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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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5.5019442999509,
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[
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[
38,
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38,
47,
47,
47,
47,
50,
50
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[
1,
1,
1
] |
alex<agm003338637>
|
Sr3(Ag2Sn)2
|
C2/m
|
Ag-Sn-Sr
| 9
|
# generated using pymatgen
data_Sr3(Ag2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90416947
_cell_length_b 6.36221133
_cell_length_c 9.46510808
_cell_angle_alpha 70.46406596
_cell_angle_beta 74.98536941
_cell_angle_gamma 67.33056139
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(Ag2Sn)2
_chemical_formula_sum 'Sr3 Ag4 Sn2'
_cell_volume 253.92678794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35523795 0.60128604 0.68823806 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Sr Sr2 1 0.64476205 0.39871396 0.31176194 1
Ag Ag3 1 0.27865748 0.38270294 0.05998209 1
Ag Ag4 1 0.72134252 0.61729706 0.94001791 1
Ag Ag5 1 0.09487781 0.23437215 0.57587224 1
Ag Ag6 1 0.90512219 0.76562785 0.42412776 1
Sn Sn7 1 0.35355428 0.97914942 0.31374201 1
Sn Sn8 1 0.64644572 0.02085058 0.68625799 1
| 0.043801
| null | null | 0.000132
| 1,902.34354
| 42.406445
|
[
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3.6815280627219127,
5.71947660524993,
4.2815050874733,
2.7722815244190326,
6.303118022989779,
0.9811528355337238,
-0.00894076374226079,
4.565441905442737,
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1.4600457977066954,
3.375837534515287,
5.299624781114375,
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3.2631211712951966
] |
[
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0,
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6.854729483367287,
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[
38,
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47,
47,
47,
47,
47,
47,
50,
50,
50,
50
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[
1,
1,
1
] |
alex<agm003425640>
|
SrAg3Sn2
|
C2/m
|
Ag-Sn-Sr
| 12
|
# generated using pymatgen
data_SrAg3Sn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82421678
_cell_length_b 7.11182259
_cell_length_c 9.08158091
_cell_angle_alpha 104.88475399
_cell_angle_beta 105.40287297
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAg3Sn2
_chemical_formula_sum 'Sr2 Ag6 Sn4'
_cell_volume 289.52935720
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88185849 0.83438400 0.76371699 1
Sr Sr1 1 0.11814151 0.16561600 0.23628301 1
Ag Ag2 1 0.30442500 0.08047166 0.60885000 1
Ag Ag3 1 0.92984864 0.33397198 0.85969729 1
Ag Ag4 1 0.63278153 0.50751703 0.26556305 1
Ag Ag5 1 0.36721847 0.49248297 0.73443695 1
Ag Ag6 1 0.07015136 0.66602802 0.14030271 1
Ag Ag7 1 0.69557500 0.91952834 0.39115000 1
Sn Sn8 1 0.48258724 0.20687350 0.96517448 1
Sn Sn9 1 0.51741276 0.79312650 0.03482552 1
Sn Sn10 1 0.76668898 0.32756290 0.53337795 1
Sn Sn11 1 0.23331102 0.67243710 0.46662205 1
| 0.019854
| null | null | 0
| 1,689.335639
| 49.613289
|
[
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7.308505156131107,
1.243370263552579,
2.7251254974891195,
7.261165160108927,
5.155265506285728,
5.501769984118633,
7.261165160108927,
6.2886745714093655,
4.097298004327861,
3.6894971865662614,
1.793694348566508,
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8.974976028735666,
2.1967797164839853,
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2.517873865766796
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[
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7.312743549164767,
1.2395101527656598,
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[
38,
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50,
50,
50,
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50,
50
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[
1,
1,
1
] |
alex<agm003679387>
|
SrAg5Sn7
|
Imm2
|
Ag-Sn-Sr
| 13
|
# generated using pymatgen
data_SrAg5Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97083917
_cell_length_b 7.89958156
_cell_length_c 7.89958156
_cell_angle_alpha 80.97251004
_cell_angle_beta 67.79502180
_cell_angle_gamma 67.79502180
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAg5Sn7
_chemical_formula_sum 'Sr1 Ag5 Sn7'
_cell_volume 319.34100608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.99942041 0.00057959 1
Ag Ag1 1 0.00464913 0.99294678 0.49547018 1
Ag Ag2 1 0.50693391 0.99294678 0.49547018 1
Ag Ag3 1 0.49306609 0.50452982 0.00705322 1
Ag Ag4 1 0.99535087 0.50452982 0.00705322 1
Ag Ag5 1 0.50000000 0.77637852 0.22362148 1
Sn Sn6 1 1.00000000 0.35262265 0.64737735 1
Sn Sn7 1 0.00000000 0.65549581 0.34450419 1
Sn Sn8 1 0.65416398 0.35185458 0.33981746 1
Sn Sn9 1 0.34583602 0.66018254 0.64814542 1
Sn Sn10 1 0.50000000 0.22369544 0.77630456 1
Sn Sn11 1 0.69483883 0.79786010 0.81246224 1
Sn Sn12 1 0.30516117 0.18753776 0.20213990 1
| 0.046472
| null | null | -0.00035
| 1,610.151235
| 46.838428
|
[
0,
0,
0,
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2.44399028,
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2.44399028,
0,
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2.44399028,
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2.44399028,
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2.44399028,
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[
4.88798056,
0,
2.9930248735492434e-16,
-2.9930248735492434e-16,
4.88798056,
2.9930248735492434e-16,
0,
0,
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[
38,
47,
47,
47,
47,
47,
47,
50,
50
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[
1,
1,
1
] |
alex<agm003483722>
|
Sr(Ag3Sn)2
|
P4/mmm
|
Ag-Sn-Sr
| 9
|
# generated using pymatgen
data_Sr(Ag3Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88798056
_cell_length_b 4.88798056
_cell_length_c 8.71607855
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(Ag3Sn)2
_chemical_formula_sum 'Sr1 Ag6 Sn2'
_cell_volume 208.24763360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.00000000 0.50000000 0.31939679 1
Ag Ag2 1 0.50000000 0.00000000 0.31939679 1
Ag Ag3 1 0.00000000 0.50000000 0.68060321 1
Ag Ag4 1 0.50000000 0.00000000 0.68060321 1
Ag Ag5 1 0.50000000 0.50000000 0.50000000 1
Ag Ag6 1 0.00000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.50000000 0.16153763 1
Sn Sn8 1 0.50000000 0.50000000 0.83846237 1
| 0.033911
| null | null | -0.000293
| 1,593.032815
| 59.807209
|
[
2.125972516746656,
1.4481964578757067e-16,
6.022389994479377e-16,
1.9198760316266716,
3.3253228310111087,
4.487958473333335,
4.902738321626672,
1.8411462072501414,
2.243979236666669,
-1.3665883357462072,
5.1664690382612495,
3.365968855000001,
2.174725312873103,
3.7667347344023363,
1.1219896407731267,
5.157587602873103,
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1.069200095827191,
2.7325316865758165,
4.234830652304076,
0.8595960336274088,
4.976510900802691
] |
[
5.965724580000001,
0,
1.689952233032233e-15,
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5.1664690382612495,
3.652952755745844e-16,
0,
0,
6.73193771
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[
56,
56,
56,
6,
6,
6,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm003612933>
|
BaCN2
|
P3_121
|
Ba-C-N
| 12
|
# generated using pymatgen
data_BaCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96572458
_cell_length_b 5.96572458
_cell_length_c 6.73193771
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCN2
_chemical_formula_sum 'Ba3 C3 N6'
_cell_volume 207.48997567
_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
Ba Ba0 1 0.64363549 0.64363549 0.00000000 1
Ba Ba1 1 0.35636451 0.00000000 0.33333333 1
Ba Ba2 1 0.00000000 0.35636451 0.66666667 1
C C3 1 0.72907332 0.72907332 0.50000000 1
C C4 1 0.27092668 0.00000000 0.83333333 1
C C5 1 1.00000000 0.27092668 0.16666667 1
N N6 1 0.79305013 0.16637979 0.07257234 1
N N7 1 0.83362021 0.62667034 0.40590567 1
N N8 1 0.37332966 0.20694987 0.73923900 1
N N9 1 0.16637979 0.79305013 0.92742766 1
N N10 1 0.62667034 0.83362021 0.59409433 1
N N11 1 0.20694987 0.37332966 0.26076100 1
| 0.050704
| null | null | 0.000005
| 1,893.781037
| 47.866524
|
[
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0,
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9.141523256083833
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[
5.457500762240786,
0,
2.2494523582908297,
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7.148364695405265,
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[
38,
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47,
47,
47,
47,
47,
50,
50,
50,
50,
50,
50
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[
1,
1,
1
] |
alex<agm003695725>
|
Sr(AgSn)6
|
Immm
|
Ag-Sn-Sr
| 13
|
# generated using pymatgen
data_Sr(AgSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90291034
_cell_length_b 7.74507412
_cell_length_c 7.74507412
_cell_angle_alpha 78.73816111
_cell_angle_beta 67.59970506
_cell_angle_gamma 67.59970506
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AgSn)6
_chemical_formula_sum 'Sr1 Ag6 Sn6'
_cell_volume 302.15242528
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 1.00000000 0.50000000 0.00000000 1
Ag Ag2 1 0.50000000 0.50000000 0.00000000 1
Ag Ag3 1 1.00000000 0.00000000 0.50000000 1
Ag Ag4 1 0.50000000 0.00000000 0.50000000 1
Ag Ag5 1 0.50000000 0.76111452 0.23888548 1
Ag Ag6 1 0.50000000 0.23888548 0.76111452 1
Sn Sn7 1 0.34349705 0.65650295 0.65650295 1
Sn Sn8 1 0.65650295 0.34349705 0.34349705 1
Sn Sn9 1 1.00000000 0.34853864 0.65146136 1
Sn Sn10 1 1.00000000 0.65146136 0.34853864 1
Sn Sn11 1 0.32294468 0.17705532 0.17705532 1
Sn Sn12 1 0.67705532 0.82294468 0.82294468 1
| 0.009995
| null | null | -0.00035
| 1,595.318989
| 51.268677
|
[
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[
4.4484665,
0,
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0,
12.44607728
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[
38,
38,
47,
47,
47,
47,
47,
47,
47,
50
] |
[
1,
1,
1
] |
alex<agm003510598>
|
Sr2Ag7Sn
|
P-4m2
|
Ag-Sn-Sr
| 10
|
# generated using pymatgen
data_Sr2Ag7Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44846650
_cell_length_b 4.44846650
_cell_length_c 12.44607728
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ag7Sn
_chemical_formula_sum 'Sr2 Ag7 Sn1'
_cell_volume 246.29360817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.74291116 1
Sr Sr1 1 0.00000000 0.50000000 0.25708884 1
Ag Ag2 1 0.00000000 0.50000000 0.85620412 1
Ag Ag3 1 0.50000000 0.00000000 0.36239600 1
Ag Ag4 1 0.50000000 0.00000000 0.14379588 1
Ag Ag5 1 0.00000000 0.50000000 0.63760400 1
Ag Ag6 1 0.00000000 0.00000000 0.50000000 1
Ag Ag7 1 0.00000000 0.00000000 0.00000000 1
Ag Ag8 1 0.50000000 0.50000000 0.50000000 1
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1
| 0.074313
| null | null | 0.000043
| 1,689.912351
| 53.807289
|
[
6.390938239552225,
1.786323744690781,
3.083470277971641,
3.1684610015473464,
4.415508563543655,
6.152663887838235,
3.1927422731399875,
0.9694268275420802,
6.1728370348266495,
6.3666569679595835,
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3.9150187116827975,
2.4501909762701395,
6.387147254713712,
2.2868135965516387,
6.785943189539737
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[
6.391723964472626,
0,
1.2337960573263411,
3.1676752766269454,
6.201832308234437,
0.5945399984835353,
0,
0,
7.40779811
] |
[
19,
19,
79,
79,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002311155>
|
KAuS3
|
C2/c
|
Au-K-S
| 10
|
# generated using pymatgen
data_KAuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50971489
_cell_length_b 6.98930386
_cell_length_c 7.40779811
_cell_angle_alpha 85.12027961
_cell_angle_beta 79.07455539
_cell_angle_gamma 62.54026207
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuS3
_chemical_formula_sum 'K2 Au2 S6'
_cell_volume 293.64808198
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85713145 0.28803161 0.25037110 1
K K1 1 0.14286855 0.71196839 0.74962890 1
Au Au2 1 0.42204475 0.15631297 0.75045047 1
Au Au3 1 0.57795525 0.84368703 0.24954953 1
S S4 1 0.85795448 0.82950748 0.40856388 1
S S5 1 0.68841984 0.17022998 0.90921490 1
S S6 1 0.14204552 0.17049252 0.59143612 1
S S7 1 0.31158016 0.82977002 0.09078510 1
S S8 1 0.18345594 0.63126807 0.24953834 1
S S9 1 0.81654406 0.36873193 0.75046166 1
| 0.021021
| null | null | 0.000064
| 1,729.577908
| 11.66153
|
[
4.352705907797767,
1.7419400180386,
9.780201337541934,
8.033039482847709,
3.72102133979371,
6.265542179643242,
3.6956840256317878,
6.7306187684378935,
7.659858518649055,
4.836682330074955,
5.225820054115802,
3.7658569686490555,
1.1563487550250136,
3.2467387323606927,
7.280516126547747,
5.4937042122409325,
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5.886199787541933,
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0,
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0.9151382917286824,
1.7791250745739038,
3.3877695166318085,
2.568741744348518,
4.9939040785215925
] |
[
7.2363106861317,
0,
2.879027603095494,
1.953077551741021,
6.967760072154403,
2.8790276030954938,
0,
0,
7.7880031
] |
[
19,
19,
19,
19,
19,
19,
79,
79,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002181752>
|
K3AuS2
|
R-3c
|
Au-K-S
| 12
|
# generated using pymatgen
data_K3AuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78800310
_cell_length_b 7.78800310
_cell_length_c 7.78800310
_cell_angle_alpha 68.30444425
_cell_angle_beta 68.30444425
_cell_angle_gamma 68.30444425
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3AuS2
_chemical_formula_sum 'K6 Au2 S4'
_cell_volume 392.67794441
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46596592 0.03403408 1
K K1 1 0.46596592 0.03403408 0.75000000 1
K K2 1 0.03403408 0.75000000 0.46596592 1
K K3 1 0.25000000 0.53403408 0.96596592 1
K K4 1 0.53403408 0.96596592 0.25000000 1
K K5 1 0.96596592 0.25000000 0.53403408 1
Au Au6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.00000000 1.00000000 0.00000000 1
S S8 1 0.36866105 0.36866105 0.36866105 1
S S9 1 0.13133895 0.13133895 0.13133895 1
S S10 1 0.86866105 0.86866105 0.86866105 1
S S11 1 0.63133895 0.63133895 0.63133895 1
| 0
| null | null | -0
| 2,921.894227
| 18.46241
|
[
3.670042062235148,
2.337978081648722,
5.81606337661042,
0,
0,
0,
5.505063093352723,
3.506967122473083,
8.72409506491563,
1.835021031117574,
1.1689890408243622,
2.9080316883052104,
4.966226263415794,
2.3515407392599275,
8.222661776223418,
4.769005709512872,
4.6623935056862384,
8.72409506491563,
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1.1689890408243622,
2.406598399612999,
2.373857861054502,
2.3244154240375168,
3.409464976997422,
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0.013562657611205977,
2.908031688305211,
6.779957307129502,
3.506967122473083,
9.225528353607844
] |
[
5.159436847792679,
0,
2.0292769066104204,
2.1806472766776177,
4.675956163297444,
2.029276906610421,
0,
0,
7.57357294
] |
[
56,
56,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002201100>
|
BaBO3
|
R-3c
|
B-Ba-O
| 10
|
# generated using pymatgen
data_BaBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54416390
_cell_length_b 5.54416390
_cell_length_c 7.57357294
_cell_angle_alpha 68.52960866
_cell_angle_beta 68.52960866
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBO3
_chemical_formula_sum 'Ba2 B2 O6'
_cell_volume 182.71472336
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Ba Ba1 1 0.00000000 0.00000000 1.00000000 1
B B2 1 0.25000000 0.25000000 0.25000000 1
B B3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.49709949 0.25000000 0.25000000 1
O O5 1 0.00290051 0.49709949 0.25000000 1
O O6 1 0.75000000 0.99709949 0.75000000 1
O O7 1 0.50290051 0.75000000 0.75000000 1
O O8 1 0.99709949 0.50290051 0.75000000 1
O O9 1 0.25000000 0.00290051 0.25000000 1
| 0.040184
| null | null | 0.010948
| 1,842.970344
| 38.70837
|
[
2.621873748563694,
3.687117956724136,
8.216884443358643,
4.602729762528777,
1.1729692701851493,
3.2638975717680654,
1.0656016603514475,
2.4300436134546426,
4.721885139611734,
3.0673026443602933,
0.6828415749685428,
7.103121780703889,
4.157300866732176,
4.177245651940742,
4.377660234422819,
5.501035923041536,
4.421826090973021,
8.40409298096887,
3.1882219582331865,
3.5748853232175435,
3.561218964399086,
1.8024838187749426,
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0.4382611359362641,
3.0766890341578383,
5.422119692317527,
3.5748853232175435,
4.454625280620512,
4.036381552859283,
1.285201903691742,
7.9195630507276205
] |
[
5.093400190389575,
0,
2.0370117359032385,
2.131203320702895,
4.860087226909285,
2.0574254292234686,
0,
0,
7.38634485
] |
[
56,
56,
56,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002137105>
|
Ba3(BO3)2
|
C2/m
|
B-Ba-O
| 11
|
# generated using pymatgen
data_Ba3(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48563053
_cell_length_b 5.69170228
_cell_length_c 7.38634485
_cell_angle_alpha 68.80900422
_cell_angle_beta 68.20196860
_cell_angle_gamma 61.19061687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(BO3)2
_chemical_formula_sum 'Ba3 B2 O6'
_cell_volume 182.84430759
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19732020 0.75865263 0.84670697 1
Ba Ba1 1 0.80267980 0.24134737 0.15329303 1
Ba Ba2 1 0.00000000 0.50000000 0.50000000 1
B B3 1 0.54342262 0.14049986 0.77265490 1
B B4 1 0.45657738 0.85950014 0.22734510 1
O O5 1 0.69933933 0.90982443 0.69149691 1
O O6 1 0.31817532 0.73555991 0.18950272 1
O O7 1 0.24323795 0.26444009 0.81049728 1
O O8 1 0.30066067 0.09017557 0.30850309 1
O O9 1 0.75676205 0.73555991 0.18950272 1
O O10 1 0.68182468 0.26444009 0.81049728 1
| 0.030238
| null | null | 0.000096
| 1,961.479752
| 55.494595
|
[
3.8928652628905756,
4.141715169722119,
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0.5209974297675334,
1.9438569883694654,
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0.4157377399810657,
4.986643067415256,
-4.0631685932105714,
3.998124952677044,
1.0989290906763263,
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1.1034656731645267,
1.5213930395228963,
1.9800793892854318,
3.3103970194935806,
4.564179118568688,
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3.357007112175096,
0.3623510389308152,
2.206931346329054,
3.0427860790457926,
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0,
0,
0
] |
[
6.402144375354409,
0,
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6.085572158091583,
-3.5678097514291354,
0,
0,
7.52796852566982
] |
[
56,
56,
56,
56,
56,
56,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003565965>
|
Ba3BO5
|
I4/mcm
|
B-Ba-O
| 18
|
# generated using pymatgen
data_Ba3BO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32916905
_cell_length_b 7.32916905
_cell_length_c 7.52796853
_cell_angle_alpha 119.13020477
_cell_angle_beta 119.13020477
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BO5
_chemical_formula_sum 'Ba6 B2 O10'
_cell_volume 293.29501056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68057942 0.18057942 0.00000000 1
Ba Ba1 1 0.31942058 0.81942058 0.00000000 1
Ba Ba2 1 0.81942058 0.68057942 0.00000000 1
Ba Ba3 1 0.18057942 0.31942058 0.00000000 1
Ba Ba4 1 0.25000000 0.25000000 0.50000000 1
Ba Ba5 1 0.75000000 0.75000000 0.50000000 1
B B6 1 0.75000000 0.25000000 0.50000000 1
B B7 1 0.25000000 0.75000000 0.50000000 1
O O8 1 0.94836623 0.44836623 0.66595306 1
O O9 1 0.71758683 0.21758683 0.66595306 1
O O10 1 0.21758683 0.94836623 0.66595306 1
O O11 1 0.44836623 0.71758683 0.66595306 1
O O12 1 0.05163377 0.55163377 0.33404694 1
O O13 1 0.28241317 0.78241317 0.33404694 1
O O14 1 0.78241317 0.05163377 0.33404694 1
O O15 1 0.55163377 0.28241317 0.33404694 1
O O16 1 0.50000000 0.50000000 0.00000000 1
O O17 1 0.00000000 0.00000000 0.00000000 1
| 0.071774
| null | null | 0.006766
| 2,007.157674
| 60.759026
|
[
2.261374683348084,
2.471184853976453,
0.6942894801468913,
1.1800831014783226,
1.2895711216193493,
3.966968394932047,
0,
0,
0,
2.748148549368064,
0.9401889938989506,
2.330628937413082,
0.6933092354583422,
2.8205669816968517,
2.3306289376658564
] |
[
3.775568206322925,
0,
-1.1231458878396923,
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3.7607559755958024,
-1.1231458873341431,
0,
0,
6.907549650252774
] |
[
63,
63,
34,
8,
8
] |
[
1,
1,
1
] |
mp-753314
|
Eu2SeO2
|
I4/mmm
|
Eu-O-Se
| 5
|
# generated using pymatgen
data_Eu2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93908263
_cell_length_b 3.93908263
_cell_length_c 6.90754965
_cell_angle_alpha 106.56654749
_cell_angle_beta 106.56654749
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2SeO2
_chemical_formula_sum 'Eu2 Se1 O2'
_cell_volume 98.08023325
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65709790 0.65709790 0.31419580 1
Eu Eu1 1 0.34290210 0.34290210 0.68580420 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.75000000 0.25000000 0.50000000 1
| 0.058674
| 0
| null | null | 2,671.090524
| 79.59935
|
[
1.9930479250000002,
1.1506867560065748,
2.1380710483359997,
-6.656192578594993e-16,
2.30137351201315,
5.1025990616640025,
0,
0,
0,
1.9930479250000002,
1.1506867560065748,
4.540512864474709,
-6.656192578594993e-16,
2.30137351201315,
2.7001572455252925
] |
[
3.9860958500000003,
0,
1.1291690543964093e-15,
-1.9930479250000013,
3.4520602680197245,
2.440779761898524e-16,
0,
0,
7.24067011
] |
[
63,
63,
34,
8,
8
] |
[
1,
1,
1
] |
mp-754655
|
Eu2SeO2
|
P-3m1
|
Eu-O-Se
| 5
|
# generated using pymatgen
data_Eu2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98609585
_cell_length_b 3.98609585
_cell_length_c 7.24067011
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2SeO2
_chemical_formula_sum 'Eu2 Se1 O2'
_cell_volume 99.63338077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.70471365 1
Eu Eu1 1 0.66666667 0.33333333 0.29528635 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333333 0.66666667 0.37291538 1
O O4 1 0.66666667 0.33333333 0.62708462 1
| 0.025958
| 0
| null | null | 2,671.090524
| 71.791603
|
[
2.7840068666555324,
4.1437831575,
1.1362810528743739,
1.4498009216451297,
1.3812610525,
4.141319843263483,
3.9597962139607,
4.1437831575,
4.358133900437182,
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1.9692932552797515,
1.443359225433308,
4.1437831575,
5.4941457893299255
] |
[
4.233807788300663,
0,
-1.3533585638621433,
-3.383113853462058e-16,
5.52504421,
3.383113853462058e-16,
0,
0,
6.63095946
] |
[
63,
63,
34,
34,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-755177
|
EuSeO3
|
P2_1/m
|
Eu-O-Se
| 10
|
# generated using pymatgen
data_EuSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44485183
_cell_length_b 5.52504421
_cell_length_c 6.63095946
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.72674794
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSeO3
_chemical_formula_sum 'Eu2 Se2 O6'
_cell_volume 155.11123929
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65756572 0.75000000 0.30556713 1
Eu Eu1 1 0.34243428 0.25000000 0.69443287 1
Se Se2 1 0.93528011 0.75000000 0.84812813 1
Se Se3 1 0.06471989 0.25000000 0.15187187 1
O O4 1 0.65908721 0.25000000 0.10186104 1
O O5 1 0.82306135 0.51029423 0.66690270 1
O O6 1 0.82306135 0.98970577 0.66690270 1
O O7 1 0.17693865 0.01029423 0.33309730 1
O O8 1 0.17693865 0.48970577 0.33309730 1
O O9 1 0.34091279 0.75000000 0.89813896 1
| 0
| 0.0866
| null | null | 2,312.87255
| 59.99445
|
[
1.0834604874999998,
2.0457349552217394,
8.262587231602835,
3.2503814624999996,
3.7080497247782604,
4.8343263083971655,
3.2503814624999996,
4.92262729522174,
11.382783078397164,
1.0834604875,
0.8311573847782604,
1.7141304616028346,
3.2503814624999996,
4.923050831312034,
8.171838062838498,
1.0834604874999998,
2.0461584913120343,
11.473532247161502,
3.2503814624999996,
3.707626188687965,
1.6233812928384979,
1.0834604875,
0.8307338486879656,
4.925075477161502,
1.0834604874999998,
1.959550050181262,
5.441179655421189,
1.0834604875,
0.9173422898187379,
11.989636425421189,
3.2503814624999996,
3.7942346298187375,
7.655733884578811,
3.2503814624999996,
4.836442390181262,
1.107277114578811,
1.0834604874999996,
5.470455894181891,
4.373975298169853,
3.2503814625,
0.2833287858181088,
8.722938241830148,
3.2503814625,
2.593563554181891,
2.174481471830148,
1.0834604874999998,
3.1602211258181088,
10.92243206816985
] |
[
4.33384195,
0,
2.6537128360390116e-16,
-3.523176995672539e-16,
5.75378468,
3.523176995672539e-16,
0,
0,
13.09691354
] |
[
56,
56,
56,
56,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm002140208>
|
BaCN2
|
Pnma
|
Ba-C-N
| 16
|
# generated using pymatgen
data_BaCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33384195
_cell_length_b 5.75378468
_cell_length_c 13.09691354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCN2
_chemical_formula_sum 'Ba4 C4 N8'
_cell_volume 326.58454982
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.35554597 0.63088049 1
Ba Ba1 1 0.75000000 0.64445403 0.36911951 1
Ba Ba2 1 0.75000000 0.85554597 0.86911951 1
Ba Ba3 1 0.25000000 0.14445403 0.13088049 1
C C4 1 0.75000000 0.85561958 0.62395144 1
C C5 1 0.25000000 0.35561958 0.87604856 1
C C6 1 0.75000000 0.64438042 0.12395144 1
C C7 1 0.25000000 0.14438042 0.37604856 1
N N8 1 0.25000000 0.34056715 0.41545511 1
N N9 1 0.25000000 0.15943285 0.91545511 1
N N10 1 0.75000000 0.65943285 0.58454489 1
N N11 1 0.75000000 0.84056715 0.08454489 1
N N12 1 0.25000000 0.95075784 0.33396993 1
N N13 1 0.75000000 0.04924216 0.66603007 1
N N14 1 0.75000000 0.45075784 0.16603007 1
N N15 1 0.25000000 0.54924216 0.83396993 1
| 0
| null | null | 0.000061
| 1,893.781037
| 45.111343
|
[
2.05260448,
0,
1.0578096477172767,
-1.2568577531737585e-16,
2.05260448,
6.670087622282723,
2.05260448,
0,
4.065862671196723,
-1.2568577531737585e-16,
2.05260448,
3.662034598803276,
2.05260448,
2.05260448,
2.513715506347517e-16,
0,
0,
0
] |
[
4.10520896,
0,
2.513715506347517e-16,
-2.513715506347517e-16,
4.10520896,
2.513715506347517e-16,
0,
0,
7.72789727
] |
[
63,
63,
34,
34,
8,
8
] |
[
1,
1,
1
] |
alex<agm002232179>
|
EuSeO
|
P4/nmm
|
Eu-O-Se
| 6
|
# generated using pymatgen
data_EuSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10520896
_cell_length_b 4.10520896
_cell_length_c 7.72789727
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSeO
_chemical_formula_sum 'Eu2 Se2 O2'
_cell_volume 130.23624818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.13688195 1
Eu Eu1 1 0.00000000 0.50000000 0.86311805 1
Se Se2 1 0.50000000 0.00000000 0.52612794 1
Se Se3 1 0.00000000 0.50000000 0.47387206 1
O O4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.00000000 0.00000000 0.00000000 1
| 0.090287
| null | null | 0.098576
| 2,547.802679
| 60.716911
|
[
1.3425491724999998,
4.543472749935273,
1.1299742222557172,
4.0276475175,
2.1514258009818588,
4.158287315137854,
-6.505845621260947e-17,
1.0624852203575055,
0.8392509135326666,
-3.4488584783723654e-16,
5.6324133305596265,
4.449010623860904,
2.6850983449999997,
5.6324133305596265,
4.449010623860905,
2.685098345,
1.0624852203575055,
0.8392509135326667,
4.0276475175,
5.571319904170044,
2.691122027863688,
1.3425491725,
1.1235786467470883,
2.5971395095298835,
1.3425491724999998,
3.908162695160485,
4.796666299797226,
4.0276475175,
2.7867358557566475,
0.49159523759634516,
4.0276475175,
6.019164564793936,
-0.7382402983458675,
1.3425491725,
0.6757339861231971,
6.026501835739439
] |
[
5.37019669,
0,
3.2882970936001057e-16,
-4.09944304049846e-16,
6.694898550917133,
-1.5937143426064289,
0,
0,
6.88197588
] |
[
56,
56,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002182421>
|
BaNi2S3
|
Cmcm
|
Ba-Ni-S
| 12
|
# generated using pymatgen
data_BaNi2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37019669
_cell_length_b 6.88197588
_cell_length_c 6.88197588
_cell_angle_alpha 103.38999415
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNi2S3
_chemical_formula_sum 'Ba2 Ni4 S6'
_cell_volume 247.42714259
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.67864699 0.32135301 1
Ba Ba1 1 0.75000000 0.32135301 0.67864699 1
Ni Ni2 1 1.00000000 0.15870072 0.15870072 1
Ni Ni3 1 0.00000000 0.84129928 0.84129928 1
Ni Ni4 1 0.50000000 0.84129928 0.84129928 1
Ni Ni5 1 0.50000000 0.15870072 0.15870072 1
S S6 1 0.75000000 0.83217391 0.58375234 1
S S7 1 0.25000000 0.16782609 0.41624766 1
S S8 1 0.25000000 0.58375234 0.83217391 1
S S9 1 0.75000000 0.41624766 0.16782609 1
S S10 1 0.75000000 0.89906733 0.10093267 1
S S11 1 0.25000000 0.10093267 0.89906733 1
| 0.057652
| null | null | -0.000008
| 1,676.01183
| 50.37756
|
[
-9.716274993594345e-17,
1.5867881254185605,
1.0823466552761118,
-2.914882498078304e-16,
4.760364376255682,
3.247039965828335,
2.590081475496,
1.5867881254185605,
4.491024290276112,
2.8785865245039997,
4.760364376255682,
-0.16163766917166478,
4.060781298072,
3.558600868741182,
4.16140117091805,
4.060781298072,
5.962127883770181,
2.3326787607386206,
1.407886701928,
5.173081620524547,
1.7944710629360205,
1.407886701928,
4.3476471319868155,
4.69960886872065,
4.620384625844,
3.639914239440131,
1.4810125515831298,
4.620384625844,
5.880814513071233,
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0.848283374156,
2.707238262234111,
2.8483740695213173,
0.8482833741560001,
0.4663379886030099,
6.1336745110309066,
4.060781298072,
1.9995053696874265,
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4.060781298072,
1.1740708811496947,
2.5349155581684264,
1.4078867019280001,
0.3850246179040612,
1.9967078603658273,
1.407886701928,
2.7885516329330597,
0.16798545018639674
] |
[
5.468668,
0,
3.348593380899779e-16,
-3.886509997437738e-16,
6.347152501674242,
-2.4879686488955532,
0,
0,
6.81735527
] |
[
40,
40,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-7310
|
ZrPbF6
|
Cmme
|
F-Pb-Zr
| 16
|
# generated using pymatgen
data_ZrPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46866800
_cell_length_b 6.81735527
_cell_length_c 6.81735527
_cell_angle_alpha 111.40427856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPbF6
_chemical_formula_sum 'Zr2 Pb2 F12'
_cell_volume 236.63360413
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.25000000 0.25000000 1
Zr Zr1 1 0.00000000 0.75000000 0.75000000 1
Pb Pb2 1 0.47362200 0.25000000 0.75000000 1
Pb Pb3 1 0.52637800 0.75000000 0.25000000 1
F F4 1 0.74255400 0.56066100 0.81502400 1
F F5 1 0.74255400 0.93933900 0.68497600 1
F F6 1 0.25744600 0.81502400 0.56066100 1
F F7 1 0.25744600 0.68497600 0.93933900 1
F F8 1 0.84488300 0.57347200 0.42652800 1
F F9 1 0.84488300 0.92652800 0.07347200 1
F F10 1 0.15511700 0.42652800 0.57347200 1
F F11 1 0.15511700 0.07347200 0.92652800 1
F F12 1 0.74255400 0.31502400 0.06066100 1
F F13 1 0.74255400 0.18497600 0.43933900 1
F F14 1 0.25744600 0.06066100 0.31502400 1
F F15 1 0.25744600 0.43933900 0.18497600 1
| 0.008524
| 5.0238
| null | 0.000002
| 1,894.036659
| 66.561462
|
[
3.69219922536579,
2.6107791097478685,
6.395076649999998,
0,
0,
0,
2.85768846721459,
3.7909555418715484,
7.840491682580699,
2.8576884672145892,
3.7909555418715493,
4.949661617419298,
4.526709983516989,
1.4306026776241898,
4.949661617419298,
5.361220741668187,
3.7909555418715484,
6.395076649999998,
2.0231777090633916,
1.4306026776241887,
6.395076649999999,
4.526709983516989,
1.4306026776241891,
7.840491682580699
] |
[
5.538298838048686,
0,
3.197538324999999,
1.846099612682894,
5.221558219495736,
3.1975383249999987,
0,
0,
6.395076649999999
] |
[
40,
82,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm002210845>
|
ZrPbF6
|
Fm-3m
|
F-Pb-Zr
| 8
|
# generated using pymatgen
data_ZrPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39507665
_cell_length_b 6.39507665
_cell_length_c 6.39507665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPbF6
_chemical_formula_sum 'Zr1 Pb1 F6'
_cell_volume 184.93634273
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.27398003 0.72601997 0.27398003 1
F F3 1 0.72601997 0.27398003 0.27398003 1
F F4 1 0.72601997 0.27398003 0.72601997 1
F F5 1 0.72601997 0.72601997 0.27398003 1
F F6 1 0.27398003 0.27398003 0.72601997 1
F F7 1 0.27398003 0.72601997 0.72601997 1
| 0
| null | null | -0
| 1,894.036659
| 28.542217
|
[
0,
0,
0,
2.8313619453173073,
2.5319455383700915,
4.431397287469647,
4.544286405181021,
1.4126377400515635,
5.866032955597333,
1.9096694522587234,
4.358812556194738,
5.866032955597334,
3.753054438375891,
0.7050785205454454,
2.996761619341959,
1.118437485453594,
3.651253336688619,
2.996761619341959,
4.194781865698251,
3.7511838593635454,
2.661389052536746,
1.467942024936364,
1.3127072173766376,
6.201405522402547
] |
[
5.095554349214918,
0,
1.6213562574696465,
0.5671695414196966,
5.063891076740183,
1.6213562574696467,
0,
0,
5.62008206
] |
[
40,
82,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003773106>
|
ZrPbF6
|
C2/m
|
F-Pb-Zr
| 8
|
# generated using pymatgen
data_ZrPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34728625
_cell_length_b 5.34728625
_cell_length_c 5.62008206
_cell_angle_alpha 72.34943152
_cell_angle_beta 72.34943152
_cell_angle_gamma 78.87147541
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPbF6
_chemical_formula_sum 'Zr1 Pb1 F6'
_cell_volume 145.01684432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.72103710 0.13923651 0.28504061 1
F F3 1 0.13923651 0.72103710 0.28504061 1
F F4 1 0.86076349 0.27896290 0.71495939 1
F F5 1 0.27896290 0.86076349 0.71495939 1
F F6 1 0.25922896 0.25922896 0.95386517 1
F F7 1 0.74077104 0.74077104 0.04613483 1
| 0.040686
| null | null | -0
| 1,894.036659
| 28.303469
|
[
0,
0,
0,
2.2482532500000003,
1.2980296190939506,
4.745605448064,
-4.813552149466695e-16,
2.596059238187901,
2.739765551936,
2.2482532500000003,
1.2980296190939506,
1.9247508720850002,
-4.813552149466695e-16,
2.596059238187901,
5.5606201279150005
] |
[
4.496506500000001,
0,
1.273756623963849e-15,
-2.248253250000001,
3.894088857281852,
2.753316146285134e-16,
0,
0,
7.485371
] |
[
20,
30,
30,
51,
51
] |
[
1,
1,
1
] |
mp-7429
|
Ca(ZnSb)2
|
P-3m1
|
Ca-Sb-Zn
| 5
|
# generated using pymatgen
data_Ca(ZnSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49650650
_cell_length_b 4.49650650
_cell_length_c 7.48537100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(ZnSb)2
_chemical_formula_sum 'Ca1 Zn2 Sb2'
_cell_volume 131.06731805
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.33333333 0.66666667 0.36601600 1
Zn Zn2 1 0.66666667 0.33333333 0.63398400 1
Sb Sb3 1 0.33333333 0.66666667 0.74286500 1
Sb Sb4 1 0.66666667 0.33333333 0.25713500 1
| 0
| 0
| 43.750396
| -0.000002
| 2,742.749315
| 40.889816
|
[
4.057266687004142,
0,
4.425412342585098,
1.0824160868692707,
2.21484919,
2.8332766344183735,
2.92844979137931,
0,
1.4706792775830777,
2.257761377995227,
2.21484919,
-0.28488012939157487
] |
[
4.13035757729918,
0,
-1.5779488051432904,
-2.7124079711276075e-16,
4.42969838,
2.7124079711276075e-16,
0,
0,
6.1946801
] |
[
20,
20,
30,
51
] |
[
1,
1,
1
] |
alex<agm003173928>
|
Ca2ZnSb
|
Amm2
|
Ca-Sb-Zn
| 4
|
# generated using pymatgen
data_Ca2ZnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42151288
_cell_length_b 4.42969838
_cell_length_c 6.19468010
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.90869944
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZnSb
_chemical_formula_sum 'Ca2 Zn1 Sb1'
_cell_volume 113.33934300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98230398 0.00000000 0.96460796 1
Ca Ca1 1 0.26206353 0.50000000 0.52412706 1
Zn Zn2 1 0.70900636 0.00000000 0.41801271 1
Sb Sb3 1 0.54662613 0.50000000 0.09325226 1
| 0.078464
| null | null | -0
| 2,463.275414
| 35.498043
|
[
-1.3335407759937608e-16,
2.17783736,
2.5308227485271795,
2.17783736,
0,
8.485334391472822,
0,
0,
5.50807857,
2.17783736,
2.17783736,
5.50807857,
0,
0,
0,
2.17783736,
2.17783736,
2.6670815519875216e-16,
-1.3335407759937608e-16,
2.17783736,
7.268212837759494,
2.17783736,
0,
3.7479443022405077
] |
[
4.35567472,
0,
2.6670815519875216e-16,
-2.6670815519875216e-16,
4.35567472,
2.6670815519875216e-16,
0,
0,
11.01615714
] |
[
20,
20,
30,
30,
51,
51,
51,
51
] |
[
1,
1,
1
] |
alex<agm002141937>
|
CaZnSb2
|
P4/nmm
|
Ca-Sb-Zn
| 8
|
# generated using pymatgen
data_CaZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35567472
_cell_length_b 4.35567472
_cell_length_c 11.01615714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZnSb2
_chemical_formula_sum 'Ca2 Zn2 Sb4'
_cell_volume 208.99745702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.22973735 1
Ca Ca1 1 0.50000000 0.00000000 0.77026265 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.50000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.65977752 1
Sb Sb7 1 0.50000000 0.00000000 0.34022248 1
| 0
| null | null | 0.000047
| 2,900.692823
| 44.673321
|
[
0,
0,
4.53501568,
0,
0,
0,
5.103406774953357e-16,
2.430517321780466,
2.2675078399999995,
2.104889745000001,
1.2152586608902327,
6.80252352,
2.104889745000001,
1.2152586608902327,
2.26750784,
5.103406774953357e-16,
2.430517321780466,
6.80252352
] |
[
4.209779490000001,
0,
1.192533472555784e-15,
-2.1048897449999995,
3.645775982670698,
2.5777464887723384e-16,
0,
0,
9.07003136
] |
[
19,
19,
3,
3,
16,
16
] |
[
1,
1,
1
] |
mp-722181
|
KLiS
|
P6_3/mmc
|
K-Li-S
| 6
|
# generated using pymatgen
data_KLiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20977949
_cell_length_b 4.20977949
_cell_length_c 9.07003136
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiS
_chemical_formula_sum 'K2 Li2 S2'
_cell_volume 139.20605205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.50000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Li Li2 1 0.66666667 0.33333333 0.75000000 1
Li Li3 1 0.33333333 0.66666667 0.25000000 1
S S4 1 0.33333333 0.66666667 0.75000000 1
S S5 1 0.66666667 0.33333333 0.25000000 1
| 0.047506
| 2.7753
| null | null | 4,388.042144
| 28.810629
|
[
2.163890215,
0,
4.639349061376333,
-1.3250006127530138e-16,
2.163890215,
2.387346208623668,
2.163890215,
2.163890215,
2.6500012255060276e-16,
0,
0,
0,
2.163890215,
0,
1.3181964386048046,
-1.3250006127530138e-16,
2.163890215,
5.708498831395196
] |
[
4.32778043,
0,
2.6500012255060276e-16,
-2.6500012255060276e-16,
4.32778043,
2.6500012255060276e-16,
0,
0,
7.02669527
] |
[
19,
19,
3,
3,
16,
16
] |
[
1,
1,
1
] |
mp-8430
|
KLiS
|
P4/nmm
|
K-Li-S
| 6
|
# generated using pymatgen
data_KLiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32778043
_cell_length_b 4.32778043
_cell_length_c 7.02669527
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiS
_chemical_formula_sum 'K2 Li2 S2'
_cell_volume 131.60777797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.66024623 1
K K1 1 0.00000000 0.50000000 0.33975377 1
Li Li2 1 0.50000000 0.50000000 0.00000000 1
Li Li3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.50000000 0.00000000 0.18759835 1
S S5 1 0.00000000 0.50000000 0.81240165 1
| 0
| 3.0571
| null | null | 4,388.042144
| 29.124762
|
[
2.3554955444261534,
7.577895796331916e-17,
1.6417285223779345,
0,
0,
0,
0.7647223794973184,
2.4599681421057595,
-1.0521677421745903,
1.2164714491275948,
1.748723497137492,
3.4370224778056992,
2.471627626682611,
3.419965612500262,
1.5588845807755531,
-0.4904337980576976,
0.78872602674299,
0.8259701548555552
] |
[
4.710991088852307,
0,
-1.9439463642033812,
-2.7297972602273934,
4.208691639243252,
-0.8986023091247608,
0,
0,
5.22740340895925
] |
[
56,
6,
7,
7,
7,
7
] |
[
1,
1,
1
] |
alex<agm003741940>
|
BaCN4
|
C2/m
|
Ba-C-N
| 6
|
# generated using pymatgen
data_BaCN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09630891
_cell_length_b 5.09630891
_cell_length_c 5.22740341
_cell_angle_alpha 100.15572436
_cell_angle_beta 112.42303333
_cell_angle_gamma 115.33348653
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCN4
_chemical_formula_sum 'Ba1 C1 N4'
_cell_volume 103.64429633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
C C1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.49898419 0.41550288 0.91448707 1
N N3 1 0.50101581 0.58449712 0.08551293 1
N N4 1 0.00448768 0.18740410 0.19189177 1
N N5 1 0.99551232 0.81259590 0.80810823 1
| 0.090304
| null | null | -0
| 1,703.657886
| 35.425106
|
[
2.0817929000000004,
1.2019236912120514,
4.677773720000001,
0,
0,
2.33888686,
-5.981728371888078e-16,
2.4038473824241033,
2.3388868600000006
] |
[
4.163585800000001,
0,
1.1794478651797393e-15,
-2.0817929000000013,
3.6057710736361543,
2.549461011472686e-16,
0,
0,
4.67777372
] |
[
19,
3,
16
] |
[
1,
1,
1
] |
alex<agm001265953>
|
KLiS
|
P-6m2
|
K-Li-S
| 3
|
# generated using pymatgen
data_KLiS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16358580
_cell_length_b 4.16358580
_cell_length_c 4.67777372
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLiS
_chemical_formula_sum 'K1 Li1 S1'
_cell_volume 70.22712343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
S S2 1 0.66666667 0.33333333 0.50000000 1
| 0.067648
| null | null | -0
| 4,388.042144
| 26.362474
|
[
-2.0575446144997512e-8,
1.8233833855796227,
-0.5075233951410935,
2.0531794654068127,
5.220645306986373,
5.153431873873097,
2.053179465469421,
2.6054348372035587,
2.4126879512761827,
2.0513120748436233e-8,
0.7800228418007642,
2.8317215094112025,
2.039907931940548e-8,
5.543662908099652,
-0.014843657114140568,
2.0531794244322867,
1.5003657844663452,
4.660752135846144,
2.053179424318246,
6.2640058507652325,
1.8141869693208017,
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4.438593855362437,
2.23322052745582,
2.0531794449952447,
0.19863315629593,
2.0421973756734046,
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6.8453955362700665,
2.6037111030585987,
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2.818218249657976,
4.016345349395525,
2.0531794448988347,
4.2258104429080205,
0.6295631293364787
] |
[
4.10635889,
0,
2.514419635394389e-16,
-2.0531794451686336,
7.0440286925659965,
-3.6982225412679974,
0,
0,
8.34413102
] |
[
19,
19,
3,
3,
3,
3,
3,
3,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003425938>
|
KLi3S2
|
C2/m
|
K-Li-S
| 12
|
# generated using pymatgen
data_KLi3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10635889
_cell_length_b 8.21649171
_cell_length_c 8.34413102
_cell_angle_alpha 116.74994090
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.47071737
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLi3S2
_chemical_formula_sum 'K2 Li6 S4'
_cell_volume 241.35657532
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12942759 0.25885519 0.05390384 1
K K1 1 0.87057241 0.74114481 0.94609616 1
Li Li2 1 0.68493926 0.36987851 0.45308265 1
Li Li3 1 0.05536767 0.11073533 0.38844613 1
Li Li4 1 0.39350088 0.78700175 0.34703002 1
Li Li5 1 0.60649912 0.21299825 0.65296998 1
Li Li6 1 0.94463233 0.88926467 0.61155387 1
Li Li7 1 0.31506074 0.63012149 0.54691735 1
S S8 1 0.51409940 0.02819880 0.25724462 1
S S9 1 0.48590060 0.97180120 0.74275538 1
S S10 1 0.20004307 0.40008614 0.65866091 1
S S11 1 0.79995693 0.59991386 0.34133909 1
| 0.052432
| null | null | -0
| 3,491.252087
| 23.293684
|
[
3.448195978090721,
2.4342777742107278,
5.959539938421393,
2.5833455955716897,
6.737602335064326e-17,
4.474528284210697,
0.8648503825190311,
2.4342777742107273,
4.474528284210697,
0,
0,
2.98951663,
0,
0,
0,
0.8648503825190311,
2.4342777742107273,
7.464044914210697,
2.5833455955716897,
6.737602335064326e-17,
7.464044914210696,
3.448195978090721,
2.4342777742107278,
8.949056568421394,
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4.333907271312475,
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2.5528145640680107,
3.6923385260094603,
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1.8085205159965538,
1.2767375532791432,
2.83290744306125,
1.6564613490794329,
1.1693903338219986,
5.9780527627100986,
2.562484684868968,
3.699165214599457,
4.40192278180851,
4.343577392113431,
1.1762170224119952,
4.40192278180851,
5.239930607102009,
3.6991652145994567,
5.94102711413269
] |
[
5.1666911911433795,
0,
2.9700233084213936,
1.7297007650380622,
4.868555548421455,
2.970023308421394,
0,
0,
5.97903326
] |
[
3,
3,
3,
3,
41,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-754424
|
Li4NbNi3O8
|
R-3m
|
Li-Nb-Ni-O
| 16
|
# generated using pymatgen
data_Li4NbNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95950806
_cell_length_b 5.95950806
_cell_length_c 5.97903326
_cell_angle_alpha 60.10796692
_cell_angle_beta 60.10796692
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4NbNi3O8
_chemical_formula_sum 'Li4 Nb1 Ni3 O8'
_cell_volume 150.39853430
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.00000000 0.00000000 0.50000000 1
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.00000000 1.00000000 1
Ni Ni6 1 0.00000000 0.50000000 1.00000000 1
Ni Ni7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.26224155 0.26224155 0.21327535 1
O O9 1 0.75980754 0.24159466 0.23879026 1
O O10 1 0.24159466 0.75980754 0.23879026 1
O O11 1 0.73775845 0.73775845 0.78672465 1
O O12 1 0.75980754 0.75980754 0.23879026 1
O O13 1 0.24019246 0.75840534 0.76120974 1
O O14 1 0.75840534 0.24019246 0.76120974 1
O O15 1 0.24019246 0.24019246 0.76120974 1
| 0.052741
| 0
| null | 0.033246
| 2,971.902026
| 134.52655
|
[
2.715658438885435,
5.207970664209762,
2.2217394784160325,
2.669950964011981,
5.16975547815142,
6.029526155953827,
5.273126435947944,
2.429822553169255,
1.9380324288367445,
2.6035841283001533,
2.7376787144830956,
4.134750357976258,
2.6834248522439794,
2.7700441071080584,
0.35933694674945993,
5.325102919590662,
5.5689786243642505,
0.6444487179350894,
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1.727180993227153,
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1.6557963510605263,
1.2340812115478716,
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4.627131161246601,
0.24637431658866676,
2.0807055933663325,
4.3822864716950685,
1.9695110799577689,
7.571884985425005,
3.3231451587561187,
3.0475814476604928,
2.374043858465298,
3.548369317232231,
1.1524656910051279,
4.5607815784895855,
4.318813605830808,
4.008528074410943,
4.875282785318338
] |
[
5.272001829278729,
0,
0.06893760356392338,
0.06604991216819395,
5.59371324119697,
0.5633076907460847,
0,
0,
7.615408
] |
[
3,
3,
3,
41,
41,
41,
41,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-756616
|
Li3Nb4NiO12
|
P1
|
Li-Nb-Ni-O
| 20
|
# generated using pymatgen
data_Li3Nb4NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27245253
_cell_length_b 5.62239326
_cell_length_c 7.61540800
_cell_angle_alpha 84.24988725
_cell_angle_beta 89.25083322
_cell_angle_gamma 89.25188858
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Nb4NiO12
_chemical_formula_sum 'Li3 Nb4 Ni1 O12'
_cell_volume 224.57888785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50344507 0.93103998 0.21831676 1
Li Li1 1 0.49486081 0.92420817 0.71891067 1
Li Li2 1 0.99477116 0.43438454 0.21335208 1
Nb Nb3 1 0.48771947 0.48942064 0.50232814 1
Nb Nb4 1 0.50279127 0.49520667 0.00600388 1
Nb Nb5 1 0.99759925 0.99557814 0.00195128 1
Nb Nb6 1 0.99798987 0.99180224 0.50007093 1
Ni Ni7 1 0.00889862 0.42101333 0.70460146 1
O O8 1 0.17085151 0.35039290 0.45108819 1
O O9 1 0.39596694 0.55470772 0.76533322 1
O O10 1 0.31700933 0.84643906 0.45690333 1
O O11 1 0.12529431 0.04765617 0.76065931 1
O O12 1 0.19730951 0.72316512 0.08295362 1
O O13 1 0.68601794 0.85156501 0.96066137 1
O O14 1 0.31130954 0.22061932 0.08126291 1
O O15 1 0.87712830 0.04404486 0.26202505 1
O O16 1 0.82682648 0.35209368 0.96075594 1
O O17 1 0.62351262 0.54482261 0.26579766 1
O O18 1 0.67047798 0.20602874 0.57757941 1
O O19 1 0.81022001 0.71661308 0.57984477 1
| 0.074233
| 0.2809
| null | null | 5,507.085166
| 113.534744
|
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[
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[
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13,
13,
26,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] |
mp-7062
|
Mg3Al9FeSi5
|
P-62m
|
Al-Fe-Mg-Si
| 18
|
# generated using pymatgen
data_Mg3Al9FeSi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63447981
_cell_length_b 6.63447981
_cell_length_c 7.86912000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Al9FeSi5
_chemical_formula_sum 'Mg3 Al9 Fe1 Si5'
_cell_volume 299.96497869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 1.00000000 0.58172400 0.50000000 1
Mg Mg1 1 0.58172400 1.00000000 0.50000000 1
Mg Mg2 1 0.41827600 0.41827600 0.50000000 1
Al Al3 1 0.37616300 0.37616300 0.00000000 1
Al Al4 1 0.62383700 1.00000000 0.00000000 1
Al Al5 1 0.00000000 0.24933100 0.22304500 1
Al Al6 1 1.00000000 0.62383700 0.00000000 1
Al Al7 1 0.24933100 0.00000000 0.22304500 1
Al Al8 1 0.00000000 0.24933100 0.77695500 1
Al Al9 1 0.24933100 0.00000000 0.77695500 1
Al Al10 1 0.75066900 0.75066900 0.22304500 1
Al Al11 1 0.75066900 0.75066900 0.77695500 1
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1
Si Si13 1 0.66666667 0.33333333 0.76209900 1
Si Si14 1 0.66666667 0.33333333 0.23790100 1
Si Si15 1 0.00000000 0.00000000 0.50000000 1
Si Si16 1 0.33333333 0.66666667 0.23790100 1
Si Si17 1 0.33333333 0.66666667 0.76209900 1
| 0.015438
| 0
| null | 0.000276
| 972.424001
| 84.708549
|
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[
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[
3,
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52,
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74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-752611
|
LiNbTe2WO12
|
P1
|
Li-Nb-O-Te-W
| 17
|
# generated using pymatgen
data_LiNbTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18819111
_cell_length_b 5.40669107
_cell_length_c 7.50008623
_cell_angle_alpha 92.95914674
_cell_angle_beta 89.98970478
_cell_angle_gamma 89.93294787
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbTe2WO12
_chemical_formula_sum 'Li1 Nb1 Te2 W1 O12'
_cell_volume 210.10384055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50179350 0.07504895 0.71455756 1
Nb Nb1 1 0.50578035 0.49898482 0.49313547 1
Te Te2 1 0.00472807 0.99409106 0.50453025 1
Te Te3 1 0.49601067 0.49321625 0.00095952 1
W W4 1 0.99474939 0.99166414 0.00791982 1
O O5 1 0.30248934 0.18605149 0.94513178 1
O O6 1 0.70031963 0.18161101 0.46153972 1
O O7 1 0.20384774 0.28414078 0.55900682 1
O O8 1 0.79562171 0.28863264 0.05657694 1
O O9 1 0.59890475 0.47839263 0.75857552 1
O O10 1 0.39183962 0.49171444 0.24523744 1
O O11 1 0.19969490 0.69833747 0.95034304 1
O O12 1 0.81435604 0.69345594 0.45382000 1
O O13 1 0.30682136 0.80878764 0.56595619 1
O O14 1 0.69778449 0.79118702 0.05309905 1
O O15 1 0.88339848 0.98979797 0.75501255 1
O O16 1 0.10050096 0.99374776 0.25202931 1
| 0.022453
| 1.5177
| null | null | 4,082.361002
| 87.681458
|
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[
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[
3,
41,
52,
52,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-756613
|
LiNbTe2WO12
|
P1
|
Li-Nb-O-Te-W
| 17
|
# generated using pymatgen
data_LiNbTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19727000
_cell_length_b 5.38150941
_cell_length_c 7.49491591
_cell_angle_alpha 92.97707229
_cell_angle_beta 89.75590656
_cell_angle_gamma 89.97757787
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbTe2WO12
_chemical_formula_sum 'Li1 Nb1 Te2 W1 O12'
_cell_volume 209.34163154
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00096000 0.52303200 0.24143500 1
Nb Nb1 1 0.49618500 0.49473500 0.51389800 1
Te Te2 1 0.50219300 0.48995000 0.00529300 1
Te Te3 1 0.99614600 0.99524000 0.50315800 1
W W4 1 0.00476100 0.98933300 0.99843500 1
O O5 1 0.29773500 0.80479900 0.55360100 1
O O6 1 0.09779500 0.99321900 0.24894100 1
O O7 1 0.30092800 0.19088700 0.94884600 1
O O8 1 0.18719400 0.29694700 0.54932300 1
O O9 1 0.80679500 0.29923400 0.06476500 1
O O10 1 0.38001500 0.49308600 0.24464200 1
O O11 1 0.60734600 0.49280500 0.76178300 1
O O12 1 0.20120400 0.69021100 0.95212800 1
O O13 1 0.81639800 0.68951300 0.44426900 1
O O14 1 0.70760100 0.78754100 0.05791100 1
O O15 1 0.89316100 0.99172200 0.75546900 1
O O16 1 0.70358200 0.19214300 0.44890600 1
| 0.027118
| 1.7579
| null | null | 4,082.361002
| 97.125374
|
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[
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[
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74,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-753044
|
Li4NbTe2WO12
|
P1
|
Li-Nb-O-Te-W
| 20
|
# generated using pymatgen
data_Li4NbTe2WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25002298
_cell_length_b 5.69602401
_cell_length_c 7.79412166
_cell_angle_alpha 83.24948778
_cell_angle_beta 89.97238697
_cell_angle_gamma 89.80351580
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4NbTe2WO12
_chemical_formula_sum 'Li4 Nb1 Te2 W1 O12'
_cell_volume 231.46022410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00283298 0.42919644 0.70465933 1
Li Li1 1 0.49911716 0.90485356 0.21136261 1
Li Li2 1 0.99475039 0.42465886 0.21433391 1
Li Li3 1 0.50436663 0.91402820 0.70460980 1
Nb Nb4 1 0.50097911 0.48838588 0.48983805 1
Te Te5 1 0.99362403 0.99047881 0.48909091 1
Te Te6 1 0.50111628 0.46493925 0.98405675 1
W W7 1 0.99905838 0.99014110 0.99345838 1
O O8 1 0.68930095 0.19728837 0.57316095 1
O O9 1 0.86460183 0.04016772 0.24782311 1
O O10 1 0.68840094 0.87242232 0.93860167 1
O O11 1 0.79980492 0.70558064 0.58374838 1
O O12 1 0.15271757 0.71623056 0.09112323 1
O O13 1 0.64970799 0.53802408 0.27391557 1
O O14 1 0.36940580 0.50503093 0.75069852 1
O O15 1 0.84189321 0.32906185 0.94175919 1
O O16 1 0.18226401 0.32990679 0.44349487 1
O O17 1 0.30706964 0.18065355 0.07401466 1
O O18 1 0.14001556 0.01137990 0.76998063 1
O O19 1 0.31897363 0.82517019 0.44907048 1
| 0.072181
| 0
| null | null | 4,085.619731
| 91.548645
|
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8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-752957
|
Li4CrSb(WO6)2
|
P1
|
Cr-Li-O-Sb-W
| 20
|
# generated using pymatgen
data_Li4CrSb(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15411585
_cell_length_b 5.44264776
_cell_length_c 7.49160925
_cell_angle_alpha 85.80235218
_cell_angle_beta 89.98358254
_cell_angle_gamma 89.98501225
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrSb(WO6)2
_chemical_formula_sum 'Li4 Cr1 Sb1 W2 O12'
_cell_volume 209.59114167
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.99448481 0.42410162 0.73124018 1
Li Li1 1 0.50494556 0.94446531 0.20243974 1
Li Li2 1 0.00191935 0.40922348 0.19817950 1
Li Li3 1 0.49556826 0.06071295 0.79231237 1
Cr Cr4 1 0.99754601 0.99365974 0.99989397 1
Sb Sb5 1 0.50235087 0.49879721 0.49536877 1
W W6 1 0.00405685 0.99288668 0.49994281 1
W W7 1 0.49591523 0.50404152 0.99728330 1
O O8 1 0.69942836 0.19274800 0.57240450 1
O O9 1 0.88098527 0.00985231 0.25947094 1
O O10 1 0.67512732 0.80945624 0.94666914 1
O O11 1 0.81810221 0.68869358 0.56678328 1
O O12 1 0.19537217 0.68297070 0.06135133 1
O O13 1 0.63318907 0.50728664 0.24736497 1
O O14 1 0.37165185 0.49168258 0.74705281 1
O O15 1 0.80017940 0.31232654 0.94519300 1
O O16 1 0.18504392 0.31128558 0.43484439 1
O O17 1 0.30953510 0.19792414 0.05599088 1
O O18 1 0.11811727 0.00795264 0.74209172 1
O O19 1 0.31648211 0.81752856 0.43292139 1
| 0.034117
| 1.3455
| null | null | 3,180.267722
| 126.577408
|
[
2.1381824590920537,
1.5119233162381194,
3.7034406550000005,
6.414547377276161,
4.535769948714358,
11.110321965,
4.2763649181841075,
3.0238466324762387,
7.406881310000001,
0,
0,
0,
2.906799184026793,
4.960705068282979,
9.779038745865842,
1.537233449869477,
1.0869881966694985,
7.40688131,
5.645930652341424,
1.0869881966694979,
5.034723874134159,
2.9067991840267915,
4.960705068282979,
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2.501237287916048,
1.7686418476420869,
7.40688131,
3.3888011030500773,
4.279051417310391,
8.94418693277181,
6.051492548452168,
4.27905141731039,
7.406881309999999,
5.163928733318138,
1.7686418476420862,
8.944186932771808
] |
[
6.414547377276163,
0,
3.7034406549999996,
2.138182459092053,
6.0476932649524775,
3.703440655000001,
0,
0,
7.40688131
] |
[
55,
55,
12,
26,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] |
mp-7331
|
Cs2MgFe(CN)6
|
Fm-3m
|
C-Cs-Fe-Mg-N
| 16
|
# generated using pymatgen
data_Cs2MgFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40688131
_cell_length_b 7.40688131
_cell_length_c 7.40688131
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MgFe(CN)6
_chemical_formula_sum 'Cs2 Mg1 Fe1 C6 N6'
_cell_volume 287.33673864
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.17973600 0.82026400 0.17973600 1
C C5 1 0.17973600 0.17973600 0.82026400 1
C C6 1 0.82026400 0.17973600 0.82026400 1
C C7 1 0.82026400 0.17973600 0.17973600 1
C C8 1 0.82026400 0.82026400 0.17973600 1
C C9 1 0.17973600 0.82026400 0.82026400 1
N N10 1 0.70755100 0.29244900 0.29244900 1
N N11 1 0.70755100 0.29244900 0.70755100 1
N N12 1 0.29244900 0.29244900 0.70755100 1
N N13 1 0.29244900 0.70755100 0.29244900 1
N N14 1 0.70755100 0.70755100 0.29244900 1
N N15 1 0.29244900 0.70755100 0.70755100 1
| 0
| 4.1775
| null | null | 3,511.999554
| 27.338474
|
[
0.9838131699999998,
3.4287004799364875,
5.737291854405914,
2.95143951,
0.4172843116466987,
1.7193453561744783,
2.95143951,
1.241617500234712,
5.115862956628411,
0.9838131699999999,
2.604367291348474,
2.340774253951981,
0.9838131699999999,
0.9616186540515606,
3.962177912753342,
2.95143951,
2.8843661375316256,
3.49445929782705,
2.95143951,
1.7630619641744438,
7.264381775367542,
0.9838131699999999,
2.0829228274087424,
0.19225543521285038
] |
[
3.93525268,
0,
2.409647299199022e-16,
-2.3549864822908746e-16,
3.845984791583186,
-0.9334186594196074,
0,
0,
8.39005587
] |
[
69,
69,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] |
mp-1025408
|
TmCoSi2
|
Cmcm
|
Co-Si-Tm
| 8
|
# generated using pymatgen
data_TmCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93525268
_cell_length_b 3.95763432
_cell_length_c 8.39005587
_cell_angle_alpha 103.64189064
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCoSi2
_chemical_formula_sum 'Tm2 Co2 Si4'
_cell_volume 126.98284086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.89150131 0.78300263 1
Tm Tm1 1 0.75000000 0.10849869 0.21699737 1
Co Co2 1 0.75000000 0.32283474 0.64566947 1
Co Co3 1 0.25000000 0.67716526 0.35433053 1
Si Si4 1 0.25000000 0.25003184 0.50006369 1
Si Si5 1 0.75000000 0.74996816 0.49993631 1
Si Si6 1 0.75000000 0.45841626 0.91683252 1
Si Si7 1 0.25000000 0.54158374 0.08316748 1
| 0.003858
| 0
| null | null | 2,601.713939
| 123.821159
|
[
0.024827533214570083,
3.0329372363118376,
2.4716596685573884,
2.548200015922493,
0.44291064638082867,
5.813357124902764,
5.135902230769901,
2.4012513631661228,
5.512932719047876,
2.587132769233194,
0.5083736388155367,
2.3053946562320378,
2.569486300896483,
2.7930452157283328,
3.9766466246483847,
0.01444776434595536,
0.006859234230022194,
0.03619732457232233,
5.139738657226417,
5.428051573116577,
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4.451586121969854,
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0.04009243592864815,
5.650336342554738,
3.5335077500520384,
1.025583690519998,
0.5711093967838148,
4.174932969579704,
1.6369200325383022,
3.4423055126360986,
1.0386768575034486,
1.658643977781743,
7.0680924779932255,
3.2020197682668874,
2.6558425819942353,
5.895880958844315,
1.9457385103845888,
2.645821526284181,
1.9905153175726302,
4.206685674738027,
3.713060097621706,
0.7854112369366905,
0.8839367131242599,
3.7375912873685517,
4.433877383398641,
1.6434663827690603,
4.405576563762734,
7.329838314077591,
0.6982097877564764,
5.385792622364639,
2.303561884289208,
1.549296392976546,
0.9983338597204183,
4.239565814247444
] |
[
5.152093571743139,
0,
0.0007747835877502916,
0.005601753711431386,
5.439131410146931,
0.41233800218533034,
0,
0,
7.5024884
] |
[
3,
3,
3,
3,
26,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-753494
|
Li4FeSb(WO6)2
|
P1
|
Fe-Li-O-Sb-W
| 20
|
# generated using pymatgen
data_Li4FeSb(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15209363
_cell_length_b 5.45474147
_cell_length_c 7.50248840
_cell_angle_alpha 85.66472848
_cell_angle_beta 89.99138373
_cell_angle_gamma 89.94050869
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4FeSb(WO6)2
_chemical_formula_sum 'Li4 Fe1 Sb1 W2 O12'
_cell_volume 210.24158715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00421264 0.55761426 0.29879831 1
Li Li1 1 0.49450652 0.08143040 0.77033070 1
Li Li2 1 0.99637732 0.44147699 0.71044735 1
Li Li3 1 0.50205012 0.09346596 0.30209525 1
Fe Fe4 1 0.49816831 0.51350942 0.50176968 1
Sb Sb5 1 0.00280288 0.00126109 0.00475511 1
W W6 1 0.99651690 0.99796294 0.50296072 1
W W7 1 0.50429820 0.50715337 0.00074079 1
O O8 1 0.69545332 0.81843695 0.43566892 1
O O9 1 0.87095447 0.00737111 0.75263324 1
O O10 1 0.68563419 0.18855652 0.06568876 1
O O11 1 0.81000996 0.30095247 0.44219779 1
O O12 1 0.20127131 0.30494648 0.92531906 1
O O13 1 0.62096786 0.48828432 0.75895641 1
O O14 1 0.37713088 0.48644192 0.23854014 1
O O15 1 0.81575801 0.68265681 0.06708359 1
O O16 1 0.17082131 0.68716694 0.55320312 1
O O17 1 0.31810934 0.80997796 0.93243825 1
O O18 1 0.13444301 0.99019351 0.25260463 1
O O19 1 0.30051244 0.18354656 0.55496917 1
| 0.031828
| 2.0653
| null | null | 2,987.805634
| 124.347527
|
[
-1.7376839434079726e-16,
2.83785324,
4.087220685,
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2.83785324,
1.7376839434079726e-16,
2.777740145,
0,
4.087220685,
2.777740145,
0,
1.7008752887186774e-16,
0.08285082198287118,
5.398791541936975,
6.1308310275,
2.6948893230171285,
2.560938301936975,
6.1308310275,
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3.1147681780630245,
2.0436103425000005,
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2.0436103425,
1.0288797829758523,
1.0698744742033417,
4.619909791764324,
1.0288797829758523,
1.0698744742033417,
7.641752263235676,
1.7488603620241474,
3.9077277142033418,
4.619909791764325,
1.7488603620241474,
3.9077277142033418,
7.641752263235676,
2.122793795980137,
5.286536170520109,
2.0436103425000005,
3.4326864940198627,
0.38917030947989034,
6.1308310275,
3.806619927975852,
1.7679787657966584,
0.5326891067643245,
3.806619927975852,
1.7679787657966584,
3.5545315782356766,
4.526600507024148,
4.605832005796658,
0.5326891067643247,
4.526600507024148,
4.605832005796658,
3.554531578235677,
4.900533940980138,
3.2270235494798905,
6.130831027500001
] |
[
5.55548029,
0,
3.401750577437355e-16,
-3.4753678868159453e-16,
5.67570648,
3.4753678868159453e-16,
0,
0,
8.17444137
] |
[
21,
21,
21,
21,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-752429
|
ScTlO3
|
Pnma
|
O-Sc-Tl
| 20
|
# generated using pymatgen
data_ScTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55548029
_cell_length_b 5.67570648
_cell_length_c 8.17444137
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTlO3
_chemical_formula_sum 'Sc4 Tl4 O12'
_cell_volume 257.75056278
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.50000000 1
Sc Sc1 1 0.00000000 0.50000000 0.00000000 1
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1
Tl Tl4 1 0.01491335 0.95121049 0.75000000 1
Tl Tl5 1 0.48508665 0.45121049 0.75000000 1
Tl Tl6 1 0.51491335 0.54878951 0.25000000 1
Tl Tl7 1 0.98508665 0.04878951 0.25000000 1
O O8 1 0.11789194 0.43143227 0.25000000 1
O O9 1 0.18520087 0.18850067 0.56516520 1
O O10 1 0.18520087 0.18850067 0.93483480 1
O O11 1 0.31479913 0.68850067 0.56516520 1
O O12 1 0.31479913 0.68850067 0.93483480 1
O O13 1 0.38210806 0.93143227 0.25000000 1
O O14 1 0.61789194 0.06856773 0.75000000 1
O O15 1 0.68520087 0.31149933 0.06516520 1
O O16 1 0.68520087 0.31149933 0.43483480 1
O O17 1 0.81479913 0.81149933 0.06516520 1
O O18 1 0.81479913 0.81149933 0.43483480 1
O O19 1 0.88210806 0.56856773 0.75000000 1
| 0.078408
| 0.928
| null | null | 5,229.049865
| 134.886414
|
[
-1.3057549893188053e-16,
2.0370987932810336,
3.2553947200000004,
1.7641793050000003,
1.0185493966405168,
9.76618416,
0,
0,
0,
0,
0,
6.51078944,
0,
0,
9.76618416,
0,
0,
3.25539472,
-1.3057549893188053e-16,
2.0370987932810336,
5.386413475643385,
-1.3057549893188053e-16,
2.0370987932810336,
1.1243759643566156,
1.7641793050000003,
1.0185493966405168,
7.635165404356615,
1.7641793050000003,
1.0185493966405168,
11.897202915643385
] |
[
3.5283586100000006,
0,
9.995026474903081e-16,
-1.7641793050000012,
3.05564818992155,
2.1604965389902524e-16,
0,
0,
13.02157888
] |
[
21,
21,
81,
81,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002172234>
|
ScTlO3
|
P6_3/mmc
|
O-Sc-Tl
| 10
|
# generated using pymatgen
data_ScTlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52835861
_cell_length_b 3.52835861
_cell_length_c 13.02157888
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTlO3
_chemical_formula_sum 'Sc2 Tl2 O6'
_cell_volume 140.39114475
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.66666667 0.33333333 0.75000000 1
Sc Sc1 1 0.33333333 0.66666667 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.25000000 1
O O5 1 0.00000000 0.00000000 0.75000000 1
O O6 1 0.66666667 0.33333333 0.58634713 1
O O7 1 0.66666667 0.33333333 0.91365287 1
O O8 1 0.33333333 0.66666667 0.41365287 1
O O9 1 0.33333333 0.66666667 0.08634713 1
| 0.06205
| null | null | -0
| 5,229.049865
| 131.753723
|
[
2.232736205,
0,
2.232736205,
-1.3671566233968295e-16,
2.232736205,
2.232736205,
2.232736205,
2.232736205,
2.734313246793659e-16,
0,
0,
0,
2.232736205,
2.232736205,
2.2327362050000006
] |
[
4.46547241,
0,
2.734313246793659e-16,
-2.734313246793659e-16,
4.46547241,
2.734313246793659e-16,
0,
0,
4.46547241
] |
[
21,
21,
21,
81,
8
] |
[
1,
1,
1
] |
alex<agm002363731>
|
Sc3TlO
|
Pm-3m
|
O-Sc-Tl
| 5
|
# generated using pymatgen
data_Sc3TlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46547241
_cell_length_b 4.46547241
_cell_length_c 4.46547241
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3TlO
_chemical_formula_sum 'Sc3 Tl1 O1'
_cell_volume 89.04350183
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.50000000 0.50000000 1
| 0
| null | null | -0.000077
| 5,470.495642
| 98.76461
|
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[
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[
21,
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21,
21,
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21,
81,
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8
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[
1,
1,
1
] |
alex<agm003131374>
|
Sc3TlO
|
Cmmm
|
O-Sc-Tl
| 10
|
# generated using pymatgen
data_Sc3TlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01707153
_cell_length_b 6.01707153
_cell_length_c 6.09433203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.67844452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3TlO
_chemical_formula_sum 'Sc6 Tl2 O2'
_cell_volume 191.70136098
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Sc Sc2 1 0.50000000 0.00000000 0.25299968 1
Sc Sc3 1 0.50000000 0.00000000 0.74700032 1
Sc Sc4 1 1.00000000 0.50000000 0.74700032 1
Sc Sc5 1 1.00000000 0.50000000 0.25299968 1
Tl Tl6 1 0.00000000 0.00000000 0.50000000 1
Tl Tl7 1 0.50000000 0.50000000 1.00000000 1
O O8 1 0.29893697 0.70106303 0.50000000 1
O O9 1 0.70106303 0.29893697 0.50000000 1
| 0.073405
| null | null | -0.000012
| 5,470.495642
| 83.018982
|
[
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1.702797875,
0,
3.14477915,
1.7027978749999997,
2.16542178,
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] |
[
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4.33084356,
2.651876851680964e-16,
0,
0,
6.2895583
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[
21,
21,
21,
81,
8
] |
[
1,
1,
1
] |
alex<agm003131377>
|
Sc3TlO
|
Pmmm
|
O-Sc-Tl
| 5
|
# generated using pymatgen
data_Sc3TlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40559575
_cell_length_b 4.33084356
_cell_length_c 6.28955830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3TlO
_chemical_formula_sum 'Sc3 Tl1 O1'
_cell_volume 92.76533969
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.24000744 1
Sc Sc1 1 0.00000000 0.50000000 0.75999256 1
Sc Sc2 1 0.50000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.50000000 0.00000000 1
| 0.057896
| null | null | 0.000333
| 5,470.495642
| 86.73243
|
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[
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[
21,
21,
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21,
21,
21,
81,
81,
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8
] |
[
1,
1,
1
] |
alex<agm003131381>
|
Sc3TlO
|
C2/m
|
O-Sc-Tl
| 10
|
# generated using pymatgen
data_Sc3TlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28323582
_cell_length_b 6.02983081
_cell_length_c 8.53532747
_cell_angle_alpha 70.43871396
_cell_angle_beta 75.46850115
_cell_angle_gamma 69.19610685
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3TlO
_chemical_formula_sum 'Sc6 Tl2 O2'
_cell_volume 191.98478628
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.24841026 0.37208536 0.13109412 1
Sc Sc2 1 0.24822643 0.88136325 0.62218389 1
Sc Sc3 1 0.75177357 0.11863675 0.37781611 1
Sc Sc4 1 0.75158974 0.62791464 0.86890588 1
Sc Sc5 1 1.00000000 0.50000000 0.50000000 1
Tl Tl6 1 0.51617859 0.73278235 0.23486046 1
Tl Tl7 1 0.48382141 0.26721765 0.76513954 1
O O8 1 0.79776147 0.80699198 0.59748508 1
O O9 1 0.20223853 0.19300802 0.40251492 1
| 0.068173
| null | null | -0.000023
| 5,470.495642
| 81.047028
|
[
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3.7711217078875725,
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1.7790795123195347,
1.7173927949384167,
1.9853499509718742,
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[
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0,
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6.034862978281038
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[
21,
21,
21,
81,
8
] |
[
1,
1,
1
] |
alex<agm003131378>
|
Sc3TlO
|
I4mm
|
O-Sc-Tl
| 5
|
# generated using pymatgen
data_Sc3TlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28193226
_cell_length_b 4.28193226
_cell_length_c 6.03486298
_cell_angle_alpha 110.77912337
_cell_angle_beta 110.77912337
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3TlO
_chemical_formula_sum 'Sc3 Tl1 O1'
_cell_volume 95.71490345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.45189468 0.95189468 0.90378935 1
Sc Sc1 1 0.95189468 0.45189468 0.90378935 1
Sc Sc2 1 0.70010001 0.70010001 0.40020003 1
Tl Tl3 1 0.19698484 0.19698484 0.39396969 1
O O4 1 0.50113579 0.50113579 0.00227158 1
| 0.079504
| null | null | -0.000016
| 5,470.495642
| 80.396751
|
[
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[
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[
21,
21,
21,
21,
21,
21,
81,
81,
8,
8
] |
[
1,
1,
1
] |
alex<agm003131389>
|
Sc3TlO
|
Imma
|
O-Sc-Tl
| 10
|
# generated using pymatgen
data_Sc3TlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41876786
_cell_length_b 4.43019138
_cell_length_c 9.91577455
_cell_angle_alpha 102.90828652
_cell_angle_beta 102.87442920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3TlO
_chemical_formula_sum 'Sc6 Tl2 O2'
_cell_volume 184.19595466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.18795470 0.93795470 0.37590940 1
Sc Sc1 1 0.81204530 0.06204530 0.62409060 1
Sc Sc2 1 0.94560404 0.69560404 0.89120808 1
Sc Sc3 1 0.05439596 0.30439596 0.10879192 1
Sc Sc4 1 0.56895154 0.81895154 0.13790308 1
Sc Sc5 1 0.43104846 0.18104846 0.86209692 1
Tl Tl6 1 0.68042367 0.43042367 0.36084734 1
Tl Tl7 1 0.31957633 0.56957633 0.63915266 1
O O8 1 0.93429559 0.18429559 0.86859118 1
O O9 1 0.06570441 0.81570441 0.13140882 1
| 0.063895
| null | null | 0.000345
| 5,470.495642
| 85.829727
|
[
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[
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[
21,
21,
21,
21,
21,
21,
81,
81,
8,
8
] |
[
1,
1,
1
] |
alex<agm003131383>
|
Sc3TlO
|
Cmmm
|
O-Sc-Tl
| 10
|
# generated using pymatgen
data_Sc3TlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35110822
_cell_length_b 6.27881514
_cell_length_c 7.37383482
_cell_angle_alpha 115.19812286
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3TlO
_chemical_formula_sum 'Sc6 Tl2 O2'
_cell_volume 182.28177896
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.25925987 1.00000000 1
Sc Sc2 1 0.00000000 0.50000000 0.50000000 1
Sc Sc3 1 0.50000000 0.37412357 0.74824714 1
Sc Sc4 1 0.50000000 0.62587643 0.25175286 1
Sc Sc5 1 1.00000000 0.74074013 1.00000000 1
Tl Tl6 1 0.50000000 0.86768662 0.73537324 1
Tl Tl7 1 0.50000000 0.13231338 0.26462676 1
O O8 1 1.00000000 0.62866310 0.25732620 1
O O9 1 1.00000000 0.37133690 0.74267380 1
| 0.031628
| null | null | -0.000015
| 5,470.495642
| 91.055359
|
[
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2.315364613632905,
6.661298384494559,
1.496081620143539,
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1.4941344514542947
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[
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3.2651243411504156,
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0,
0,
5.37008586
] |
[
69,
27,
14,
14
] |
[
1,
1,
1
] |
alex<agm001979455>
|
TmCoSi2
|
R-3m
|
Co-Si-Tm
| 4
|
# generated using pymatgen
data_TmCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86749950
_cell_length_b 3.86749950
_cell_length_c 5.37008586
_cell_angle_alpha 68.89387025
_cell_angle_beta 68.89387025
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCoSi2
_chemical_formula_sum 'Tm1 Co1 Si2'
_cell_volume 63.26351295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.29088011 0.29088011 0.12735968 1
Si Si3 1 0.70911989 0.70911989 0.87264032 1
| 0.030939
| null | null | 0.000063
| 2,601.713939
| 131.933441
|
[
3.480151156152338,
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0.7987126651956252,
1.8741978239781016,
5.3610891844915285,
2.162359545994794,
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[
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[
21,
21,
21,
21,
21,
21,
81,
81,
8,
8
] |
[
1,
1,
1
] |
alex<agm003131379>
|
Sc3TlO
|
Cm
|
O-Sc-Tl
| 10
|
# generated using pymatgen
data_Sc3TlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42545257
_cell_length_b 6.11712021
_cell_length_c 9.91564955
_cell_angle_alpha 83.12405577
_cell_angle_beta 80.05343754
_cell_angle_gamma 73.74045263
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3TlO
_chemical_formula_sum 'Sc6 Tl2 O2'
_cell_volume 195.90311246
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.85771026 0.36404215 0.92053733 1
Sc Sc1 1 0.61124311 0.52266138 0.25485240 1
Sc Sc2 1 0.08395801 0.32006332 0.51202066 1
Sc Sc3 1 0.33422658 0.64249129 0.68905556 1
Sc Sc4 1 0.86816007 0.83063617 0.43304368 1
Sc Sc5 1 0.09200768 0.81078940 0.00519525 1
Tl Tl6 1 0.34644433 0.09113516 0.21597618 1
Tl Tl7 1 0.59933795 0.06567264 0.73565145 1
O O8 1 0.47654157 0.57286784 0.47404901 1
O O9 1 0.66620196 0.61677289 0.05082319 1
| 0.088868
| null | null | 0.000597
| 5,470.495642
| 77.859421
|
[
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2.2056426,
1.9621256144806205,
-1.350566575076523e-16,
2.2056426,
6.82365872551938,
0,
0,
0,
0,
0,
4.39289217,
2.2056426,
2.2056426,
2.2717928836419965,
2.2056426,
2.2056426,
6.513991456358004
] |
[
4.4112852,
0,
2.701133150153046e-16,
-2.701133150153046e-16,
4.4112852,
2.701133150153046e-16,
0,
0,
8.78578434
] |
[
21,
21,
21,
21,
21,
81,
81,
8,
8
] |
[
1,
1,
1
] |
alex<agm003317376>
|
Sc5Tl2O2
|
P4/mmm
|
O-Sc-Tl
| 9
|
# generated using pymatgen
data_Sc5Tl2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41128520
_cell_length_b 4.41128520
_cell_length_c 8.78578434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5Tl2O2
_chemical_formula_sum 'Sc5 Tl2 O2'
_cell_volume 170.96641788
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.00000000 0.22332959 1
Sc Sc1 1 0.50000000 0.00000000 0.77667041 1
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.50000000 0.22332959 1
Sc Sc4 1 0.00000000 0.50000000 0.77667041 1
Tl Tl5 1 0.00000000 0.00000000 0.00000000 1
Tl Tl6 1 0.00000000 0.00000000 0.50000000 1
O O7 1 0.50000000 0.50000000 0.25857599 1
O O8 1 0.50000000 0.50000000 0.74142401 1
| 0.024957
| null | null | -0.000001
| 5,536.050217
| 88.965347
|
[
2.2250230139502127,
2.377441103456637,
1.3545741972594114,
1.0623720876441038,
1.1351465473157993,
4.130252238140374,
0,
0,
0,
2.581999126034405,
0.8781469126931093,
2.7424132183423118,
0.7053959755599113,
2.634440738079328,
2.7424132170574724
] |
[
3.5203007012716516,
0,
-0.9054820503728488,
-0.23290559967733512,
3.512587650772437,
-0.9054820529425279,
0,
0,
7.295790538715161
] |
[
21,
21,
81,
8,
8
] |
[
1,
1,
1
] |
alex<agm002938209>
|
Sc2TlO2
|
I4/mmm
|
O-Sc-Tl
| 5
|
# generated using pymatgen
data_Sc2TlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63488855
_cell_length_b 3.63488855
_cell_length_c 7.29579054
_cell_angle_alpha 104.42477090
_cell_angle_beta 104.42477090
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TlO2
_chemical_formula_sum 'Sc2 Tl1 O2'
_cell_volume 90.21511151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.67683467 0.67683467 0.35366935 1
Sc Sc1 1 0.32316533 0.32316533 0.64633065 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.75000000 0.25000000 0.50000000 1
| 0.092708
| null | null | -0.000003
| 5,360.486143
| 110.6437
|
[
2.300575,
2.300575,
2.3005750000000003,
0,
0,
0,
2.300575,
0,
1.4086959049742108e-16,
-1.4086959049742108e-16,
2.300575,
1.4086959049742108e-16,
0,
0,
2.300575
] |
[
4.60115,
0,
2.8173918099484217e-16,
-2.8173918099484217e-16,
4.60115,
2.8173918099484217e-16,
0,
0,
4.60115
] |
[
19,
80,
9,
9,
9
] |
[
1,
1,
1
] |
mp-7483
|
KHgF3
|
Pm-3m
|
F-Hg-K
| 5
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60115000
_cell_length_b 4.60115000
_cell_length_c 4.60115000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K1 Hg1 F3'
_cell_volume 97.40902025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.50000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.50000000 0.00000000 1
F F4 1 0.00000000 0.00000000 0.50000000 1
| 0.059231
| 0.6082
| 50.74616
| -0
| 3,332.944173
| 36.441875
|
[
2.175500595555113,
1.7900567027410175,
2.5284352211722476,
1.4979117696577386e-9,
4.8302683040197,
3.9825302654413473,
2.1755006182829133,
4.926994099108228,
0.211965290454127,
-2.1229888063865672e-8,
1.6933309076524903,
6.299000196159468,
2.1822439063838544e-10,
0.7037012234881241,
1.3013303538909056,
2.175500596834801,
5.916623783272595,
5.209635132722689,
1.3247446217418896e-9,
4.271861234950952,
6.630520928521899,
2.1755005957282805,
2.3484637718097665,
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6.761162646207194e-10,
2.1802503170299854,
4.157452114044199,
2.1755005963769096,
4.440074689730732,
2.3535133725693966
] |
[
4.35100119,
0,
2.664219840209912e-16,
-2.1755005929469746,
6.6203250067607184,
-0.5231868533864057,
0,
0,
7.03415234
] |
[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063012>
|
KHgF3
|
C2/m
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35100119
_cell_length_b 6.98822084
_cell_length_c 7.03415234
_cell_angle_alpha 94.29357821
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.13817389
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K2 Hg2 F6'
_cell_volume 202.61905342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63519402 0.27038804 0.37956225 1
K K1 1 0.36480598 0.72961196 0.62043775 1
Hg Hg2 1 0.87211120 0.74422239 0.08548758 1
Hg Hg3 1 0.12788880 0.25577761 0.91451242 1
F F4 1 0.05314703 0.10629406 0.19290768 1
F F5 1 0.94685297 0.89370594 0.80709232 1
F F6 1 0.32263229 0.64526458 0.99061188 1
F F7 1 0.67736771 0.35473542 0.00938812 1
F F8 1 0.16466339 0.32932678 0.61553281 1
F F9 1 0.83533661 0.67067322 0.38446719 1
| 0.029853
| null | null | 0
| 3,332.944173
| 36.807762
|
[
0,
0,
2.7638822166107726,
1.9174528249999998,
2.99962823,
4.721361263389228,
1.917452825,
0,
6.728636640942731,
-1.8367425552507702e-16,
2.99962823,
0.7566068390572694,
1.9174528249999998,
4.598179727617924,
1.1129988176255525,
-2.694654623086541e-16,
4.4007049623820755,
6.372244662374449,
1.917452825,
1.4010767323820759,
1.1129988176255523,
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6.372244662374449,
1.917452825,
0,
4.520159490547959,
-1.8367425552507702e-16,
2.99962823,
2.965083989452042
] |
[
3.83490565,
0,
2.3482024646523e-16,
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5.99925646,
3.6734851105015404e-16,
0,
0,
7.48524348
] |
[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063010>
|
KHgF3
|
Pmmn
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83490565
_cell_length_b 5.99925646
_cell_length_c 7.48524348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K2 Hg2 F6'
_cell_volume 172.20987167
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.36924413 1
K K1 1 0.50000000 0.50000000 0.63075587 1
Hg Hg2 1 0.50000000 0.00000000 0.89892021 1
Hg Hg3 1 0.00000000 0.50000000 0.10107979 1
F F4 1 0.50000000 0.76645827 0.14869240 1
F F5 1 0.00000000 0.73354173 0.85130760 1
F F6 1 0.50000000 0.23354173 0.14869240 1
F F7 1 0.00000000 0.26645827 0.85130760 1
F F8 1 0.50000000 0.00000000 0.60387608 1
F F9 1 0.00000000 0.50000000 0.39612392 1
| 0.026304
| null | null | -0
| 3,332.944173
| 34.476795
|
[
3.040093004482213,
3.5782287795993164,
2.2295903325000004,
6.177439094482213,
6.149301205400683,
6.688770997500001,
3.2345991755177868,
2.9067912104006832,
6.6887709975,
0.09725308551778679,
0.3357187845993165,
2.2295903325,
3.13734609,
0,
1.9210704234679818e-16,
-1.985464743290025e-16,
3.242509995,
4.459180665,
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5.140976640101735,
3.9736578503221227,
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0.48552281467787767,
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4.586553344898264,
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6.6887709975,
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3.5249099828447346,
6.6887709975,
3.7789612250382785,
6.202620002155265,
2.2295903325000004
] |
[
6.27469218,
0,
3.8421408469359636e-16,
-3.97092948658005e-16,
6.48501999,
3.97092948658005e-16,
0,
0,
8.91836133
] |
[
19,
19,
19,
19,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063028>
|
KHgF3
|
Pnma
|
F-Hg-K
| 20
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27469218
_cell_length_b 6.48501999
_cell_length_c 8.91836133
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K4 Hg4 F12'
_cell_volume 362.90153768
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.48450074 0.55176835 0.25000000 1
K K1 1 0.98450074 0.94823165 0.75000000 1
K K2 1 0.51549926 0.44823165 0.75000000 1
K K3 1 0.01549926 0.05176835 0.25000000 1
Hg Hg4 1 0.50000000 0.00000000 0.00000000 1
Hg Hg5 1 0.00000000 0.50000000 0.50000000 1
Hg Hg6 1 0.00000000 0.50000000 0.00000000 1
Hg Hg7 1 0.50000000 0.00000000 0.50000000 1
F F8 1 0.79754293 0.20725354 0.94555919 1
F F9 1 0.29754293 0.29274646 0.44555919 1
F F10 1 0.29754293 0.29274646 0.05444081 1
F F11 1 0.20245707 0.79274646 0.44555919 1
F F12 1 0.20245707 0.79274646 0.05444081 1
F F13 1 0.70245707 0.70725354 0.55444081 1
F F14 1 0.70245707 0.70725354 0.94555919 1
F F15 1 0.79754293 0.20725354 0.55444081 1
F F16 1 0.89774556 0.45645349 0.25000000 1
F F17 1 0.39774556 0.04354651 0.75000000 1
F F18 1 0.10225444 0.54354651 0.75000000 1
F F19 1 0.60225444 0.95645349 0.25000000 1
| 0.012652
| null | null | 0
| 3,332.944173
| 32.716022
|
[
1.751465648818691,
3.277146668520656,
1.7932440225000001,
1.7450272104113675,
3.5984928842472033,
5.3797320675,
0,
0,
0,
0,
0,
3.586488045,
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2.1162172071079537,
3.690050326111246,
3.5110979172620618,
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0.2703796437085136,
1.7932440225000001,
3.5110979172620618,
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0.1035622811112461
] |
[
3.56951834,
0,
2.1856996047893868e-16,
-0.07302548076994185,
6.875639552767859,
4.210352436390345e-16,
0,
0,
7.17297609
] |
[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063007>
|
KHgF3
|
Pmma
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56951834
_cell_length_b 6.87602734
_cell_length_c 7.17297609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.60850987
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K2 Hg2 F6'
_cell_volume 176.04435458
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50042379 0.47663154 0.25000000 1
K K1 1 0.49957621 0.52336846 0.75000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.00220508 0.30778478 0.51443784 1
F F5 1 0.99779492 0.69221522 0.48556216 1
F F6 1 0.00220508 0.30778478 0.98556216 1
F F7 1 0.49980964 0.96067571 0.75000000 1
F F8 1 0.50019036 0.03932429 0.25000000 1
F F9 1 0.99779492 0.69221522 0.01443784 1
| 0.021012
| null | null | -0
| 3,332.944173
| 31.307896
|
[
4.495489790049476,
1.3869321323937813,
4.867470284748211,
2.7447055304139427,
3.8209423894663157,
8.051524239748211,
4.497530692146036,
5.21305784088023,
4.741161806029955,
6.372804467089434,
2.60597728374662,
7.925215761029954,
2.2863006441920724,
1.580912770663035,
3.210293394499218,
4.941123165459294,
3.6438389960157274,
6.388730196593091,
4.9608397019202455,
0.7419823412315476,
7.670252260876358,
2.2812501133117142,
4.467254891246176,
4.486198305876359,
2.225980464905641,
1.664772294921147,
6.394347349499218,
5.026153748937769,
3.525626080168202,
9.57278415159309
] |
[
5.50264709902282,
0,
3.159365378496869,
1.7501179886139822,
5.216915958908482,
3.159365378496869,
0,
0,
6.36810791
] |
[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm002209666>
|
KHgF3
|
Ima2
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34513315
_cell_length_b 6.34513315
_cell_length_c 6.36810791
_cell_angle_alpha 60.13755111
_cell_angle_beta 60.13755111
_cell_angle_gamma 60.84842014
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K2 Hg2 F6'
_cell_volume 182.80830228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73414712 0.26758598 0.73091216 1
K K1 1 0.26758598 0.73414712 0.23091216 1
Hg Hg2 1 0.00073954 0.50047551 0.99906526 1
Hg Hg3 1 0.50047551 0.00073954 0.49906526 1
F F4 1 0.69696411 0.68088957 0.80454071 1
F F5 1 0.30153389 0.32419343 0.67857004 1
F F6 1 0.85777376 0.14369813 0.29091385 1
F F7 1 0.14369813 0.85777376 0.79091385 1
F F8 1 0.68088957 0.69696411 0.30454071 1
F F9 1 0.32419343 0.30153389 0.17857004 1
| 0.018934
| null | null | 0
| 3,332.944173
| 36.69347
|
[
3.29788217,
0,
2.0193704217278136e-16,
-2.0223391768205196e-16,
3.302730515,
4.38616259,
-2.0223391768205196e-16,
3.302730515,
2.0223391768205196e-16,
3.29788217,
0,
4.38616259,
3.3216616153444285,
3.5852638519432705,
2.1930812950000003,
0.02377944534442801,
6.322927693056729,
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3.2741027246555716,
3.0201971780567294,
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6.571984894655571,
0.2825333369432707,
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0.7173675938312198,
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5.620231152405145,
3.6687949961687805,
0.9863468909415195,
5.620231152405145,
0.71736759383122,
4.284229060941519,
4.287960392594855,
5.10353018383122,
4.284229060941519,
4.287960392594855,
8.054957586168781,
5.60941744905848,
0.9852298775948553,
5.103530183831219,
5.507001388480913,
2.135101465853953,
2.1930812950000003,
2.209119218480913,
1.1676290491460468,
6.5792438849999995,
1.0887629515190866,
4.470359564146047,
6.5792438849999995,
4.386645121519087,
5.437831980853953,
2.1930812950000003
] |
[
6.59576434,
0,
4.038740843455627e-16,
-4.044678353641039e-16,
6.60546103,
4.044678353641039e-16,
0,
0,
8.77232518
] |
[
19,
19,
19,
19,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063029>
|
KHgF3
|
Pnma
|
F-Hg-K
| 20
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59576434
_cell_length_b 6.60546103
_cell_length_c 8.77232518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K4 Hg4 F12'
_cell_volume 382.19322731
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.50000000 0.50000000 1
K K2 1 0.00000000 0.50000000 0.00000000 1
K K3 1 0.50000000 0.00000000 0.50000000 1
Hg Hg4 1 0.50360526 0.54277269 0.25000000 1
Hg Hg5 1 0.00360526 0.95722731 0.75000000 1
Hg Hg6 1 0.49639474 0.45722731 0.75000000 1
Hg Hg7 1 0.99639474 0.04277269 0.25000000 1
F F8 1 0.85045753 0.14915384 0.91822378 1
F F9 1 0.35045753 0.35084616 0.41822378 1
F F10 1 0.35045753 0.35084616 0.08177622 1
F F11 1 0.14954247 0.85084616 0.41822378 1
F F12 1 0.14954247 0.85084616 0.08177622 1
F F13 1 0.64954247 0.64915384 0.58177622 1
F F14 1 0.64954247 0.64915384 0.91822378 1
F F15 1 0.85045753 0.14915384 0.58177622 1
F F16 1 0.83492998 0.32323277 0.25000000 1
F F17 1 0.33492998 0.17676723 0.75000000 1
F F18 1 0.16507002 0.67676723 0.75000000 1
F F19 1 0.66507002 0.82323277 0.25000000 1
| 0.079044
| null | null | -0
| 3,332.944173
| 33.312527
|
[
2.940865695,
1.039001682043747,
8.46606519066792,
2.9408656949999994,
4.386291857043747,
6.074433164332082,
0.9802885649999996,
5.655578667956253,
1.227600379332081,
0.9802885649999998,
2.308288492956253,
3.6192324056679195,
0.9802885649999997,
3.406460223423475,
8.585223993067212,
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3.2881201265765245,
1.1084415769327904,
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0.059170048423474994,
5.95527436193279,
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7.931676090971254,
2.940865695,
1.0306410214820425,
1.7619894790287471,
0.9802885649999998,
2.3166491535179574,
6.608822264028747
] |
[
3.92115426,
0,
2.401014506736004e-16,
-4.099248198631134e-16,
6.69458035,
4.099248198631134e-16,
0,
0,
9.69366557
] |
[
69,
69,
69,
69,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] |
alex<agm003619946>
|
TmCoSi2
|
Pnma
|
Co-Si-Tm
| 16
|
# generated using pymatgen
data_TmCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92115426
_cell_length_b 6.69458035
_cell_length_c 9.69366557
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCoSi2
_chemical_formula_sum 'Tm4 Co4 Si8'
_cell_volume 254.46339649
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.15520042 0.87336056 1
Tm Tm1 1 0.75000000 0.65520042 0.62663944 1
Tm Tm2 1 0.25000000 0.84479958 0.12663944 1
Tm Tm3 1 0.25000000 0.34479958 0.37336056 1
Co Co4 1 0.25000000 0.50883850 0.88565300 1
Co Co5 1 0.75000000 0.49116150 0.11434700 1
Co Co6 1 0.25000000 0.00883850 0.61434700 1
Co Co7 1 0.75000000 0.99116150 0.38565300 1
Si Si8 1 0.75000000 0.18763736 0.57348843 1
Si Si9 1 0.25000000 0.81236264 0.42651157 1
Si Si10 1 0.75000000 0.68763736 0.92651157 1
Si Si11 1 0.25000000 0.31236264 0.07348843 1
Si Si12 1 0.75000000 0.65395155 0.31823290 1
Si Si13 1 0.25000000 0.84604845 0.81823290 1
Si Si14 1 0.75000000 0.15395155 0.18176710 1
Si Si15 1 0.25000000 0.34604845 0.68176710 1
| 0.01019
| null | null | -0.000126
| 2,601.713939
| 122.016785
|
[
4.632694455,
0.22311390859279134,
0.17684968602796236,
1.5442314849999996,
7.217394368591429,
5.720817389089544,
4.632694455,
4.823462393129767,
3.823283878503317,
1.5442314849999998,
2.6170458840544533,
2.074383196614189,
1.5442314849999998,
3.2900033992352076,
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3.111117340039025,
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3.5778382274174656,
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2.680914388649892,
4.26006659187584,
3.0884629699999997,
4.759593888534328,
1.6376004832416655,
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4.759593888534328,
1.6376004832416653,
3.08846297,
2.680914388649892,
4.260066591875841
] |
[
6.17692594,
0,
3.782276290495628e-16,
-4.555997322841521e-16,
7.44050827718422,
-1.7446463348824939,
0,
0,
7.64231341
] |
[
19,
19,
19,
19,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063018>
|
KHgF3
|
Cmcm
|
F-Hg-K
| 20
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17692594
_cell_length_b 7.64231341
_cell_length_c 7.64231341
_cell_angle_alpha 103.19628384
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K4 Hg4 F12'
_cell_volume 351.23666326
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.02998638 0.02998638 1
K K1 1 0.25000000 0.97001362 0.97001362 1
K K2 1 0.75000000 0.64827055 0.64827055 1
K K3 1 0.25000000 0.35172945 0.35172945 1
Hg Hg4 1 0.25000000 0.44217455 0.87202025 1
Hg Hg5 1 0.25000000 0.87202025 0.44217455 1
Hg Hg6 1 0.75000000 0.55782545 0.12797975 1
Hg Hg7 1 0.75000000 0.12797975 0.55782545 1
F F8 1 0.00366758 0.31311769 0.04190802 1
F F9 1 0.49633242 0.04190802 0.31311769 1
F F10 1 0.99633242 0.68688231 0.95809198 1
F F11 1 0.50366758 0.95809198 0.68688231 1
F F12 1 0.50366758 0.68688231 0.95809198 1
F F13 1 0.99633242 0.95809198 0.68688231 1
F F14 1 0.49633242 0.31311769 0.04190802 1
F F15 1 0.00366758 0.04190802 0.31311769 1
F F16 1 0.00000000 0.36031334 0.63968666 1
F F17 1 0.50000000 0.63968666 0.36031334 1
F F18 1 0.00000000 0.63968666 0.36031334 1
F F19 1 0.50000000 0.36031334 0.63968666 1
| 0.037125
| null | null | 0
| 3,332.944173
| 43.107639
|
[
4.5505917969160254,
4.295070313627338,
4.915621092086336,
2.403670073544356,
2.274984342375244,
2.6272242630212572,
2.6916227629688003,
0.013310468363165635,
2.3060099207313502,
2.235823819519537,
2.699171604111441,
0.36992273797061276,
0.12564753568409204,
2.0804540067939303,
2.9030816878076333
] |
[
4.5520695035139624,
0,
0.281952819218144,
0.26907185866676087,
4.54497811697892,
0.2955704762854217,
0,
0,
4.56283194
] |
[
19,
80,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm002147702>
|
KHgF3
|
R3
|
F-Hg-K
| 5
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56079315
_cell_length_b 4.56251988
_cell_length_c 4.56283194
_cell_angle_alpha 86.28564719
_cell_angle_beta 86.45565719
_cell_angle_gamma 86.39563802
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K1 Hg1 F3'
_cell_volume 94.40068675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94381577 0.94501452 0.95778044 1
Hg Hg1 1 0.49845162 0.50054902 0.51256258 1
F F2 1 0.59112339 0.00292861 0.46867284 1
F F3 1 0.45606233 0.59388000 0.01442115 1
F F4 1 0.00054491 0.45774786 0.60655999 1
| 0.045921
| null | null | 0
| 3,332.944173
| 39.175774
|
[
3.4078890508139588,
3.335957896373382,
3.482990770583096,
0.8372884420467682,
0.8196155884596501,
0.8557402757194387,
0.7518662065888904,
3.100289731081806,
0.768435538603276,
3.1156216576521447,
0.6855661132455145,
0.768435538603276,
0.7003485426115139,
0.685566113245514,
3.131629513445282
] |
[
4.602111234723302,
0,
0.10032609371087961,
0.09816282005565038,
4.601064211410786,
0.10032609371087961,
0,
0,
4.60320466
] |
[
19,
80,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063020>
|
KHgF3
|
R3m
|
F-Hg-K
| 5
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60320466
_cell_length_b 4.60320466
_cell_length_c 4.60320466
_cell_angle_alpha 88.75114896
_cell_angle_beta 88.75114896
_cell_angle_gamma 88.75114896
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K1 Hg1 F3'
_cell_volume 97.47106036
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.27495950 0.27495950 0.27495950 1
Hg Hg1 1 0.82186391 0.82186391 0.82186391 1
F F2 1 0.32617986 0.85099836 0.85099836 1
F F3 1 0.85099836 0.32617986 0.85099836 1
F F4 1 0.85099836 0.85099836 0.32617986 1
| 0.053522
| null | null | -0.000001
| 3,332.944173
| 34.551044
|
[
2.3818060139878123,
4.210477959904207,
8.250818059999999,
5.95451503496953,
4.210477959904209,
10.313522575,
4.763612027975624,
0.8420955919808415,
8.250818059999999,
5.95451503496953,
4.210477959904208,
6.188113545000001,
4.7636120279756256,
0.8420955919808407,
4.125409030000002,
1.1909030069939033,
0.8420955919808415,
2.062704514999999,
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4.210477959904207,
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0.1844653509528344,
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4.125409029999998,
1.321339707546612,
3.1839170169705318,
5.962190552471067,
6.084951735522238,
1.4997258330088485,
5.962190552471068,
3.4422723204290135,
0.18446535095283365,
2.2886275075289344,
1.3213397075466118,
3.183917016970531,
2.288627507528934,
3.442272320429013,
5.237038902837883,
10.539445567528933,
7.40629144306885,
5.237038902837883,
8.25081806,
3.4422723204290135,
5.237038902837884,
5.962190552471067,
6.084951735522235,
1.4997258330088479,
10.539445567528931
] |
[
7.145418041963438,
0,
4.125409030000001,
2.3818060139878128,
6.736764735846732,
4.12540903,
0,
0,
8.250818059999999
] |
[
19,
19,
19,
19,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063025>
|
KHgF3
|
Fd-3m
|
F-Hg-K
| 20
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25081806
_cell_length_b 8.25081806
_cell_length_c 8.25081806
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K4 Hg4 F12'
_cell_volume 397.16963127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.37500000 0.37500000 0.37500000 1
K K1 1 0.37500000 0.87500000 0.37500000 1
K K2 1 0.37500000 0.37500000 0.87500000 1
K K3 1 0.87500000 0.37500000 0.37500000 1
Hg Hg4 1 0.87500000 0.87500000 0.87500000 1
Hg Hg5 1 0.87500000 0.37500000 0.87500000 1
Hg Hg6 1 0.87500000 0.87500000 0.37500000 1
Hg Hg7 1 0.37500000 0.87500000 0.87500000 1
F F8 1 0.22261811 0.22261811 0.77738189 1
F F9 1 0.97261811 0.97261811 0.52738189 1
F F10 1 0.52738189 0.97261811 0.97261811 1
F F11 1 0.52738189 0.52738189 0.97261811 1
F F12 1 0.52738189 0.97261811 0.52738189 1
F F13 1 0.77738189 0.22261811 0.77738189 1
F F14 1 0.97261811 0.52738189 0.97261811 1
F F15 1 0.97261811 0.52738189 0.52738189 1
F F16 1 0.22261811 0.77738189 0.22261811 1
F F17 1 0.77738189 0.77738189 0.22261811 1
F F18 1 0.77738189 0.22261811 0.22261811 1
F F19 1 0.22261811 0.77738189 0.77738189 1
| 0.072402
| null | null | 0
| 3,332.944173
| 36.704594
|
[
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[
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0,
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[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063024>
|
KHgF3
|
P6_3/mmc
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25498095
_cell_length_b 4.25498095
_cell_length_c 13.03041044
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K2 Hg2 F6'
_cell_volume 204.30733894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
Hg Hg2 1 0.33333333 0.66666667 0.25000000 1
Hg Hg3 1 0.66666667 0.33333333 0.75000000 1
F F4 1 0.00000000 0.00000000 0.75000000 1
F F5 1 0.00000000 0.00000000 0.25000000 1
F F6 1 0.33333333 0.66666667 0.08805250 1
F F7 1 0.33333333 0.66666667 0.41194750 1
F F8 1 0.66666667 0.33333333 0.58805250 1
F F9 1 0.66666667 0.33333333 0.91194750 1
| 0
| null | null | 0.000304
| 3,332.944173
| 39.392178
|
[
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7.83193795559449,
2.6427392471032225,
1.8104306774235437,
8.476308441988698,
4.931133784099405,
3.3781145404333226,
4.133186149310895,
4.021628964968869,
0.2677300747213621,
7.428864062554496,
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] |
[
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0,
6.7459691
] |
[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063014>
|
KHgF3
|
R-3
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28928945
_cell_length_b 6.28928945
_cell_length_c 6.74596910
_cell_angle_alpha 62.21521871
_cell_angle_beta 62.21521871
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K2 Hg2 F6'
_cell_volume 194.75558977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86306107 0.86306107 0.41081679 1
K K1 1 0.13693893 0.13693893 0.58918321 1
Hg Hg2 1 0.65107162 0.65107162 0.04678514 1
Hg Hg3 1 0.34892838 0.34892838 0.95321486 1
F F4 1 0.94839978 0.29586420 0.22720883 1
F F5 1 0.29586420 0.52852720 0.22720883 1
F F6 1 0.47147280 0.05160022 0.77279117 1
F F7 1 0.70413580 0.47147280 0.77279117 1
F F8 1 0.05160022 0.70413580 0.77279117 1
F F9 1 0.52852720 0.94839978 0.22720883 1
| 0.018334
| null | null | -0.000005
| 3,332.944173
| 35.684914
|
[
1.811827996719791,
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0.06317875725491263,
6.257844061554442e-10,
1.9014554026508297,
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1.811827977539511,
1.9987062970736755,
2.5241632139493775,
1.980606514057535e-8,
5.128360582622248,
4.137593776524257,
1.969816663423798e-10,
0.5985317892635517,
1.9850551367936247,
1.8118279971485938,
6.5285350904323725,
4.676701853680011,
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2.6961964571167303
] |
[
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0,
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7.127066879695924,
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0,
0,
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] |
[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063013>
|
KHgF3
|
C2/m
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62365599
_cell_length_b 7.45383225
_cell_length_c 7.87905409
_cell_angle_alpha 99.39916457
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.06800338
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K2 Hg2 F6'
_cell_volume 203.48475479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86660323 0.73320646 0.12129741 1
K K1 1 0.13339677 0.26679354 0.87870259 1
Hg Hg2 1 0.64021941 0.28043883 0.36369094 1
Hg Hg3 1 0.35978059 0.71956117 0.63630906 1
F F4 1 0.04199005 0.08398010 0.26491554 1
F F5 1 0.95800995 0.91601990 0.73508446 1
F F6 1 0.31742995 0.63485990 0.89840911 1
F F7 1 0.68257005 0.36514010 0.10159089 1
F F8 1 0.18052695 0.36105391 0.55908620 1
F F9 1 0.81947305 0.63894609 0.44091380 1
| 0.081456
| null | null | 0
| 3,332.944173
| 36.514317
|
[
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1.8097671362229983,
4.415711068295445,
1.119599507422244,
6.266836957682906e-10,
2.262680655679098,
6.503187010350886,
1.8097671367104335,
6.175627034692774,
2.4235225718967115,
1.392482878876316e-10,
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5.186100162759166
] |
[
3.61953427,
0,
2.216325529079826e-16,
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6.678391723974543,
-0.16512214222687027,
0,
0,
7.78790866
] |
[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003705227>
|
KHgF3
|
C2/m
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61953427
_cell_length_b 6.92123099
_cell_length_c 7.78790866
_cell_angle_alpha 91.36705444
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.15792958
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K2 Hg2 F6'
_cell_volume 188.25452807
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61069011 0.22138021 0.39280540 1
K K1 1 0.38930989 0.77861979 0.60719460 1
Hg Hg2 1 0.83059689 0.66119378 0.15778013 1
Hg Hg3 1 0.16940311 0.33880622 0.84221987 1
F F4 1 0.96235885 0.92471770 0.33079663 1
F F5 1 0.03764115 0.07528230 0.66920337 1
F F6 1 0.33847694 0.67695387 0.95650396 1
F F7 1 0.66152306 0.32304613 0.04349604 1
F F8 1 0.26179487 0.52358973 0.32398205 1
F F9 1 0.73820513 0.47641027 0.67601795 1
| 0.042266
| null | null | 0.000033
| 3,332.944173
| 38.274517
|
[
2.7834448649171675,
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0.916928112305256,
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4.871516328792464,
2.748455248156445,
1.704480895,
6.308122244841001,
0.9519177290659779,
5.113442685000001,
1.2064138595768839,
0.9422418827939475,
3.058095147735844,
1.1736316634530328,
2.7581310944284754,
3.759828432264156,
6.340904440964852,
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4.599023617753251,
2.784696072031955,
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2.915512486664633
] |
[
3.7003729772224236,
0,
0.02697264441788457,
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6.81792358,
4.174774144539132e-16,
0,
0,
7.48756346
] |
[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063011>
|
KHgF3
|
Pmmn
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70047128
_cell_length_b 6.81792358
_cell_length_c 7.48756346
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.58236877
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K2 Hg2 F6'
_cell_volume 188.90269154
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75220657 0.25000000 0.35027827 1
K K1 1 0.24779343 0.75000000 0.64972173 1
Hg Hg2 1 0.74275087 0.25000000 0.83980434 1
Hg Hg3 1 0.25724913 0.75000000 0.16019566 1
F F4 1 0.25463430 0.44853761 0.15582686 1
F F5 1 0.74536570 0.55146239 0.84417314 1
F F6 1 0.25463430 0.05146239 0.15582686 1
F F7 1 0.74536570 0.94853761 0.84417314 1
F F8 1 0.24745530 0.25000000 0.61333024 1
F F9 1 0.75254470 0.75000000 0.38666976 1
| 0.0691
| null | null | 0.000073
| 3,332.944173
| 29.073219
|
[
5.635489571144946,
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4.440416211197897,
2.5645257882614367,
1.3565124828296693,
1.0068230640818663,
1.7260028625245156,
2.3979038986796257,
2.201896424028915,
4.492116891275101,
4.907877590094959,
1.6961075088562365,
0.9142008316572083,
6.028049140277032,
4.946205126370576,
6.142441847879328,
0.23634093264759556,
1.5130088608898038,
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2.4934387926233534,
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2.264373397180873,
3.979574751469801,
0.019293873440400088,
2.787961959017845,
4.587755904100133
] |
[
6.937288840759941,
0,
-0.2679740206038535,
-0.2949762055331287,
7.056642679536537,
-0.5519775164715184,
0,
0,
7.08434161
] |
[
19,
19,
19,
19,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003063017>
|
KHgF3
|
C2/c
|
F-Hg-K
| 20
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94246257
_cell_length_b 7.08434161
_cell_length_c 7.08434161
_cell_angle_alpha 94.46873832
_cell_angle_beta 92.21212508
_cell_angle_gamma 92.21212508
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K4 Hg4 F12'
_cell_volume 346.80663565
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.84446776 0.75540736 0.63657990 1
K K1 1 0.65553224 0.36342010 0.24459264 1
K K2 1 0.15553224 0.24459264 0.36342010 1
K K3 1 0.34446776 0.63657990 0.75540736 1
Hg Hg4 1 0.25000000 0.12955181 0.87044819 1
Hg Hg5 1 0.75000000 0.87044819 0.12955181 1
Hg Hg6 1 0.25000000 0.75027526 0.24972474 1
Hg Hg7 1 0.75000000 0.24972474 0.75027526 1
F F8 1 0.58687034 0.97757994 0.82050355 1
F F9 1 0.91312966 0.17949645 0.02242006 1
F F10 1 0.41312966 0.02242006 0.17949645 1
F F11 1 0.08687034 0.82050355 0.97757994 1
F F12 1 0.81881925 0.04845498 0.38671302 1
F F13 1 0.68118075 0.61328698 0.95154502 1
F F14 1 0.18118075 0.95154502 0.61328698 1
F F15 1 0.31881925 0.38671302 0.04845498 1
F F16 1 0.51958028 0.67911463 0.39508334 1
F F17 1 0.98041972 0.60491666 0.32088537 1
F F18 1 0.48041972 0.32088537 0.60491666 1
F F19 1 0.01958028 0.39508334 0.67911463 1
| 0.064103
| null | null | 0.000083
| 3,332.944173
| 35.199551
|
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[
4.05479009,
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[
69,
69,
69,
69,
69,
69,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] |
mp-1207965
|
Tm3Co2Si3
|
Cmcm
|
Co-Si-Tm
| 16
|
# generated using pymatgen
data_Tm3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05479009
_cell_length_b 5.49404879
_cell_length_c 13.39458140
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.65497945
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Co2Si3
_chemical_formula_sum 'Tm6 Co4 Si6'
_cell_volume 277.33415789
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.91870136 0.83740271 0.38814997 1
Tm Tm1 1 0.08129864 0.16259729 0.88814997 1
Tm Tm2 1 0.91870136 0.83740271 0.11185003 1
Tm Tm3 1 0.08129864 0.16259729 0.61185003 1
Tm Tm4 1 0.63796812 0.27593623 0.25000000 1
Tm Tm5 1 0.36203188 0.72406377 0.75000000 1
Co Co6 1 0.78746304 0.57492608 0.91701359 1
Co Co7 1 0.21253696 0.42507392 0.41701359 1
Co Co8 1 0.78746304 0.57492608 0.58298641 1
Co Co9 1 0.21253696 0.42507392 0.08298641 1
Si Si10 1 0.61882939 0.23765877 0.46045281 1
Si Si11 1 0.38117061 0.76234123 0.96045281 1
Si Si12 1 0.61882939 0.23765877 0.03954719 1
Si Si13 1 0.38117061 0.76234123 0.53954719 1
Si Si14 1 0.33210621 0.66421243 0.25000000 1
Si Si15 1 0.66789379 0.33578757 0.75000000 1
| 0.003225
| 0
| null | null | 2,783.908676
| 104.165192
|
[
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4.448116685116111,
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1.681486097951803,
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1.7084040599000696,
6.202538159168308,
2.7094491952323487,
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4.167135110824326,
2.6993826431764516,
4.202986174527621,
2.081905830365104
] |
[
5.831304391263049,
0,
-1.9375968049433032,
-1.2072481357314548,
6.202538159168308,
-3.633279812020001,
0,
0,
7.311527409724001
] |
[
19,
19,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003354150>
|
K2Hg3F8
|
C2/m
|
F-Hg-K
| 13
|
# generated using pymatgen
data_K2Hg3F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14478578
_cell_length_b 7.28900884
_cell_length_c 7.31152741
_cell_angle_alpha 119.89817084
_cell_angle_beta 108.38035850
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Hg3F8
_chemical_formula_sum 'K2 Hg3 F8'
_cell_volume 264.44981601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34691428 0.28285541 0.56571082 1
K K1 1 0.65308572 0.71714459 0.43428918 1
Hg Hg2 1 0.50000000 0.00000000 0.00000000 1
Hg Hg3 1 0.00000000 0.74243970 0.00000000 1
Hg Hg4 1 0.00000000 0.25756030 0.00000000 1
F F5 1 0.93732706 0.60319081 0.20638163 1
F F6 1 0.06267294 0.39680919 0.79361837 1
F F7 1 0.92373986 0.10083185 0.20166369 1
F F8 1 0.07626014 0.89916815 0.79833631 1
F F9 1 0.60319994 0.10369882 0.78132241 1
F F10 1 0.60319994 0.67762359 0.78132241 1
F F11 1 0.39680006 0.32237641 0.21867759 1
F F12 1 0.39680006 0.89630118 0.21867759 1
| 0.009615
| null | null | 0.000099
| 3,193.065861
| 32.834846
|
[
0.8729931239666263,
2.8601518192348494,
4.761611955812276,
2.085089206126316,
4.29211668751977,
8.439180755853695,
3.9647338102642897,
1.4281869509499292,
2.4303400009855842,
4.235614334708892,
3.973900829557648,
9.116783208484833,
1.814208681681714,
1.7464028089120514,
1.7527375483544454,
1.4675909814635058,
4.645308198018586,
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1.0749954404511117,
8.00871695331036,
3.3573217589823816,
1.765591567467298,
4.3721125203969695
] |
[
4.303836768457353,
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1.346296845214727,
1.7459862479332526,
5.720303638469699,
1.9708307716245514,
0,
0,
7.55239314
] |
[
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003498959>
|
KHg2F6
|
C2/m
|
F-Hg-K
| 9
|
# generated using pymatgen
data_KHg2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50949289
_cell_length_b 6.29718315
_cell_length_c 7.55239314
_cell_angle_alpha 71.76167900
_cell_angle_beta 72.62962961
_cell_angle_gamma 69.01912199
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHg2F6
_chemical_formula_sum 'K1 Hg2 F6'
_cell_volume 185.93427800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.00000000 0.50000000 0.50000000 1
Hg Hg1 1 0.18007722 0.75033022 0.88951533 1
Hg Hg2 1 0.81992278 0.24966978 0.11048467 1
F F3 1 0.70232122 0.69470103 0.90065653 1
F F4 1 0.29767878 0.30529897 0.09934347 1
F F5 1 0.01155282 0.81207371 0.16482066 1
F F6 1 0.34513849 0.69134653 0.61837649 1
F F7 1 0.98844718 0.18792629 0.83517934 1
F F8 1 0.65486151 0.30865347 0.38162351 1
| 0.009631
| null | null | 0.001513
| 3,060.160767
| 44.622143
|
[
0,
0,
0,
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3.102027792594857,
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3.5819131629707357,
4.736172132208579e-16,
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3.5819131629707357,
6.204055585189712,
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1.7909565814853678,
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2.408935935934529,
4.559334952780966,
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[
7.163826325941472,
0,
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6.204055585189712,
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0,
0,
7.59838526
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[
19,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003589742>
|
KHg4F12
|
Im-3
|
F-Hg-K
| 17
|
# generated using pymatgen
data_KHg4F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59838526
_cell_length_b 7.59838526
_cell_length_c 7.59838526
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHg4F12
_chemical_formula_sum 'K1 Hg4 F12'
_cell_volume 337.70853577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 1.00000000 0.50000000 1.00000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.50000000 0.00000000 0.00000000 1
Hg Hg4 1 0.00000000 0.00000000 0.50000000 1
F F5 1 0.77602513 0.52445107 0.74842595 1
F F6 1 0.25157405 0.77602513 0.02759918 1
F F7 1 0.97240082 0.74842595 0.22397487 1
F F8 1 0.25157405 0.22397487 0.47554893 1
F F9 1 0.02759918 0.25157405 0.77602513 1
F F10 1 0.74842595 0.22397487 0.97240082 1
F F11 1 0.47554893 0.25157405 0.22397487 1
F F12 1 0.52445107 0.74842595 0.77602513 1
F F13 1 0.74842595 0.77602513 0.52445107 1
F F14 1 0.77602513 0.02759918 0.25157405 1
F F15 1 0.22397487 0.97240082 0.74842595 1
F F16 1 0.22397487 0.47554893 0.25157405 1
| 0
| null | null | 0.000028
| 2,908.809773
| 56.08234
|
[
0.9038198325,
0.8771149528907458,
7.197302787547746,
2.7114594974999995,
7.690124008059347,
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0.9038198324999996,
4.599175308037877,
6.871099934495896,
2.7114594974999995,
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7.066401596537505,
4.611030522137765,
2.7114594975,
1.5008373644125876,
1.9937849001638126
] |
[
3.61527933,
0,
2.2137201297540438e-16,
-5.245920885529014e-16,
8.567238960950093,
-3.948099037698423,
0,
0,
10.55291446
] |
[
19,
19,
80,
80,
80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003577927>
|
KHg3F6
|
P2_1/m
|
F-Hg-K
| 20
|
# generated using pymatgen
data_KHg3F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61527933
_cell_length_b 9.43318978
_cell_length_c 10.55291446
_cell_angle_alpha 114.74198966
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHg3F6
_chemical_formula_sum 'K2 Hg6 F12'
_cell_volume 326.85501793
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10238012 0.72032325 1
K K1 1 0.75000000 0.89761988 0.27967675 1
Hg Hg2 1 0.25000000 0.53683285 0.85195130 1
Hg Hg3 1 0.75000000 0.46316715 0.14804870 1
Hg Hg4 1 0.25000000 0.68948550 0.50171897 1
Hg Hg5 1 0.75000000 0.31051450 0.49828103 1
Hg Hg6 1 0.25000000 0.19079317 0.11005916 1
Hg Hg7 1 0.75000000 0.80920683 0.88994084 1
F F8 1 0.25000000 0.49248937 0.60384771 1
F F9 1 0.75000000 0.50751063 0.39615229 1
F F10 1 0.25000000 0.91773693 0.06267085 1
F F11 1 0.75000000 0.08226307 0.93732915 1
F F12 1 0.25000000 0.36763656 0.97179585 1
F F13 1 0.75000000 0.63236344 0.02820415 1
F F14 1 0.25000000 0.65721426 0.26498354 1
F F15 1 0.75000000 0.34278574 0.73501646 1
F F16 1 0.25000000 0.13282583 0.46746524 1
F F17 1 0.75000000 0.86717417 0.53253476 1
F F18 1 0.25000000 0.82481668 0.74552755 1
F F19 1 0.75000000 0.17518332 0.25447245 1
| 0.063393
| null | null | -0
| 3,070.74732
| 37.894928
|
[
0,
0,
0,
3.580589589113829,
3.7907817833820494,
4.764452543567208,
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0.8247929600808982,
3.263608955173248,
1.8586944425664762,
1.9678058438906485,
7.786376496864979,
2.500954841401969,
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2.671606502675183,
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2.3937321343525664,
1.344976913049768,
1.4239314402245893,
5.634329364387889
] |
[
4.623086567320641,
0,
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4.615574743462948,
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0,
0,
10.235225621316731
] |
[
19,
19,
19,
80,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003347575>
|
K3Hg2F6
|
I4/mmm
|
F-Hg-K
| 11
|
# generated using pymatgen
data_K3Hg2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75298041
_cell_length_b 4.75298041
_cell_length_c 10.23522562
_cell_angle_alpha 103.42588613
_cell_angle_beta 103.42588613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Hg2F6
_chemical_formula_sum 'K3 Hg2 F6'
_cell_volume 218.40130733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.82130222 0.82130222 0.64260443 1
K K2 1 0.17869778 0.17869778 0.35739557 1
Hg Hg3 1 0.42634037 0.42634037 0.85268073 1
Hg Hg4 1 0.57365963 0.57365963 0.14731927 1
F F5 1 0.08258994 0.58258994 0.16517989 1
F F6 1 0.58258994 0.08258994 0.16517989 1
F F7 1 0.91741006 0.41741006 0.83482011 1
F F8 1 0.41741006 0.91741006 0.83482011 1
F F9 1 0.69149423 0.69149423 0.38298847 1
F F10 1 0.30850577 0.30850577 0.61701153 1
| 0.087117
| null | null | 0.000007
| 3,572.001247
| 26.168751
|
[
3.9043896785146526,
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6.22391539361343,
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0.9322268857780758,
2.8314559488557385,
1.1593432404737805,
6.08703288670684,
4.19073545119603,
7.41560754863396,
5.308959523973553,
4.536502035508568,
3.745483958622022,
1.309134740967824,
1.1264098622029088,
6.373735458228646,
3.3090471324706887,
2.8314559488557385,
1.8076676034253343,
0.531061378234537,
1.472176446515447,
2.7036118682167087
] |
[
4.753640493385226,
0,
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1.8644537715561516,
5.662911897711477,
2.318686480947561,
0,
0,
6.50388421
] |
[
19,
19,
80,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003469480>
|
K2HgF5
|
P-1
|
F-Hg-K
| 8
|
# generated using pymatgen
data_K2HgF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92731122
_cell_length_b 6.39695756
_cell_length_c 6.50388421
_cell_angle_alpha 68.74821508
_cell_angle_beta 74.74262281
_cell_angle_gamma 67.87851342
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgF5
_chemical_formula_sum 'K2 Hg1 F5'
_cell_volume 175.08096820
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75116153 0.17894668 0.74340215 1
K K1 1 0.24883847 0.82105332 0.25659785 1
Hg Hg2 1 0.00000000 0.50000000 0.00000000 1
F F3 1 0.99024687 0.74003190 0.67893325 1
F F4 1 0.80261944 0.80108999 0.13027476 1
F F5 1 0.19738056 0.19891001 0.86972524 1
F F6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.00975313 0.25996810 0.32106675 1
| 0.009148
| null | null | 0.00571
| 3,551.119532
| 32.411831
|
[
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4.684898746611398,
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4.711769729326745,
2.508419038873249,
2.8229199859985514,
1.3606452306732548
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[
5.68527152,
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3.4812247846258038e-16,
0,
0,
6.07241496
] |
[
19,
19,
80,
80,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003318122>
|
K2Hg2F7
|
Cmmm
|
F-Hg-K
| 11
|
# generated using pymatgen
data_K2Hg2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68527152
_cell_length_b 5.68527152
_cell_length_c 6.07241496
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.75204411
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Hg2F7
_chemical_formula_sum 'K2 Hg2 F7'
_cell_volume 194.91318416
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75864189 0.75864189 0.50000000 1
K K1 1 0.24135811 0.24135811 0.50000000 1
Hg Hg2 1 0.72610164 0.27389836 0.00000000 1
Hg Hg3 1 0.27389836 0.72610164 0.00000000 1
F F4 1 1.00000000 0.50000000 0.77150504 1
F F5 1 0.50000000 0.00000000 0.22849496 1
F F6 1 1.00000000 0.50000000 0.22849496 1
F F7 1 0.50000000 0.00000000 0.77150504 1
F F8 1 0.00000000 0.00000000 0.00000000 1
F F9 1 0.50000000 0.50000000 0.22406987 1
F F10 1 0.50000000 0.50000000 0.77593013 1
| 0.071564
| null | null | 0.00513
| 3,276.07778
| 38.910339
|
[
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2.4133079977012324,
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0,
0,
0,
1.3107071621421174,
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5.6444980280600845,
3.6984109169715227,
8.64846703000377,
3.2416335371768814,
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7.1603375304150125,
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[
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[
19,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003764447>
|
KHgF6
|
P-1
|
F-Hg-K
| 8
|
# generated using pymatgen
data_KHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23511611
_cell_length_b 5.31909798
_cell_length_c 6.22124811
_cell_angle_alpha 70.03319728
_cell_angle_beta 65.18659478
_cell_angle_gamma 68.55335442
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF6
_chemical_formula_sum 'K1 Hg1 F6'
_cell_volume 142.68523266
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.10348800 0.62857336 0.27408943 1
F F3 1 0.58279857 0.03354235 0.21299634 1
F F4 1 0.97776833 0.76625340 0.82114378 1
F F5 1 0.41720143 0.96645765 0.78700366 1
F F6 1 0.89651200 0.37142664 0.72591057 1
F F7 1 0.02223167 0.23374660 0.17885622 1
| 0.049786
| null | null | 0.007008
| 3,037.56582
| 21.980385
|
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[
7.24818357,
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6.470172047788711,
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0,
0,
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[
19,
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19,
19,
19,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003368986>
|
K5Hg2F12
|
C2/m
|
F-Hg-K
| 19
|
# generated using pymatgen
data_K5Hg2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24818357
_cell_length_b 8.11225112
_cell_length_c 8.14603885
_cell_angle_alpha 113.91133158
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.53491245
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5Hg2F12
_chemical_formula_sum 'K5 Hg2 F12'
_cell_volume 382.02474105
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71520797 0.43041594 0.42597668 1
K K1 1 0.69430971 0.38861941 0.86523587 1
K K2 1 0.00000000 0.00000000 0.50000000 1
K K3 1 0.30569029 0.61138059 0.13476413 1
K K4 1 0.28479203 0.56958406 0.57402332 1
Hg Hg5 1 0.24883950 1.00000000 0.00000000 1
Hg Hg6 1 0.75116050 1.00000000 0.00000000 1
F F7 1 0.99392349 0.98784697 0.81851336 1
F F8 1 0.90315882 0.32364396 0.11962911 1
F F9 1 0.42048514 0.32364396 0.11962911 1
F F10 1 0.90951294 0.31468539 0.60748024 1
F F11 1 0.40517245 0.31468539 0.60748024 1
F F12 1 0.50471742 0.00943484 0.18289970 1
F F13 1 0.49528258 0.99056516 0.81710030 1
F F14 1 0.09048706 0.68531461 0.39251976 1
F F15 1 0.59482755 0.68531461 0.39251976 1
F F16 1 0.09684118 0.67635604 0.88037089 1
F F17 1 0.57951486 0.67635604 0.88037089 1
F F18 1 0.00607651 0.01215303 0.18148664 1
| 0.062276
| null | null | 0.000542
| 3,629.612042
| 31.622417
|
[
0,
0,
0,
2.1780190549999996,
4.101484765451596,
0.2001266728905485,
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4.124629198073105,
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[
4.35603811,
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5.984323924569072,
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0,
0,
6.9160287
] |
[
19,
80,
80,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003512261>
|
KHg2F7
|
Cmmm
|
F-Hg-K
| 10
|
# generated using pymatgen
data_KHg2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35603811
_cell_length_b 6.90714823
_cell_length_c 6.91602870
_cell_angle_alpha 119.95753330
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHg2F7
_chemical_formula_sum 'K1 Hg2 F7'
_cell_volume 180.28664254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.68537145 0.37074289 1
Hg Hg2 1 0.50000000 0.31462855 0.62925711 1
F F3 1 1.00000000 0.68923896 0.37847792 1
F F4 1 1.00000000 0.31076104 0.62152208 1
F F5 1 0.50000000 0.03887718 0.71366111 1
F F6 1 0.50000000 0.96112282 0.28633889 1
F F7 1 0.50000000 0.32521606 0.28633889 1
F F8 1 0.50000000 0.67478394 0.71366111 1
F F9 1 0.50000000 0.50000000 0.00000000 1
| 0.046122
| null | null | 0.000044
| 3,008.456139
| 45.712418
|
[
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2.4986638698377117,
2.040150506892801,
2.16414205950424e-17,
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] |
[
5.770417032739992,
0,
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[
69,
69,
69,
27,
27,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] |
alex<agm002316588>
|
Tm3(CoSi)4
|
I-43m
|
Co-Si-Tm
| 11
|
# generated using pymatgen
data_Tm3(CoSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12045152
_cell_length_b 6.12045152
_cell_length_c 6.12045152
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3(CoSi)4
_chemical_formula_sum 'Tm3 Co4 Si4'
_cell_volume 176.49341035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.00000000 0.50000000 1
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1
Tm Tm2 1 0.50000000 0.50000000 1.00000000 1
Co Co3 1 0.26229798 0.00000000 0.00000000 1
Co Co4 1 0.00000000 0.26229798 1.00000000 1
Co Co5 1 0.00000000 0.00000000 0.26229798 1
Co Co6 1 0.73770202 0.73770202 0.73770202 1
Si Si7 1 0.62171931 0.00000000 0.00000000 1
Si Si8 1 0.00000000 0.00000000 0.62171931 1
Si Si9 1 0.00000000 0.62171931 1.00000000 1
Si Si10 1 0.37828069 0.37828069 0.37828069 1
| 0.077513
| null | null | 0.005675
| 2,713.732556
| 102.863358
|
[
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8.573325841925067
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[
6.383365321369867,
0,
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6.70760478,
4.1072233618862427e-16,
0,
0,
9.04798525
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[
19,
19,
19,
19,
19,
19,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003568635>
|
K3HgF6
|
P2_1/c
|
F-Hg-K
| 20
|
# generated using pymatgen
data_K3HgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38422359
_cell_length_b 6.70760478
_cell_length_c 9.04798525
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.93950711
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3HgF6
_chemical_formula_sum 'K6 Hg2 F12'
_cell_volume 387.40841476
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01938321 0.44259525 0.74399358 1
K K1 1 0.00000000 0.00000000 0.50000000 1
K K2 1 0.98061679 0.55740475 0.25600642 1
K K3 1 0.51938321 0.05740475 0.24399358 1
K K4 1 0.50000000 0.50000000 0.00000000 1
K K5 1 0.48061679 0.94259525 0.75600642 1
Hg Hg6 1 0.00000000 0.00000000 0.00000000 1
Hg Hg7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.22198061 0.67931766 0.54924369 1
F F9 1 0.17912146 0.72589763 0.92224390 1
F F10 1 0.12124116 0.93622796 0.22724775 1
F F11 1 0.87875884 0.06377204 0.77275225 1
F F12 1 0.82087854 0.27410237 0.07775610 1
F F13 1 0.77801939 0.32068234 0.45075631 1
F F14 1 0.72198061 0.82068234 0.04924369 1
F F15 1 0.67912146 0.77410237 0.42224390 1
F F16 1 0.62124116 0.56377204 0.72724775 1
F F17 1 0.37875884 0.43622796 0.27275225 1
F F18 1 0.32087854 0.22589763 0.57775610 1
F F19 1 0.27801939 0.17931766 0.95075631 1
| 0
| null | null | 0.005077
| 3,791.228246
| 32.630692
|
[
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0.020458381027492388,
7.174307501857433,
1.8658239342959655,
3.739081725667632,
1.1586426425554044,
3.7391728292977593,
1.8656413529011135,
10.440562627444598,
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0.021174971970075583,
4.485117594126931,
0.021267485966331285,
1.8946153447365937,
7.114087675873068
] |
[
3.74688075,
0,
2.294302758637167e-16,
0.00018295999641197453,
3.746880745533036,
2.294302758637167e-16,
0,
0,
11.59920527
] |
[
19,
19,
80,
80,
9,
9
] |
[
1,
1,
1
] |
alex<agm003602594>
|
KHgF
|
P4/nmm
|
F-Hg-K
| 6
|
# generated using pymatgen
data_KHgF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74688075
_cell_length_b 3.74688075
_cell_length_c 11.59920527
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00279775
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF
_chemical_formula_sum 'K2 Hg2 F2'
_cell_volume 162.84258079
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50546011 0.99453989 0.38148284 1
K K1 1 0.00546011 0.49453989 0.61851716 1
Hg Hg2 1 0.99791853 0.50208147 0.09988983 1
Hg Hg3 1 0.49791853 0.00208147 0.90011017 1
F F4 1 0.00565136 0.49434864 0.38667456 1
F F5 1 0.50565136 0.99434864 0.61332544 1
| 0.063031
| null | null | -0.000015
| 3,602.173414
| 21.086693
|
[
0.5754902550028713,
2.001381054086171,
3.561411156089249,
1.5530220309347702,
5.478578625240308,
3.2899932237936222,
4.0197636789229945,
2.494073992038358,
4.568572149147479,
1.334419744314724,
3.9036432348339907,
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1.314047518406666,
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0.4791805753060001,
0.902612015617389,
5.203323713240694,
4.521028897104194,
-1.3875264592089838
] |
[
6.499409932673381,
0,
-0.9847756588998563,
-1.1452265094356633,
6.397717226872349,
-0.9847756588998563,
0,
0,
6.57359206
] |
[
64,
64,
64,
64,
64,
64,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-753421
|
Gd6WO12
|
R-3
|
Gd-O-W
| 19
|
# generated using pymatgen
data_Gd6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57359206
_cell_length_b 6.57359206
_cell_length_c 6.57359206
_cell_angle_alpha 98.61579105
_cell_angle_beta 98.61579105
_cell_angle_gamma 98.61579105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd6WO12
_chemical_formula_sum 'Gd6 W1 O12'
_cell_volume 273.33907450
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68717263 0.85633335 0.38983811 1
Gd Gd1 1 0.14366665 0.61016189 0.31282737 1
Gd Gd2 1 0.61016189 0.31282737 0.14366665 1
Gd Gd3 1 0.38983811 0.68717263 0.85633335 1
Gd Gd4 1 0.85633335 0.38983811 0.68717263 1
Gd Gd5 1 0.31282737 0.14366665 0.61016189 1
W W6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.70666282 0.92510132 0.03337523 1
O O8 1 0.07489868 0.96662477 0.29333718 1
O O9 1 0.43417332 0.59156028 0.17726899 1
O O10 1 0.40843972 0.82273101 0.56582668 1
O O11 1 0.96662477 0.29333718 0.07489868 1
O O12 1 0.82273101 0.56582668 0.40843972 1
O O13 1 0.17726899 0.43417332 0.59156028 1
O O14 1 0.03337523 0.70666282 0.92510132 1
O O15 1 0.59156028 0.17726899 0.43417332 1
O O16 1 0.56582668 0.40843972 0.82273101 1
O O17 1 0.92510132 0.03337523 0.70666282 1
O O18 1 0.29333718 0.07489868 0.96662477 1
| 0
| 2.5571
| null | null | 2,888.852911
| 140.731323
|
[
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1.2294726989978695,
8.27591175,
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4.338085305412212,
2.7586372500000005,
-9.56071826928536e-10,
4.091821079761146,
10.211128884522001,
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4.091821079761146,
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1.6718589996551876,
1.4757369246489365,
0.8234201154780002,
1.6718589996551876,
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0,
5.5172745,
0,
0,
0,
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2.965827013833242,
4.268108380455001,
1.6718589993920945,
2.60173099057684,
6.766440619545
] |
[
3.343718,
0,
2.0474367729756947e-16,
-1.6718590013008843,
5.567558004410082,
3.5595331280614646e-16,
0,
0,
11.034549
] |
[
20,
20,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-753912
|
CaTb2O4
|
Cmcm
|
Ca-O-Tb
| 14
|
# generated using pymatgen
data_CaTb2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34371800
_cell_length_b 5.81315875
_cell_length_c 11.03454900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.71426981
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTb2O4
_chemical_formula_sum 'Ca2 Tb4 O8'
_cell_volume 205.42295897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11041400 0.22082800 0.75000000 1
Ca Ca1 1 0.88958600 0.77917200 0.25000000 1
Tb Tb2 1 0.36747000 0.73494000 0.92537800 1
Tb Tb3 1 0.36747000 0.73494000 0.57462200 1
Tb Tb4 1 0.63253000 0.26506000 0.07462200 1
Tb Tb5 1 0.63253000 0.26506000 0.42537800 1
O O6 1 0.00000000 0.00000000 0.50000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.26634900 0.53269800 0.11320500 1
O O9 1 0.46837300 0.93674600 0.75000000 1
O O10 1 0.53162700 0.06325400 0.25000000 1
O O11 1 0.73365100 0.46730200 0.88679500 1
O O12 1 0.26634900 0.53269800 0.38679500 1
O O13 1 0.73365100 0.46730200 0.61320500 1
| 0.085041
| 2.8674
| null | -0.00001
| 2,553.652071
| 113.285339
|
[
5.954832037795083,
4.210702114751811,
10.314071639999998,
3.9698880251967217,
2.8071347431678744,
6.876047759999999,
0.9924720062991784,
0.7017836857919697,
1.7190119399999992,
1.9849440125983613,
3.5089184289598423,
3.4380238799999994,
3.969888025196723,
0.7017836857919691,
3.43802388,
0.9924720062991784,
0.7017836857919697,
5.157035819999998,
3.768900534257063,
4.983545609432331,
10.31407164,
2.8769222734277116,
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8.76911997299664,
5.954832037795084,
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10.31407164,
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12.207143852996639,
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3.9698880251967226,
5.125665227209436,
6.87604776,
2.8769222734277116,
2.0342912484873543,
4.98297554700336
] |
[
5.954832037795084,
0,
3.4380238800000007,
1.9849440125983613,
5.614269486335748,
3.4380238800000003,
0,
0,
6.876047759999999
] |
[
20,
20,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-755044
|
CaTb2O4
|
Fd-3m
|
Ca-O-Tb
| 14
|
# generated using pymatgen
data_CaTb2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87604776
_cell_length_b 6.87604776
_cell_length_c 6.87604776
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTb2O4
_chemical_formula_sum 'Ca2 Tb4 O8'
_cell_volume 229.88024757
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
Tb Tb2 1 0.87500000 0.37500000 0.87500000 1
Tb Tb3 1 0.87500000 0.87500000 0.37500000 1
Tb Tb4 1 0.87500000 0.87500000 0.87500000 1
Tb Tb5 1 0.37500000 0.87500000 0.87500000 1
O O6 1 0.11234300 0.11234300 0.11234300 1
O O7 1 0.08702900 0.63765700 0.63765700 1
O O8 1 0.11234300 0.11234300 0.66297100 1
O O9 1 0.11234300 0.66297100 0.11234300 1
O O10 1 0.63765700 0.63765700 0.63765700 1
O O11 1 0.66297100 0.11234300 0.11234300 1
O O12 1 0.63765700 0.63765700 0.08702900 1
O O13 1 0.63765700 0.08702900 0.63765700 1
| 0.048657
| 4.0827
| null | 0
| 2,553.652071
| 116.034874
|
[
0,
0,
0,
3.3097999817515054,
3.3930877210269923,
3.230503379310633,
6.223731449793481,
5.090578999493953,
2.7351173704265186,
5.017317201667579,
3.0108051536287137,
6.155588937216291,
3.765652771124458,
0.43787756322800664,
1.594406897932659,
2.853947192378553,
6.348297878825978,
4.8665998606886065,
1.6022827618354316,
3.77537028842527,
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0.39586851370953036,
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3.725889388194746,
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3.2473223012137793,
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3.9854677447163107,
5.580943286613965,
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2.6341322187866996,
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3.447138540823567,
2.041591386423471,
6.073367720874675,
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1.1176456964181105,
3.5388531408402053,
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0.4283065203502611,
2.191868841881648,
6.012147212134872,
0.5563525371880134,
6.303538776495103,
4.426862689950116
] |
[
6.788271293027417,
0,
-0.16463028068936728,
-0.16867132952440655,
6.786175442053985,
-0.16463028068936728,
0,
0,
6.79026732
] |
[
20,
20,
65,
65,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003571087>
|
CaTb3O6
|
R-3
|
Ca-O-Tb
| 20
|
# generated using pymatgen
data_CaTb3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79026732
_cell_length_b 6.79026732
_cell_length_c 6.79026732
_cell_angle_alpha 91.38927441
_cell_angle_beta 91.38927441
_cell_angle_gamma 91.38927441
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTb3O6
_chemical_formula_sum 'Ca2 Tb6 O12'
_cell_volume 312.80317072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
Tb Tb2 1 0.24986039 0.06452494 0.55633255 1
Tb Tb3 1 0.55633255 0.24986039 0.06452494 1
Tb Tb4 1 0.93547506 0.44366745 0.75013961 1
Tb Tb5 1 0.06452494 0.55633255 0.24986039 1
Tb Tb6 1 0.44366745 0.75013961 0.93547506 1
Tb Tb7 1 0.75013961 0.93547506 0.44366745 1
O O8 1 0.92887943 0.10503821 0.67700970 1
O O9 1 0.32299030 0.07112057 0.89496179 1
O O10 1 0.52147976 0.17760109 0.39245462 1
O O11 1 0.89496179 0.32299030 0.07112057 1
O O12 1 0.17760109 0.39245462 0.52147976 1
O O13 1 0.60754538 0.47852024 0.82239891 1
O O14 1 0.39245462 0.52147976 0.17760109 1
O O15 1 0.82239891 0.60754538 0.47852024 1
O O16 1 0.10503821 0.67700970 0.92887943 1
O O17 1 0.47852024 0.82239891 0.60754538 1
O O18 1 0.67700970 0.92887943 0.10503821 1
O O19 1 0.07112057 0.89496179 0.32299030 1
| 0.0643
| null | null | 0.006414
| 2,588.104414
| 118.092415
|
[
1.8387058516639687,
2.161883945323769,
4.589345739252363,
0.5677733123898212,
3.2428259179856536,
1.4171424042523633,
0,
0,
0,
3.109638390938116,
1.0809419726618845,
1.4171424048326144,
0.8086223820330768,
0.9507489977065965,
2.018293290516926,
2.301016008905039,
0.130192974955288,
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3.9182607729711934,
2.031690970368481,
3.43543569534954,
2.8687893212948605,
3.373018892940942,
0.8159915185680519
] |
[
4.380570930212263,
0,
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4.323767890647538,
-1.7550609307476364,
0,
0,
6.344406669419748
] |
[
11,
11,
62,
62,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-754027
|
NaSmO2
|
I4_1/amd
|
Na-O-Sm
| 8
|
# generated using pymatgen
data_NaSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71907200
_cell_length_b 4.71907200
_cell_length_c 6.34440667
_cell_angle_alpha 111.83334074
_cell_angle_beta 111.83334074
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmO2
_chemical_formula_sum 'Na2 Sm2 O4'
_cell_volume 120.16669085
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.75000000 0.25000000 0.50000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Sm Sm3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.21988900 0.21988900 0.43977800 1
O O5 1 0.03011100 0.53011100 0.06022200 1
O O6 1 0.46988900 0.96988900 0.93977800 1
O O7 1 0.78011100 0.78011100 0.56022200 1
| 0
| 3.6533
| null | -0.000001
| 2,403.767829
| 70.859764
|
[
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1.5135165718009282,
4.835028498672032,
0.3916406558837979
] |
[
6.013420880128071,
0,
-1.4796617761784403,
-3.0163459310366303,
5.284857552146488,
-1.5508286528801516,
0,
0,
7.6053779
] |
[
11,
11,
11,
11,
62,
62,
62,
62,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002170080>
|
NaSmO2
|
C2/c
|
Na-O-Sm
| 16
|
# generated using pymatgen
data_NaSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19278852
_cell_length_b 6.27958053
_cell_length_c 7.60537790
_cell_angle_alpha 104.29791403
_cell_angle_beta 103.82357598
_cell_angle_gamma 114.04296312
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmO2
_chemical_formula_sum 'Na4 Sm4 O8'
_cell_volume 241.69946291
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.56980946 0.81980946 0.63961892 1
Na Na1 1 0.80545175 0.05545175 0.11090351 1
Na Na2 1 0.43019054 0.18019054 0.36038108 1
Na Na3 1 0.19454825 0.94454825 0.88909649 1
Sm Sm4 1 0.68241803 0.43241803 0.86483606 1
Sm Sm5 1 0.31758197 0.56758197 0.13516394 1
Sm Sm6 1 0.94341856 0.69341856 0.38683712 1
Sm Sm7 1 0.05658144 0.30658144 0.61316288 1
O O8 1 0.93187408 0.22855870 0.87310564 1
O O9 1 0.44123156 0.64454694 0.87310564 1
O O10 1 0.06812592 0.77144130 0.12689436 1
O O11 1 0.55876844 0.35545306 0.12689436 1
O O12 1 0.16570365 0.46141767 0.37630108 1
O O13 1 0.28940257 0.08511659 0.62369892 1
O O14 1 0.83429635 0.53858233 0.62369892 1
O O15 1 0.71059743 0.91488341 0.37630108 1
| 0.022513
| null | null | 0.000046
| 2,403.767829
| 79.458885
|
[
2.045445755,
0,
5.690416247926348,
-1.2524742983451454e-16,
2.045445755,
3.8259238820736514,
2.045445755,
0,
1.0756640901235395,
-1.2524742983451454e-16,
2.045445755,
8.440676039876461,
2.045445755,
2.045445755,
2.504948596690291e-16,
0,
0,
0
] |
[
4.09089151,
0,
2.504948596690291e-16,
-2.504948596690291e-16,
4.09089151,
2.504948596690291e-16,
0,
0,
9.51634013
] |
[
11,
11,
62,
62,
8,
8
] |
[
1,
1,
1
] |
alex<agm001006226>
|
NaSmO
|
P4/nmm
|
Na-O-Sm
| 6
|
# generated using pymatgen
data_NaSmO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09089151
_cell_length_b 4.09089151
_cell_length_c 9.51634013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmO
_chemical_formula_sum 'Na2 Sm2 O2'
_cell_volume 159.25969518
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.59796268 1
Na Na1 1 0.00000000 0.50000000 0.40203732 1
Sm Sm2 1 0.50000000 0.00000000 0.11303338 1
Sm Sm3 1 0.00000000 0.50000000 0.88696662 1
O O4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.00000000 0.00000000 0.00000000 1
| 0.083048
| null | null | 0.000196
| 2,564.63013
| 20.896559
|
[
2.559954,
2.487408943410546,
1.7980745546728496,
0,
0,
0,
1.9316081707919999,
0.21018605571819116,
3.286342885451256,
4.491562170792,
2.277222887692355,
4.277247869221594,
0.6283458292079999,
2.697594999128737,
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3.1882998292079994,
4.764631831102901,
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1.421634614544,
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0.6012017668044422,
1.5884668428861188,
3.698273385455999,
3.652501342868272,
0.5997193971821934
] |
[
5.119908,
0,
3.135039472064463e-16,
-3.046197400718225e-16,
4.974817886821092,
-2.1693670906543017,
0,
0,
5.7655162
] |
[
12,
12,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-754005
|
Mg(CO2)2
|
P2_1/c
|
C-Mg-O
| 14
|
# generated using pymatgen
data_Mg(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11990800
_cell_length_b 5.42724300
_cell_length_c 5.76551620
_cell_angle_alpha 113.56055478
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(CO2)2
_chemical_formula_sum 'Mg2 C4 O8'
_cell_volume 146.85121396
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
C C2 1 0.37727400 0.04225000 0.58589700 1
C C3 1 0.87727400 0.45775000 0.91410300 1
C C4 1 0.12272600 0.54225000 0.08589700 1
C C5 1 0.62272600 0.95775000 0.41410300 1
O O6 1 0.27766800 0.26580200 0.61972800 1
O O7 1 0.29464000 0.87915100 0.67901700 1
O O8 1 0.77766800 0.23419800 0.88027200 1
O O9 1 0.79464000 0.62084900 0.82098300 1
O O10 1 0.20536000 0.37915100 0.17901700 1
O O11 1 0.22233200 0.76580200 0.11972800 1
O O12 1 0.70536000 0.12084900 0.32098300 1
O O13 1 0.72233200 0.73419800 0.38027200 1
| 0.085308
| 3.268
| null | -0.000006
| 500
| 69.30098
|
[
1.2512806640589087,
3.2909021408209904,
7.70801243004756,
1.844869601878864,
1.9286656498963668,
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2.4384585396988196,
0.5664291589717433,
3.0297682999340485,
2.767532502495873,
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5.056896488881522,
0.9222067012618556,
0.9640943647272304,
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0.19482975375466685,
1.14802576244077,
3.0118547480684583,
1.1658697063669294,
6.561945620009692
] |
[
3.7932787512917865,
0,
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3.8573312997927336,
-0.6378138250074757,
0,
0,
11.99137670046814
] |
[
69,
69,
69,
27,
27,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] |
alex<agm002316589>
|
Tm3(CoSi)4
|
Immm
|
Co-Si-Tm
| 11
|
# generated using pymatgen
data_Tm3(CoSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84293525
_cell_length_b 3.91107807
_cell_length_c 11.99137670
_cell_angle_alpha 99.38564480
_cell_angle_beta 99.22067894
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3(CoSi)4
_chemical_formula_sum 'Tm3 Co4 Si4'
_cell_volume 175.45701876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.64684484 0.14684484 0.29368967 1
Tm Tm1 1 0.50000000 0.50000000 0.00000000 1
Tm Tm2 1 0.35315516 0.85315516 0.70631033 1
Co Co3 1 0.24993818 0.24993818 0.49987636 1
Co Co4 1 0.75006182 0.75006182 0.50012364 1
Co Co5 1 0.90090542 0.40090542 0.80181083 1
Co Co6 1 0.09909458 0.59909458 0.19818917 1
Si Si7 1 0.80224775 0.30224775 0.60449550 1
Si Si8 1 0.05050894 0.05050894 0.10101789 1
Si Si9 1 0.94949106 0.94949106 0.89898211 1
Si Si10 1 0.19775225 0.69775225 0.39550450 1
| 0.056458
| null | null | 0.000869
| 2,713.732556
| 128.26503
|
[
0,
0,
0,
2.8271258146058105,
0.95252162718784,
4.672234707375827,
1.4042045076064107,
1.4522577172924551,
7.656492321536784,
2.279811480915013,
2.3578287914589047,
1.687977093663354,
1.0848455979581022,
1.1219700429469046,
5.915172573386538,
3.400391490162041,
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2.25767403802585,
1.509531846882002,
1.8420079942607122,
1.90504325437568,
10.04363679782431
] |
[
3.8122436349509083,
0,
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3.81008650875136,
-0.699167382175691,
0,
0,
10.742804180448484
] |
[
38,
3,
41,
41,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] |
mp-753719
|
SrLiNb2O6F
|
I-4m2
|
F-Li-Nb-O-Sr
| 11
|
# generated using pymatgen
data_SrLiNb2O6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87582721
_cell_length_b 3.87582721
_cell_length_c 10.74280418
_cell_angle_alpha 100.39258090
_cell_angle_beta 100.39258090
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiNb2O6F
_chemical_formula_sum 'Sr1 Li1 Nb2 O6 F1'
_cell_volume 156.03899441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Nb Nb2 1 0.38116135 0.38116135 0.76232270 1
Nb Nb3 1 0.61883865 0.61883865 0.23767730 1
O O4 1 0.29447364 0.29447364 0.58894728 1
O O5 1 0.40560890 0.90560890 0.81121780 1
O O6 1 0.09439110 0.59439110 0.18878220 1
O O7 1 0.70552636 0.70552636 0.41105272 1
O O8 1 0.90744809 0.40744809 0.81489618 1
O O9 1 0.59255191 0.09255191 0.18510382 1
F F10 1 0.50000000 0.50000000 1.00000000 1
| 0.034658
| 1.7699
| null | null | 5,067.829057
| 109.455238
|
[
2.70521346389289,
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0,
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3.5453616773753676,
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-0.19354782132235662,
2.291534501548976,
-0.6671586811077522
] |
[
4.599387407209741,
0,
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4.583069003097952,
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0,
0,
8.594195050395749
] |
[
56,
56,
22,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm001074218>
|
Ba2TiS4
|
I4/mmm
|
Ba-S-Ti
| 7
|
# generated using pymatgen
data_Ba2TiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78902572
_cell_length_b 4.78902572
_cell_length_c 8.59419505
_cell_angle_alpha 106.17784700
_cell_angle_beta 106.17784700
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TiS4
_chemical_formula_sum 'Ba2 Ti1 S4'
_cell_volume 181.15970016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64221893 0.64221893 0.28443785 1
Ba Ba1 1 0.35778107 0.35778107 0.71556215 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.84167048 0.84167048 0.68334097 1
S S4 1 0.15832952 0.15832952 0.31665903 1
S S5 1 0.00000000 0.50000000 0.00000000 1
S S6 1 0.50000000 0.00000000 0.00000000 1
| 0.044876
| null | null | -0
| 1,855.782298
| 55.145054
|
[
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1.4143728451798738,
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5.23159546726423,
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1.8814659199296837,
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3.335543707138909,
5.418690524905229,
5.1396893175,
0.5173555362015776,
3.0461033257382586
] |
[
6.85291909,
0,
4.1962027141921466e-16,
-4.0694819105347046e-16,
6.645968312444104,
-2.2604267162202443,
0,
0,
8.97234483
] |
[
56,
56,
56,
56,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003446027>
|
Ba2TiS4
|
P2_1/m
|
Ba-S-Ti
| 14
|
# generated using pymatgen
data_Ba2TiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85291909
_cell_length_b 7.01985924
_cell_length_c 8.97234483
_cell_angle_alpha 108.78419584
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2TiS4
_chemical_formula_sum 'Ba4 Ti2 S8'
_cell_volume 408.63901299
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71198412 0.04333569 1
Ba Ba1 1 0.25000000 0.28801588 0.95666431 1
Ba Ba2 1 0.25000000 0.21281667 0.42666035 1
Ba Ba3 1 0.75000000 0.78718333 0.57333965 1
Ti Ti4 1 0.75000000 0.28309884 0.20736682 1
Ti Ti5 1 0.25000000 0.71690116 0.79263318 1
S S6 1 0.49632056 0.49811020 0.26962508 1
S S7 1 0.75000000 0.12085902 0.94441109 1
S S8 1 0.25000000 0.87914098 0.05558891 1
S S9 1 0.00367944 0.49811020 0.26962508 1
S S10 1 0.25000000 0.92215498 0.64088916 1
S S11 1 0.99632056 0.50188980 0.73037492 1
S S12 1 0.50367944 0.50188980 0.73037492 1
S S13 1 0.75000000 0.07784502 0.35911084 1
| 0
| null | null | -0.000032
| 1,855.782298
| 34.549625
|
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2.2846249769438205,
2.3645574337958752,
5.720378111755671,
4.122815682238006,
4.267061144821674,
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[
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[
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16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002182968>
|
Ba3Ti2S7
|
I4/mmm
|
Ba-S-Ti
| 12
|
# generated using pymatgen
data_Ba3Ti2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81234195
_cell_length_b 4.81234195
_cell_length_c 13.19306766
_cell_angle_alpha 100.49002319
_cell_angle_beta 100.49002319
_cell_angle_gamma 90.00507447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ti2S7
_chemical_formula_sum 'Ba3 Ti2 S7'
_cell_volume 295.23120752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31863864 0.31863864 0.13739098 1
Ba Ba1 1 0.68136136 0.68136136 0.86260902 1
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1
Ti Ti3 1 0.09770406 0.09770406 0.69733382 1
Ti Ti4 1 0.90229594 0.90229594 0.30266618 1
S S5 1 0.00000000 0.00000000 0.50000000 1
S S6 1 0.19365899 0.19365899 0.88810722 1
S S7 1 0.80634101 0.80634101 0.11189278 1
S S8 1 0.59515629 0.09550066 0.69029825 1
S S9 1 0.09550066 0.59515629 0.69029825 1
S S10 1 0.90449934 0.40484371 0.30970175 1
S S11 1 0.40484371 0.90449934 0.30970175 1
| 0.045868
| null | null | -0
| 1,809.942636
| 62.388218
|
[
2.36168353,
2.391523913157566,
-0.4529910026220436,
2.36168353,
3.2453247830531224,
4.054571502833913,
2.36168353,
1.5377230432620093,
8.118265821922,
-2.6372642421973374e-16,
4.3069793576948125,
9.659478202137445,
-2.915078631354282e-17,
0.4760684686203195,
2.513359122618467,
-1.1891820487992e-16,
1.942081667346299,
10.253039874508618,
-2.3615491968854953e-16,
3.856702517868332,
7.282283326122033,
0,
0,
0,
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2.840966158968832,
1.9197974502472943,
2.36168353,
0.4592378799290819,
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2.3616835299999996,
4.32380994638605,
9.748333600786008,
-5.672229084472706e-17,
0.9263453084468,
4.89055399863388
] |
[
4.72336706,
0,
2.892228175613522e-16,
-2.928772105332766e-16,
4.783047826315132,
-0.9059820052440876,
0,
0,
13.07881933
] |
[
56,
56,
56,
22,
22,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003350126>
|
Ba3Ti2S7
|
Cmmm
|
Ba-S-Ti
| 12
|
# generated using pymatgen
data_Ba3Ti2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72336706
_cell_length_b 4.86809510
_cell_length_c 13.07881933
_cell_angle_alpha 100.72562501
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ti2S7
_chemical_formula_sum 'Ba3 Ti2 S7'
_cell_volume 295.47787076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Ba Ba1 1 0.50000000 0.67850561 0.35701123 1
Ba Ba2 1 0.50000000 0.32149439 0.64298877 1
Ti Ti3 1 0.00000000 0.90046755 0.80093511 1
Ti Ti4 1 0.00000000 0.09953245 0.19906489 1
S S5 1 0.00000000 0.40603434 0.81206869 1
S S6 1 0.00000000 0.80632740 0.61265480 1
S S7 1 0.00000000 0.00000000 0.00000000 1
S S8 1 1.00000000 0.59396566 0.18793131 1
S S9 1 0.50000000 0.09601365 0.19202730 1
S S10 1 0.50000000 0.90398635 0.80797270 1
S S11 1 0.00000000 0.19367260 0.38734520 1
| 0.099266
| null | null | 0
| 1,809.942636
| 57.480026
|
[
3.516858057122934,
4.797129187628133,
0.4273705083604578,
1.7181153331934251,
1.6827881315939766,
2.915920996495893,
3.0672342151479266,
1.1547140589319994e-16,
-0.859601258105254,
-0.6642644401245946,
4.785327832608019,
-2.3702322436651895,
5.899237830440954,
1.6945894866140896,
-2.558553712502469,
-0.15524809624448357,
2.5645345217137825,
5.221118838543998,
5.390221486560841,
3.9153827975083257,
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5.872197495848785,
3.6205003312053243,
5.367121389429709,
0.6077198233733238,
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2.0787363455393515,
2.114762488598979,
-0.17552911599011395,
1.5992456728101225,
5.5689893342460906,
-1.886450526786033,
3.635727717506236,
0.9109279849760183,
5.229742031642384,
3.156237044777006,
4.365154830623131,
3.5188206208464656
] |
[
6.134468430295853,
0,
-1.719202516210508,
-0.8994950399794946,
6.479917319222109,
-3.2095834399571506,
0,
0,
8.27207746102401
] |
[
56,
56,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm003353767>
|
Ba2Ti3S8
|
C2/m
|
Ba-S-Ti
| 13
|
# generated using pymatgen
data_Ba2Ti3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37082100
_cell_length_b 7.28696409
_cell_length_c 8.27207746
_cell_angle_alpha 116.13294767
_cell_angle_beta 105.65568180
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Ti3S8
_chemical_formula_sum 'Ba2 Ti3 S8'
_cell_volume 328.82209594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31815434 0.25969284 0.51938568 1
Ba Ba1 1 0.68184566 0.74030716 0.48061432 1
Ti Ti2 1 0.50000000 1.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.73848594 0.00000000 1
Ti Ti4 1 0.00000000 0.26151406 0.00000000 1
S S5 1 0.96727639 0.60423345 0.20846690 1
S S6 1 0.03272361 0.39576655 0.79153310 1
S S7 1 0.88866390 0.09378512 0.18757024 1
S S8 1 0.11133610 0.90621488 0.81242976 1
S S9 1 0.61328478 0.14057710 0.81422070 1
S S10 1 0.61328478 0.67364360 0.81422070 1
S S11 1 0.38671522 0.32635640 0.18577930 1
S S12 1 0.38671522 0.85942290 0.18577930 1
| 0.081482
| null | null | 0.000025
| 1,656.827535
| 25.802652
|
[
4.9471156374604535,
3.4981390145622964,
8.568655635,
1.6490385458201506,
1.1660463381874306,
2.8562185449999995,
2.357297303172813,
3.6625562124320767,
4.082958697640409,
4.23885688010779,
1.0016291403176503,
4.08295869764041,
5.179636668575278,
3.6625562124320763,
5.712437090000001,
4.23885688010779,
1.0016291403176503,
7.341915482359591,
2.357297303172814,
3.6625562124320767,
7.341915482359591,
1.4165175147053268,
1.0016291403176514,
5.712437090000001,
0,
0,
0
] |
[
4.947115637460454,
0,
2.856218545,
1.6490385458201502,
4.664185352749729,
2.8562185450000004,
0,
0,
5.71243709
] |
[
56,
56,
1,
1,
1,
1,
1,
1,
44
] |
[
1,
1,
1
] |
mp-697038
|
Ba2H6Ru
|
Fm-3m
|
Ba-H-Ru
| 9
|
# generated using pymatgen
data_Ba2H6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71243709
_cell_length_b 5.71243709
_cell_length_c 5.71243709
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2H6Ru
_chemical_formula_sum 'Ba2 H6 Ru1'
_cell_volume 131.81028284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
H H2 1 0.78525100 0.21474900 0.21474900 1
H H3 1 0.78525100 0.21474900 0.78525100 1
H H4 1 0.78525100 0.78525100 0.21474900 1
H H5 1 0.21474900 0.78525100 0.78525100 1
H H6 1 0.21474900 0.78525100 0.21474900 1
H H7 1 0.21474900 0.21474900 0.78525100 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
| 0
| 1.8699
| null | -0
| 3,833.303702
| 37.938381
|
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