407187525,
3.822003723702015,
1.1572241610616145,
5.75907802863398,
3.2184560825363477,
6.126048778938386,
0.46779659771894755,
0.3017738205828337,
2.484412308938386,
5.405328274986908,
6.738685985655529,
4.798860631061615,
2.846307104019784,
0.02241055801383539,
2.0012093195197083,
2.4925573503727114,
3.542640461133017,
1.6404271504802919,
3.3805675223331435,
3.497819345105346,
5.642845789519709,
3.026817768686071,
7.018049248224527,
5.282063620480292,
5.411379506350896,
5.047189326696283,
2.8264158696911426,
0.10799561270788716,
5.5135003826612605,
6.468052339691142,
0.4617453663549595,
1.9932704795420795,
4.456857070308858,
5.765129259997968,
1.5269594235771018,
0.8152206003088587
] |
[
6.58062438,
0,
4.029470291679018e-16,
-0.7074995072941447,
7.0404598062383625,
4.332750783311204e-16,
0,
0,
7.28327294
] |
[
68,
68,
68,
68,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002146846>
|
ErCuSe2
|
P2_1/c
|
Cu-Er-Se
| 16
|
# generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58062438
_cell_length_b 7.07591901
_cell_length_c 7.28327294
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.73841857
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuSe2
_chemical_formula_sum 'Er4 Cu4 Se8'
_cell_volume 337.43856146
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.69688520 0.29786579 0.45938069 1
Er Er1 1 0.30311480 0.20213421 0.95938069 1
Er Er2 1 0.30311480 0.70213421 0.54061931 1
Er Er3 1 0.69688520 0.79786579 0.04061931 1
Cu Cu4 1 0.07569525 0.54286280 0.15888793 1
Cu Cu5 1 0.92430475 0.45713720 0.84111207 1
Cu Cu6 1 0.07569525 0.04286280 0.34111207 1
Cu Cu7 1 0.92430475 0.95713720 0.65888793 1
Se Se8 1 0.43287065 0.00318311 0.27476786 1
Se Se9 1 0.43287065 0.50318311 0.22523214 1
Se Se10 1 0.56712935 0.49681689 0.77476786 1
Se Se11 1 0.56712935 0.99681689 0.72523214 1
Se Se12 1 0.89939402 0.71688348 0.38806947 1
Se Se13 1 0.10060598 0.78311652 0.88806947 1
Se Se14 1 0.10060598 0.28311652 0.61193053 1
Se Se15 1 0.89939402 0.21688348 0.11193053 1
| 0.026246
| null | null | 0.000023
| 2,350.941926
| 44.456295
|
[
1.3881012806425441,
0.8408903822789853,
2.320228412841223,
4.1124098199997325,
2.491234547400388,
7.151670129569689,
0,
0,
0,
2.750255550321138,
1.6660624648396865,
4.735949271205456
] |
[
3.7595305380303983,
0,
1.0215334962054565,
1.740980562611878,
3.332124929679373,
1.0215334962054565,
0,
0,
7.42883155
] |
[
68,
68,
29,
34
] |
[
1,
1,
1
] |
alex<agm001942705>
|
Er2CuSe
|
R-3m
|
Cu-Er-Se
| 4
|
# generated using pymatgen
data_Er2CuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89584401
_cell_length_b 3.89584401
_cell_length_c 7.42883155
_cell_angle_alpha 74.79869918
_cell_angle_beta 74.79869918
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuSe
_chemical_formula_sum 'Er2 Cu1 Se1'
_cell_volume 93.06264741
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.74764140 0.74764140 0.75707581 1
Er Er1 1 0.25235860 0.25235860 0.24292419 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.50000000 0.50000000 0.50000000 1
| 0.069745
| null | null | 0.00061
| 2,688.227007
| 70.211357
|
[
4.4136371924999995,
5.140547118120892,
-0.9669116991099767,
1.4712123975,
1.5154296658699453,
6.954260240341733,
1.4712123975,
1.6316222538708594,
2.994204369410374,
4.4136371924999995,
5.024354530119978,
2.993144171821382,
4.4136371924999995,
1.5946981561019022,
0.9865677295727739,
1.4712123974999998,
5.061278627888935,
5.0007808116589825,
2.8904505684515667,
3.440573374019642,
0.9933531986259374,
4.4136371924999995,
0.437947098363012,
6.884269361027445,
1.4712123974999995,
6.218029685627826,
-0.8969208197956885,
0.051974226548433096,
3.440573374019642,
0.9933531986259372,
1.4712123974999995,
6.189171833003852,
2.9168859868784853,
5.832875363451567,
3.2154034099711954,
4.993995342605818,
2.994399021548433,
3.2154034099711954,
4.993995342605818,
4.4136371924999995,
0.46680495098698627,
3.0704625543532704
] |
[
5.88484959,
0,
3.603431106928557e-16,
-4.0756103318567363e-16,
6.6559767839908375,
-1.9769583487682436,
0,
0,
7.96430689
] |
[
68,
68,
68,
68,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003447233>
|
Er2CuSe4
|
P2_1/m
|
Cu-Er-Se
| 14
|
# generated using pymatgen
data_Er2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88484959
_cell_length_b 6.94337031
_cell_length_c 7.96430689
_cell_angle_alpha 106.54247352
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuSe4
_chemical_formula_sum 'Er4 Cu2 Se8'
_cell_volume 311.95729906
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.77232047 0.07030539 1
Er Er1 1 0.25000000 0.22767953 0.92969461 1
Er Er2 1 0.25000000 0.24513641 0.43680246 1
Er Er3 1 0.75000000 0.75486359 0.56319754 1
Cu Cu4 1 0.75000000 0.23958890 0.18334615 1
Cu Cu5 1 0.25000000 0.76041110 0.81665385 1
Se Se6 1 0.49116813 0.51691487 0.25303801 1
Se Se7 1 0.75000000 0.06579757 0.88072302 1
Se Se8 1 0.25000000 0.93420243 0.11927698 1
Se Se9 1 0.00883187 0.51691487 0.25303801 1
Se Se10 1 0.25000000 0.92986680 0.59706312 1
Se Se11 1 0.99116813 0.48308513 0.74696199 1
Se Se12 1 0.50883187 0.48308513 0.74696199 1
Se Se13 1 0.75000000 0.07013320 0.40293688 1
| 0.094754
| null | null | -0.000035
| 2,426.685941
| 42.801346
|
[
1.1409251295582432,
6.745684299202068,
5.926678825888447,
2.5340337804047675,
0.09648859585298211,
2.6430217218050838,
1.0067967520723844,
3.9200991853141196,
5.219320639811003,
2.668162157890626,
2.9220737097409306,
3.3503799078825276,
3.511986837402461,
5.697593823495015,
7.785221747863989,
0.1629720725605494,
1.1445790715600361,
0.7844787998295412,
0.9024716274254349,
1.5696636364935976,
4.6498073490132,
0.10363734722755105,
5.664933942771589,
0.5639427265175526,
1.4460326428620132,
4.444201897419965,
7.5244802862918805,
2.7724872825375755,
5.272509258561453,
3.919893198680331,
2.2289262671009973,
2.3979709976350856,
1.04522026140165,
3.5713215627354593,
1.1772389522834603,
8.005757821175978
] |
[
3.8917585993956876,
0,
-0.7486263757126315,
-0.21679968943267722,
6.84217289505505,
-1.0635653865938375,
0,
0,
10.38189231
] |
[
68,
68,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002207802>
|
ErCu2Se3
|
C2/m
|
Cu-Er-Se
| 12
|
# generated using pymatgen
data_ErCu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96310818
_cell_length_b 6.92773436
_cell_length_c 10.38189231
_cell_angle_alpha 98.83113530
_cell_angle_beta 100.88852635
_cell_angle_gamma 90.09916595
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCu2Se3
_chemical_formula_sum 'Er2 Cu4 Se6'
_cell_volume 276.44991282
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.34808621 0.98589796 0.69696661 1
Er Er1 1 0.65191379 0.01410204 0.30303339 1
Cu Cu2 1 0.29061623 0.57293191 0.58238267 1
Cu Cu3 1 0.70938377 0.42706809 0.41761733 1
Cu Cu4 1 0.94880490 0.83271702 0.90360898 1
Cu Cu5 1 0.05119510 0.16728298 0.09639102 1
Se Se6 1 0.24467285 0.22941011 0.48902150 1
Se Se7 1 0.07275253 0.82794370 0.14438403 1
Se Se8 1 0.40774644 0.64953078 0.82071247 1
Se Se9 1 0.75532715 0.77058989 0.51097850 1
Se Se10 1 0.59225356 0.35046922 0.17928753 1
Se Se11 1 0.92724747 0.17205630 0.85561597 1
| 0.059389
| null | null | 0.000097
| 2,182.125855
| 41.111019
|
[
2.9467216574999995,
4.446890901347642,
3.0851052768245473,
0.9822405524999999,
2.0407439225797885,
7.0445278357570436,
2.9467216575,
2.859902473692708,
9.44630345829884,
0.9822405524999998,
3.6277323502347225,
0.6833296542827516,
0.9822405525,
0.3852750709118438,
4.428669422640482,
2.9467216574999995,
6.1023597530155875,
5.700963689941109,
0.9822405524999996,
5.885265910316602,
1.726336344936667,
2.9467216575,
0.6023689136108286,
8.403296767644923,
0.9822405524999998,
4.1442601885491035,
8.91264527846175,
2.9467216575,
2.343374635378327,
1.2169878341198423,
2.9467216575,
1.8289124599918847,
4.809216959060296,
0.9822405524999996,
4.658722363935547,
5.320416153521294
] |
[
3.92896221,
0,
2.4057954972237055e-16,
-3.9725306105798153e-16,
6.487634823927431,
-0.48304552741840967,
0,
0,
10.61267864
] |
[
68,
68,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003430387>
|
ErCu2Se3
|
P2_1/m
|
Cu-Er-Se
| 12
|
# generated using pymatgen
data_ErCu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92896221
_cell_length_b 6.50559287
_cell_length_c 10.61267864
_cell_angle_alpha 94.25817674
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCu2Se3
_chemical_formula_sum 'Er2 Cu4 Se6'
_cell_volume 270.51369835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.68544100 0.32189842 1
Er Er1 1 0.25000000 0.31455900 0.67810158 1
Cu Cu2 1 0.75000000 0.44082359 0.91016054 1
Cu Cu3 1 0.25000000 0.55917641 0.08983946 1
Cu Cu4 1 0.25000000 0.05938606 0.42000288 1
Cu Cu5 1 0.75000000 0.94061394 0.57999712 1
Se Se6 1 0.25000000 0.90715123 0.20395715 1
Se Se7 1 0.75000000 0.09284877 0.79604285 1
Se Se8 1 0.25000000 0.63879369 0.86888636 1
Se Se9 1 0.75000000 0.36120631 0.13111364 1
Se Se10 1 0.75000000 0.28190743 0.46598896 1
Se Se11 1 0.25000000 0.71809257 0.53401104 1
| 0.08243
| null | null | 0.000039
| 2,182.125855
| 28.918289
|
[
0.5650654422620476,
4.14295800805,
1.9130363885643051,
3.155285100991386,
1.35884300805,
3.8351596107447454,
1.5413747132247868,
3.87406261312,
5.218344096584183,
2.178975830028647,
1.0899476131199999,
0.5298519027248672,
1.2290140816132284,
5.429647891759999,
4.160843124244196,
2.491336461640205,
2.64553289176,
1.587352875064855,
1.1005950215612064,
2.7282489484099997,
3.7260787297321456,
2.6197555216922273,
5.51236394841,
2.022117269576905,
0.27093824866297456,
0.8499958777300001,
0.9172649572609809,
3.4494122945904593,
3.63411087773,
4.83093104204807,
2.0241125183151794,
4.69675189093,
0.0055601510023287485,
1.6962380249382543,
1.9126368909299998,
5.742635848306722
] |
[
3.720350543253434,
0,
-1.0989030506909496,
-3.409557523208133e-16,
5.56823,
3.409557523208133e-16,
0,
0,
6.84709905
] |
[
63,
63,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-643756
|
EuMgH4
|
Cmc2_1
|
Eu-H-Mg
| 12
|
# generated using pymatgen
data_EuMgH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87925200
_cell_length_b 5.56823000
_cell_length_c 6.84709905
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.45588688
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgH4
_chemical_formula_sum 'Eu2 Mg2 H8'
_cell_volume 141.84291207
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15188500 0.74403500 0.30377000 1
Eu Eu1 1 0.84811500 0.24403500 0.69623000 1
Mg Mg2 1 0.41430900 0.69574400 0.82861800 1
Mg Mg3 1 0.58569100 0.19574400 0.17138200 1
H H4 1 0.33034900 0.97511200 0.66069800 1
H H5 1 0.66965100 0.47511200 0.33930200 1
H H6 1 0.29583100 0.48996700 0.59166200 1
H H7 1 0.70416900 0.98996700 0.40833800 1
H H8 1 0.07282600 0.15265100 0.14565200 1
H H9 1 0.92717400 0.65265100 0.85434800 1
H H10 1 0.54406500 0.84349100 0.08813000 1
H H11 1 0.45593500 0.34349100 0.91187000 1
| 0.003979
| 0.1706
| null | 0.098692
| 2,741.496803
| 40.411751
|
[
1.814302312914352,
1.19404845892384,
-1.9556067914046709,
2.928363002897802,
5.392696717329755,
2.2552401054841296,
4.984209859883579,
2.0993241292029574,
-4.448766866380584,
-0.2415445440714247,
4.487421047050637,
4.7484001804600435,
3.5569989868591154,
4.940058882190196,
-1.805790134391711,
1.1856663289530383,
1.646686294063399,
2.1054234484711705,
4.658296270713625,
1.646686294063399,
0.14981665713711845,
0.08436904509852947,
4.940058882190197,
0.14981665694234048,
3.967244610631374,
2.9962379264808217,
0.8672060103818621,
6.157341592654845,
1.4192986770887723,
0.8672060104751252,
-0.07935724693393743,
4.71267126521557,
1.803593565320501,
1.0560889989899669,
6.289610514607619,
-0.06918154485306865,
0.7754207051807811,
3.5905072497727732,
-0.5675726963024031,
-1.414676276842691,
5.167446499164823,
-0.5675726963956672,
4.822022562746091,
1.8740739110380256,
-1.503960251241043,
3.6865763168221877,
0.2971346616459759,
0.368814858932528,
0,
0,
0,
2.371332657906077,
3.293372588126798,
-3.911213582862882
] |
[
6.945259883521173,
0,
-3.911213582668104,
-2.202594567709018,
6.5867451762535945,
-3.911213583057659,
0,
0,
8.122060479805222
] |
[
37,
37,
37,
37,
37,
37,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-643651
|
Rb3ZnH5
|
I4/mcm
|
H-Rb-Zn
| 18
|
# generated using pymatgen
data_Rb3ZnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97083600
_cell_length_b 7.97083600
_cell_length_c 8.12206048
_cell_angle_alpha 119.38597691
_cell_angle_beta 119.38597691
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ZnH5
_chemical_formula_sum 'Rb6 Zn2 H10'
_cell_volume 371.55711513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18128050 0.68128050 1.00000000 1
Rb Rb1 1 0.81871950 0.31871950 1.00000000 1
Rb Rb2 1 0.31871950 0.18128050 1.00000000 1
Rb Rb3 1 0.68128050 0.81871950 1.00000000 1
Rb Rb4 1 0.75000000 0.75000000 0.50000000 1
Rb Rb5 1 0.25000000 0.25000000 0.50000000 1
Zn Zn6 1 0.25000000 0.75000000 0.50000000 1
Zn Zn7 1 0.75000000 0.25000000 0.50000000 1
H H8 1 0.45488900 0.95488900 0.67036700 1
H H9 1 0.21547800 0.71547800 0.67036700 1
H H10 1 0.71547800 0.45488900 0.67036700 1
H H11 1 0.95488900 0.21547800 0.67036700 1
H H12 1 0.54511100 0.04511100 0.32963300 1
H H13 1 0.78452200 0.28452200 0.32963300 1
H H14 1 0.28452200 0.54511100 0.32963300 1
H H15 1 0.04511100 0.78452200 0.32963300 1
H H16 1 0.00000000 0.00000000 0.00000000 1
H H17 1 0.50000000 0.50000000 1.00000000 1
| 0.001254
| 3.2933
| null | -0.000006
| 5,166.666977
| 17.414219
|
[
2.3373378807689997,
1.6865650364222622,
-0.9017011739335941,
2.3373378807689997,
0.04636295965221531,
1.9119145130281157,
4.8202593807689995,
3.3359633626910856,
3.8295926940999605,
4.8202593807689995,
4.976165439461133,
1.0159770071382503,
2.385000041883,
3.3551544437040977,
1.9558930211930559,
4.867921541883,
1.6673739554092504,
0.9719984989733103,
4.478271705045,
1.6572686282702342,
-0.7424976056904444,
4.478271705045,
0.17046461386590703,
1.8079778251196268,
1.9953502050449994,
3.365259770843114,
3.670389125856811,
1.9953502050449994,
4.8520637852474415,
1.1199136950467394,
4.204688516646,
3.1364635121499047,
1.8284067686219723,
1.7217670166459995,
1.8860648869634435,
1.099484751544394
] |
[
4.965843,
0,
3.040701867509145e-16,
-3.075411663800421e-16,
5.022528399113348,
-2.843896819833634,
0,
0,
5.77178834
] |
[
12,
12,
12,
12,
25,
25,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
mp-1029288
|
Mg2MnN3
|
Cmc2_1
|
Mg-Mn-N
| 12
|
# generated using pymatgen
data_Mg2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96584300
_cell_length_b 5.77178834
_cell_length_c 5.77178834
_cell_angle_alpha 119.51975924
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2MnN3
_chemical_formula_sum 'Mg4 Mn2 N6'
_cell_volume 143.95467804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47068300 0.33580000 0.00923100 1
Mg Mg1 1 0.47068300 0.00923100 0.33580000 1
Mg Mg2 1 0.97068300 0.66420000 0.99076900 1
Mg Mg3 1 0.97068300 0.99076900 0.66420000 1
Mn Mn4 1 0.48028100 0.66802100 0.66802100 1
Mn Mn5 1 0.98028100 0.33197900 0.33197900 1
N N6 1 0.90181500 0.32996700 0.03394000 1
N N7 1 0.90181500 0.03394000 0.32996700 1
N N8 1 0.40181500 0.67003300 0.96606000 1
N N9 1 0.40181500 0.96606000 0.67003300 1
N N10 1 0.84672200 0.62447900 0.62447900 1
N N11 1 0.34672200 0.37552100 0.37552100 1
| 0.019449
| 0.1132
| null | 0.027661
| 990.6256
| 126.070526
|
[
4.536636209999999,
4.347802141872643,
-0.7654757255929395,
1.51221207,
1.6786842261543262,
7.881806382428801,
1.51221207,
1.385525435192472,
3.529656932430813,
4.536636209999999,
4.640960932834497,
3.586673724405048,
4.536636209999999,
1.7989457748714883,
1.4925072526552443,
1.5122120699999997,
4.227540593155481,
5.623823404180617,
3.200256477462284,
2.784628001788336,
1.6468240080778114,
4.536636209999999,
1.1611624212188756,
-0.05081888358688578,
1.5122120699999997,
4.865323946808093,
7.167149540422748,
5.873015942537715,
2.784628001788336,
1.6468240080778116,
1.5122120699999997,
5.421090497148544,
4.44647559836155,
0.1758323374622842,
3.2418583662386333,
5.46950664875805,
2.8485918025377157,
3.2418583662386333,
5.46950664875805,
4.536636209999999,
0.6053958708784256,
2.6698550584743113
] |
[
6.04884828,
0,
3.7038513423149864e-16,
-3.690158620354693e-16,
6.026486368026969,
-1.3844974431641388,
0,
0,
8.5008281
] |
[
37,
37,
37,
37,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003440940>
|
Rb2ZnH4
|
P2_1/m
|
H-Rb-Zn
| 14
|
# generated using pymatgen
data_Rb2ZnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04884828
_cell_length_b 6.18347565
_cell_length_c 8.50082810
_cell_angle_alpha 102.93836660
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZnH4
_chemical_formula_sum 'Rb4 Zn2 H8'
_cell_volume 309.88325111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.72144893 0.02745244 1
Rb Rb1 1 0.25000000 0.27855107 0.97254756 1
Rb Rb2 1 0.25000000 0.22990601 0.45265722 1
Rb Rb3 1 0.75000000 0.77009399 0.54734278 1
Zn Zn4 1 0.75000000 0.29850657 0.22418861 1
Zn Zn5 1 0.25000000 0.70149343 0.77581139 1
H H6 1 0.52906873 0.46206493 0.26897988 1
H H7 1 0.75000000 0.19267652 0.02540238 1
H H8 1 0.25000000 0.80732348 0.97459762 1
H H9 1 0.97093127 0.46206493 0.26897988 1
H H10 1 0.25000000 0.89954414 0.66956914 1
H H11 1 0.02906873 0.53793507 0.73102012 1
H H12 1 0.47093127 0.53793507 0.73102012 1
H H13 1 0.75000000 0.10045586 0.33043086 1
| 0.015763
| null | null | -0
| 4,865.314037
| 12.262323
|
[
2.6743859701465036,
0.6208663327575308,
2.099670056628363,
5.481505050146503,
2.185043266186127,
0.14026858075920057,
2.4419921045924373,
4.405296736562599,
1.953944523570926,
5.249111184592438,
2.881357069785346,
3.862941880841582,
5.481505050146503,
6.665787473590414,
3.717216347784145,
2.674385970146503,
5.1016105401618175,
5.676617823653308,
0.08469285991171885,
5.879287047296179,
0.10751735248512725,
2.8918119399117193,
1.4073667590517656,
5.70936905192738,
1.1700040885706302,
2.3950997888543895,
2.089833833038059,
3.9771231685706305,
2.5685223680450844,
1.8725921320813455,
0.9418721596309654,
4.318396686200398,
-0.15879942250988383,
3.748991239630966,
0.8018618583826254,
4.2462671555199165,
0.7369870504980307,
6.9282655682057666,
-1.2065092247512657,
3.924319967401053,
5.7359409332231035,
0.28708309180288805,
1.1172008874010537,
1.550712873124841,
5.529803312609619,
3.5441061304980317,
0.3583882381421786,
7.023395629163773,
0.9418721596309652,
6.48479194796532,
1.5706192488925912,
3.748991239630966,
2.9682571201475474,
5.975685826922391,
1.1700040885706302,
4.71813143830286,
3.9442942723311627,
3.97712316857063,
4.891554017493556,
3.727052571374449
] |
[
5.61423816,
0,
3.437729396147463e-16,
-4.461788630219444e-16,
7.286653806347945,
-1.655452325587492,
0,
0,
7.47233873
] |
[
59,
59,
59,
59,
59,
59,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003571095>
|
Pr3AlO6
|
Cmc2_1
|
Al-O-Pr
| 20
|
# generated using pymatgen
data_Pr3AlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61423816
_cell_length_b 7.47233873
_cell_length_c 7.47233873
_cell_angle_alpha 102.79973978
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3AlO6
_chemical_formula_sum 'Pr6 Al2 O12'
_cell_volume 305.68597888
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47635777 0.08520596 0.29986923 1
Pr Pr1 1 0.97635777 0.29986923 0.08520596 1
Pr Pr2 1 0.43496411 0.60457061 0.39542939 1
Pr Pr3 1 0.93496411 0.39542939 0.60457061 1
Pr Pr4 1 0.97635777 0.91479404 0.70013077 1
Pr Pr5 1 0.47635777 0.70013077 0.91479404 1
Al Al6 1 0.01508537 0.80685692 0.19314308 1
Al Al7 1 0.51508537 0.19314308 0.80685692 1
O O8 1 0.20839944 0.32869680 0.35249683 1
O O9 1 0.70839944 0.35249683 0.32869680 1
O O10 1 0.16776491 0.59264469 0.11004528 1
O O11 1 0.66776491 0.11004528 0.59264469 1
O O12 1 0.13127107 0.95081580 0.04918420 1
O O13 1 0.69899421 0.78718450 0.21281550 1
O O14 1 0.19899421 0.21281550 0.78718450 1
O O15 1 0.63127107 0.04918420 0.95081580 1
O O16 1 0.16776491 0.88995472 0.40735531 1
O O17 1 0.66776491 0.40735531 0.88995472 1
O O18 1 0.20839944 0.64750317 0.67130320 1
O O19 1 0.70839944 0.67130320 0.64750317 1
| 0.006735
| null | null | 0
| 2,538.791694
| 97.49649
|
[
1.6338692269784085e-10,
0.6065204600704315,
2.51299974,
1.910164936578369,
5.85917859189105,
7.538999220000001,
2.0395457378457056e-8,
4.8028391254907055,
0.47789012415652843,
1.9101649163462986,
1.6628599264707755,
9.574108835843473,
1.9101649163462986,
1.6628599264707755,
5.503889604156528,
2.0395457378457056e-8,
4.8028391254907055,
4.548109355843472,
1.9101649358445023,
3.1349377641551346,
2.5129997400000006,
8.972539087259209e-10,
3.3307612878063466,
7.538999220000001,
0,
0,
5.02599948,
0,
0,
0
] |
[
3.82032987,
0,
2.339277373491262e-16,
-1.910164933258244,
6.465699051961481,
4.128258489262096e-16,
0,
0,
10.05199896
] |
[
59,
59,
59,
59,
59,
59,
13,
13,
8,
8
] |
[
1,
1,
1
] |
alex<agm002366807>
|
Pr3AlO
|
Cmcm
|
Al-O-Pr
| 10
|
# generated using pymatgen
data_Pr3AlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82032987
_cell_length_b 6.74195775
_cell_length_c 10.05199896
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.45874958
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3AlO
_chemical_formula_sum 'Pr6 Al2 O2'
_cell_volume 248.29546365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.04690293 0.09380586 0.25000000 1
Pr Pr1 1 0.95309707 0.90619414 0.75000000 1
Pr Pr2 1 0.37140912 0.74281823 0.04754180 1
Pr Pr3 1 0.62859088 0.25718177 0.95245820 1
Pr Pr4 1 0.62859088 0.25718177 0.54754180 1
Pr Pr5 1 0.37140912 0.74281823 0.45245820 1
Al Al6 1 0.74242837 0.48485674 0.25000000 1
Al Al7 1 0.25757163 0.51514326 0.75000000 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
| 0.05969
| null | null | -0
| 2,889.008266
| 59.095234
|
[
-1.2896867744772382,
5.31726073209853,
3.6813275819969378,
-0.45010970687710894,
2.293880732793055,
-1.2086903616839437,
6.5090762185402635,
0.7294992665124209,
-0.008861877935923412,
2.189906188231448,
3.7528792658178967,
2.4328455963709485,
3.479592962708683,
3.0233799993054764,
-1.2484819856259908,
-3.552713678800501e-15,
6.046759998610951,
-1.3322676295501878e-15,
1.6320126097414775,
1.5412828430859404,
4.116618903405374,
-0.436299202408119,
3.6191672619686126,
1.5775916789156703,
-2.5332689421985832,
4.5646628423914155,
-1.0539682396988777,
4.817148497573904,
0.595787262663137,
5.201653036751839,
3.0432937603005654,
5.450972735947814,
0.3291096932896799,
4.817148497573903,
2.4275927366423384,
1.50486058175184,
0.9463240205101019,
4.5054771555250115,
-2.302450225324868,
1.6320126097414778,
1.4820971562195355,
0.4198264484053753
] |
[
6.959185925417371,
0,
-2.4969639712519798,
-3.479592962708689,
6.046759998610951,
-2.4483104693740114,
0,
0,
7.39358491
] |
[
65,
65,
65,
65,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675645
|
Tb2PbS4
|
I-42d
|
Pb-S-Tb
| 14
|
# generated using pymatgen
data_Tb2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39358491
_cell_length_b 7.39358491
_cell_length_c 7.39358491
_cell_angle_alpha 109.73804527
_cell_angle_beta 109.33797329
_cell_angle_gamma 109.33797329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2PbS4
_chemical_formula_sum 'Tb4 Pb2 S8'
_cell_volume 311.12595015
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62064300 0.62500000 0.74564300 1
Tb Tb1 1 0.87935700 0.25435700 0.87500000 1
Tb Tb2 1 0.37935700 0.12500000 0.00435700 1
Tb Tb3 1 0.12064300 0.99564300 0.37500000 1
Pb Pb4 1 0.50000000 0.75000000 0.25000000 1
Pb Pb5 1 0.00000000 0.50000000 0.50000000 1
S S6 1 0.40147000 0.89293500 0.63804100 1
S S7 1 0.25489400 0.36195900 0.76342900 1
S S8 1 0.09853000 0.74146500 0.98657100 1
S S9 1 0.24510600 0.35706500 0.25853500 1
S S10 1 0.75489400 0.01342900 0.11195900 1
S S11 1 0.74510600 0.50853500 0.10706500 1
S S12 1 0.59853000 0.23657100 0.49146500 1
S S13 1 0.90147000 0.88804100 0.64293500 1
| 0.06218
| 2.0344
| null | -0.000024
| 2,275.421434
| 41.840656
|
[
2.032685156172559e-8,
1.7779997891217552,
5.9065131458155244,
1.992610586151704,
4.781953818651175,
12.738224775815526,
2.032685156172559e-8,
1.7779997891217552,
0.9251984841844754,
1.992610586151704,
4.781953818651175,
7.756910114184476,
1.9926106252390332,
1.388373837370453,
10.247567445,
-1.8760477920188966e-8,
5.171579770402478,
3.4158558150000005,
1.9926106257193725,
3.519509639501665,
1.5418615681240997,
1.9926106257193725,
3.519509639501665,
5.289850061875901,
-1.9240816895974393e-8,
3.0404439682712656,
12.1215616918759,
-1.9240816895974393e-8,
3.0404439682712656,
8.3735731981241,
1.9926106063388977,
5.940330303371152,
10.247567445000001,
1.3965759846302896e-10,
0.6196233044017796,
3.415855815,
1.992610605,
0,
1.2201220996801606e-16,
1.992610605,
0,
6.83171163
] |
[
3.98522121,
0,
2.440244199360321e-16,
-1.9926106035214446,
6.559953607772931,
4.198033512171e-16,
0,
0,
13.66342326
] |
[
65,
65,
65,
65,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003450396>
|
Tb2PbS4
|
Cmcm
|
Pb-S-Tb
| 14
|
# generated using pymatgen
data_Tb2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98522121
_cell_length_b 6.85590901
_cell_length_c 13.66342326
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.89635620
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2PbS4
_chemical_formula_sum 'Tb4 Pb2 S8'
_cell_volume 357.20104663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13551924 0.27103847 0.43228648 1
Tb Tb1 1 0.86448076 0.72896153 0.93228648 1
Tb Tb2 1 0.13551924 0.27103847 0.06771352 1
Tb Tb3 1 0.86448076 0.72896153 0.56771352 1
Pb Pb4 1 0.60582193 0.21164385 0.75000000 1
Pb Pb5 1 0.39417807 0.78835615 0.25000000 1
S S6 1 0.76825721 0.53651441 0.11284592 1
S S7 1 0.76825721 0.53651441 0.38715408 1
S S8 1 0.23174279 0.46348559 0.88715408 1
S S9 1 0.23174279 0.46348559 0.61284592 1
S S10 1 0.95277228 0.90554456 0.75000000 1
S S11 1 0.04722772 0.09445544 0.25000000 1
S S12 1 0.50000000 0.00000000 0.00000000 1
S S13 1 0.50000000 0.00000000 0.50000000 1
| 0.012834
| null | null | -0
| 2,275.421434
| 38.974163
|
[
1.8927200549128117e-8,
1.7378691628831413,
1.9946943981622551,
1.9362074652630001,
1.4982955644985982,
5.31141497076954,
1.936207485,
0,
1.1855851494951985e-16,
0,
0,
4.10225902
] |
[
3.87241497,
0,
2.371170298990397e-16,
-1.9362074858097988,
3.2361647273817393,
-0.898408671068205,
0,
0,
8.20451804
] |
[
65,
65,
82,
16
] |
[
1,
1,
1
] |
alex<agm003636802>
|
Tb2PbS
|
R-3m
|
Pb-S-Tb
| 4
|
# generated using pymatgen
data_Tb2PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87241497
_cell_length_b 3.87669959
_cell_length_c 8.20451804
_cell_angle_alpha 103.39987342
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.96344624
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2PbS
_chemical_formula_sum 'Tb2 Pb1 S1'
_cell_volume 102.81715553
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26850753 0.53701505 0.30192552 1
Tb Tb1 1 0.73149247 0.46298495 0.69807448 1
Pb Pb2 1 0.50000000 1.00000000 0.00000000 1
S S3 1 0.00000000 0.00000000 0.50000000 1
| 0.026551
| null | null | -0.000037
| 2,495.64349
| 53.357838
|
[
5.131160121823976,
3.0704216911878963,
3.2829391384064683,
4.020823939335392,
2.406010482361336,
8.033072463718767,
2.749180751345115,
1.6450751899213196,
5.06176927624423,
1.8265564103287029,
1.092988386505071,
0.5973268804650006
] |
[
3.7286349282070983,
0,
0.8715625103312004,
1.762454285749952,
3.2857987337156818,
0.8715625103312002,
0,
0,
8.41152497
] |
[
65,
65,
82,
16
] |
[
1,
1,
1
] |
alex<agm005114324>
|
Tb2PbS
|
R3m
|
Pb-S-Tb
| 4
|
# generated using pymatgen
data_Tb2PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82914346
_cell_length_b 3.82914346
_cell_length_c 8.41152497
_cell_angle_alpha 76.84342522
_cell_angle_beta 76.84342522
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2PbS
_chemical_formula_sum 'Tb2 Pb1 S1'
_cell_volume 103.05416769
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06554785 0.06554785 0.80335644 1
Tb Tb1 1 0.26775476 0.26775476 0.19673573 1
Pb Pb2 1 0.49933781 0.49933781 0.50198656 1
S S3 1 0.66735991 0.66735991 0.99792028 1
| 0.032779
| null | null | 0.000662
| 2,495.64349
| 57.80933
|
[
4.524828706783305,
1.968381806214522,
0.489899715539957,
0.5208429970240798,
4.5569863732587175,
1.8844631220690125,
6.032201262758903,
7.528468518699287,
3.344860220973818,
1.9587153578376493,
0.596671878884471,
4.5161953354535225,
7.470073623572472,
3.5681540243250396,
5.976592434358329,
3.4660879138132463,
6.156758591369236,
7.371155840887384,
0,
0,
0,
3.995458310298276,
4.062570198791879,
3.9305277782136705,
5.317356319625441,
7.474477123260152,
0.6978256123705406,
7.172197410710299,
2.684026865884652,
0.48860484639852464,
3.2228625944756897,
4.303729240876404,
1.3643308916395662,
0.5305487650767956,
7.215907611583089,
2.555845449139478,
4.279531543330963,
1.4884346380134883,
3.2000780555361694,
6.557149569666279,
4.831041996276555,
3.6345256287326118,
1.4337670509302727,
3.294098401307203,
4.22652992769473,
3.7113850772655907,
6.636705759570271,
4.660977500891172,
7.460367855519756,
0.9092327860006695,
5.305210107287863,
4.768054026120862,
3.821411156707355,
6.4967246647877746,
0.8187192098862528,
5.441113531699106,
7.372450710028817,
2.6735603009711113,
0.6506632743236065,
7.1632299440568
] |
[
8.126267678918559,
0,
-0.13315145678633003,
-0.13535105832200695,
8.125140397583758,
-0.13315145678633003,
0,
0,
8.12735847
] |
[
65,
65,
65,
65,
65,
65,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003568891>
|
Tb3PbS6
|
R-3
|
Pb-S-Tb
| 20
|
# generated using pymatgen
data_Tb3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12735847
_cell_length_b 8.12735847
_cell_length_c 8.12735847
_cell_angle_alpha 90.93872540
_cell_angle_beta 90.93872540
_cell_angle_gamma 90.93872540
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3PbS6
_chemical_formula_sum 'Tb6 Pb2 S12'
_cell_volume 536.62563200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75774181 0.43914983 0.92656473 1
Tb Tb1 1 0.43914983 0.92656473 0.75774181 1
Tb Tb2 1 0.07343527 0.24225819 0.56085017 1
Tb Tb3 1 0.92656473 0.75774181 0.43914983 1
Tb Tb4 1 0.56085017 0.07343527 0.24225819 1
Tb Tb5 1 0.24225819 0.56085017 0.07343527 1
Pb Pb6 1 0.00000000 0.00000000 0.00000000 1
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1
S S8 1 0.08008025 0.33033606 0.88809636 1
S S9 1 0.66966394 0.11190364 0.91991975 1
S S10 1 0.47031940 0.59457951 0.81681121 1
S S11 1 0.11190364 0.91991975 0.66966394 1
S S12 1 0.81681121 0.47031940 0.59457951 1
S S13 1 0.40542049 0.18318879 0.52968060 1
S S14 1 0.59457951 0.81681121 0.47031940 1
S S15 1 0.18318879 0.52968060 0.40542049 1
S S16 1 0.88809636 0.08008025 0.33033606 1
S S17 1 0.52968060 0.40542049 0.18318879 1
S S18 1 0.33033606 0.88809636 0.08008025 1
S S19 1 0.91991975 0.66966394 0.11190364 1
| 0.091302
| null | null | -0
| 2,331.623589
| 47.473976
|
[
5.507001623923606,
3.894038192281711,
9.538406610000001,
1.8356672079745358,
1.298012730760572,
3.1794688700000004,
3.671334415949072,
2.5960254615211418,
6.358937740000002,
0,
0,
0,
5.664457814354831,
4.005376532275431,
6.358937740000003,
4.667896115151951,
1.186674390766853,
8.085033235896562,
1.6782110175433125,
1.186674390766852,
6.358937740000001,
4.667896115151951,
1.186674390766853,
4.632842244103441,
2.6747727167461925,
4.005376532275431,
8.085033235896562,
2.6747727167461925,
4.005376532275431,
4.632842244103441
] |
[
5.507001623923605,
0,
3.179468870000001,
1.8356672079745353,
5.192050923042281,
3.1794688700000004,
0,
0,
6.358937739999999
] |
[
55,
55,
11,
21,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-6204
|
Cs2NaScF6
|
Fm-3m
|
Cs-F-Na-Sc
| 10
|
# generated using pymatgen
data_Cs2NaScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35893774
_cell_length_b 6.35893774
_cell_length_c 6.35893774
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaScF6
_chemical_formula_sum 'Cs2 Na1 Sc1 F6'
_cell_volume 181.81877256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77144400 0.77144400 0.22855600 1
F F5 1 0.22855600 0.77144400 0.77144400 1
F F6 1 0.22855600 0.22855600 0.77144400 1
F F7 1 0.77144400 0.22855600 0.77144400 1
F F8 1 0.22855600 0.77144400 0.22855600 1
F F9 1 0.77144400 0.22855600 0.22855600 1
| 0
| 6.8066
| null | 0
| 4,421.352954
| 24.741407
|
[
2.184753719003023,
4.021774433706889,
3.72600985911224,
6.414948603335886,
2.5458912323066034,
11.44483086566673,
0,
0,
3.955045845,
3.2454508673793607,
0,
5.6496854679956225,
4.299851161169454,
3.283832833006746,
7.585420362389486,
3.2454508673793607,
0,
1.6946396229956229,
5.004514660494157,
4.659776391380558,
6.235899947974543,
1.0706082087403892,
0.8274846289773174,
5.859740514297745,
3.8753919497569522,
0.6083766627407283,
3.5186138030203864,
2.577914728667321,
4.312082003692133,
7.85275630371842,
1.3886982861130794,
0.6083766627407283,
2.220165672124533,
5.064608392311194,
4.312082003692133,
9.151204434614273,
3.595187661844751,
1.9078892746329346,
8.934940776804428,
7.529094113598519,
5.740181037036175,
9.311100210481225,
4.724310372581956,
5.9592890032727635,
11.652226921758585,
6.021787593671586,
2.2555836623213583,
7.318084421060551,
7.2110040362258285,
5.9592890032727635,
12.950675052654438,
3.5350939300277147,
2.2555836623213583,
6.019636290164698
] |
[
6.4909017347587215,
0,
3.3892792459912457,
2.1088005875801867,
6.567665666013492,
3.871469788787725,
0,
0,
7.91009169
] |
[
55,
55,
11,
11,
21,
21,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm005072097>
|
CsNaScF6
|
Imma
|
Cs-F-Na-Sc
| 18
|
# generated using pymatgen
data_CsNaScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32250088
_cell_length_b 7.91009169
_cell_length_c 7.91009169
_cell_angle_alpha 60.69659679
_cell_angle_beta 62.42830665
_cell_angle_gamma 62.42830665
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNaScF6
_chemical_formula_sum 'Cs2 Na2 Sc2 F12'
_cell_volume 337.20778186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13764020 0.61235980 0.11235980 1
Cs Cs1 1 0.86235980 0.38764020 0.88764020 1
Na Na2 1 0.00000000 1.00000000 0.50000000 1
Na Na3 1 0.50000000 0.00000000 0.50000000 1
Sc Sc4 1 0.50000000 0.50000000 0.50000000 1
Sc Sc5 1 0.50000000 1.00000000 1.00000000 1
F F6 1 0.54049732 0.70950268 0.20950268 1
F F7 1 0.12400628 0.12599372 0.62599372 1
F F8 1 0.56695502 0.09263210 0.15656235 1
F F9 1 0.18385052 0.65656235 0.59263210 1
F F10 1 0.18385052 0.09263210 0.15656235 1
F F11 1 0.56695502 0.65656235 0.59263210 1
F F12 1 0.45950268 0.29049732 0.79049732 1
F F13 1 0.87599372 0.87400628 0.37400628 1
F F14 1 0.43304498 0.90736790 0.84343765 1
F F15 1 0.81614948 0.34343765 0.40736790 1
F F16 1 0.81614948 0.90736790 0.84343765 1
F F17 1 0.43304498 0.34343765 0.40736790 1
| 0.080569
| null | null | 0.005924
| 3,754.951721
| 27.727451
|
[
1.247142156908136e-9,
2.9224093456288194,
1.0134336957326746,
2.17215300066017,
1.546967545987638,
2.9148875056537924,
2.1721530018236535,
4.273341082396377,
-0.6085897677546465,
8.36585359001276e-11,
0.19603580922008104,
4.536910969141113,
2.1721530005207264,
1.2202114014415586,
0.1426025512025278,
1.3865856514714525e-9,
3.2491654901748985,
3.7857186501839393,
2.1721530012187533,
2.855887139974,
0.9683022652683386,
6.885588882370001e-10,
1.6134897516424573,
2.960018936118128,
2.1721530000561016,
0.1314622518900065,
4.748213338378782,
1.8512108576880508e-9,
4.337914639726451,
-0.8198921369923147
] |
[
4.344306,
0,
2.6601202187083204e-16,
-2.1721529980926872,
4.469376891616458,
-2.255129098613533,
0,
0,
6.1834503
] |
[
12,
12,
12,
12,
25,
25,
7,
7,
7,
7
] |
[
1,
1,
1
] |
mp-1402707
|
Mg2MnN2
|
C2/m
|
Mg-Mn-N
| 10
|
# generated using pymatgen
data_Mg2MnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34430600
_cell_length_b 5.45703085
_cell_length_c 6.18345030
_cell_angle_alpha 114.40928688
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.45612351
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2MnN2
_chemical_formula_sum 'Mg4 Mn2 N4'
_cell_volume 120.05997874
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32693700 0.65387400 0.40236500 1
Mg Mg1 1 0.67306300 0.34612600 0.59763500 1
Mg Mg2 1 0.97806900 0.95613800 0.25028500 1
Mg Mg3 1 0.02193100 0.04386200 0.74971500 1
Mn Mn4 1 0.63650800 0.27301600 0.12263200 1
Mn Mn5 1 0.36349200 0.72698400 0.87736800 1
N N6 1 0.81949500 0.63899000 0.38963800 1
N N7 1 0.18050500 0.36101000 0.61036200 1
N N8 1 0.51470700 0.02941400 0.77861800 1
N N9 1 0.48529300 0.97058600 0.22138200 1
| 0.093336
| 0
| null | 0.034413
| 1,042.860095
| 117.203705
|
[
5.699380351522744,
4.0517762266684745,
9.732941124640744,
3.3244480453708083,
2.36340070783819,
5.677223680794725,
0,
0,
0,
0,
0,
3.894152095,
3.3961188268996847,
1.4210414801487647e-16,
1.9054651538588674,
1.1157953715470919,
3.2075884672533315,
9.693769343858866,
4.114265374470792,
5.930642662204844,
7.026009880209768,
7.003365536121686,
2.3436314419897357,
11.959781631208163,
8.221210838241438,
5.844583897601438,
9.789210655189905,
2.725155658872351,
1.9373546300765772,
9.501826164868287,
4.514485156949557,
5.844583897601438,
11.959781631208163,
6.953154607489632,
1.9373546300765772,
7.026009880209768,
4.909563022422761,
0.4845342723018198,
8.3841549252257,
2.0204628607718664,
4.071545492516927,
3.4503831742273063,
0.8026175586521155,
0.570593036905225,
5.620954150245565,
6.298672738021202,
4.477822304430086,
5.90833864056718,
4.509343239943996,
0.570593036905225,
3.4503831742273063,
2.0706737894039207,
4.477822304430086,
8.384154925225701
] |
[
6.792237653799369,
0,
3.8109303077177343,
2.2315907430941837,
6.415176934506663,
3.8109303077177343,
0,
0,
7.78830419
] |
[
55,
55,
11,
21,
21,
21,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004497853>
|
Cs2NaSc3F12
|
R-3m
|
Cs-F-Na-Sc
| 18
|
# generated using pymatgen
data_Cs2NaSc3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78830419
_cell_length_b 7.78830419
_cell_length_c 7.78830419
_cell_angle_alpha 60.70446324
_cell_angle_beta 60.70446324
_cell_angle_gamma 60.70446324
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaSc3F12
_chemical_formula_sum 'Cs2 Na1 Sc3 F12'
_cell_volume 339.36294272
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36840772 0.36840772 0.36840772 1
Cs Cs1 1 0.63159228 0.63159228 0.63159228 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 1.00000000 0.00000000 0.50000000 1
Sc Sc4 1 1.00000000 0.50000000 0.00000000 1
Sc Sc5 1 0.50000000 0.00000000 0.00000000 1
F F6 1 0.07552937 0.69800449 0.69800449 1
F F7 1 0.63467392 0.08894424 0.08894424 1
F F8 1 0.08894424 0.08894424 0.63467392 1
F F9 1 0.69800449 0.69800449 0.07552937 1
F F10 1 0.08894424 0.63467392 0.08894424 1
F F11 1 0.69800449 0.07552937 0.69800449 1
F F12 1 0.92447063 0.30199551 0.30199551 1
F F13 1 0.36532608 0.91105576 0.91105576 1
F F14 1 0.91105576 0.91105576 0.36532608 1
F F15 1 0.30199551 0.30199551 0.92447063 1
F F16 1 0.91105576 0.36532608 0.91105576 1
F F17 1 0.30199551 0.92447063 0.30199551 1
| 0.000628
| null | null | 0
| 3,921.183654
| 32.798008
|
[
0.7296324717693531,
1.50750625,
1.8732280559369239,
3.9223304453288663,
4.52251875,
4.0341765060894454,
1.856147159810941,
1.50750625,
5.443680862525947,
2.7958157572872784,
4.52251875,
0.4637236995004219,
1.5573608855715562,
2.731619415075,
4.667538943019228,
3.0946020315266627,
5.7466319150750005,
1.2398656190071418,
3.094602031526663,
3.298405584925,
1.2398656190071415,
1.5573608855715564,
0.283393084925,
4.667538943019228,
0.9676594583485175,
4.52251875,
0.6019429566949873,
3.684303458749702,
1.50750625,
5.305461605331382
] |
[
4.65196291709822,
0,
-1.492866647973631,
-3.6923254075142593e-16,
6.030025,
3.6923254075142593e-16,
0,
0,
7.40027121
] |
[
37,
37,
16,
16,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] |
mp-6384
|
RbSO2F
|
P2_1/m
|
F-O-Rb-S
| 10
|
# generated using pymatgen
data_RbSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88563300
_cell_length_b 6.03002500
_cell_length_c 7.40027121
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.79201355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSO2F
_chemical_formula_sum 'Rb2 S2 O4 F2'
_cell_volume 207.58835784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15684400 0.25000000 0.28477000 1
Rb Rb1 1 0.84315600 0.75000000 0.71523000 1
S S2 1 0.39900300 0.25000000 0.81609700 1
S S3 1 0.60099700 0.75000000 0.18390300 1
O O4 1 0.33477500 0.45300300 0.69826000 1
O O5 1 0.66522500 0.95300300 0.30174000 1
O O6 1 0.66522500 0.54699700 0.30174000 1
O O7 1 0.33477500 0.04699700 0.69826000 1
F F8 1 0.20801100 0.75000000 0.12330300 1
F F9 1 0.79198900 0.25000000 0.87669700 1
| 0.011755
| 4.1099
| null | -0
| 3,497.115016
| 19.889671
|
[
1.912300205678517,
1.2883765700198762,
2.9301330391343128,
2.355841953634958,
6.104262502198968,
0.08789922352996907,
5.136295036262893,
1.2883764960934865,
5.209841645403319,
2.8157614593665414,
2.3002887684962188,
-0.8262229412602375,
-2.196225216948994,
6.380726799816111,
3.1059315781178274,
4.852369982310994,
3.8039736597763576,
2.19180935193417,
4.427758895999439,
5.092350229796235,
-3.105931487926664,
6.46436737626247,
1.0119122724027318,
-0.08789931545354675,
-0.8681528769494169,
6.1042625761253575,
-2.191809382739038,
1.4523806999469344,
5.092350303722625,
3.84425520392452,
-0.5842278229975179,
3.5886654124424866,
0.8262229107301117,
-0.1596167366859645,
2.300288842422609,
6.123963750590946,
0,
0,
0,
-2.1340710796567377,
3.6963195361094217,
3.0180322636678585,
2.1340710796567373,
3.696319536109422,
-3.018032263667859,
-8.881784197001252e-16,
7.392639072218844,
0,
3.760971798578559e-17,
6.514194239527672e-17,
4.527048395,
-2.1340710796567377,
3.6963195361094217,
-1.509016131332141,
2.1340710796567373,
3.696319536109422,
1.5090161313321406,
-8.881784197001252e-16,
7.392639072218844,
4.527048395
] |
[
8.53628431862695,
0,
-3.018032264671435,
-4.268142159313476,
7.392639072218844,
-3.0180322626642826,
0,
0,
9.05409679
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
16,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004709173>
|
Rb12SO3F4
|
Im-3
|
F-O-Rb-S
| 20
|
# generated using pymatgen
data_Rb12SO3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05409679
_cell_length_b 9.05409679
_cell_length_c 9.05409679
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb12SO3F4
_chemical_formula_sum 'Rb12 S1 O3 F4'
_cell_volume 571.36483559
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17427830 0.86311894 0.68884064 1
Rb Rb1 1 0.82572170 0.13688106 0.31115936 1
Rb Rb2 1 0.17427830 0.48543765 0.31115936 1
Rb Rb3 1 0.68884064 0.82572170 0.51456235 1
Rb Rb4 1 0.51456235 0.68884064 0.82572170 1
Rb Rb5 1 0.86311894 0.68884064 0.17427830 1
Rb Rb6 1 0.31115936 0.82572170 0.13688106 1
Rb Rb7 1 0.48543765 0.31115936 0.17427830 1
Rb Rb8 1 0.82572170 0.51456235 0.68884064 1
Rb Rb9 1 0.31115936 0.17427830 0.48543765 1
Rb Rb10 1 0.13688106 0.31115936 0.82572170 1
Rb Rb11 1 0.68884064 0.17427830 0.86311894 1
S S12 1 0.00000000 0.00000000 0.00000000 1
O O13 1 0.50000000 0.50000000 1.00000000 1
O O14 1 0.50000000 1.00000000 0.50000000 1
O O15 1 0.00000000 0.50000000 0.50000000 1
F F16 1 0.50000000 0.00000000 0.00000000 1
F F17 1 1.00000000 0.50000000 1.00000000 1
F F18 1 0.00000000 0.00000000 0.50000000 1
F F19 1 0.50000000 0.50000000 0.50000000 1
| 0.038499
| null | null | 0
| 5,351.522769
| 20.09116
|
[
0,
0,
6.402176356959832,
0,
0,
19.888029033040166,
-6.629879308513629e-16,
2.2603223721220513,
10.236778694565395,
1.9574965950000003,
1.1301611860610254,
16.053426695434606,
-6.629879308513629e-16,
2.2603223721220513,
23.527986839901835,
1.9574965950000003,
1.1301611860610254,
2.762218550098164,
-6.629879308513629e-16,
2.2603223721220513,
14.898085479329334,
1.9574965950000003,
1.1301611860610254,
18.454793247607142,
-6.629879308513629e-16,
2.2603223721220513,
1.8249445974248966,
1.9574965950000003,
1.1301611860610254,
11.392119910670662,
-6.629879308513629e-16,
2.2603223721220513,
21.315370291522697,
-6.629879308513629e-16,
2.2603223721220513,
7.835412142392857,
1.9574965950000003,
1.1301611860610254,
4.974835098477304,
1.9574965950000003,
1.1301611860610254,
24.4652607925751
] |
[
3.9149931900000006,
0,
1.1090273100985974e-15,
-1.9574965950000014,
3.390483558183077,
2.397241939408593e-16,
0,
0,
26.29020539
] |
[
48,
48,
49,
49,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-630773
|
CdInGaS4
|
P-3m1
|
Cd-Ga-In-S
| 14
|
# generated using pymatgen
data_CdInGaS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91499319
_cell_length_b 3.91499319
_cell_length_c 26.29020539
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdInGaS4
_chemical_formula_sum 'Cd2 In2 Ga2 S8'
_cell_volume 348.96882537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.75648055 1
Cd Cd1 1 0.00000000 0.00000000 0.24351945 1
In In2 1 0.66666667 0.33333333 0.61062386 1
In In3 1 0.33333333 0.66666667 0.38937614 1
Ga Ga4 1 0.66666667 0.33333333 0.10506645 1
Ga Ga5 1 0.33333333 0.66666667 0.89493355 1
S S6 1 0.66666667 0.33333333 0.43332183 1
S S7 1 0.33333333 0.66666667 0.29803541 1
S S8 1 0.66666667 0.33333333 0.93058462 1
S S9 1 0.33333333 0.66666667 0.56667817 1
S S10 1 0.66666667 0.33333333 0.18922770 1
S S11 1 0.66666667 0.33333333 0.70196459 1
S S12 1 0.33333333 0.66666667 0.81077230 1
S S13 1 0.33333333 0.66666667 0.06941538 1
| 0.080175
| 0.2643
| null | null | 1,496.909777
| 28.851456
|
[
0.6968933086045117,
4.897160878707246,
3.8799358145528364,
0.49053109446253523,
1.9556754989486433,
5.954532681268031,
4.008181609996278,
3.9272952605685605,
2.8341804751152724,
3.801819395854303,
0.9858098808099587,
4.908777341830467,
1.1246781761147036,
1.4707426898793008,
2.197178289095826,
3.3740345283441107,
4.412228069637903,
-0.9231739159796852,
0.3260647802729877,
4.412228069637903,
0.6370021881916514,
4.172647924185827,
1.470742689879301,
0.6370021849244898,
5.282205342068193,
2.9217119502496662,
-2.4932563537330554,
3.985342851070382,
1.2258036727344046,
2.487893790558155,
-0.7834926376093787,
2.9612588092675383,
3.767260726849196,
1.264810361283079,
0.019773429508936104,
4.6877533605716515,
1.9370398521779237,
4.1672890524930075,
1.5674011568357005,
3.2339023431757354,
5.863197330008267,
-3.413748987455509,
2.561672852280892,
1.7156817070241974,
-0.2933967837195597,
0.5133698533884343,
4.657167086782799,
-1.2138894174420145,
2.2493563522294076,
2.9414853797586016,
4.394356578191652,
0,
0,
0
] |
[
6.095939496142247,
0,
-3.120352208342672,
-1.5972267916834317,
5.882970759517204,
-3.1203522018083483,
0,
0,
7.514708783267162
] |
[
38,
38,
38,
38,
38,
38,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] |
mp-6509
|
Sr3GaO4F
|
I4/mcm
|
F-Ga-O-Sr
| 18
|
# generated using pymatgen
data_Sr3GaO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84814400
_cell_length_b 6.84814400
_cell_length_c 7.51470878
_cell_angle_alpha 117.10672084
_cell_angle_beta 117.10672084
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GaO4F
_chemical_formula_sum 'Sr6 Ga2 O8 F2'
_cell_volume 269.49424331
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83242992 0.66757008 0.00000000 1
Sr Sr1 1 0.33242992 0.83242992 0.00000000 1
Sr Sr2 1 0.66757008 0.16757008 0.00000000 1
Sr Sr3 1 0.16757008 0.33242992 0.00000000 1
Sr Sr4 1 0.25000000 0.25000000 0.50000000 1
Sr Sr5 1 0.75000000 0.75000000 0.50000000 1
Ga Ga6 1 0.75000000 0.25000000 0.50000000 1
Ga Ga7 1 0.25000000 0.75000000 0.50000000 1
O O8 1 0.49663887 0.29163526 0.28827413 1
O O9 1 0.20836474 0.00336113 0.71172587 1
O O10 1 0.50336113 0.70836474 0.71172587 1
O O11 1 0.00336113 0.50336113 0.71172587 1
O O12 1 0.70836474 0.20836474 0.71172587 1
O O13 1 0.99663887 0.49663887 0.28827413 1
O O14 1 0.29163526 0.79163526 0.28827413 1
O O15 1 0.79163526 0.99663887 0.28827413 1
F F16 1 0.50000000 0.50000000 0.00000000 1
F F17 1 0.00000000 0.00000000 0.00000000 1
| 0
| 3.6718
| null | null | 2,361.8857
| 83.195114
|
[
0,
0,
0,
2.433040641550533,
0.8355029537267723,
1.798629479774822,
0.5789346072301234,
2.5065088611803175,
1.7986294804689098,
1.0737119486605773,
1.191363713789894,
3.3357998292305053,
1.9382633001200789,
2.1506481011171954,
0.26145913101322615,
1.5059876243903276,
1.671005907453545,
-1.081531535225179
] |
[
3.360093658710737,
0,
-1.081531535919267,
-0.34811840993008186,
3.342011814907089,
-1.0815315345310907,
0,
0,
5.7603220306940885
] |
[
67,
28,
28,
5,
5,
6
] |
[
1,
1,
1
] |
mp-6646
|
HoNi2B2C
|
I4/mmm
|
B-C-Ho-Ni
| 6
|
# generated using pymatgen
data_HoNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52986400
_cell_length_b 3.52986400
_cell_length_c 5.76032203
_cell_angle_alpha 107.84209061
_cell_angle_beta 107.84209061
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNi2B2C
_chemical_formula_sum 'Ho1 Ni2 B2 C1'
_cell_volume 64.68537906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
B B3 1 0.35648100 0.35648100 0.71296200 1
B B4 1 0.64351900 0.64351900 0.28703800 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| 0
| 0
| null | -0.00005
| 2,331.425737
| 182.091599
|
[
2.1249667289137784,
2.189371133998433,
1.8103214497178803,
1.2893294226993128,
1.3284069730897312,
7.462710078452364,
0,
0,
0,
0.8010489662084201,
2.6383335803161234,
4.6365157639175925,
2.613247185404671,
0.8794445267720412,
4.636515764252652,
2.7453327651979227,
2.82853949078857,
5.4010344124413825,
0.6689633864151678,
0.6892386162995948,
3.8719971157288624,
2.9942135139211867,
3.0849633879710034,
6.841569859699162,
1.7071480758065454,
1.7588890535440824,
9.881067573917592,
0.4200826376919045,
0.4328147191171612,
2.4314616684710817
] |
[
3.519346295002796,
0,
-0.6080360454122872,
-0.10505014338970524,
3.517778107088165,
-0.608036046082408,
0,
0,
10.48910361966494
] |
[
67,
67,
67,
28,
28,
5,
5,
6,
6,
6
] |
[
1,
1,
1
] |
alex<agm004487723>
|
Ho3Ni2B2C3
|
I4/mmm
|
B-C-Ho-Ni
| 10
|
# generated using pymatgen
data_Ho3Ni2B2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57148515
_cell_length_b 3.57148515
_cell_length_c 10.48910362
_cell_angle_alpha 99.80220348
_cell_angle_beta 99.80220348
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Ni2B2C3
_chemical_formula_sum 'Ho3 Ni2 B2 C3'
_cell_volume 129.85803300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.62237329 0.62237329 0.24474658 1
Ho Ho1 1 0.37762671 0.37762671 0.75525342 1
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.75000000 0.25000000 0.50000000 1
Ni Ni4 1 0.25000000 0.75000000 0.50000000 1
B B5 1 0.80406990 0.80406990 0.60813980 1
B B6 1 0.19593010 0.19593010 0.39186020 1
C C7 1 0.87696361 0.87696361 0.75392723 1
C C8 1 0.50000000 0.50000000 1.00000000 1
C C9 1 0.12303639 0.12303639 0.24607277 1
| 0.063799
| null | null | -0.000357
| 2,644.234071
| 157.306824
|
[
1.6804941444445767,
1.1882888052810443,
2.910701239999999,
5.041482433333732,
3.5648664158431376,
8.73210372,
3.3609882888891542,
2.3765776105620917,
5.821402479999999,
0,
0,
0,
4.262203655062009,
1.1020666171014053,
7.382353282773174,
5.163419021234865,
3.651088604022777,
5.821402480000001,
1.558557556543444,
1.1020666171014053,
5.821402479999999,
2.4597729227163,
3.6510886040227777,
4.260451677226825,
4.262203655062009,
1.1020666171014053,
4.260451677226825,
2.4597729227163,
3.6510886040227777,
7.382353282773174
] |
[
5.041482433333732,
0,
2.9107012400000003,
1.6804941444445771,
4.753155221124183,
2.91070124,
0,
0,
5.821402479999999
] |
[
56,
56,
3,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6270
|
Ba2LiReO6
|
Fm-3m
|
Ba-Li-O-Re
| 10
|
# generated using pymatgen
data_Ba2LiReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82140248
_cell_length_b 5.82140248
_cell_length_c 5.82140248
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LiReO6
_chemical_formula_sum 'Ba2 Li1 Re1 O6'
_cell_volume 139.49796830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.23186001 0.76813999 0.76813999 1
O O5 1 0.76813999 0.76813999 0.23186001 1
O O6 1 0.23186001 0.23186001 0.76813999 1
O O7 1 0.76813999 0.23186001 0.23186001 1
O O8 1 0.76813999 0.23186001 0.76813999 1
O O9 1 0.23186001 0.76813999 0.23186001 1
| 0
| 1.8198
| null | null | 2,347.182433
| 116.53038
|
[
0,
0,
0,
2.8349355490210697,
0.9577112600963456,
4.052754924555234,
0.8361654765692407,
2.8731337802890367,
4.05275492381292,
1.4129652629649152,
1.4744489674953773,
6.8484076043527065,
2.2581357626253955,
2.356396072890005,
1.2571022440154467,
3.3415130939681177,
1.4863319423430494,
6.508051891849591,
2.635067859267383,
2.7497299645256437,
3.0840293936856655,
2.328358004074021,
0.4290905778496416,
1.597457957260877,
0.3295879316221921,
2.344513098042333,
1.5974579565185623,
1.0360331663229279,
1.0811150758597385,
5.021480454682488,
1.3427430215162892,
3.4017544625357403,
6.508051891107276,
1.8355505127951552,
1.915422520192691,
8.89660789381292
] |
[
3.8343205852469837,
0,
-0.7910980447024517,
-0.1632195596566734,
3.830845040385382,
-0.7910980461870812,
0,
0,
9.687705939257686
] |
[
56,
3,
3,
75,
75,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004588499>
|
BaLi2Re2O7
|
I4/mmm
|
Ba-Li-O-Re
| 12
|
# generated using pymatgen
data_BaLi2Re2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91507988
_cell_length_b 3.91507988
_cell_length_c 9.68770594
_cell_angle_alpha 101.65770225
_cell_angle_beta 101.65770225
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLi2Re2O7
_chemical_formula_sum 'Ba1 Li2 Re2 O7'
_cell_volume 142.29969020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Li Li2 1 0.75000000 0.25000000 0.50000000 1
Re Re3 1 0.38488870 0.38488870 0.76977739 1
Re Re4 1 0.61511130 0.61511130 0.23022261 1
O O5 1 0.38799062 0.88799062 0.77598125 1
O O6 1 0.71778679 0.71778679 0.43557359 1
O O7 1 0.11200938 0.61200938 0.22401875 1
O O8 1 0.61200938 0.11200938 0.22401875 1
O O9 1 0.28221321 0.28221321 0.56442641 1
O O10 1 0.88799062 0.38799062 0.77598125 1
O O11 1 0.50000000 0.50000000 0.00000000 1
| 0.078805
| null | null | -0.000008
| 2,610.244694
| 135.711899
|
[
3.3317628253689726,
5.770782491029003,
-1.177956043855604,
1.6658814126844863,
2.8853912455145014,
1.1779560430721983,
3.3317628253689735,
2.665985542278653e-16,
-1.1779560438556025,
-1.665881412684487,
2.8853912455145014,
-1.177956043072199,
0,
0,
0,
-1.665881412684487,
2.8853912455145014,
2.355912086927801,
1.6658814126844863,
2.8853912455145014,
-2.355912086927802,
3.331762825368974,
4.976819444625018e-16,
2.355912086144398,
2.49882211902673,
1.442695622757251,
3.5338681296082974,
-2.4441714466256004,
4.233429127026177,
3.4565804082956397,
-0.887591378743373,
1.537353364002825,
1.2552437655599618,
0.8329407063422427,
4.328086868271752,
-1.1779560434639014,
0.8875913787433731,
1.5373533640028259,
-1.2552437655599629,
2.4441714466256,
4.233429127026178,
3.6111558517043583,
4.164703531711217,
1.4426956227572507,
1.1779560426804965,
-0.8329407063422434,
4.328086868271752,
1.1779560434639,
-4.440892098500626e-16,
2.8853912455145014,
3.5338681299999997,
4.888342893251202,
1.5775121600628818e-16,
3.4565804071462356,
3.331762825368973,
2.885391245514502,
-1.1779560438556036,
1.775182757486747,
6.774412831276126e-16,
1.25524376514256
] |
[
6.663525650737947,
0,
-2.3559120877112054,
-3.3317628253689744,
5.770782491029003,
-2.3559120861443983,
0,
0,
7.06773626
] |
[
56,
56,
56,
56,
3,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004703855>
|
Ba4Li(ReO4)3
|
Im-3m
|
Ba-Li-O-Re
| 20
|
# generated using pymatgen
data_Ba4Li(ReO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06773626
_cell_length_b 7.06773626
_cell_length_c 7.06773626
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Li(ReO4)3
_chemical_formula_sum 'Ba4 Li1 Re3 O12'
_cell_volume 271.78101369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ba Ba1 1 1.00000000 0.00000000 0.50000000 1
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1
Ba Ba3 1 1.00000000 0.50000000 1.00000000 1
Li Li4 1 0.00000000 0.00000000 0.00000000 1
Re Re5 1 0.50000000 0.50000000 1.00000000 1
Re Re6 1 0.50000000 0.00000000 0.50000000 1
Re Re7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.25000000 0.75000000 0.50000000 1
O O9 1 0.73359707 0.73359707 1.00000000 1
O O10 1 0.26640293 0.26640293 1.00000000 1
O O11 1 0.75000000 0.25000000 0.50000000 1
O O12 1 0.73359707 0.00000000 0.73359707 1
O O13 1 0.26640293 0.00000000 0.26640293 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 0.26640293 0.26640293 1
O O18 1 0.50000000 0.75000000 0.25000000 1
O O19 1 0.00000000 0.73359707 0.73359707 1
| 0.048509
| null | null | 0.000035
| 2,473.102991
| 144.04512
|
[
3.8828872500000005,
1.5189048830272023,
-0.8600248519346431,
1.2942957499999999,
3.147698953189639,
-1.7822704742093247,
3.88288725,
4.656533305138285,
-0.8230249215019492,
3.8828872500000005,
3.10137824351135,
1.8724214678697808,
1.29429575,
1.5652255927054906,
0.9273160559862518,
1.29429575,
0.010070531078555944,
3.622762445357982
] |
[
5.177183,
0,
3.170110294775046e-16,
-2.857470725455857e-16,
4.666603836216841,
-2.642295326143968,
0,
0,
5.44203285
] |
[
12,
12,
48,
48,
48,
48
] |
[
1,
1,
1
] |
mp-1094757
|
MgCd2
|
Cmcm
|
Cd-Mg
| 6
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17718300
_cell_length_b 5.36273400
_cell_length_c 5.44203285
_cell_angle_alpha 119.51913636
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 131.47876303
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.32548400 0.00000000 1
Mg Mg1 1 0.25000000 0.67451600 0.00000000 1
Cd Cd2 1 0.75000000 0.99784200 0.33325200 1
Cd Cd3 1 0.75000000 0.66459000 0.66674800 1
Cd Cd4 1 0.25000000 0.33541000 0.33325200 1
Cd Cd5 1 0.25000000 0.00215800 0.66674800 1
| 0.03154
| 0
| null | 0.000003
| 1,221.951454
| 42.652615
|
[
0,
0,
2.974149846663319,
2.296145945,
2.296145945,
7.417542216663319,
2.296145945,
2.296145945,
1.4692425233366808,
0,
0,
5.912634893336681,
0,
0,
0,
2.296145945,
2.296145945,
4.44339237,
1.414172040224321,
1.414172040224321,
3.0023067354335353,
3.1781198497756797,
3.1781198497756797,
3.0023067354335358,
0.881973904775679,
3.7103179852243207,
7.445699105433535,
3.7103179852243207,
0.8819739047756793,
7.445699105433535,
0.881973904775679,
3.7103179852243207,
1.441085634566465,
3.7103179852243207,
0.8819739047756793,
1.441085634566465,
1.414172040224321,
1.414172040224321,
5.884478004566465,
3.1781198497756797,
3.1781198497756797,
5.884478004566465,
1.3827063909607433,
1.3827063909607433,
1.6933269558506632e-16,
3.209585499039257,
3.209585499039257,
3.9306086079881866e-16,
0.9134395540392566,
3.6788523359607432,
4.44339237,
3.6788523359607432,
0.9134395540392568,
4.44339237
] |
[
4.59229189,
0,
2.811967781919425e-16,
-2.811967781919425e-16,
4.59229189,
2.811967781919425e-16,
0,
0,
8.88678474
] |
[
22,
22,
22,
22,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003503354>
|
Ti2GeO6
|
P4_2/mnm
|
Ge-O-Ti
| 18
|
# generated using pymatgen
data_Ti2GeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59229189
_cell_length_b 4.59229189
_cell_length_c 8.88678474
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2GeO6
_chemical_formula_sum 'Ti4 Ge2 O12'
_cell_volume 187.41469021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.33467108 1
Ti Ti1 1 0.50000000 0.50000000 0.83467108 1
Ti Ti2 1 0.50000000 0.50000000 0.16532892 1
Ti Ti3 1 0.00000000 0.00000000 0.66532892 1
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1
Ge Ge5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.30794472 0.30794472 0.33783948 1
O O7 1 0.69205528 0.69205528 0.33783948 1
O O8 1 0.19205528 0.80794472 0.83783948 1
O O9 1 0.80794472 0.19205528 0.83783948 1
O O10 1 0.19205528 0.80794472 0.16216052 1
O O11 1 0.80794472 0.19205528 0.16216052 1
O O12 1 0.30794472 0.30794472 0.66216052 1
O O13 1 0.69205528 0.69205528 0.66216052 1
O O14 1 0.30109288 0.30109288 0.00000000 1
O O15 1 0.69890712 0.69890712 0.00000000 1
O O16 1 0.19890712 0.80109288 0.50000000 1
O O17 1 0.80109288 0.19890712 0.50000000 1
| 0.061762
| null | null | 0
| 1,283.005208
| 188.905716
|
[
0,
0,
0,
1.5181835687107368,
5.732486727715776,
0.6857835821426226,
-0.7916582824390546,
2.622377645974131,
2.7034007153149457,
1.8003702445424559,
3.1101090817416455,
4.766809523728785,
4.863154976009756,
2.866243363857888,
-1.7403640614954428,
2.9189856115388624,
0.24849756715975166,
5.129548358953012,
-1.3959637332192931,
5.483989160556026,
1.6945921487287845,
2.128725618109775,
2.8662433638578886,
1.6945921487287843,
3.769363241806228,
3.5504385847576767,
-1.8132447464647117,
-0.5404279863131596,
5.589019782381234,
0.731865704404937,
1.9478765921582366,
1.0978801256053983,
5.20242904392228,
5.179415984857166,
2.1820481429580996,
-0.6907589327273091,
3.1704768628915243,
2.092546827678273,
1.6945921487287845,
1.895157706218323,
3.6399399000375037,
0.6793622799113875,
1.320542285219479,
2.866243363857888,
2.7098220175461822,
5.27714275895876,
0.527950562649167,
1.6945921487287847,
1.4228284847634967,
5.204536165066608,
-1.3736711597121969,
-0.3137943893929297,
2.866243363857888,
4.762855457169766,
-1.2492595575338246,
4.634606602110378,
2.657318593052632,
3.6653854336840066,
0.1434669453345435,
4.0799432301848775
] |
[
5.988006941624963,
0,
-1.3776252262712156,
-1.7305557054054126,
5.732486727715776,
-1.3776252262712156,
0,
0,
6.14443475
] |
[
20,
12,
12,
12,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6524
|
CaMg3(CO3)4
|
R32
|
C-Ca-Mg-O
| 20
|
# generated using pymatgen
data_CaMg3(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14443475
_cell_length_b 6.14443475
_cell_length_c 6.14443475
_cell_angle_alpha 102.95625077
_cell_angle_beta 102.95625077
_cell_angle_gamma 102.95625077
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg3(CO3)4
_chemical_formula_sum 'Ca1 Mg3 C4 O12'
_cell_volume 210.91491334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 1.00000000 0.45745900 0.54254100 1
Mg Mg2 1 0.54254100 0.00000000 0.45745900 1
Mg Mg3 1 0.45745900 0.54254100 0.00000000 1
C C4 1 0.50000000 0.04334900 0.95665100 1
C C5 1 0.95665100 0.50000000 0.04334900 1
C C6 1 0.04334900 0.95665100 0.50000000 1
C C7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.38064600 0.19151900 0.97497300 1
O O9 1 0.02502700 0.80848100 0.61935400 1
O O10 1 0.80848100 0.61935400 0.02502700 1
O O11 1 0.61935400 0.02502700 0.80848100 1
O O12 1 0.63496700 0.36503300 0.50000000 1
O O13 1 0.36503300 0.50000000 0.63496700 1
O O14 1 0.50000000 0.63496700 0.36503300 1
O O15 1 0.90790200 0.09209800 0.50000000 1
O O16 1 0.09209800 0.50000000 0.90790200 1
O O17 1 0.50000000 0.90790200 0.09209800 1
O O18 1 0.19151900 0.97497300 0.38064600 1
O O19 1 0.97497300 0.38064600 0.19151900 1
| 0.003646
| 5.1119
| null | -0
| 613.526213
| 86.326736
|
[
0.23734398732118367,
1.7139699840369413,
2.9686830949999985,
4.354182382678816,
3.4279399680738827,
-1.1460715004796284e-15,
1.875653444605702,
4.19161238919222,
-1.5963361266111287,
1.875653444605702,
4.4285713961388025,
1.4595277801636104,
1.8756534446057023,
1.663636118890626,
0.13680834644751536,
2.7158729253942973,
0.9502975629186041,
4.565019221611125,
2.7158729253942977,
0.7133385559720217,
1.5091553148363874,
2.7158729253942977,
3.4782738332201983,
2.8318747485524822,
0,
0,
0,
1.1396625307213815,
3.7070968988877544,
-2.0464979688456717,
1.1396625307213815,
5.060680732480552,
1.265005978150142,
1.1396625307213817,
1.516042272853341,
0.7814919906955267,
3.451863839278619,
1.4348130532230694,
5.015181063845669,
3.451863839278618,
0.08122921963027165,
1.703677116849856,
3.451863839278619,
3.6258676792574827,
2.1871911043044703
] |
[
4.59152637,
0,
2.8114990361105833e-16,
-3.14851178217822e-16,
5.141909952110824,
-2.9686830950000016,
0,
0,
5.937366189999999
] |
[
11,
11,
1,
1,
1,
1,
1,
1,
78,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-632760
|
Na2H6PtO6
|
P-3
|
H-Na-O-Pt
| 15
|
# generated using pymatgen
data_Na2H6PtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59152637
_cell_length_b 5.93736619
_cell_length_c 5.93736619
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2H6PtO6
_chemical_formula_sum 'Na2 H6 Pt1 O6'
_cell_volume 140.17655572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.05169174 0.66666667 0.33333333 1
Na Na1 1 0.94830826 0.33333333 0.66666667 1
H H2 1 0.40850325 0.67645561 0.81518588 1
H H3 1 0.40850325 0.18481412 0.86126973 1
H H4 1 0.40850325 0.13873027 0.32354439 1
H H5 1 0.59149675 0.32354439 0.18481412 1
H H6 1 0.59149675 0.81518588 0.13873027 1
H H7 1 0.59149675 0.86126973 0.67645561 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.24820995 0.70515970 0.72095718 1
O O10 1 0.24820995 0.27904282 0.98420252 1
O O11 1 0.24820995 0.01579748 0.29484030 1
O O12 1 0.75179005 0.29484030 0.27904282 1
O O13 1 0.75179005 0.72095718 0.01579748 1
O O14 1 0.75179005 0.98420252 0.70515970 1
| 0
| 2.6137
| null | null | 5,477.51945
| 47.083214
|
[
4.0127308774106965,
2.7584310899906725,
4.946214835977267,
2.689807540492795,
2.1752814587500082,
8.253719428514241,
2.40106055644643,
0.47011135953117844,
2.585460703167877,
4.447320531758178,
5.324862342842064,
8.884858737908225,
2.2620133481671774,
5.721950127472387,
3.039978244674987,
1.5375847478802351,
0.5283079957479864,
5.913463823488941,
0.6652112801203609,
3.1783833849323107,
1.638766210756527,
2.2794018774441813,
4.909044274599189,
6.208556807175273,
4.125970936628612,
4.418997717216902,
2.548344077098857,
2.5807672119840204,
6.385684711590006,
9.840344088475772,
0.8074280698186419,
3.0892702366662816,
9.352205074760509,
0.9822049461498246,
1.4805293518086762,
6.761608545044302,
0.6264570719938787,
2.020561812452809,
2.405781714933598,
1.7805668074236305,
6.195185605957432,
6.386111735294359,
2.267715395715849,
0.9884048584940266,
4.822607390445561,
2.8238980318318476,
4.272892846972626,
7.319224598433755,
2.22473491723293,
4.283167085749309,
4.97005258734934,
3.8961096477362402,
7.213511298866421,
3.9204891205456383
] |
[
3.559703773568414,
0,
0.300157408947662,
1.2217698777005725,
7.215055320705052,
3.695755242167592,
0,
0,
9.092641060035813
] |
[
20,
20,
20,
20,
20,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] |
mp-6632
|
Ca5B3O9F
|
Cm
|
B-Ca-F-O
| 18
|
# generated using pymatgen
data_Ca5B3O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57233613
_cell_length_b 8.19807000
_cell_length_c 9.09264106
_cell_angle_alpha 63.20446612
_cell_angle_beta 85.18017002
_cell_angle_gamma 79.25825317
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5B3O9F
_chemical_formula_sum 'Ca5 B3 O9 F1'
_cell_volume 233.53048002
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00395400 0.26197900 0.35570500 1
Ca Ca1 1 0.34785200 0.93484300 0.76366500 1
Ca Ca2 1 0.34785200 0.69850800 0.23633500 1
Ca Ca3 1 0.00395400 0.61768400 0.64429500 1
Ca Ca4 1 0.63674500 0.20694300 0.00000000 1
B B5 1 0.59319000 0.31961100 0.60716600 1
B B6 1 0.96432400 0.55947900 0.00000000 1
B B7 1 0.59319000 0.92677700 0.39283400 1
O O8 1 0.05113600 0.38753100 0.00000000 1
O O9 1 0.57877400 0.40635700 0.70859300 1
O O10 1 0.92013300 0.71995200 0.85187800 1
O O11 1 0.79450600 0.14135300 0.65344700 1
O O12 1 0.92013300 0.57183000 0.14812200 1
O O13 1 0.79450600 0.79480000 0.34655300 1
O O14 1 0.40996700 0.40778100 0.45522700 1
O O15 1 0.40996700 0.86300800 0.54477300 1
O O16 1 0.57877400 0.11495000 0.29140700 1
F F17 1 0.24864500 0.00021400 0.00000000 1
| 0
| 4.2368
| null | -0.000004
| 1,177.178035
| 78.500572
|
[
0.7786998597043152,
2.864079016253069,
5.123065774537302,
0,
0,
0,
3.3500703127596423,
2.864079016253069,
2.8662159467047768,
0.7786998597043152,
2.864079016253069,
1.7017623445373027,
2.6384815865321523,
4.4041197363140085,
7.858864208078667,
4.993197201345095,
4.750260698057549,
9.50173962872241,
4.061659038987132,
1.3240382961921295,
4.716174545330888,
1.70694342417419,
0.9778973344485895,
3.0732991246871433,
2.9627933196214005,
1.4287276589968805,
7.142712417836727,
3.737347305897884,
4.299430373509257,
5.432326335572826,
3.4008625318261,
0.7288417775663896,
6.17535894966142,
3.2992780936931845,
4.999316254939749,
6.399679803748134,
3.7723994707072412,
1.7923208289443782,
8.114948428304606,
2.9277411548120433,
3.9358372035617597,
4.460090325104947,
5.002110492565068,
3.9358372035617597,
5.399475330755198,
1.6980301329542165,
1.7923208289443782,
7.175563422654355,
2.2560637418038776,
4.0417761067597215,
8.703327246688204,
5.00663277417764,
3.7554776129528356,
9.47207085060368,
4.4440768837154065,
1.686381925746416,
3.8717115067213492,
1.6935078513416444,
1.972680419553302,
3.102967902805873
] |
[
5.142740906110654,
0,
2.328907204334948,
1.5573997194086304,
5.728158032506138,
3.4035246890746054,
0,
0,
6.84260686
] |
[
11,
11,
13,
13,
1,
1,
1,
1,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-644506
|
NaAlH2CO5
|
Imma
|
Al-C-H-Na-O
| 20
|
# generated using pymatgen
data_NaAlH2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64549314
_cell_length_b 6.84260686
_cell_length_c 6.84260686
_cell_angle_alpha 60.17174987
_cell_angle_beta 65.63644801
_cell_angle_gamma 65.63644801
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlH2CO5
_chemical_formula_sum 'Na2 Al2 H4 C2 O10'
_cell_volume 201.57247319
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 1.00000000 0.50000000 1.00000000 1
H H4 1 0.28021398 0.76885444 0.67071759 1
H H5 1 0.71978602 0.82928241 0.73114556 1
H H6 1 0.71978602 0.23114556 0.32928241 1
H H7 1 0.28021398 0.17071759 0.26885444 1
C C8 1 0.50057817 0.24942183 0.74942183 1
C C9 1 0.49942183 0.75057817 0.25057817 1
O O10 1 0.62276158 0.12723842 0.62723842 1
O O11 1 0.37723842 0.87276158 0.37276158 1
O O12 1 0.63878281 0.31289654 0.81289654 1
O O13 1 0.36121719 0.68710346 0.18710346 1
O O14 1 0.76457590 0.68710346 0.18710346 1
O O15 1 0.23542410 0.31289654 0.81289654 1
O O16 1 0.22500955 0.70559787 0.84438303 1
O O17 1 0.77499045 0.65561697 0.79440213 1
O O18 1 0.77499045 0.29440213 0.15561697 1
O O19 1 0.22500955 0.34438303 0.20559787 1
| 0
| 4.943
| null | null | 595.019465
| 43.908058
|
[
1.8269448397689056,
2.8885245670107333,
0.6211206449072667,
1.0413408243214382,
5.691476563797315,
-1.121616780196916,
2.5568148891193747,
0.05492787681054628,
5.671886739426695,
-0.014560787260087055,
0.054927876810546415,
-0.0323007881804813,
0.6958985874517967,
1.5746675385691762,
4.9754058159907055,
3.5107086845078457,
1.95676285929227,
-2.507048550637446,
2.9090605147327406,
4.245070975841889,
-3.841709221376047,
0.08724855938628329,
3.851985519534451,
3.62521263745781,
4.737764076075138,
1.4593737199338384,
0.2149784656099265,
-1.1349323293932763,
4.349688174171483,
0.9139989295343233,
3.565147233974393,
3.6742907599023265,
-2.3862852959515632,
0.0304131855701163,
2.162200870941512,
3.499132409576045,
0.40814528503375164,
1.0965852400946505,
1.5660078219931735,
3.198257148685843,
4.699006897586498,
-0.42910942617743275,
0.1318865118519823,
4.699006897586499,
0.9531717198441321,
3.4745159218676127,
1.0965852400946505,
0.1837266759716084,
0.12246845522407748,
4.845173420747149,
-3.159988829763759,
2.522690823766178,
4.576530728932347,
2.164522335120657,
3.4793873868651817,
0.9662312875309754,
4.286801335951762,
1.0796661886778935,
1.2356606176811717,
-1.0365980622959257
] |
[
5.142751352758923,
0,
-2.318287342111904,
-1.5110821149945055,
5.700277792709258,
-3.352095078920849,
0,
0,
6.863331198663128
] |
[
11,
11,
13,
13,
1,
1,
1,
1,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-699136
|
NaAlH2CO5
|
Ima2
|
Al-C-H-Na-O
| 20
|
# generated using pymatgen
data_NaAlH2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64113000
_cell_length_b 6.78329400
_cell_length_c 6.86333120
_cell_angle_alpha 119.61498244
_cell_angle_beta 114.26525011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlH2CO5
_chemical_formula_sum 'Na2 Al2 H4 C2 O10'
_cell_volume 201.19931812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49586100 0.99845600 0.49172200 1
Na Na1 1 0.50413900 0.50673400 0.50827800 1
Al Al2 1 0.50000000 0.00963600 0.00000000 1
Al Al3 1 1.00000000 0.00963600 0.00000000 1
H H4 1 0.78351550 0.34327500 0.06703100 1
H H5 1 0.21648450 0.27624400 0.93296900 1
H H6 1 0.21552050 0.67575400 0.93104100 1
H H7 1 0.78447950 0.74471300 0.06895900 1
C C8 1 0.00352400 0.76306600 0.50704800 1
C C9 1 0.99647600 0.25601800 0.49295200 1
O O10 1 0.11736700 0.37931500 0.73473400 1
O O11 1 0.88263300 0.64458100 0.26526600 1
O O12 1 0.86411200 0.82434700 0.63197300 1
O O13 1 0.13588800 0.19237400 0.36802700 1
O O14 1 0.73213900 0.19237400 0.36802700 1
O O15 1 0.26786100 0.82434700 0.63197300 1
O O16 1 0.72643600 0.80286100 0.95287200 1
O O17 1 0.27356400 0.84998900 0.04712800 1
O O18 1 0.27363300 0.21677200 0.04726600 1
O O19 1 0.72636700 0.16950600 0.95273400 1
| 0.000753
| 5.1122
| null | null | 595.019465
| 46.157738
|
[
0,
0,
0,
3.5792727978353325,
2.53092806706591,
6.19948234,
1.3043514344415577,
0.9223157443440246,
3.9402793846218818,
1.3043514344415577,
0.9223157443440246,
2.259202955378121,
1.7896363989176676,
2.294908901099744,
3.099741170000002,
2.7602063278698883,
0.9223157443440246,
3.099741170000003,
5.854194161229108,
4.139540389787793,
8.45868529537812,
5.854194161229109,
4.139540389787794,
10.13976172462188,
5.368909196752999,
2.766947233032073,
9.29922351,
4.398339267800778,
4.139540389787793,
9.29922351,
1.7896363989176667,
1.2654640335329561,
3.0997411699999997,
5.368909196752998,
3.7963921005988635,
9.29922351,
4.444536941802439,
1.3072597796324816,
7.69816379931862,
2.714008653868227,
3.754596354499337,
7.69816379931862,
1.84874450990112,
1.3072597796324812,
6.19948234,
2.714008653868226,
3.754596354499337,
4.70080088068138,
4.444536941802439,
1.3072597796324816,
4.700800880681381,
5.309801085769546,
3.7545963544993377,
6.199482339999999
] |
[
5.368909196752997,
0,
3.0997411699999993,
1.789636398917667,
5.061856134131817,
3.099741169999999,
0,
0,
6.19948234
] |
[
11,
49,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-643394
|
NaInH8(NF3)2
|
Fm-3m
|
F-H-In-N-Na
| 18
|
# generated using pymatgen
data_NaInH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19948234
_cell_length_b 6.19948234
_cell_length_c 6.19948234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaInH8(NF3)2
_chemical_formula_sum 'Na1 In1 H8 N2 F6'
_cell_volume 168.48113635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.54662700 0.81779100 0.81779100 1
H H3 1 0.81779100 0.54662700 0.81779100 1
H H4 1 0.81779100 0.81779100 0.54662700 1
H H5 1 0.81779100 0.81779100 0.81779100 1
H H6 1 0.45337300 0.18220900 0.18220900 1
H H7 1 0.18220900 0.45337300 0.18220900 1
H H8 1 0.18220900 0.18220900 0.45337300 1
H H9 1 0.18220900 0.18220900 0.18220900 1
N N10 1 0.75000000 0.75000000 0.75000000 1
N N11 1 0.25000000 0.25000000 0.25000000 1
F F12 1 0.25825700 0.74174300 0.74174300 1
F F13 1 0.25825700 0.74174300 0.25825700 1
F F14 1 0.25825700 0.25825700 0.74174300 1
F F15 1 0.74174300 0.25825700 0.25825700 1
F F16 1 0.74174300 0.25825700 0.74174300 1
F F17 1 0.74174300 0.74174300 0.25825700 1
| 0.027866
| 5.0081
| null | null | 1,522.893372
| 24.936796
|
[
5.553879960081635,
3.927186181669795,
9.61960227,
1.851293320027212,
1.3090620605565995,
3.2065340900000012,
2.5293257959005384,
4.277365519116928,
4.380920787394321,
4.875847484208309,
0.958882723109467,
4.380920787394321,
6.049108328362195,
4.277365519116928,
6.4130681800000024,
4.875847484208309,
0.958882723109467,
8.445215572605681,
2.5293257959005384,
4.277365519116928,
8.445215572605681,
1.356064951746653,
0.9588827231094664,
6.413068180000001,
0,
0,
0
] |
[
5.553879960081635,
0,
3.206534089999999,
1.8512933200272115,
5.236248242226393,
3.2065340900000003,
0,
0,
6.41306818
] |
[
55,
55,
1,
1,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] |
mp-643243
|
Cs2H6Pt
|
Fm-3m
|
Cs-H-Pt
| 9
|
# generated using pymatgen
data_Cs2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41306818
_cell_length_b 6.41306818
_cell_length_c 6.41306818
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2H6Pt
_chemical_formula_sum 'Cs2 H6 Pt1'
_cell_volume 186.50160515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
H H2 1 0.81687600 0.18312400 0.18312400 1
H H3 1 0.81687600 0.18312400 0.81687600 1
H H4 1 0.81687600 0.81687600 0.18312400 1
H H5 1 0.18312400 0.81687600 0.81687600 1
H H6 1 0.18312400 0.81687600 0.18312400 1
H H7 1 0.18312400 0.18312400 0.81687600 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
| 0
| 3.9083
| 11.358171
| 0
| 7,312.143821
| 13.262645
|
[
3.776307095689896,
3.500428712062889,
6.060321904054742,
1.5640076281487074,
1.7480580677228372,
3.025294316511218,
0.9725397620224314,
4.570486680239461,
4.188972463566524,
0.9725040926831207,
4.567447281545286,
7.893731151884751,
0.9659807694037542,
1.3533217388342038,
6.051286954675052,
4.367774961816172,
0.6780000995462658,
4.8966437569994365,
4.367810631155482,
0.6810394982404399,
1.1918850686812101,
4.374333954434849,
3.8951650409515226,
3.0343292658909085,
0,
0,
0
] |
[
5.329614375340835,
0,
0.01877067569154269,
0.010700348497768514,
5.248486779785726,
3.014331714874418,
0,
0,
6.05251383
] |
[
55,
55,
1,
1,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] |
alex<agm003485277>
|
Cs2H6Pt
|
P-3m1
|
Cs-H-Pt
| 9
|
# generated using pymatgen
data_Cs2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32964743
_cell_length_b 6.05251383
_cell_length_c 6.05251383
_cell_angle_alpha 60.13026787
_cell_angle_beta 89.79820753
_cell_angle_gamma 89.79820753
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2H6Pt
_chemical_formula_sum 'Cs2 H6 Pt1'
_cell_volume 169.30340184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70721263 0.66694056 0.66694056 1
Cs Cs1 1 0.29278737 0.33305944 0.33305944 1
H H2 1 0.18073009 0.87081989 0.25784989 1
H H3 1 0.18072456 0.87024079 0.87024079 1
H H4 1 0.18073009 0.25784989 0.87081989 1
H H5 1 0.81926991 0.12918011 0.74215011 1
H H6 1 0.81927544 0.12975921 0.12975921 1
H H7 1 0.81926991 0.74215011 0.12918011 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
| 0.043918
| null | null | 0.000021
| 7,312.143821
| 12.66447
|
[
-1.907517508394412e-16,
3.1152125,
2.24016425,
3.1152125,
0,
6.72049275,
-1.907517508394412e-16,
3.1152125,
6.72049275,
3.1152125,
0,
2.24016425,
3.1152125,
3.1152125,
2.8138613537680004,
0,
0,
7.294189853768,
3.1152125,
3.1152125,
6.146795646232,
0,
0,
1.666467146232,
1.9408085396249997,
4.289616460375,
4.4803285,
4.289616460375,
1.9408085396249999,
4.4803285,
1.174403960375,
1.174403960375,
1.4382300509792189e-16,
5.0560210396250005,
5.0560210396250005,
6.19183998259843e-16,
3.1152125,
3.1152125,
4.4803285,
0,
0,
0
] |
[
6.230425,
0,
3.815035016788824e-16,
-3.815035016788824e-16,
6.230425,
3.815035016788824e-16,
0,
0,
8.960657
] |
[
55,
55,
55,
55,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
mp-643010
|
Cs2H4Pt
|
P4_2/mnm
|
Cs-H-Pt
| 14
|
# generated using pymatgen
data_Cs2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23042500
_cell_length_b 6.23042500
_cell_length_c 8.96065700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2H4Pt
_chemical_formula_sum 'Cs4 H8 Pt2'
_cell_volume 347.83653685
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.25000000 1
Cs Cs1 1 0.50000000 0.00000000 0.75000000 1
Cs Cs2 1 0.00000000 0.50000000 0.75000000 1
Cs Cs3 1 0.50000000 0.00000000 0.25000000 1
H H4 1 0.50000000 0.50000000 0.31402400 1
H H5 1 0.00000000 0.00000000 0.81402400 1
H H6 1 0.50000000 0.50000000 0.68597600 1
H H7 1 0.00000000 0.00000000 0.18597600 1
H H8 1 0.31150500 0.68849500 0.50000000 1
H H9 1 0.68849500 0.31150500 0.50000000 1
H H10 1 0.18849500 0.18849500 0.00000000 1
H H11 1 0.81150500 0.81150500 0.00000000 1
Pt Pt12 1 0.50000000 0.50000000 0.50000000 1
Pt Pt13 1 0.00000000 0.00000000 0.00000000 1
| 0
| 3.2534
| null | -0.000001
| 7,312.143821
| 9.685124
|
[
1.8233984942052535,
1.2825370133494747,
3.136221325210761,
0.019183786882742693,
3.847611040048424,
-0.032995860443927105,
0.47316304119463964,
4.166929718218979,
3.103225464608547,
1.3694192398933562,
0.9632183351789193,
1.5828589808486659e-10,
2.5200881419730297,
4.166929718218979,
-1.9791353125024813,
4.773505834847984,
0.9632183351789195,
1.9791353133455212,
0,
0,
0
] |
[
5.451011695733017,
0,
-3.1032254639237933,
-3.6084294146450206,
5.130148053397899,
-0.06599172130937445,
0,
0,
6.27244265
] |
[
55,
55,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] |
alex<agm002216604>
|
Cs2H4Pt
|
I4/mmm
|
Cs-H-Pt
| 7
|
# generated using pymatgen
data_Cs2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27244265
_cell_length_b 6.27244265
_cell_length_c 6.27244265
_cell_angle_alpha 90.60281410
_cell_angle_beta 119.65257755
_cell_angle_gamma 119.65257755
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2H4Pt
_chemical_formula_sum 'Cs2 H4 Pt1'
_cell_volume 175.40570398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 1
Cs Cs1 1 0.50000000 0.75000000 0.25000000 1
H H2 1 0.62448712 0.81224356 0.81224356 1
H H3 1 0.37551288 0.18775644 0.18775644 1
H H4 1 1.00000000 0.18775644 0.81224356 1
H H5 1 1.00000000 0.81224356 0.18775644 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
| 0.003782
| null | null | -0
| 7,312.143821
| 9.303483
|
[
-1.5201358746244632e-16,
2.4825702817871096,
1.635267216729257,
2.27430669,
0,
2.72086539,
2.27430669,
2.4825702817871096,
-1.085598173270743,
0,
0,
0,
1.3572737100063328,
4.190035548581798,
-1.0239104411441453,
0.917032979993667,
1.7074652667946875,
0.06168773212659792,
3.1242482139584062,
3.210430345820737,
0.4479216392650424,
0.849941523958406,
4.237280499540592,
1.7370146209227284,
3.6986718560415937,
0.7278600640336272,
1.5335198125357858,
1.4243651660415935,
1.7547102177534823,
2.8226127941934713,
3.631580400006333,
3.2576752967795315,
3.2088467013319164,
3.191339669993667,
0.7751050149924219,
4.294444874602659
] |
[
4.54861338,
0,
2.7852224081879115e-16,
-3.0402717492489265e-16,
4.965140563574219,
-2.1711963465414863,
0,
0,
5.44173078
] |
[
22,
22,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003747370>
|
TiGeO4
|
P2_1/c
|
Ge-O-Ti
| 12
|
# generated using pymatgen
data_TiGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54861338
_cell_length_b 5.41910642
_cell_length_c 5.44173078
_cell_angle_alpha 113.61918128
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGeO4
_chemical_formula_sum 'Ti2 Ge2 O8'
_cell_volume 122.89879486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.50000000 1
Ti Ti1 1 0.50000000 0.00000000 0.50000000 1
Ge Ge2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.29839285 0.84389062 0.14854498 1
O O5 1 0.20160715 0.34389062 0.14854498 1
O O6 1 0.68685728 0.64659405 0.34029693 1
O O7 1 0.18685728 0.85340595 0.65970307 1
O O8 1 0.81314272 0.14659405 0.34029693 1
O O9 1 0.31314272 0.35340595 0.65970307 1
O O10 1 0.79839285 0.65610938 0.85145502 1
O O11 1 0.70160715 0.15610938 0.85145502 1
| 0.077322
| null | null | 0
| 1,336.562882
| 186.201447
|
[
1.797893815,
0,
1.1008924528732867e-16,
-2.502016686190405e-17,
0.4086103336786421,
4.490612917593929,
-1.2905016485343743e-16,
2.107549130790807,
1.3413764815313098,
1.4237550246864799,
2.569210579891513,
-1.06556608015478,
1.7978938149999997,
3.797930606840316,
1.7414523528793409,
1.797893815,
1.3404905529427105,
3.0406100968110996,
2.1720326053135195,
2.569210579891513,
-1.0655660801547797,
-1.8558738644652823e-16,
3.030872028992219,
3.4406859681591304,
-2.8961738443806163e-16,
4.729810826104384,
0.2914495320965109,
-8.121240725824754e-17,
1.3262992613836215,
3.0048717202604704,
-2.334251440417181e-16,
3.8121218983994045,
1.7771907294299696
] |
[
3.59578763,
0,
2.2017849057465735e-16,
-3.146375512999657e-16,
5.138421159783026,
-2.13113216030956,
0,
0,
6.91319461
] |
[
55,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003518318>
|
Cs(H4Pt)2
|
P2/m
|
Cs-H-Pt
| 11
|
# generated using pymatgen
data_Cs(H4Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59578763
_cell_length_b 5.56283168
_cell_length_c 6.91319461
_cell_angle_alpha 112.52596297
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs(H4Pt)2
_chemical_formula_sum 'Cs1 H8 Pt2'
_cell_volume 127.73282398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
H H1 1 0.00000000 0.07952060 0.67408515 1
H H2 1 0.00000000 0.41015500 0.32046993 1
H H3 1 0.39595081 0.50000000 0.00000000 1
H H4 1 0.50000000 0.73912404 0.47975264 1
H H5 1 0.50000000 0.26087596 0.52024736 1
H H6 1 0.60404919 0.50000000 0.00000000 1
H H7 1 0.00000000 0.58984500 0.67953007 1
H H8 1 0.00000000 0.92047940 0.32591485 1
Pt Pt9 1 0.00000000 0.25811416 0.51422639 1
Pt Pt10 1 0.00000000 0.74188584 0.48577361 1
| 0.068669
| null | null | 0
| 8,312.334521
| 44.372284
|
[
2.4645876354361356,
2.733915914449291,
0.24458923671322408,
1.4134452052062292,
1.5679054317869838,
4.3968763183282995,
3.3910065618098497,
3.7615731547935543,
3.1264479167047523,
0.4870262788325148,
0.5402481914427212,
1.515017638336772,
0,
0,
0
] |
[
4.324976989946112,
0,
-1.3903320335493818,
-0.44694414930374854,
4.3018213462362755,
-1.390332032122524,
0,
0,
7.42212962071343
] |
[
55,
55,
1,
1,
78
] |
[
1,
1,
1
] |
alex<agm002279325>
|
Cs2H2Pt
|
I4/mmm
|
Cs-H-Pt
| 5
|
# generated using pymatgen
data_Cs2H2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54295599
_cell_length_b 4.54295599
_cell_length_c 7.42212962
_cell_angle_alpha 107.82082032
_cell_angle_beta 107.82082032
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2H2Pt
_chemical_formula_sum 'Cs2 H2 Pt1'
_cell_volume 138.09078719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63552521 0.63552521 0.27105042 1
Cs Cs1 1 0.36447479 0.36447479 0.72894958 1
H H2 1 0.87441408 0.87441408 0.74882817 1
H H3 1 0.12558592 0.12558592 0.25117183 1
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1
| 0.006893
| null | null | 0
| 7,312.143821
| 16.02816
|
[
3.93815042002283,
7.289294847114331,
3.616305274663103,
2.9236212001103294,
1.6585840157994363,
7.4533433240564095,
4.998481735858865,
6.458387120728335,
8.861406627645918,
1.8632898842742946,
2.489491742185432,
2.208241971073595,
4.660218535022901,
1.647841192436622,
10.140747480112058,
2.201553085110258,
7.300037670477145,
0.9289011186074541,
4.153293148393803,
0.3352794369206721,
2.8026166038048705,
2.7084784717393564,
8.612599425993094,
8.267031994914642,
0,
0,
0
] |
[
4.574514412585009,
0,
1.209521113268538,
2.287257207548151,
8.947878862913766,
0.604760555986997,
0,
0,
9.255366929463976
] |
[
55,
55,
55,
55,
1,
1,
1,
1,
78
] |
[
1,
1,
1
] |
alex<agm003596372>
|
Cs4H4Pt
|
I4/m
|
Cs-H-Pt
| 9
|
# generated using pymatgen
data_Cs4H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73171464
_cell_length_b 9.25536693
_cell_length_c 9.25536693
_cell_angle_alpha 86.25353246
_cell_angle_beta 75.18967111
_cell_angle_gamma 75.18967111
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4H4Pt
_chemical_formula_sum 'Cs4 H4 Pt1'
_cell_volume 378.84253770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26820899 0.18536058 0.27822144 1
Cs Cs1 1 0.73179101 0.81463942 0.72177856 1
Cs Cs2 1 0.45356957 0.27822144 0.81463942 1
Cs Cs3 1 0.54643043 0.72177856 0.18536058 1
H H4 1 0.11081513 0.81584002 0.96252973 1
H H5 1 0.88918487 0.18415998 0.03747027 1
H H6 1 0.92665515 0.96252973 0.18415998 1
H H7 1 0.07334485 0.03747027 0.81584002 1
Pt Pt8 1 0.00000000 0.00000000 0.00000000 1
| 0.051863
| null | null | 0.000535
| 6,832.194258
| 9.212047
|
[
1.012094231980521,
1.8443740689140546,
2.966005759904504,
3.4344063712397643,
3.5752228122352667,
-0.26506081375746815,
3.368871314649907,
0.6551661788232565,
1.0856976576055404,
1.0776292885703784,
4.764430702326065,
1.615247288541496,
0.39902155146037155,
1.6170072926422927,
-0.18487035181145384,
0.39261213302578024,
4.8908736912810955,
-2.127127421036571,
4.053888470194505,
0.528723189868226,
4.828072367183608,
4.047479051759915,
3.802589588507029,
2.8858152979584903,
2.7742668234527406,
0,
-0.3374364215104721,
0,
0,
0
] |
[
5.548533646905481,
0,
-0.6748728430209442,
-1.1020330436851955,
5.419596881149322,
-2.842327790832019,
0,
0,
6.21814558
] |
[
55,
55,
1,
1,
1,
1,
1,
1,
78,
78
] |
[
1,
1,
1
] |
alex<agm003710399>
|
CsH3Pt
|
C2/c
|
Cs-H-Pt
| 10
|
# generated using pymatgen
data_CsH3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58942564
_cell_length_b 6.21814558
_cell_length_c 6.21814558
_cell_angle_alpha 117.20027284
_cell_angle_beta 96.93486973
_cell_angle_gamma 96.93486973
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsH3Pt
_chemical_formula_sum 'Cs2 H6 Pt2'
_cell_volume 186.98470947
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34031573 0.65968427 1
Cs Cs1 1 0.75000000 0.65968427 0.34031573 1
H H2 1 0.63117474 0.12088836 0.29836302 1
H H3 1 0.36882526 0.87911164 0.70163698 1
H H4 1 0.13117474 0.29836302 0.12088836 1
H H5 1 0.25000000 0.90244234 0.09755766 1
H H6 1 0.75000000 0.09755766 0.90244234 1
H H7 1 0.86882526 0.70163698 0.87911164 1
Pt Pt8 1 0.50000000 0.00000000 0.00000000 1
Pt Pt9 1 0.00000000 0.00000000 0.00000000 1
| 0.061902
| null | null | 0.000037
| 7,843.841003
| 18.565365
|
[
-1.3672061338030526,
2.459012512184898,
-0.0372517751954463,
3.2251917312219045,
5.6770003210393565,
-2.5901680727697127,
3.2251917312219045,
3.9769631055240167,
1.3511302872302873,
2.3487650610346518,
0.7589752966695591,
6.5318036088742355,
4.440892098500626e-16,
6.435975617708916,
4.440892098500626e-16,
2.220446049250313e-16,
3.217987808854458,
3.9412983600000002,
-1.9175377517873216,
4.837807024270673,
-2.130692551744182,
-1.9175377517873213,
4.816156402292699,
1.8106058082558183,
1.3600008656562619,
5.803447934000483,
2.9191181900421745,
6.921457130813385,
0.6325276837084319,
2.937132646883808,
4.783993339830789,
1.6198192154162152,
0.21641442702724686,
1.360000865656262,
3.8505154925628897,
-1.022180169957825,
3.2054859359756804,
2.5854601251460254,
4.250673982814126,
1.068022144993084,
1.5981685934382421,
1.5299557629575637
] |
[
7.4319423896754095,
0,
-2.627082671860635,
-3.7159711948377043,
6.435975617708916,
-2.627757024069682,
0,
0,
7.88259672
] |
[
59,
59,
59,
59,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-675146
|
Pr2PbSe4
|
I-42d
|
Pb-Pr-Se
| 14
|
# generated using pymatgen
data_Pr2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88259672
_cell_length_b 7.88259672
_cell_length_c 7.88259672
_cell_angle_alpha 109.46775470
_cell_angle_beta 109.47295363
_cell_angle_gamma 109.47295363
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2PbSe4
_chemical_formula_sum 'Pr4 Pb2 Se8'
_cell_volume 377.03878920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11792700 0.37500000 0.99292700 1
Pr Pr1 1 0.38207300 0.00707300 0.12500000 1
Pr Pr2 1 0.88207300 0.87500000 0.25707300 1
Pr Pr3 1 0.61792700 0.74292700 0.62500000 1
Pb Pb4 1 0.00000000 0.50000000 0.50000000 1
Pb Pb5 1 0.50000000 0.25000000 0.75000000 1
Se Se6 1 0.90172000 0.63385400 0.88217200 1
Se Se7 1 0.40172000 0.63217200 0.88385400 1
Se Se8 1 0.24831800 0.26786600 0.36614600 1
Se Se9 1 0.75168200 0.11782800 0.01954800 1
Se Se10 1 0.59828000 0.48213400 0.23045200 1
Se Se11 1 0.74831800 0.11614600 0.51786600 1
Se Se12 1 0.25168200 0.76954800 0.36782800 1
Se Se13 1 0.09828000 0.98045200 0.73213400 1
| 0.029145
| 1.6587
| null | -0.000001
| 2,294.42911
| 44.627728
|
[
3.6563630509496847e-10,
1.8998280533355127,
6.29493657899505,
2.127377635984797,
5.116954778690153,
13.60523738899505,
3.6563630509496847e-10,
1.8998280533355127,
1.0153642310049502,
2.127377635984797,
5.116954778690153,
8.325665041004951,
2.1273776140208316,
1.5307661162159738,
10.965451215,
2.232960201779739e-8,
5.486016715809693,
3.6551504050000005,
2.1273776357333722,
3.810562572898156,
1.7060249302539199,
2.1273776357333722,
3.810562572898156,
5.604275879746082,
6.170614158974755e-10,
3.2062202591275097,
12.914576689746081,
6.170614158974755e-10,
3.2062202591275097,
9.01632574025392,
2.1273776362523242,
6.507014260957284,
10.965451215000002,
9.810883286284873e-11,
0.5097685710683815,
3.655150405,
2.127377635,
0,
1.3026431056402084e-16,
2.127377635,
0,
7.31030081
] |
[
4.25475527,
0,
2.605286211280417e-16,
-2.127377633649567,
7.016782832025666,
4.489670117145998e-16,
0,
0,
14.62060162
] |
[
59,
59,
59,
59,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003450303>
|
Pr2PbSe4
|
Cmcm
|
Pb-Pr-Se
| 14
|
# generated using pymatgen
data_Pr2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25475527
_cell_length_b 7.33218773
_cell_length_c 14.62060162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.86647405
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2PbSe4
_chemical_formula_sum 'Pr4 Pb2 Se8'
_cell_volume 436.49358334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13537743 0.27075486 0.43055250 1
Pr Pr1 1 0.86462257 0.72924514 0.93055250 1
Pr Pr2 1 0.13537743 0.27075486 0.06944750 1
Pr Pr3 1 0.86462257 0.72924514 0.56944750 1
Pb Pb4 1 0.60907891 0.21815783 0.75000000 1
Pb Pb5 1 0.39092109 0.78184217 0.25000000 1
Se Se6 1 0.77153203 0.54306406 0.11668637 1
Se Se7 1 0.77153203 0.54306406 0.38331363 1
Se Se8 1 0.22846797 0.45693594 0.88331363 1
Se Se9 1 0.22846797 0.45693594 0.61668637 1
Se Se10 1 0.96367505 0.92735010 0.75000000 1
Se Se11 1 0.03632495 0.07264990 0.25000000 1
Se Se12 1 0.50000000 0.00000000 0.00000000 1
Se Se13 1 0.50000000 0.00000000 0.50000000 1
| 0.064068
| null | null | -0
| 2,294.42911
| 36.136368
|
[
0,
0,
4.3204465,
-2.4762279722303386,
3.540403860120102,
-0.009669340875008033,
1.2728795628813114,
3.540403860120102,
2.166805660323932,
3.74910753511165,
0,
-2.14397149880106,
3.74910753511165,
0,
2.17647500119894,
0,
0,
0,
1.2728795628813114,
3.540403860120102,
-2.153640839676068,
3.765371716738448,
5.272720282513394,
2.1578269067330873,
-3.6995623935950133,
5.289474606508717,
2.1715638814930176,
0.0518662667441134,
5.2627111359523715,
4.273255219924268,
0.04737225147100434,
5.292581310895973,
0.023792706041589732,
2.498386874291618,
1.7882264093442315,
4.309818614606274,
2.4938928590185103,
1.818096584287833,
0.06035610072359553,
-1.2528935508656638,
1.7913331137314867,
6.449990436756966,
-1.2196125909758257,
1.8080874377268104,
2.1757844139147773
] |
[
7.4982150702233,
0,
-4.28794299760212,
-4.952455944460677,
7.080807720240204,
-0.019338681750016067,
0,
0,
8.640893
] |
[
59,
59,
59,
82,
82,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003384308>
|
Pr3(PbSe2)4
|
C2/m
|
Pb-Pr-Se
| 15
|
# generated using pymatgen
data_Pr3(PbSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63768976
_cell_length_b 8.64089300
_cell_length_c 8.64089300
_cell_angle_alpha 90.12823047
_cell_angle_beta 119.76359123
_cell_angle_gamma 119.76359123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3(PbSe2)4
_chemical_formula_sum 'Pr3 Pb4 Se8'
_cell_volume 458.77455398
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.50000000 1
Pr Pr1 1 0.00000000 0.50000000 0.00000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.50000000 0.00000000 0.00000000 1
Pb Pb4 1 0.50000000 0.00000000 0.50000000 1
Pb Pb5 1 0.00000000 0.00000000 0.00000000 1
Pb Pb6 1 0.50000000 0.50000000 1.00000000 1
Se Se7 1 0.99399867 0.74464955 0.74464955 1
Se Se8 1 0.00000000 0.74701571 0.25298429 1
Se Se9 1 0.49781311 0.74323599 0.74323599 1
Se Se10 1 0.50000000 0.74745446 0.25254554 1
Se Se11 1 0.50000000 0.25254554 0.74745446 1
Se Se12 1 0.50218689 0.25676401 0.25676401 1
Se Se13 1 0.00000000 0.25298429 0.74701571 1
Se Se14 1 0.00600133 0.25535045 0.25535045 1
| 0.096559
| null | null | 0.000001
| 2,125.354118
| 42.386116
|
[
1.0969111170238077,
1.3435692445159961,
2.4521853830758116,
3.4112348299532544,
4.178305910311483,
0.06584993363612132,
-0.5638529380602324,
2.7609375774137397,
-1.2605141034056655,
1.6902200354282981,
5.521875154827479,
-3.781542309882402,
2.2540729734885305,
2.7609375774137397,
-2.521028206476737,
0,
0,
0,
0.5631835486840329,
4.141406366120609,
1.259017658188669,
3.9449623982930286,
1.3804687887068696,
1.2590176585232626
] |
[
5.635851823097526,
0,
-2.521028206142143,
-1.1277058761204648,
5.521875154827479,
-2.521028206811331,
0,
0,
7.560091729665406
] |
[
59,
59,
59,
59,
82,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002381703>
|
Pr4PbSe3
|
I4/mmm
|
Pb-Pr-Se
| 8
|
# generated using pymatgen
data_Pr4PbSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17401077
_cell_length_b 6.17401077
_cell_length_c 7.56009173
_cell_angle_alpha 114.09991406
_cell_angle_beta 114.09991406
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4PbSe3
_chemical_formula_sum 'Pr4 Pb1 Se3'
_cell_volume 235.27360884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24331757 0.24331757 0.48663514 1
Pr Pr1 1 0.75668243 0.75668243 0.51336486 1
Pr Pr2 1 0.50000000 0.00000000 0.00000000 1
Pr Pr3 1 1.00000000 0.50000000 1.00000000 1
Pb Pb4 1 0.50000000 0.50000000 1.00000000 1
Se Se5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.75000000 0.25000000 0.50000000 1
Se Se7 1 0.25000000 0.75000000 0.50000000 1
| 0
| null | null | 0.000028
| 2,550.620049
| 59.092457
|
[
8.881784197001252e-16,
2.9451956546356963,
3.6039320250000015,
0,
0,
0,
2.963496340819597,
0.7242226690123083,
4.807685427696105,
2.128714353931658,
5.166168640259084,
-1.216484011612407,
-1.2660927759025107,
3.6694183236480042,
-0.006686264001538012,
2.963496340819598,
2.2209729856233884,
1.203753402696105,
-2.4544965788212645,
4.417992047044581,
2.6358087123032514,
5.053722442345544,
1.4727963924088836,
2.801186428374787,
1.2463779766651422,
2.3217635891241564,
-0.9227345914665357,
2.944010419478921,
3.5686277201472354,
3.877940030566761,
5.053722442345544,
1.4723992622268127,
-0.8027455966252138,
-0.45079671035524765,
5.266959243759853,
-2.1201262718223686,
1.246377976665142,
0.6234320655115396,
2.6811974335334647,
0.9403105510129055,
4.417594916862509,
1.4260109646923822
] |
[
6.789614259668339,
0,
-2.41959549522174,
-3.3948071298341675,
5.890391309271393,
-2.3941342773891283,
0,
0,
7.20786405
] |
[
70,
70,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-675406
|
Yb(HoS2)2
|
I-42d
|
Ho-S-Yb
| 14
|
# generated using pymatgen
data_Yb(HoS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20786405
_cell_length_b 7.20786405
_cell_length_c 7.20786405
_cell_angle_alpha 109.61439741
_cell_angle_beta 109.39967972
_cell_angle_gamma 109.39967972
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(HoS2)2
_chemical_formula_sum 'Yb2 Ho4 S8'
_cell_volume 288.26760110
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.25000000 0.75000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Ho Ho2 1 0.37705016 0.62500000 0.50205016 1
Ho Ho3 1 0.62294984 0.12500000 0.24794984 1
Ho Ho4 1 0.12294984 0.49794984 0.87500000 1
Ho Ho5 1 0.87705016 0.75205016 0.37500000 1
S S6 1 0.60583881 0.73652437 0.98649066 1
S S7 1 0.89416119 0.38068555 0.13065184 1
S S8 1 0.75003371 0.01350934 0.61934816 1
S S9 1 0.24996629 0.86931445 0.26347563 1
S S10 1 0.39416119 0.38065184 0.13068555 1
S S11 1 0.74996629 0.51347563 0.61931445 1
S S12 1 0.25003371 0.86934816 0.76350934 1
S S13 1 0.10583881 0.23649066 0.48652437 1
| 0.016624
| 2.1723
| null | -0.000008
| 2,673.252857
| 52.915787
|
[
0,
0,
0,
2.5458257175430177,
1.8001706285937762,
4.409499490000001,
3.818738576314526,
2.7002559428906636,
6.614249235000001,
1.2729128587715088,
0.9000853142968879,
2.204749745000001
] |
[
3.818738576314526,
0,
2.2047497450000004,
1.2729128587715088,
3.6003412571875515,
2.2047497450000004,
0,
0,
4.40949949
] |
[
26,
50,
44,
44
] |
[
1,
1,
1
] |
mp-636599
|
FeSnRu2
|
Fm-3m
|
Fe-Ru-Sn
| 4
|
# generated using pymatgen
data_FeSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40949949
_cell_length_b 4.40949949
_cell_length_c 4.40949949
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSnRu2
_chemical_formula_sum 'Fe1 Sn1 Ru2'
_cell_volume 60.62515938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
| 0.049558
| 0
| 200.614126
| null | 5,004.682834
| 200.095291
|
[
0.5436797316672064,
2.6206819900740133,
1.52218385490913,
0,
0,
0,
1.1788416287382044,
3.3427719865757486,
3.3004976282634244,
2.4719663197756265,
2.810279212082543,
1.3599494031069514,
-0.09148216540379168,
1.8985919935722786,
-0.2561299184451647,
0.601625171907372,
0.6839634413494751,
1.6844183076286652
] |
[
3.5230277741900853,
0,
-1.2583228932561563,
-0.4494362825070865,
3.494242653432018,
-1.2583228950908698,
0,
0,
5.561013499082643
] |
[
22,
32,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002173922>
|
TiGeO4
|
I-4m2
|
Ge-O-Ti
| 6
|
# generated using pymatgen
data_TiGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74100270
_cell_length_b 3.74100270
_cell_length_c 5.56101350
_cell_angle_alpha 109.65524750
_cell_angle_beta 109.65524750
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGeO4
_chemical_formula_sum 'Ti1 Ge1 O4'
_cell_volume 68.45782181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.25000000 0.50000000 1
Ge Ge1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.95665136 0.45665136 0.91330273 1
O O3 1 0.80425989 0.80425989 0.60851977 1
O O4 1 0.54334864 0.04334864 0.08669727 1
O O5 1 0.19574011 0.19574011 0.39148023 1
| 0.06022
| null | null | 0
| 1,336.562882
| 167.776611
|
[
1.6529616921826404,
1.8723327710985145,
1.7165632371658104,
0.6184942945714784,
2.7790979900365227,
-1.2856137413515885,
2.687429089793803,
0.9655675521605065,
4.7187402156832094,
0.39019984306386785,
0.4274870863983935,
4.141286183157222,
2.9157235413014133,
3.3171784557986355,
-0.7081597088256014
] |
[
3.7553291936568547,
0,
-1.3032972577504598,
-0.44940580929157364,
3.744665542197029,
-1.2875874979179194,
0,
0,
6.02401123
] |
[
64,
26,
26,
32,
32
] |
[
1,
1,
1
] |
mp-637965
|
Gd(FeGe)2
|
I4/mmm
|
Fe-Gd-Ge
| 5
|
# generated using pymatgen
data_Gd(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97505737
_cell_length_b 3.98526877
_cell_length_c 6.02401123
_cell_angle_alpha 108.84970098
_cell_angle_beta 109.13947078
_cell_angle_gamma 90.03456734
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(FeGe)2
_chemical_formula_sum 'Gd1 Fe2 Ge2'
_cell_volume 84.71236766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.25351177 0.74214852 0.00006119 1
Fe Fe2 1 0.74648823 0.25785148 0.99993881 1
Ge Ge3 1 0.11756720 0.11415895 0.73729956 1
Ge Ge4 1 0.88243280 0.88584105 0.26270044 1
| 0
| 0
| null | -0.028775
| 2,220.735358
| 107.425095
|
[
-2.2813628160259743e-16,
3.72574822,
3.7257482200000003,
0,
0,
0,
2.9269271349999997,
5.094542289324894,
1.3687940693248943,
2.926927135,
2.356954150675106,
6.082702370675106,
2.9269271349999997,
6.082702370675105,
5.094542289324894,
2.926927135,
1.368794069324894,
2.356954150675106,
2.9269271349999997,
3.72574822,
3.7257482200000003,
2.926927135,
0,
1.7922259736076416e-16,
4.6928323078241725,
0.8410903432037183,
4.566838563203718,
4.6928323078241725,
6.610406096796281,
2.8846578767962825,
4.6928323078241725,
2.8846578767962816,
0.8410903432037188,
4.6928323078241725,
4.566838563203718,
6.610406096796282,
1.1610219621758269,
6.610406096796281,
2.884657876796282,
1.1610219621758273,
0.8410903432037183,
4.566838563203718,
1.161021962175827,
4.566838563203718,
6.610406096796281,
1.161021962175827,
2.8846578767962816,
0.8410903432037186,
0,
0,
3.72574822,
-2.2813628160259743e-16,
3.72574822,
2.2813628160259743e-16
] |
[
5.85385427,
0,
3.584451947215283e-16,
-4.562725632051949e-16,
7.45149644,
4.562725632051949e-16,
0,
0,
7.45149644
] |
[
19,
19,
19,
19,
19,
19,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46
] |
[
1,
1,
1
] |
mp-642736
|
K3H5Pd
|
P4/mbm
|
H-K-Pd
| 18
|
# generated using pymatgen
data_K3H5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85385427
_cell_length_b 7.45149644
_cell_length_c 7.45149644
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3H5Pd
_chemical_formula_sum 'K6 H10 Pd2'
_cell_volume 325.03408279
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.50000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
K K2 1 0.50000000 0.68369385 0.18369385 1
K K3 1 0.50000000 0.31630615 0.81630615 1
K K4 1 0.50000000 0.81630615 0.68369385 1
K K5 1 0.50000000 0.18369385 0.31630615 1
H H6 1 0.50000000 0.50000000 0.50000000 1
H H7 1 0.50000000 0.00000000 0.00000000 1
H H8 1 0.80166538 0.11287536 0.61287536 1
H H9 1 0.80166538 0.88712464 0.38712464 1
H H10 1 0.80166538 0.38712464 0.11287536 1
H H11 1 0.80166538 0.61287536 0.88712464 1
H H12 1 0.19833462 0.88712464 0.38712464 1
H H13 1 0.19833462 0.11287536 0.61287536 1
H H14 1 0.19833462 0.61287536 0.88712464 1
H H15 1 0.19833462 0.38712464 0.11287536 1
Pd Pd16 1 0.00000000 0.00000000 0.50000000 1
Pd Pd17 1 0.00000000 0.50000000 0.00000000 1
| 0.027459
| 2.7196
| null | null | 7,580.555788
| 13.115792
|
[
5.090960681676972,
3.5998528207678753,
8.81780256,
3.3939737877846485,
2.399901880511917,
5.878535040000001,
1.6969868938923236,
1.1999509402559585,
2.9392675200000005,
0,
0,
0,
0.8484934469461618,
0.5999754701279792,
1.4696337600000005,
1.6969868938923256,
2.9998773506398964,
2.939267520000001,
3.39397378778465,
0.5999754701279792,
2.939267520000001,
0.8484934469461642,
0.5999754701279798,
4.408901280000002
] |
[
5.090960681676972,
0,
2.9392675199999996,
1.696986893892323,
4.799803761023834,
2.9392675199999996,
0,
0,
5.87853504
] |
[
19,
19,
1,
1,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm002839905>
|
KHPd2
|
Fd-3m
|
H-K-Pd
| 8
|
# generated using pymatgen
data_KHPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87853504
_cell_length_b 5.87853504
_cell_length_c 5.87853504
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHPd2
_chemical_formula_sum 'K2 H2 Pd4'
_cell_volume 143.64560239
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.75000000 0.75000000 0.75000000 1
H H3 1 0.00000000 0.00000000 0.00000000 1
Pd Pd4 1 0.87500000 0.37500000 0.87500000 1
Pd Pd5 1 0.87500000 0.87500000 0.37500000 1
Pd Pd6 1 0.87500000 0.87500000 0.87500000 1
Pd Pd7 1 0.37500000 0.87500000 0.87500000 1
| 0
| null | null | -0
| 7,875.848015
| 55.9487
|
[
5.103724995462334,
3.6088785536026995,
8.839910999999999,
1.0139852344228946,
0.7169958713722465,
1.7562740030778312,
1.0139852344228943,
0.716995871372246,
4.136999996922172,
1.7012416311292782,
2.660850505471912,
2.946637000000001,
3.0757544245420476,
0.7169958713722465,
2.9466370000000013,
4.006883813948273,
2.8332947523582273,
6.940126404716509,
4.006883813948273,
2.8332947523582273,
4.8464215952834895,
3.4024832962833895,
1.1237919339842304,
5.893274,
2.193682260953621,
2.833294752358227,
5.893274,
2.5418518643884846,
1.7973607261695526,
4.402616633367271,
2.5418518643884846,
1.7973607261695526,
7.38393136663273,
3.402483296283389,
4.231594012550256,
5.893273999999999,
5.123746160073201,
1.7973607261695526,
5.893274
] |
[
5.1037249954623345,
0,
2.9466369999999995,
1.7012416651541105,
4.811838071470265,
2.9466369999999995,
0,
0,
5.893274
] |
[
19,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003671441>
|
K(H2Pd)4
|
F-43m
|
H-K-Pd
| 13
|
# generated using pymatgen
data_K(H2Pd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89327400
_cell_length_b 5.89327400
_cell_length_c 5.89327400
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(H2Pd)4
_chemical_formula_sum 'K1 H8 Pd4'
_cell_volume 144.72878037
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
H H1 1 0.85099335 0.44701994 0.85099335 1
H H2 1 0.44701994 0.85099335 0.85099335 1
H H3 1 0.85099335 0.85099335 0.44701994 1
H H4 1 0.85099335 0.85099335 0.85099335 1
H H5 1 0.41118244 0.76645267 0.41118244 1
H H6 1 0.76645267 0.41118244 0.41118244 1
H H7 1 0.41118244 0.41118244 0.76645267 1
H H8 1 0.41118244 0.41118244 0.41118244 1
Pd Pd9 1 0.62647107 0.12058678 0.62647107 1
Pd Pd10 1 0.12058678 0.62647107 0.62647107 1
Pd Pd11 1 0.62647107 0.62647107 0.12058678 1
Pd Pd12 1 0.62647107 0.62647107 0.62647107 1
| 0.090664
| null | null | -0
| 7,932.702022
| 68.16732
|
[
3.5228227842939663,
1.2455009984621266,
0.017254250055410585,
0,
0,
0,
-0.6114266413768235,
4.185713356698121,
-1.0630261990489318,
2.387724366721619,
2.0417916356125123,
-1.9562275678754164,
-0.619551376389863,
4.174255644272988,
1.0975347365101709,
1.2602219758794466,
4.174255644272988,
0.016335132713728367,
0.010452895087267327,
2.4117872864813825,
0.018173402636156025,
2.395849101734658,
2.053249348037645,
1.99073603953031,
0.516075749465348,
2.053249348037645,
3.0719356433267535,
1.7658448302575278,
3.81571770582925,
-3.037427169560504,
0.8881488626723971,
3.1137524961553167,
1.5441353880202402,
0.8881488626723971,
3.1137524961553167,
-1.5096268834621742,
3.5277848953599036,
3.1137524961553167,
-3.0278808949168834,
1.7614113921469832,
0.6227504992310633,
3.0623893965101203
] |
[
5.279272065375013,
0,
-3.0365080229094192,
-1.7465250589491712,
4.982003993848506,
-3.0365080169797585,
0,
0,
6.107524542964829
] |
[
19,
19,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003453629>
|
K(H2Pd)2
|
Fd-3m
|
H-K-Pd
| 14
|
# generated using pymatgen
data_K(H2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09024585
_cell_length_b 6.09024585
_cell_length_c 6.10752454
_cell_angle_alpha 119.90645872
_cell_angle_beta 119.90645872
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(H2Pd)2
_chemical_formula_sum 'K2 H8 Pd4'
_cell_volume 160.63616803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.75000000 0.50000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.84016660 0.16213322 0.32426644 1
H H3 1 0.40983340 0.58786678 0.17573356 1
H H4 1 0.83786678 0.51590017 0.67573356 1
H H5 1 0.83786678 0.15983340 0.67573356 1
H H6 1 0.48409983 0.16213322 0.32426644 1
H H7 1 0.41213322 0.23409983 0.82426644 1
H H8 1 0.41213322 0.59016660 0.82426644 1
H H9 1 0.76590017 0.58786678 0.17573356 1
Pd Pd10 1 0.62500000 0.37500000 0.75000000 1
Pd Pd11 1 0.62500000 0.87500000 0.25000000 1
Pd Pd12 1 0.62500000 0.37500000 0.25000000 1
Pd Pd13 1 0.12500000 0.37500000 0.75000000 1
| 0.077611
| null | null | 0
| 7,875.848015
| 96.51902
|
[
4.0687451775,
4.3521935330588235,
1.10184076158059,
1.3562483924999997,
1.8675126081245763,
4.082650887790344,
1.3562483924999995,
6.196133454908315,
-1.110288263121783,
1.3562483924999997,
2.03336673231182,
1.3843085683497325,
4.0687451775,
1.7278215534260977,
1.7508635469376708,
1.3562483924999997,
4.491884587757302,
3.4336281024332624,
4.0687451775,
4.1863394088715795,
3.800183081021201,
4.0687451775,
0.023572686275085086,
6.294779912492717,
-6.467669118711885e-17,
1.0562505243495395,
0.8804470659592828,
2.712496785,
1.0562505243495395,
0.880447065959283,
-3.1617046968475046e-16,
5.1634556168338595,
4.30404458341165,
2.7124967849999995,
5.1634556168338595,
4.30404458341165
] |
[
5.42499357,
0,
3.321850505447736e-16,
-3.808471608718693e-16,
6.2197061411834,
-1.1385678306290672,
0,
0,
6.32305948
] |
[
19,
19,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003409746>
|
KH3Pd2
|
Cmcm
|
H-K-Pd
| 12
|
# generated using pymatgen
data_KH3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42499357
_cell_length_b 6.32305948
_cell_length_c 6.32305948
_cell_angle_alpha 100.37360232
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH3Pd2
_chemical_formula_sum 'K2 H6 Pd4'
_cell_volume 213.35182451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.69974263 0.30025737 1
K K1 1 0.25000000 0.30025737 0.69974263 1
H H2 1 0.25000000 0.99621000 0.00379000 1
H H3 1 0.25000000 0.32692328 0.27779794 1
H H4 1 0.75000000 0.27779794 0.32692328 1
H H5 1 0.25000000 0.72220206 0.67307672 1
H H6 1 0.75000000 0.67307672 0.72220206 1
H H7 1 0.75000000 0.00379000 0.99621000 1
Pd Pd8 1 0.00000000 0.16982322 0.16982322 1
Pd Pd9 1 0.50000000 0.16982322 0.16982322 1
Pd Pd10 1 0.00000000 0.83017678 0.83017678 1
Pd Pd11 1 0.50000000 0.83017678 0.83017678 1
| 0.064138
| null | null | 0
| 7,875.848015
| 33.427444
|
[
7.011668065353249,
4.957998036440441,
12.144565334999998,
2.33722268845108,
1.6526660121468133,
4.048188444999998,
0,
0,
0,
2.2257371662119656,
1.5738338433674113,
8.096376889999998,
5.898799482247266,
1.5738338433674113,
10.21702040691325,
3.450091271557066,
5.036830205219846,
10.21702040691325,
3.4500912715570675,
5.036830205219845,
5.97573337308675,
7.123153587592366,
5.036830205219845,
8.096376889999998,
5.898799482247266,
1.5738338433674104,
5.97573337308675
] |
[
7.011668065353248,
0,
4.048188444999999,
2.3372226884510847,
6.610664048587256,
4.048188444999999,
0,
0,
8.09637689
] |
[
37,
37,
46,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
mp-628606
|
Rb2PdI6
|
Fm-3m
|
I-Pd-Rb
| 9
|
# generated using pymatgen
data_Rb2PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09637689
_cell_length_b 8.09637689
_cell_length_c 8.09637689
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdI6
_chemical_formula_sum 'Rb2 Pd1 I6'
_cell_volume 375.28149621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.23807500 0.23807500 0.76192500 1
I I4 1 0.23807500 0.76192500 0.76192500 1
I I5 1 0.23807500 0.76192500 0.23807500 1
I I6 1 0.76192500 0.23807500 0.23807500 1
I I7 1 0.76192500 0.76192500 0.23807500 1
I I8 1 0.76192500 0.23807500 0.76192500 1
| 0.018665
| 0
| 8.690525
| -0.000003
| 5,325.294527
| 9.355284
|
[
2.75713950997128,
1.611257248768391,
3.9353605899689956,
0.8739196638953208,
4.833771746305173,
-1.2473757645206174,
0,
0,
0,
6.105487830642401,
2.210854086501122,
-0.8438527850570955,
4.923070209242718,
4.234174908572442,
0.843852784933076,
6.612643680904668,
1.3430228115779332,
3.0227668164179895,
2.2981440846459207,
1.3430228760282235,
2.6854005007967505e-8,
4.4159143589804515,
5.1020061834956305,
-3.022766816542007,
1.3329150892206811,
5.10200611904534,
2.687984798594372
] |
[
7.397498866018519,
0,
-2.687984825572396,
-3.766439692151918,
6.445028995073564,
-2.4947515289792266,
0,
0,
7.87072118
] |
[
37,
37,
46,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm002180117>
|
Rb2PdI6
|
I4/mmm
|
I-Pd-Rb
| 9
|
# generated using pymatgen
data_Rb2PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87072118
_cell_length_b 7.87072118
_cell_length_c 7.87072118
_cell_angle_alpha 108.47954428
_cell_angle_beta 109.96932287
_cell_angle_gamma 109.96932287
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PdI6
_chemical_formula_sum 'Rb2 Pd1 I6'
_cell_volume 375.25311850
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 1
Rb Rb1 1 0.50000000 0.75000000 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.00000000 0.65696755 0.65696755 1
I I4 1 0.00000000 0.34303245 0.34303245 1
I I5 1 1.00000000 0.79161881 0.20838119 1
I I6 1 0.41676239 0.20838119 0.20838119 1
I I7 1 1.00000000 0.20838119 0.79161881 1
I I8 1 0.58323761 0.79161881 0.79161881 1
| 0.022218
| null | null | 0.000016
| 5,325.294527
| 8.243568
|
[
3.073550230461506,
3.641673546790408,
7.808738315544549,
0,
0,
0,
2.7487679188125163,
0.08619185784014474,
9.004199788562065,
-0.3768319983835831,
2.7241790970575086,
9.004199788562065,
6.523932459306595,
4.559167996523308,
6.61327684252703,
3.398332542110495,
7.197155235740672,
6.61327684252703,
5.23477664041398,
6.20238687684942,
9.562795867911316,
0.9123238205090316,
1.0809602167313959,
6.054680763177781
] |
[
7.388360540036866,
0,
3.657557860544548,
-1.241260079113855,
7.283347093580816,
3.657557860544548,
0,
0,
8.30236091
] |
[
37,
46,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003767126>
|
RbPdI6
|
C2/m
|
I-Pd-Rb
| 8
|
# generated using pymatgen
data_RbPdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24412524
_cell_length_b 8.24412524
_cell_length_c 8.30236091
_cell_angle_alpha 63.66260063
_cell_angle_beta 63.66260063
_cell_angle_gamma 86.45130675
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPdI6
_chemical_formula_sum 'Rb1 Pd1 I6'
_cell_volume 446.76659739
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
I I2 1 0.37402846 0.01183410 0.91454530 1
I I3 1 0.01183410 0.37402846 0.91454530 1
I I4 1 0.98816590 0.62597154 0.08545470 1
I I5 1 0.62597154 0.98816590 0.08545470 1
I I6 1 0.85158469 0.85158469 0.40149487 1
I I7 1 0.14841531 0.14841531 0.59850513 1
| 0.061808
| null | null | 0
| 5,264.804956
| 5.611197
|
[
1.8448688445154091,
6.644823174017789,
-0.4515674520791989,
2.2719306216490622,
2.617360589807314,
5.979037048266351,
-0.2613931450393843,
6.990568545704325,
4.395525223128715,
4.378192611203856,
2.271615218120778,
1.1319443730584373,
-0.37746978235440026,
8.356042096969059,
2.087674921876656,
4.192731945882189,
3.749829088999006,
-1.1006892537340898,
4.494269248518872,
0.906141666856043,
3.439794674310495,
-0.07593247971771748,
5.5123546748260965,
6.628158849921241,
1.8806945061195934,
3.0805354468814543,
1.804428885806413,
0,
0,
0,
2.236104960044878,
6.181648316943648,
3.723040710380738
] |
[
5.0989376178198365,
0,
-0.33862467524519047,
-0.982138151655365,
9.262183763825103,
-4.461365518567659,
0,
0,
10.32745979
] |
[
37,
37,
46,
46,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003325934>
|
Rb2Pd2I7
|
C2/m
|
I-Pd-Rb
| 11
|
# generated using pymatgen
data_Rb2Pd2I7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11016942
_cell_length_b 10.32745979
_cell_length_c 10.32745979
_cell_angle_alpha 115.59395490
_cell_angle_beta 93.79948104
_cell_angle_gamma 93.79948104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Pd2I7
_chemical_formula_sum 'Rb2 Pd2 I7'
_cell_volume 487.73801301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71741431 0.28258569 1
Rb Rb1 1 0.50000000 0.28258569 0.71741431 1
Pd Pd2 1 0.09411152 0.75474302 0.75474302 1
Pd Pd3 1 0.90588848 0.24525698 0.24525698 1
I I4 1 0.09974302 0.90216760 0.59514633 1
I I5 1 0.90025698 0.40485367 0.09783240 1
I I6 1 0.90025698 0.09783240 0.40485367 1
I I7 1 0.09974302 0.59514633 0.90216760 1
I I8 1 0.43290323 0.33259278 0.33259278 1
I I9 1 0.00000000 0.00000000 0.00000000 1
I I10 1 0.56709677 0.66740722 0.66740722 1
| 0.097786
| null | null | 0
| 5,496.647999
| 6.414548
|
[
-7.673922796101909e-10,
1.902386865111346,
5.224102555,
-3.259780760285758e-8,
1.894464096168653,
1.9817128538127276e-16,
3.183361139231206,
1.9058641002128769,
3.942884415236887e-16,
-1.5672219487623218,
4.731100554926565,
5.224102555,
-1.599745171684131,
4.726268472645401,
3.964373453315849e-16,
1.5672219449454226,
4.731100554926565,
5.224102555000001,
1.5997451678711292,
4.726268472645401,
5.923496254935463e-16,
1.590032766400361,
0.9240345210186014,
2.5386484573202064,
1.590032766400361,
0.9240345210186014,
7.909556652679794,
4.7766895128541575,
0.9240345210186014,
2.5386484573202064,
4.7766895128541575,
0.9240345210186014,
7.909556652679794,
-3.3362062064723665e-8,
3.7890723684421648,
2.5593895027302205,
-3.3362062064723665e-8,
3.7890723684421648,
7.8888156072697795,
3.1833611066358474,
3.7942548842680135,
2.613125979877615,
3.1833611066358474,
3.7942548842680135,
7.835079130122385,
3.1833611392432952,
1.8758910049098318,
5.224102555
] |
[
6.36672228,
0,
3.8984930306310695e-16,
-3.1833611422869965,
5.669528307459314,
3.9813896235179477e-16,
0,
0,
10.44820511
] |
[
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51
] |
[
1,
1,
1
] |
mp-1027963
|
YMg14Sb
|
Amm2
|
Mg-Sb-Y
| 16
|
# generated using pymatgen
data_YMg14Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36672228
_cell_length_b 6.50210269
_cell_length_c 10.44820511
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.31360354
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg14Sb
_chemical_formula_sum 'Y1 Mg14 Sb1'
_cell_volume 377.14167353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.16777294 0.33554588 0.50000000 1
Mg Mg1 1 0.16707422 0.33414845 1.00000000 1
Mg Mg2 1 0.66807960 0.33615920 0.00000000 1
Mg Mg3 1 0.17108098 0.83447869 0.50000000 1
Mg Mg4 1 0.16554652 0.83362640 0.00000000 1
Mg Mg5 1 0.66339771 0.83447869 0.50000000 1
Mg Mg6 1 0.66807988 0.83362640 0.00000000 1
Mg Mg7 1 0.33123249 0.16298261 0.24297460 1
Mg Mg8 1 0.33123249 0.16298261 0.75702540 1
Mg Mg9 1 0.83175012 0.16298261 0.24297460 1
Mg Mg10 1 0.83175012 0.16298261 0.75702540 1
Mg Mg11 1 0.33416116 0.66832233 0.24495973 1
Mg Mg12 1 0.33416116 0.66832233 0.75504027 1
Mg Mg13 1 0.83461821 0.66923643 0.25010286 1
Mg Mg14 1 0.83461821 0.66923643 0.74989714 1
Sb Sb15 1 0.66543625 0.33087250 0.50000000 1
| 0.089058
| 0
| null | 0
| 1,479.798801
| 38.955982
|
[
0.28199270225080236,
3.9056475273313658,
8.898935565312309,
0,
0,
5.97783938,
8.15054872669535,
5.375147442668634,
2.6334336889191294,
4.498263416723878,
0.7347499576686342,
2.7094414324280294,
4.216270714473076,
4.640397485,
-0.21165475288428018,
3.934278012222273,
8.546045012331366,
8.822927821803411,
0,
0,
0,
4.216270714473076,
4.640397485,
5.766184627115719,
1.9994280083340068,
6.099547364978775,
6.325617515945274,
1.3873684321697368,
6.778000020359389,
10.995550310903612,
0.9704781722193111,
8.812223038084351,
2.4715537744817717,
7.46206325672684,
0.46857193191564983,
9.060815479749667,
7.045172996776415,
2.5027949496406117,
0.5368189433278276,
6.433113420612145,
3.1812476050212255,
5.206751738286165,
6.215698722807082,
7.821645090021226,
0.1361233830609937,
5.603639146642813,
7.1431924346406115,
4.806056178019332,
5.186748886692388,
5.1089694169156505,
8.237738401597491,
3.245792542253764,
4.17182555308435,
3.294630852633948,
2.8289022823033383,
2.137602535359389,
6.726313076212108,
2.2168427061390688,
1.4591498799787748,
11.396245871170445
] |
[
8.432541428946152,
0,
-0.4233095057685609,
-5.682847926776678e-16,
9.28079497,
5.682847926776678e-16,
0,
0,
11.95567876
] |
[
37,
37,
37,
37,
37,
37,
46,
46,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003572699>
|
Rb3PdI6
|
P2_1/c
|
I-Pd-Rb
| 20
|
# generated using pymatgen
data_Rb3PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44315971
_cell_length_b 9.28079497
_cell_length_c 11.95567876
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.87380808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3PdI6
_chemical_formula_sum 'Rb6 Pd2 I12'
_cell_volume 935.65964640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03344101 0.42083114 0.74551112 1
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1
Rb Rb2 1 0.96655899 0.57916886 0.25448888 1
Rb Rb3 1 0.53344101 0.07916886 0.24551112 1
Rb Rb4 1 0.50000000 0.50000000 0.00000000 1
Rb Rb5 1 0.46655899 0.92083114 0.75448888 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1
I I8 1 0.23710859 0.65722251 0.53748415 1
I I9 1 0.16452554 0.73032537 0.92551797 1
I I10 1 0.11508727 0.94951166 0.21080119 1
I I11 1 0.88491273 0.05048834 0.78919881 1
I I12 1 0.83547446 0.26967463 0.07448203 1
I I13 1 0.76289141 0.34277749 0.46251585 1
I I14 1 0.73710859 0.84277749 0.03748415 1
I I15 1 0.66452554 0.76967463 0.42551797 1
I I16 1 0.61508727 0.55048834 0.71080119 1
I I17 1 0.38491273 0.44951166 0.28919881 1
I I18 1 0.33547446 0.23032537 0.57448203 1
I I19 1 0.26289141 0.15722251 0.96251585 1
| 0.085624
| null | null | 0.002132
| 5,376.587016
| 7.88816
|
[
0,
0,
0,
2.859576305,
3.5225490849129466,
2.0903574974622163,
2.859576305,
2.6829757182891374,
-0.4907702463239327,
2.8595763049999996,
6.190385169039056,
1.5906030618427909,
-2.1569392308390392e-16,
3.5225490849129466,
2.0903574974622163,
2.859576305,
0.8547130007868381,
2.5901119330816424,
2.8595763049999996,
4.362122451536756,
4.671485241248366
] |
[
5.71915261,
0,
3.5019709688358653e-16,
-4.3138784616780783e-16,
7.045098169825893,
-3.845637695075567,
0,
0,
8.02635269
] |
[
37,
46,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003760236>
|
RbPdI5
|
Cmmm
|
I-Pd-Rb
| 7
|
# generated using pymatgen
data_RbPdI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71915261
_cell_length_b 8.02635269
_cell_length_c 8.02635269
_cell_angle_alpha 118.62836319
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPdI5
_chemical_formula_sum 'Rb1 Pd1 I5'
_cell_volume 323.39773466
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
I I2 1 0.50000000 0.38082872 0.12132024 1
I I3 1 0.50000000 0.87867976 0.61917128 1
I I4 1 1.00000000 0.50000000 0.50000000 1
I I5 1 0.50000000 0.12132024 0.38082872 1
I I6 1 0.50000000 0.61917128 0.87867976 1
| 0.07065
| null | null | 0
| 5,336.180927
| 6.412785
|
[
0,
0,
0,
4.357858651504165,
2.9469921361771185e-16,
7.703678507650218,
-2.1789293257520823,
3.774016297467763,
7.703678508674891,
2.178929325752081,
3.774016297467763,
1.5407357013251086,
8.71571730300833,
2.5656247382644483e-16,
1.5407357003004378,
5.224216814028685,
1.486309667343489,
5.514429276482106,
1.3249264769191331,
5.267459308495421,
3.7299849324912837,
6.540906415153437,
0.7942636190966164,
-0.0058243517541856915,
4.757411623839687,
5.267459308495422,
-3.087295754807949,
-2.1830477636492747,
6.753768975838909,
3.087295754404404,
3.0329321745850297,
2.280573286440105,
-0.6485135298410672,
4.816426965898779,
3.781149641151933,
2.432957873212696,
-0.45856831439461715,
3.7668829537835937,
0.6485135294375213,
-0.39955297233552506,
2.2805732864401045,
6.168767157458167,
1.775257915519368,
1.4863096673434886,
3.0756470523261834,
2.5826007359847947,
6.0617229275920375,
0.00582435032403437,
-0.8663581625245215,
6.0617229275920375,
-2.4329578738318896
] |
[
8.71571730300833,
0,
-3.0814714046995624,
-4.3578586515041655,
7.548032594935526,
-3.0814714026502195,
0,
0,
9.24441421
] |
[
37,
46,
46,
46,
46,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
alex<agm003590567>
|
Rb(PdI3)4
|
Im-3
|
I-Pd-Rb
| 17
|
# generated using pymatgen
data_Rb(PdI3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24441421
_cell_length_b 9.24441421
_cell_length_c 9.24441421
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(PdI3)4
_chemical_formula_sum 'Rb1 Pd4 I12'
_cell_volume 608.15782512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 1.00000000 0.50000000 0.00000000 1
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1
Pd Pd4 1 0.50000000 0.00000000 0.00000000 1
I I5 1 0.19691352 0.49905494 0.30214142 1
I I6 1 0.30214142 0.19691352 0.49905494 1
I I7 1 0.49905494 0.30214142 0.19691352 1
I I8 1 0.30214142 0.80308648 0.10522790 1
I I9 1 0.50094506 0.69785858 0.80308648 1
I I10 1 0.69785858 0.80308648 0.50094506 1
I I11 1 0.89477210 0.69785858 0.19691352 1
I I12 1 0.10522790 0.30214142 0.80308648 1
I I13 1 0.69785858 0.19691352 0.89477210 1
I I14 1 0.19691352 0.89477210 0.69785858 1
I I15 1 0.80308648 0.10522790 0.30214142 1
I I16 1 0.80308648 0.50094506 0.69785858 1
| 0.091183
| null | null | -0.000083
| 5,520.126019
| 5.335995
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.