ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1071459
|
mp-1071459
|
GdZrSb
|
# generated using pymatgen
data_GdZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93712160
_cell_length_b 8.93712160
_cell_length_c 8.93712160
_cell_angle_alpha 152.06340408
_cell_angle_beta 152.06340408
_cell_angle_gamma 39.92071864
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZrSb
_chemical_formula_sum 'Gd2 Zr2 Sb2'
_cell_volume 156.37544998
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.67586000 0.67586000 0.00000000 1
Gd Gd1 1 0.32414000 0.32414000 0.00000000 1
Zr Zr2 1 0.00000000 0.50000000 0.50000000 1
Zr Zr3 1 0.50000000 0.00000000 0.50000000 1
Sb Sb4 1 0.86924900 0.86924900 0.00000000 1
Sb Sb5 1 0.13075100 0.13075100 0.00000000 1
|
# generated using pymatgen
data_GdZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31457400
_cell_length_b 4.31457400
_cell_length_c 16.80052000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZrSb
_chemical_formula_sum 'Gd4 Zr4 Sb4'
_cell_volume 312.75090010
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.82414000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.67586000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.32414000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.17586000 1.0
Zr Zr4 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr5 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb8 1 0.50000000 0.50000000 0.63075100 1.0
Sb Sb9 1 0.00000000 0.00000000 0.86924900 1.0
Sb Sb10 1 0.00000000 0.00000000 0.13075100 1.0
Sb Sb11 1 0.50000000 0.50000000 0.36924900 1.0
|
[
[
2.6547328754410966,
2.8243971634951084,
1.7355839869637237
],
[
1.273200240057818,
1.3545706160673872,
5.118590816083835
],
[
4.057461361159518,
2.089483889781248,
-1.5622100977980382
],
[
2.0934948034100604,
8.107927263008197e-18,
-0.5207366993218179
],
[
3.414351932714316,
3.632563563416921,
4.789447007052688
],
[
0.5135811827845986,
0.546404216145576,
2.0647277959948713
]
] |
[
[
4.186989606820121,
0,
-1.0414733986436358
],
[
-0.259056491321206,
4.178967779562496,
-1.041473398308805
],
[
0,
0,
8.9371216
]
] |
[
64,
64,
40,
40,
51,
51
] |
[
1,
1,
1
] | -0.881411
| 0
| 0
| 139
| 139
|
[
"Gd",
"Sb",
"Zr"
] |
mp-753879
|
mp-753879
|
Pr2S2O
|
# generated using pymatgen
data_Pr2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27930100
_cell_length_b 7.17555500
_cell_length_c 8.63732864
_cell_angle_alpha 81.38011354
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2S2O
_chemical_formula_sum 'Pr8 S8 O4'
_cell_volume 446.05775607
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.44408900 0.24723200 0.13605000 1
Pr Pr1 1 0.05591100 0.74723200 0.13605000 1
Pr Pr2 1 0.86068500 0.31452500 0.42068300 1
Pr Pr3 1 0.63931500 0.81452500 0.42068300 1
Pr Pr4 1 0.36068500 0.18547500 0.57931700 1
Pr Pr5 1 0.13931500 0.68547500 0.57931700 1
Pr Pr6 1 0.94408900 0.25276800 0.86395000 1
Pr Pr7 1 0.55591100 0.75276800 0.86395000 1
S S8 1 0.77511400 0.47188500 0.07851900 1
S S9 1 0.72488600 0.97188500 0.07851900 1
S S10 1 0.14025600 0.06782400 0.32128600 1
S S11 1 0.35974400 0.56782400 0.32128600 1
S S12 1 0.64025600 0.43217600 0.67871400 1
S S13 1 0.85974400 0.93217600 0.67871400 1
S S14 1 0.27511400 0.02811500 0.92148100 1
S S15 1 0.22488600 0.52811500 0.92148100 1
O O16 1 0.58500300 0.14828600 0.38199700 1
O O17 1 0.91499700 0.64828600 0.38199700 1
O O18 1 0.08500300 0.35171400 0.61800300 1
O O19 1 0.41499700 0.85171400 0.61800300 1
|
# generated using pymatgen
data_Pr2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17555500
_cell_length_b 7.27930100
_cell_length_c 8.63732864
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.61988646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2S2O
_chemical_formula_sum 'Pr8 S8 O4'
_cell_volume 446.05775630
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.24723200 0.44408900 0.86395000 1.0
Pr Pr1 1 0.74723200 0.05591100 0.86395000 1.0
Pr Pr2 1 0.31452500 0.86068500 0.57931700 1.0
Pr Pr3 1 0.81452500 0.63931500 0.57931700 1.0
Pr Pr4 1 0.18547500 0.36068500 0.42068300 1.0
Pr Pr5 1 0.68547500 0.13931500 0.42068300 1.0
Pr Pr6 1 0.25276800 0.94408900 0.13605000 1.0
Pr Pr7 1 0.75276800 0.55591100 0.13605000 1.0
S S8 1 0.47188500 0.77511400 0.92148100 1.0
S S9 1 0.97188500 0.72488600 0.92148100 1.0
S S10 1 0.06782400 0.14025600 0.67871400 1.0
S S11 1 0.56782400 0.35974400 0.67871400 1.0
S S12 1 0.43217600 0.64025600 0.32128600 1.0
S S13 1 0.93217600 0.85974400 0.32128600 1.0
S S14 1 0.02811500 0.27511400 0.07851900 1.0
S S15 1 0.52811500 0.22488600 0.07851900 1.0
O O16 1 0.14828600 0.58500300 0.61800300 1.0
O O17 1 0.64828600 0.91499700 0.61800300 1.0
O O18 1 0.35171400 0.08500300 0.38199700 1.0
O O19 1 0.85171400 0.41499700 0.38199700 1.0
|
[
[
1.7539881522042737,
3.232657501789,
7.196331572069945
],
[
5.301239624918715,
0.406992998211,
6.65860080409077
],
[
2.231398538911019,
6.265185181184999,
4.665491776141581
],
[
5.778650011625462,
4.653766318815,
4.1277610081624045
],
[
1.315852933803422,
2.625534681185,
3.4341060958792453
],
[
4.863104406517863,
1.0141158188149997,
2.8963753279000706
],
[
1.7932633205101676,
6.8723080017889995,
0.9032662999508793
],
[
5.34051479322461,
4.046643498211001,
0.3655355319717049
],
[
3.347789522403708,
5.642288115313999,
7.4516400656201345
],
[
6.895040995118151,
5.276663384686001,
6.913909297640958
],
[
0.48117756777076853,
1.0209656410559997,
5.789333767354121
],
[
4.028429040485211,
2.618684858944,
5.251602999374945
],
[
3.0660739049436727,
4.660616141056001,
2.310264104666704
],
[
6.613325377658114,
6.258335358944,
1.7725333366875282
],
[
0.19946195031073294,
2.0026376153139998,
0.6479578064006911
],
[
3.746713423025175,
1.6370128846860001,
0.11022703842151507
],
[
1.0520154637658672,
4.258412922903,
5.178419122184801
],
[
4.599266936480309,
6.660538577097,
4.640688354205626
],
[
2.4952360089485746,
0.618762422903,
2.921178749836025
],
[
6.0424874816630165,
3.0208880770969997,
2.3834479818568504
]
] |
[
[
7.094502945428884,
0,
-1.0754615359583501
],
[
-4.457286334840064e-16,
7.279301,
4.457286334840064e-16
],
[
0,
0,
8.63732864
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.881687
| 2.3612
| 0.007053
| 14
| 14
|
[
"O",
"Pr",
"S"
] |
mp-22050
|
mp-22050
|
Hf2In5
|
# generated using pymatgen
data_Hf2In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40791200
_cell_length_b 10.40791200
_cell_length_c 3.07569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2In5
_chemical_formula_sum 'Hf4 In10'
_cell_volume 333.17298801
_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
Hf Hf0 1 0.31999600 0.81999600 0.50000000 1
Hf Hf1 1 0.81999600 0.68000400 0.50000000 1
Hf Hf2 1 0.18000400 0.31999600 0.50000000 1
Hf Hf3 1 0.68000400 0.18000400 0.50000000 1
In In4 1 0.43838400 0.29172200 0.00000000 1
In In5 1 0.56161600 0.70827800 0.00000000 1
In In6 1 0.70827800 0.43838400 0.00000000 1
In In7 1 0.29172200 0.56161600 0.00000000 1
In In8 1 0.50000000 0.00000000 0.00000000 1
In In9 1 0.00000000 0.50000000 0.00000000 1
In In10 1 0.20827800 0.06161600 0.00000000 1
In In11 1 0.06161600 0.79172200 0.00000000 1
In In12 1 0.93838400 0.20827800 0.00000000 1
In In13 1 0.79172200 0.93838400 0.00000000 1
|
# generated using pymatgen
data_Hf2In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40791200
_cell_length_b 10.40791200
_cell_length_c 3.07569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2In5
_chemical_formula_sum 'Hf4 In10'
_cell_volume 333.17298801
_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
Hf Hf0 1 0.81999600 0.31999600 0.50000000 1.0
Hf Hf1 1 0.68000400 0.81999600 0.50000000 1.0
Hf Hf2 1 0.31999600 0.18000400 0.50000000 1.0
Hf Hf3 1 0.18000400 0.68000400 0.50000000 1.0
In In4 1 0.29172200 0.43838400 0.00000000 1.0
In In5 1 0.70827800 0.56161600 0.00000000 1.0
In In6 1 0.43838400 0.70827800 0.00000000 1.0
In In7 1 0.56161600 0.29172200 0.00000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.50000000 0.00000000 0.00000000 1.0
In In10 1 0.06161600 0.20827800 0.00000000 1.0
In In11 1 0.79172200 0.06161600 0.00000000 1.0
In In12 1 0.20827800 0.93838400 0.00000000 1.0
In In13 1 0.93838400 0.79172200 0.00000000 1.0
|
[
[
1.5378449999999995,
3.330490208352,
8.534446208352
],
[
1.5378449999999992,
8.534446208352,
7.077421791648001
],
[
1.5378449999999995,
1.873465791648,
3.3304902083520003
],
[
1.5378449999999992,
7.077421791648001,
1.8734657916480004
],
[
3.0756899999999994,
4.562662094208,
3.036216904464
],
[
-3.5791832936722677e-16,
5.845249905791999,
7.371695095535999
],
[
-4.513861401519201e-16,
7.371695095535999,
4.562662094208
],
[
-1.8591466567844604e-16,
3.0362169044639997,
5.845249905792
],
[
3.0756899999999994,
5.203956,
5.069820985986592e-16
],
[
-6.373008058303663e-16,
10.407912,
5.203956000000001
],
[
3.07569,
2.1677390955359996,
0.6412939057920003
],
[
-3.926792645204378e-17,
0.6412939057919999,
8.240172904464
],
[
-5.980328793783223e-16,
9.766618094207999,
2.167739095536
],
[
-5.045650685936292e-16,
8.240172904464002,
9.766618094207999
]
] |
[
[
3.07569,
0,
1.8833169568347612e-16
],
[
-6.373008058303663e-16,
10.407912,
6.373008058303663e-16
],
[
0,
0,
10.407912
]
] |
[
72,
72,
72,
72,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.133811
| 0
| 0
| 127
| 127
|
[
"Hf",
"In"
] |
mp-6949
|
mp-6949
|
InF3
|
# generated using pymatgen
data_InF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83110822
_cell_length_b 5.83110822
_cell_length_c 5.83110827
_cell_angle_alpha 56.35197862
_cell_angle_beta 56.35197862
_cell_angle_gamma 56.35198219
_symmetry_Int_Tables_number 1
_chemical_formula_structural InF3
_chemical_formula_sum 'In2 F6'
_cell_volume 128.36741592
_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
In In0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.75000000 0.36753600 0.13246400 1
F F3 1 0.13246400 0.75000000 0.36753600 1
F F4 1 0.63246400 0.86753600 0.25000000 1
F F5 1 0.86753600 0.25000000 0.63246400 1
F F6 1 0.25000000 0.63246400 0.86753600 1
F F7 1 0.36753600 0.13246400 0.75000000 1
|
# generated using pymatgen
data_InF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50668185
_cell_length_b 5.50668185
_cell_length_c 14.66443916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InF3
_chemical_formula_sum 'In6 F18'
_cell_volume 385.10225488
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.33333333 0.66666667 0.16666667 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
In In2 1 1.00000000 0.00000000 0.50000000 1.0
In In3 1 0.66666667 0.33333333 0.33333333 1.0
In In4 1 0.66666667 0.33333333 0.83333333 1.0
In In5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.66666667 0.95086933 0.08333333 1.0
F F7 1 0.04913067 0.71579733 0.08333333 1.0
F F8 1 0.38246400 0.00000000 0.25000000 1.0
F F9 1 0.61753600 0.61753600 0.25000000 1.0
F F10 1 0.00000000 0.38246400 0.25000000 1.0
F F11 1 0.28420267 0.33333333 0.08333333 1.0
F F12 1 0.33333333 0.28420267 0.41666667 1.0
F F13 1 0.71579733 0.04913067 0.41666667 1.0
F F14 1 0.04913067 0.33333333 0.58333333 1.0
F F15 1 0.28420267 0.95086933 0.58333333 1.0
F F16 1 0.66666667 0.71579733 0.58333333 1.0
F F17 1 0.95086933 0.66666667 0.41666667 1.0
F F18 1 0.00000000 0.61753600 0.75000000 1.0
F F19 1 0.38246400 0.38246400 0.75000000 1.0
F F20 1 0.71579733 0.66666667 0.91666667 1.0
F F21 1 0.95086933 0.28420267 0.91666667 1.0
F F22 1 0.33333333 0.04913067 0.91666667 1.0
F F23 1 0.61753600 0.00000000 0.75000000 1.0
|
[
[
3.292413786461471,
2.2675700761372,
5.515706846445895
],
[
0,
0,
0
],
[
3.0820839590283415,
3.4013551142057996,
7.2790954630384
],
[
3.8698635128870045,
0.6007428051308763,
6.66787236485339
],
[
5.3057405786846115,
2.8683128812680763,
5.358006134668843
],
[
2.7149640600359364,
3.9343973471435243,
4.363541328038401
],
[
3.502743613894599,
1.1337850380686003,
3.7523182298533904
],
[
1.2790869942383298,
1.6668272710063239,
5.673407558222949
]
] |
[
[
4.854147633931205,
0,
2.6001527114458955
],
[
1.7306799389917367,
4.5351401522744,
2.600152711445895
],
[
0,
0,
5.83110827
]
] |
[
49,
49,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.834607
| 4.028
| 0
| 167
| 167
|
[
"F",
"In"
] |
mp-1079480
|
mp-1079480
|
Tb3Ni2
|
# generated using pymatgen
data_Tb3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84284795
_cell_length_b 6.84284795
_cell_length_c 9.49903509
_cell_angle_alpha 74.77372338
_cell_angle_beta 74.77372338
_cell_angle_gamma 31.06420754
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ni2
_chemical_formula_sum 'Tb6 Ni4'
_cell_volume 220.81872842
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.13134900 0.13134900 0.00234800 1
Tb Tb1 1 0.86865100 0.86865100 0.99765200 1
Tb Tb2 1 0.40323000 0.40323000 0.67324300 1
Tb Tb3 1 0.59677000 0.59677000 0.32675700 1
Tb Tb4 1 0.14410700 0.14410700 0.63206300 1
Tb Tb5 1 0.85589300 0.85589300 0.36793700 1
Ni Ni6 1 0.53514700 0.53514700 0.85622100 1
Ni Ni7 1 0.46485300 0.46485300 0.14377900 1
Ni Ni8 1 0.74373900 0.74373900 0.77303200 1
Ni Ni9 1 0.25626100 0.25626100 0.22696800 1
|
# generated using pymatgen
data_Tb3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.18590200
_cell_length_b 3.66473200
_cell_length_c 9.49903509
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.81823224
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ni2
_chemical_formula_sum 'Tb12 Ni8'
_cell_volume 441.63745691
_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
Tb Tb0 1 0.63134900 0.50000000 0.99765200 1.0
Tb Tb1 1 0.86865100 0.00000000 0.00234800 1.0
Tb Tb2 1 0.90323000 0.50000000 0.32675700 1.0
Tb Tb3 1 0.59677000 0.00000000 0.67324300 1.0
Tb Tb4 1 0.64410700 0.50000000 0.36793700 1.0
Tb Tb5 1 0.85589300 0.00000000 0.63206300 1.0
Tb Tb6 1 0.13134900 0.00000000 0.99765200 1.0
Tb Tb7 1 0.36865100 0.50000000 0.00234800 1.0
Tb Tb8 1 0.40323000 0.00000000 0.32675700 1.0
Tb Tb9 1 0.09677000 0.50000000 0.67324300 1.0
Tb Tb10 1 0.14410700 0.00000000 0.36793700 1.0
Tb Tb11 1 0.35589300 0.50000000 0.63206300 1.0
Ni Ni12 1 0.53514700 0.00000000 0.14377900 1.0
Ni Ni13 1 0.96485300 0.50000000 0.85622100 1.0
Ni Ni14 1 0.74373900 0.00000000 0.22696800 1.0
Ni Ni15 1 0.75626100 0.50000000 0.77303200 1.0
Ni Ni16 1 0.03514700 0.50000000 0.14377900 1.0
Ni Ni17 1 0.46485300 0.00000000 0.85622100 1.0
Ni Ni18 1 0.24373900 0.50000000 0.22696800 1.0
Ni Ni19 1 0.25626100 0.00000000 0.77303200 1.0
|
[
[
1.8323660005109221,
4.676916370342415,
-1.302737767066277
],
[
-6.809367283073804e-17,
1.6663681593922315,
9.00462392561404
],
[
1.832366000510922,
1.227679287884844,
6.047338676903604
],
[
6.925428769709162e-16,
5.115605241849803,
1.6545474816441592
],
[
1.8323660005109224,
4.515061122281706,
4.724803166768008
],
[
2.7923642236812734e-17,
1.8282234074529413,
2.977082991779754
],
[
7.613252385401016e-16,
5.897389687001479,
6.462453179330156
],
[
1.8323660005109208,
0.44589484273316704,
1.2394329792176062
],
[
6.564498318198471e-16,
3.2510728737486603,
6.421979729047117
],
[
1.8323660005109217,
3.0922116559859862,
1.2799064295006466
]
] |
[
[
3.664732001021843,
0,
2.2440011573921373e-16
],
[
-1.8323660005109201,
6.343284529734647,
-1.7971489314522369
],
[
0,
0,
9.49903509
]
] |
[
65,
65,
65,
65,
65,
65,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.346087
| 0
| 0.010913
| 12
| 12
|
[
"Ni",
"Tb"
] |
mp-756029
|
mp-756029
|
Zr2N2O
|
# generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52936100
_cell_length_b 5.57643377
_cell_length_c 10.32857239
_cell_angle_alpha 75.46685797
_cell_angle_beta 74.92567409
_cell_angle_gamma 60.66498797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr8 N8 O4'
_cell_volume 265.17888547
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.69219900 0.68811000 0.96203100 1
Zr Zr1 1 0.83042900 0.81659300 0.53778800 1
Zr Zr2 1 0.41200700 0.44224600 0.71278500 1
Zr Zr3 1 0.92084300 0.95277200 0.21272100 1
Zr Zr4 1 0.08698700 0.06625500 0.78794400 1
Zr Zr5 1 0.56560300 0.57969300 0.28691800 1
Zr Zr6 1 0.20091000 0.16862300 0.46367300 1
Zr Zr7 1 0.31965300 0.30908500 0.03748600 1
N N8 1 0.08405100 0.67533900 0.87355900 1
N N9 1 0.41775900 0.82880300 0.62158900 1
N N10 1 0.38386900 0.07415700 0.87450300 1
N N11 1 0.11204300 0.42465200 0.62810100 1
N N12 1 0.16985000 0.86733200 0.37678000 1
N N13 1 0.62094700 0.91967100 0.12494400 1
N N14 1 0.57749000 0.17319900 0.36986100 1
N N15 1 0.92122500 0.32669700 0.12138000 1
O O16 1 0.67952200 0.37316900 0.87593500 1
O O17 1 0.81245900 0.12914000 0.62543600 1
O O18 1 0.87293400 0.56425900 0.37881600 1
O O19 1 0.31921800 0.62020400 0.12775000 1
|
# generated using pymatgen
data_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52936100
_cell_length_b 5.57643377
_cell_length_c 10.32857239
_cell_angle_alpha 75.46685797
_cell_angle_beta 74.92567409
_cell_angle_gamma 60.66498797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr8 N8 O4'
_cell_volume 265.17888556
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.69219900 0.68811000 0.96203100 1.0
Zr Zr1 1 0.83042900 0.81659300 0.53778800 1.0
Zr Zr2 1 0.41200700 0.44224600 0.71278500 1.0
Zr Zr3 1 0.92084300 0.95277200 0.21272100 1.0
Zr Zr4 1 0.08698700 0.06625500 0.78794400 1.0
Zr Zr5 1 0.56560300 0.57969300 0.28691800 1.0
Zr Zr6 1 0.20091000 0.16862300 0.46367300 1.0
Zr Zr7 1 0.31965300 0.30908500 0.03748600 1.0
N N8 1 0.08405100 0.67533900 0.87355900 1.0
N N9 1 0.41775900 0.82880300 0.62158900 1.0
N N10 1 0.38386900 0.07415700 0.87450300 1.0
N N11 1 0.11204300 0.42465200 0.62810100 1.0
N N12 1 0.16985000 0.86733200 0.37678000 1.0
N N13 1 0.62094700 0.91967100 0.12494400 1.0
N N14 1 0.57749000 0.17319900 0.36986100 1.0
N N15 1 0.92122500 0.32669700 0.12138000 1.0
O O16 1 0.67952200 0.37316900 0.87593500 1.0
O O17 1 0.81245900 0.12914000 0.62543600 1.0
O O18 1 0.87293400 0.56425900 0.37881600 1.0
O O19 1 0.31921800 0.62020400 0.12775000 1.0
|
[
[
5.3832614261336325,
3.3089418775701716,
11.894717403511134
],
[
6.436380733348634,
3.9267831809313325,
7.891464622803324
],
[
3.2843242953645713,
2.1266458990392496,
8.57338739111637
],
[
7.2530800030385025,
4.581632545052807,
4.854566837222702
],
[
0.626917884313882,
0.3186030490741476,
8.356140605947886
],
[
4.441467744330804,
2.787592745105122,
4.588001570742367
],
[
1.4862144567039317,
0.8108641150710134,
5.31395761107721
],
[
2.464668647689192,
1.4863093113437915,
1.2793659874661618
],
[
2.1049834384208395,
3.247529462813158,
10.088521059108036
],
[
4.263042067738596,
3.9854978927145233,
8.180663055222409
],
[
2.2313772543715484,
0.35660171021344145,
9.688154741656502
],
[
1.6396408097682806,
2.04204093269089,
7.2427448148706075
],
[
3.0339232096414404,
4.170773824761581,
5.3495502667351875
],
[
5.570729609923782,
4.422458452117884,
3.4703760498991896
],
[
3.5080319402888747,
0.8328689079555247,
4.89295078675096
],
[
5.719709024251647,
1.5710008350068192,
3.035595888498828
],
[
4.543204288777957,
1.794472586521026,
10.54652597773724
],
[
4.6545009671552435,
0.6210006453465463,
7.808914455760218
],
[
6.0444851750467175,
2.7133746565169337,
5.957530707129359
],
[
3.2253463952249644,
2.982399599245078,
2.646403121827988
]
] |
[
[
5.339091625788855,
0,
1.4380311817732998
],
[
2.4524386244266365,
4.808739703783075,
1.3993501512763198
],
[
0,
0,
10.32857239
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.259993
| 1.9501
| 0.078469
| 1
| 1
|
[
"N",
"O",
"Zr"
] |
mp-1080767
|
mp-1080767
|
Eu(BiPd)2
|
# generated using pymatgen
data_Eu(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90731600
_cell_length_b 4.90731600
_cell_length_c 10.79398700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(BiPd)2
_chemical_formula_sum 'Eu2 Bi4 Pd4'
_cell_volume 259.93809993
_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 0.00000000 0.50000000 0.23915300 1
Eu Eu1 1 0.50000000 0.00000000 0.76084700 1
Bi Bi2 1 0.00000000 0.00000000 0.50000000 1
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1
Bi Bi4 1 0.00000000 0.50000000 0.87790000 1
Bi Bi5 1 0.50000000 0.00000000 0.12210000 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1
Pd Pd8 1 0.00000000 0.50000000 0.62726400 1
Pd Pd9 1 0.50000000 0.00000000 0.37273600 1
|
# generated using pymatgen
data_Eu(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90731600
_cell_length_b 4.90731600
_cell_length_c 10.79398700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(BiPd)2
_chemical_formula_sum 'Eu2 Bi4 Pd4'
_cell_volume 259.93809993
_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 0.00000000 0.50000000 0.23915300 1.0
Eu Eu1 1 0.50000000 0.00000000 0.76084700 1.0
Bi Bi2 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.87790000 1.0
Bi Bi5 1 0.50000000 0.00000000 0.12210000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.62726400 1.0
Pd Pd9 1 0.50000000 0.00000000 0.37273600 1.0
|
[
[
-1.502432207951148e-16,
2.453658,
2.581414373011
],
[
2.453658,
0,
8.212572626989001
],
[
0,
0,
5.3969935
],
[
2.453658,
2.453658,
5.3969935
],
[
-1.502432207951148e-16,
2.453658,
9.4760411873
],
[
2.453658,
0,
1.3179458127
],
[
0,
0,
0
],
[
2.453658,
2.453658,
3.004864415902296e-16
],
[
-1.502432207951148e-16,
2.453658,
6.770679461568
],
[
2.453658,
0,
4.023307538432
]
] |
[
[
4.907316,
0,
3.004864415902296e-16
],
[
-3.004864415902296e-16,
4.907316,
3.004864415902296e-16
],
[
0,
0,
10.793987
]
] |
[
63,
63,
83,
83,
83,
83,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.576572
| 0
| 0
| 129
| 129
|
[
"Bi",
"Eu",
"Pd"
] |
mp-571000
|
mp-571000
|
Th(GeOs)2
|
# generated using pymatgen
data_Th(GeOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86303817
_cell_length_b 5.86303817
_cell_length_c 5.86303817
_cell_angle_alpha 136.81194597
_cell_angle_beta 136.81194597
_cell_angle_gamma 62.72752072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(GeOs)2
_chemical_formula_sum 'Th1 Ge2 Os2'
_cell_volume 93.23648970
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.37134500 0.37134500 0.00000000 1
Ge Ge2 1 0.62865500 0.62865500 0.00000000 1
Os Os3 1 0.25000000 0.75000000 0.50000000 1
Os Os4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Th(GeOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31552000
_cell_length_b 4.31552000
_cell_length_c 10.01266401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(GeOs)2
_chemical_formula_sum 'Th2 Ge4 Os4'
_cell_volume 186.47297987
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.62865500 1.0
Ge Ge3 1 0.50000000 0.50000000 0.87134500 1.0
Ge Ge4 1 0.50000000 0.50000000 0.12865500 1.0
Ge Ge5 1 0.00000000 0.00000000 0.37134500 1.0
Os Os6 1 0.00000000 0.50000000 0.75000000 1.0
Os Os7 1 0.50000000 0.00000000 0.75000000 1.0
Os Os8 1 0.50000000 0.00000000 0.25000000 1.0
Os Os9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2566319129273442,
1.4716724472355247,
3.174856856984864
],
[
2.1273692529085877,
2.4914142975315374,
-0.4882798255283649
],
[
0.5316835663026722,
2.9723150585752975,
1.3432885156248884
],
[
2.8523175995332593,
0.9907716861917657,
1.3432885158316112
]
] |
[
[
4.012634616148553,
0,
-1.588230569065028
],
[
-0.6286334503126214,
3.9630867447670632,
-1.5882305694784733
],
[
0,
0,
5.863038170000001
]
] |
[
90,
32,
32,
76,
76
] |
[
1,
1,
1
] | -0.439983
| 0
| 0
| 139
| 139
|
[
"Ge",
"Os",
"Th"
] |
mp-1105202
|
mp-1105202
|
Ba2InBiSe5
|
# generated using pymatgen
data_Ba2InBiSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97104506
_cell_length_b 9.97104506
_cell_length_c 13.42813400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.63018595
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2InBiSe5
_chemical_formula_sum 'Ba4 In2 Bi2 Se10'
_cell_volume 572.01372928
_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 0.38681500 0.61318500 0.14588100 1
Ba Ba1 1 0.61318500 0.38681500 0.64588100 1
Ba Ba2 1 0.62815000 0.37185000 0.01975500 1
Ba Ba3 1 0.37185000 0.62815000 0.51975500 1
In In4 1 0.94079700 0.05920300 0.88827600 1
In In5 1 0.05920300 0.94079700 0.38827600 1
Bi Bi6 1 0.28267900 0.71732100 0.80898800 1
Bi Bi7 1 0.71732100 0.28267900 0.30898800 1
Se Se8 1 0.78345900 0.21654100 0.66361200 1
Se Se9 1 0.21654100 0.78345900 0.16361200 1
Se Se10 1 0.00339300 0.99660700 0.05747800 1
Se Se11 1 0.99660700 0.00339300 0.55747800 1
Se Se12 1 0.45412000 0.54588000 0.77607800 1
Se Se13 1 0.54588000 0.45412000 0.27607800 1
Se Se14 1 0.14178000 0.85822000 0.83025300 1
Se Se15 1 0.85822000 0.14178000 0.33025300 1
Se Se16 1 0.81252700 0.18747300 0.96409800 1
Se Se17 1 0.18747300 0.81252700 0.46409800 1
|
# generated using pymatgen
data_Ba2InBiSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37906800
_cell_length_b 19.45535201
_cell_length_c 13.42813400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2InBiSe5
_chemical_formula_sum 'Ba8 In4 Bi4 Se20'
_cell_volume 1144.02745957
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.11318500 0.85411900 1.0
Ba Ba1 1 0.00000000 0.38681500 0.35411900 1.0
Ba Ba2 1 0.00000000 0.37185000 0.98024500 1.0
Ba Ba3 1 0.50000000 0.12815000 0.48024500 1.0
Ba Ba4 1 0.00000000 0.61318500 0.85411900 1.0
Ba Ba5 1 0.50000000 0.88681500 0.35411900 1.0
Ba Ba6 1 0.50000000 0.87185000 0.98024500 1.0
Ba Ba7 1 0.00000000 0.62815000 0.48024500 1.0
In In8 1 0.00000000 0.05920300 0.11172400 1.0
In In9 1 0.50000000 0.44079700 0.61172400 1.0
In In10 1 0.50000000 0.55920300 0.11172400 1.0
In In11 1 0.00000000 0.94079700 0.61172400 1.0
Bi Bi12 1 0.50000000 0.21732100 0.19101200 1.0
Bi Bi13 1 0.00000000 0.28267900 0.69101200 1.0
Bi Bi14 1 0.00000000 0.71732100 0.19101200 1.0
Bi Bi15 1 0.50000000 0.78267900 0.69101200 1.0
Se Se16 1 0.00000000 0.21654100 0.33638800 1.0
Se Se17 1 0.50000000 0.28345900 0.83638800 1.0
Se Se18 1 0.50000000 0.49660700 0.94252200 1.0
Se Se19 1 0.00000000 0.00339300 0.44252200 1.0
Se Se20 1 0.50000000 0.04588000 0.22392200 1.0
Se Se21 1 0.00000000 0.45412000 0.72392200 1.0
Se Se22 1 0.50000000 0.35822000 0.16974700 1.0
Se Se23 1 0.00000000 0.14178000 0.66974700 1.0
Se Se24 1 0.00000000 0.18747300 0.03590200 1.0
Se Se25 1 0.50000000 0.31252700 0.53590200 1.0
Se Se26 1 0.50000000 0.71654100 0.33638800 1.0
Se Se27 1 0.00000000 0.78345900 0.83638800 1.0
Se Se28 1 0.00000000 0.99660700 0.94252200 1.0
Se Se29 1 0.50000000 0.50339300 0.44252200 1.0
Se Se30 1 0.00000000 0.54588000 0.22392200 1.0
Se Se31 1 0.50000000 0.95412000 0.72392200 1.0
Se Se32 1 0.00000000 0.85822000 0.16974700 1.0
Se Se33 1 0.50000000 0.64178000 0.66974700 1.0
Se Se34 1 0.50000000 0.68747300 0.03590200 1.0
Se Se35 1 0.00000000 0.81252700 0.53590200 1.0
|
[
[
2.1895340009531186,
2.2020540171234866,
11.469224383946
],
[
-1.9765578382571435e-15,
7.525621987309464,
4.755157383946001
],
[
-2.4308674724957568e-15,
7.234472644496786,
13.162861212830002
],
[
2.1895340009531186,
2.493203359936165,
6.448794212830001
],
[
-8.052924925259776e-16,
1.151815204980888,
1.5002448430160007
],
[
2.1895340009531177,
8.575860799452062,
8.214311843016
],
[
2.189534000953119,
4.228056553918746,
2.564934731607999
],
[
-1.4737910951200678e-15,
5.499619450514205,
9.279001731608
],
[
-1.3725084627684533e-15,
4.212881379351832,
4.5170631399920005
],
[
2.189534000953118,
5.5147946250811195,
11.231130139992
],
[
2.1895340009531177,
9.661663995066869,
12.656311713948002
],
[
-5.035819469687245e-16,
0.0660120093660816,
5.942244713948
],
[
2.1895340009531186,
0.8926115501667674,
3.0068546215480003
],
[
-2.4581217417921443e-15,
8.835064454266183,
9.720921621548001
],
[
2.1895340009531172,
6.969296196615944,
2.279385462098
],
[
-1.0070168531902836e-15,
2.758379807817009,
8.993452462098
],
[
-1.5341518719097427e-15,
3.647353207158117,
0.4820968668680003
],
[
2.189534000953118,
6.0803227972748335,
7.196163866868
]
] |
[
[
4.379068001906239,
0,
1.2404890050122707e-15
],
[
-2.189534000953122,
9.72767600443295,
6.105504208441514e-16
],
[
0,
0,
13.428134
]
] |
[
56,
56,
56,
56,
49,
49,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.470959
| 1.1294
| 0
| 36
| 36
|
[
"Ba",
"Bi",
"In",
"Se"
] |
mp-1102430
|
mp-1102430
|
SbTeIr
|
# generated using pymatgen
data_SbTeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48996000
_cell_length_b 6.48996000
_cell_length_c 6.48996000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeIr
_chemical_formula_sum 'Sb4 Te4 Ir4'
_cell_volume 273.35439462
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.87357700 0.37357700 0.12642300 1
Sb Sb1 1 0.37357700 0.12642300 0.87357700 1
Sb Sb2 1 0.12642300 0.87357700 0.37357700 1
Sb Sb3 1 0.62642300 0.62642300 0.62642300 1
Te Te4 1 0.12708400 0.62708400 0.87291600 1
Te Te5 1 0.62708400 0.87291600 0.12708400 1
Te Te6 1 0.87291600 0.12708400 0.62708400 1
Te Te7 1 0.37291600 0.37291600 0.37291600 1
Ir Ir8 1 0.49740000 0.99740000 0.50260000 1
Ir Ir9 1 0.99740000 0.50260000 0.49740000 1
Ir Ir10 1 0.50260000 0.49740000 0.99740000 1
Ir Ir11 1 0.00260000 0.00260000 0.00260000 1
|
# generated using pymatgen
data_SbTeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48996000
_cell_length_b 6.48996000
_cell_length_c 6.48996000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbTeIr
_chemical_formula_sum 'Sb4 Te4 Ir4'
_cell_volume 273.35439462
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.87357700 0.37357700 0.12642300 1.0
Sb Sb1 1 0.37357700 0.12642300 0.87357700 1.0
Sb Sb2 1 0.12642300 0.87357700 0.37357700 1.0
Sb Sb3 1 0.62642300 0.62642300 0.62642300 1.0
Te Te4 1 0.12708400 0.62708400 0.87291600 1.0
Te Te5 1 0.62708400 0.87291600 0.12708400 1.0
Te Te6 1 0.87291600 0.12708400 0.62708400 1.0
Te Te7 1 0.37291600 0.37291600 0.37291600 1.0
Ir Ir8 1 0.49740000 0.99740000 0.50260000 1.0
Ir Ir9 1 0.99740000 0.50260000 0.49740000 1.0
Ir Ir10 1 0.50260000 0.49740000 0.99740000 1.0
Ir Ir11 1 0.00260000 0.00260000 0.00260000 1.0
|
[
[
5.66947978692,
2.42449978692,
0.8204802130800005
],
[
2.42449978692,
0.8204802130800001,
5.66947978692
],
[
0.8204802130799997,
5.66947978692,
2.4244997869200002
],
[
4.06546021308,
4.06546021308,
4.06546021308
],
[
0.8247700766399998,
4.06975007664,
5.665189923360001
],
[
4.06975007664,
5.66518992336,
0.8247700766400006
],
[
5.66518992336,
0.82477007664,
4.06975007664
],
[
2.4202099233600003,
2.4202099233600003,
2.4202099233600003
],
[
3.2281061039999996,
6.473086104,
3.2618538960000008
],
[
6.473086104,
3.2618538960000003,
3.2281061040000005
],
[
3.2618538960000003,
3.228106104,
6.473086104
],
[
0.016873896,
0.016873896,
0.016873896000000003
]
] |
[
[
6.48996,
0,
3.973954370297178e-16
],
[
-3.973954370297178e-16,
6.48996,
3.973954370297178e-16
],
[
0,
0,
6.48996
]
] |
[
51,
51,
51,
51,
52,
52,
52,
52,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.62005
| 0.9669
| 0
| 198
| 198
|
[
"Ir",
"Sb",
"Te"
] |
mp-9851
|
mp-9851
|
HoP5
|
# generated using pymatgen
data_HoP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40703400
_cell_length_b 4.94189900
_cell_length_c 5.34410603
_cell_angle_alpha 77.74536990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoP5
_chemical_formula_sum 'Ho2 P10'
_cell_volume 242.77910512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.99648500 0.34667500 1
Ho Ho1 1 0.75000000 0.00351500 0.65332500 1
P P2 1 0.25000000 0.72570700 0.89227900 1
P P3 1 0.75000000 0.27429300 0.10772100 1
P P4 1 0.40709200 0.38371500 0.95586100 1
P P5 1 0.90709200 0.61628500 0.04413900 1
P P6 1 0.59290800 0.61628500 0.04413900 1
P P7 1 0.09290800 0.38371500 0.95586100 1
P P8 1 0.47137400 0.28492000 0.59481800 1
P P9 1 0.97137400 0.71508000 0.40518200 1
P P10 1 0.52862600 0.71508000 0.40518200 1
P P11 1 0.02862600 0.28492000 0.59481800 1
|
# generated using pymatgen
data_HoP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94189900
_cell_length_b 9.40703400
_cell_length_c 5.34410603
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.25463010
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoP5
_chemical_formula_sum 'Ho2 P10'
_cell_volume 242.77910515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00351500 0.75000000 0.34667500 1.0
Ho Ho1 1 0.99648500 0.25000000 0.65332500 1.0
P P2 1 0.27429300 0.75000000 0.89227900 1.0
P P3 1 0.72570700 0.25000000 0.10772100 1.0
P P4 1 0.61628500 0.59290800 0.95586100 1.0
P P5 1 0.38371500 0.09290800 0.04413900 1.0
P P6 1 0.38371500 0.40709200 0.04413900 1.0
P P7 1 0.61628500 0.90709200 0.95586100 1.0
P P8 1 0.71508000 0.52862600 0.59481800 1.0
P P9 1 0.28492000 0.02862600 0.40518200 1.0
P P10 1 0.28492000 0.47137400 0.40518200 1.0
P P11 1 0.71508000 0.97137400 0.59481800 1.0
|
[
[
-0.37587030448796005,
1.8104529863629406,
7.0552755
],
[
4.183447304133274,
3.4118820143234103,
2.3517585000000003
],
[
0.34339660225252117,
4.659779852077417,
7.0552755
],
[
3.4641803973927936,
0.5625551486089344,
2.3517585000000003
],
[
1.9613640636339695,
4.991826356091056,
5.577505714872
],
[
1.8462129360113448,
0.23050864459529485,
0.873988714872001
],
[
1.8462129360113448,
0.23050864459529485,
3.829528285128
],
[
1.9613640636339695,
4.991826356091056,
8.533045285128
],
[
2.859137993313026,
3.1063388604382536,
4.972802755284
],
[
0.9484390063322875,
2.1159961402480967,
0.26928575528400056
],
[
0.9484390063322874,
2.115996140248097,
4.434231244716
],
[
2.859137993313026,
3.1063388604382536,
9.137748244715999
]
] |
[
[
4.941899,
0,
3.026040396029753e-16
],
[
-1.134322000354686,
5.222335000686351,
3.2723211719717844e-16
],
[
0,
0,
9.407034
]
] |
[
67,
67,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.528882
| 0.1632
| 0.008038
| 11
| 11
|
[
"Ho",
"P"
] |
mp-1216698
|
mp-1216698
|
TiSeS
|
# generated using pymatgen
data_TiSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48661374
_cell_length_b 3.48661374
_cell_length_c 6.46128600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999512
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSeS
_chemical_formula_sum 'Ti1 Se1 S1'
_cell_volume 68.02323676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333300 0.66666700 0.98532400 1
Se Se1 1 0.66666700 0.33333300 0.23590100 1
S S2 1 0.00000000 0.00000000 0.77877500 1
|
# generated using pymatgen
data_TiSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48661374
_cell_length_b 3.48661374
_cell_length_c 6.46128600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSeS
_chemical_formula_sum 'Ti1 Se1 S1'
_cell_volume 68.02323331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.98532400 1.0
Se Se1 1 0.66666667 0.33333333 0.23590100 1.0
S S2 1 0.00000000 0.00000000 0.77877500 1.0
|
[
[
1.743306998588361,
1.0064986659277813,
0.0948258333360016
],
[
5.371031768535624e-16,
2.012997331855563,
4.937062171314
],
[
0,
0,
1.429397995350001
]
] |
[
[
3.4866139971767214,
0,
9.876773611044309e-16
],
[
-1.74330699858836,
3.019495997783344,
2.1349351782770912e-16
],
[
0,
0,
6.461286
]
] |
[
22,
34,
16
] |
[
1,
1,
1
] | -1.524383
| 0
| 0
| 156
| 156
|
[
"S",
"Se",
"Ti"
] |
mp-1205952
|
mp-1205952
|
Er3(In2Co)2
|
# generated using pymatgen
data_Er3(In2Co)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91365588
_cell_length_b 7.91365588
_cell_length_c 3.52386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3(In2Co)2
_chemical_formula_sum 'Er3 In4 Co2'
_cell_volume 191.11931977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.70962500 0.95723100 0.50000000 1
Er Er1 1 0.24760600 0.29037500 0.50000000 1
Er Er2 1 0.04276900 0.75239400 0.50000000 1
In In3 1 0.92447300 0.33610800 0.00000000 1
In In4 1 0.41163600 0.07552700 0.00000000 1
In In5 1 0.66389200 0.58836400 0.00000000 1
In In6 1 0.33333300 0.66666700 0.00000000 1
Co Co7 1 0.66666700 0.33333300 0.50000000 1
Co Co8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er3(In2Co)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91365588
_cell_length_b 7.91365588
_cell_length_c 3.52386800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3(In2Co)2
_chemical_formula_sum 'Er3 In4 Co2'
_cell_volume 191.11931768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.70962500 0.95723100 0.50000000 1.0
Er Er1 1 0.24760600 0.29037500 0.50000000 1.0
Er Er2 1 0.04276900 0.75239400 0.50000000 1.0
In In3 1 0.92447300 0.33610800 0.00000000 1.0
In In4 1 0.41163500 0.07552700 0.00000000 1.0
In In5 1 0.66389200 0.58836500 0.00000000 1.0
In In6 1 0.33333333 0.66666667 0.00000000 1.0
Co Co7 1 0.66666667 0.33333333 0.50000000 1.0
Co Co8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.7619340000000006,
1.9900638927644563,
0.8105047314019415
],
[
1.7619340000000019,
5.156477425854912,
-2.638634539154246
],
[
1.7619340000000023,
6.5603128717514,
1.828129578091767
],
[
1.9817390905481877e-16,
0.5176187882180666,
2.958690385666635
],
[
1.5437975005909061e-15,
4.032309779431654,
2.925749734176923
],
[
8.819076121730904e-16,
2.3034916741085687,
5.9860317148424675
],
[
1.7492544304669739e-15,
4.568951396790256,
-7.655351300860843e-8
],
[
1.7619340000000008,
2.2844756983951275,
3.956827901723243
],
[
0,
0,
0
]
] |
[
[
3.523868,
0,
2.1577468334088924e-16
],
[
2.623881645700461e-15,
6.853427095185384,
-3.95682805483027
],
[
0,
0,
7.91365588
]
] |
[
68,
68,
68,
49,
49,
49,
49,
27,
27
] |
[
1,
1,
1
] | -0.372633
| 0
| 0
| 174
| 174
|
[
"Co",
"Er",
"In"
] |
mp-1113288
|
mp-1113288
|
Rb2ErCuCl6
|
# generated using pymatgen
data_Rb2ErCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32591900
_cell_length_b 7.32591900
_cell_length_c 7.32591900
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ErCuCl6
_chemical_formula_sum 'Rb2 Er1 Cu1 Cl6'
_cell_volume 278.01699117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Er Er2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74760300 0.25239700 0.25239700 1
Cl Cl5 1 0.25239700 0.25239700 0.74760300 1
Cl Cl6 1 0.25239700 0.74760300 0.74760300 1
Cl Cl7 1 0.25239700 0.74760300 0.25239700 1
Cl Cl8 1 0.74760300 0.25239700 0.74760300 1
Cl Cl9 1 0.74760300 0.74760300 0.25239700 1
|
# generated using pymatgen
data_Rb2ErCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36041401
_cell_length_b 10.36041401
_cell_length_c 10.36041401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ErCuCl6
_chemical_formula_sum 'Rb8 Er4 Cu4 Cl24'
_cell_volume 1112.06796683
_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
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Er Er8 1 0.00000000 0.00000000 0.00000000 1.0
Er Er9 1 0.00000000 0.50000000 0.50000000 1.0
Er Er10 1 0.50000000 0.00000000 0.50000000 1.0
Er Er11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25239700 0.00000000 1.0
Cl Cl17 1 0.75239700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74760300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75239700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24760300 1.0
Cl Cl21 1 0.74760300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75239700 0.50000000 1.0
Cl Cl23 1 0.75239700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24760300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25239700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74760300 1.0
Cl Cl27 1 0.74760300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25239700 0.50000000 1.0
Cl Cl29 1 0.25239700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74760300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25239700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74760300 1.0
Cl Cl33 1 0.24760300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75239700 0.00000000 1.0
Cl Cl35 1 0.25239700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24760300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75239700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24760300 1.0
Cl Cl39 1 0.24760300 0.50000000 0.00000000 1.0
|
[
[
2.1148106533556974,
1.4953969539133671,
3.662959500000004
],
[
6.344431960067091,
4.486190861740099,
10.988878500000002
],
[
0,
0,
0
],
[
4.229621306711394,
2.9907939078267325,
7.3259190000000025
],
[
3.1823543823057325,
4.471852995745977,
5.511999477843003
],
[
2.135087457900071,
1.5097348199074878,
7.3259190000000025
],
[
5.276888231117057,
1.5097348199074878,
9.139838522157003
],
[
3.1823543823057343,
4.471852995745978,
9.139838522157003
],
[
5.276888231117055,
1.5097348199074871,
5.511999477843003
],
[
6.324155155522717,
4.471852995745978,
7.325919000000005
]
] |
[
[
6.344431960067091,
0,
3.6629595000000013
],
[
2.1148106533556974,
5.981587815653466,
3.662959500000001
],
[
0,
0,
7.325919
]
] |
[
37,
37,
68,
29,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.138553
| 2.5835
| 0.037973
| 225
| 225
|
[
"Cl",
"Cu",
"Er",
"Rb"
] |
mp-1112657
|
mp-1112657
|
Cs2NaGdCl6
|
# generated using pymatgen
data_Cs2NaGdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75679168
_cell_length_b 7.75679168
_cell_length_c 7.75679168
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGdCl6
_chemical_formula_sum 'Cs2 Na1 Gd1 Cl6'
_cell_volume 330.01325736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Gd Gd3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75616800 0.24383200 0.24383200 1
Cl Cl5 1 0.24383200 0.24383200 0.75616800 1
Cl Cl6 1 0.24383200 0.75616800 0.75616800 1
Cl Cl7 1 0.24383200 0.75616800 0.24383200 1
Cl Cl8 1 0.75616800 0.24383200 0.75616800 1
Cl Cl9 1 0.75616800 0.75616800 0.24383200 1
|
# generated using pymatgen
data_Cs2NaGdCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96975999
_cell_length_b 10.96975999
_cell_length_c 10.96975999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGdCl6
_chemical_formula_sum 'Cs8 Na4 Gd4 Cl24'
_cell_volume 1320.05302741
_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
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd12 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd13 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd14 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24383200 0.00000000 1.0
Cl Cl17 1 0.74383200 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75616800 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74383200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25616800 1.0
Cl Cl21 1 0.75616800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74383200 0.50000000 1.0
Cl Cl23 1 0.74383200 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25616800 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24383200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75616800 1.0
Cl Cl27 1 0.75616800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24383200 0.50000000 1.0
Cl Cl29 1 0.24383200 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75616800 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24383200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75616800 1.0
Cl Cl33 1 0.25616800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74383200 0.00000000 1.0
Cl Cl35 1 0.24383200 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25616800 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74383200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25616800 1.0
Cl Cl39 1 0.25616800 0.50000000 0.00000000 1.0
|
[
[
2.239192882247924,
1.5833484714221555,
3.8783958399999996
],
[
6.717578646743774,
4.750045414266473,
11.635187519999999
],
[
4.478385764495849,
3.166696942844314,
7.756791679999999
],
[
0,
0,
0
],
[
3.3311666399764763,
4.789109787753399,
5.76974986891776
],
[
2.183947515457104,
1.54428409793523,
7.75679168
],
[
5.6256048890152215,
1.5442840979352292,
9.743833491082238
],
[
3.3311666399764763,
4.789109787753399,
9.74383349108224
],
[
5.6256048890152215,
1.5442840979352292,
5.769749868917759
],
[
6.772824013534596,
4.789109787753398,
7.756791679999999
]
] |
[
[
6.717578646743775,
0,
3.878395839999999
],
[
2.2391928822479246,
6.333393885688631,
3.8783958400000005
],
[
0,
0,
7.75679168
]
] |
[
55,
55,
11,
64,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.495881
| 3.0097
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Gd",
"Na"
] |
mp-1224157
|
mp-1224157
|
K2UF6
|
# generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27186889
_cell_length_b 7.27186889
_cell_length_c 7.27186889
_cell_angle_alpha 146.81963882
_cell_angle_beta 129.63772267
_cell_angle_gamma 61.64826144
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2UF6
_chemical_formula_sum 'K2 U1 F6'
_cell_volume 160.46684240
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66749300 0.66749300 0.00000000 1
K K1 1 0.33250700 0.33250700 0.00000000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.63628500 0.86155800 0.77472800 1
F F4 1 0.19756600 0.50000000 0.69756600 1
F F5 1 0.91317000 0.13844200 0.77472800 1
F F6 1 0.08683000 0.86155800 0.22527200 1
F F7 1 0.80243400 0.50000000 0.30243400 1
F F8 1 0.36371500 0.13844200 0.22527200 1
|
# generated using pymatgen
data_K2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15258800
_cell_length_b 6.18809000
_cell_length_c 12.48935001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2UF6
_chemical_formula_sum 'K4 U2 F12'
_cell_volume 320.93368535
_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 0.33250700 1.0
K K1 1 0.50000000 0.50000000 0.16749300 1.0
K K2 1 0.50000000 0.50000000 0.83250700 1.0
K K3 1 0.00000000 0.00000000 0.66749300 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.00000000 0.77472750 0.13844250 1.0
F F7 1 0.50000000 0.19756600 0.00000000 1.0
F F8 1 0.50000000 0.27472750 0.36155750 1.0
F F9 1 0.00000000 0.22527250 0.13844250 1.0
F F10 1 0.50000000 0.80243400 0.00000000 1.0
F F11 1 0.50000000 0.72527250 0.36155750 1.0
F F12 1 0.50000000 0.27472750 0.63844250 1.0
F F13 1 0.00000000 0.69756600 0.50000000 1.0
F F14 1 0.00000000 0.77472750 0.86155750 1.0
F F15 1 0.50000000 0.72527250 0.63844250 1.0
F F16 1 0.00000000 0.30243400 0.50000000 1.0
F F17 1 0.00000000 0.22527250 0.86155750 1.0
|
[
[
1.0624618364154887,
1.8436875163383657,
3.5661896080861317
],
[
2.132844838077044,
3.701120612026949,
-0.11290201089599218
],
[
0,
0,
0
],
[
0.2656610138341083,
2.0167298884083906,
0.8916930357860055
],
[
1.3604194473247477,
4.449342565676693,
-2.7055743381775343
],
[
3.360650609143372,
0.48145568978596004,
4.00827018827872
],
[
-0.1653439346508397,
5.063352438579354,
-0.5549825910885822
],
[
1.8348872271677856,
1.0954655626886218,
-1.113006954632326
],
[
2.9296456606584242,
3.528078239956924,
2.5615945614041333
]
] |
[
[
3.979722083876129,
0,
-1.1856640554205335
],
[
-0.7844154093835969,
5.544808128365315,
-2.6329172373893273
],
[
0,
0,
7.27186889
]
] |
[
19,
19,
92,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.638716
| 0
| 0
| 71
| 71
|
[
"F",
"K",
"U"
] |
mp-867213
|
mp-867213
|
Er2OsPd
|
# generated using pymatgen
data_Er2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83833714
_cell_length_b 4.83833714
_cell_length_c 4.83833714
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2OsPd
_chemical_formula_sum 'Er2 Os1 Pd1'
_cell_volume 80.08909442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.75000000 0.75000000 1
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Os Os2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er2OsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84244200
_cell_length_b 6.84244200
_cell_length_c 6.84244200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2OsPd
_chemical_formula_sum 'Er8 Os4 Pd4'
_cell_volume 320.35637807
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.25000000 1.0
Er Er1 1 0.75000000 0.25000000 0.75000000 1.0
Er Er2 1 0.75000000 0.75000000 0.75000000 1.0
Er Er3 1 0.75000000 0.75000000 0.25000000 1.0
Er Er4 1 0.25000000 0.25000000 0.75000000 1.0
Er Er5 1 0.25000000 0.25000000 0.25000000 1.0
Er Er6 1 0.25000000 0.75000000 0.25000000 1.0
Er Er7 1 0.25000000 0.75000000 0.75000000 1.0
Os Os8 1 0.00000000 0.00000000 0.00000000 1.0
Os Os9 1 0.00000000 0.50000000 0.50000000 1.0
Os Os10 1 0.50000000 0.00000000 0.50000000 1.0
Os Os11 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3967076251045816,
0.9876214330464077,
2.4191685699999996
],
[
4.190122875313745,
2.9628642991392242,
7.25750571
],
[
0,
0,
0
],
[
2.7934152502091636,
1.9752428660928167,
4.838337139999999
]
] |
[
[
4.190122875313746,
0,
2.4191685700000005
],
[
1.3967076251045811,
3.9504857321856326,
2.41916857
],
[
0,
0,
4.838337139999999
]
] |
[
68,
68,
76,
46
] |
[
1,
1,
1
] | -0.60536
| 0
| 0.022984
| 225
| 225
|
[
"Er",
"Os",
"Pd"
] |
mp-20220
|
mp-20220
|
CaInRh
|
# generated using pymatgen
data_CaInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36485300
_cell_length_b 7.34857200
_cell_length_c 8.38801500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaInRh
_chemical_formula_sum 'Ca4 In4 Rh4'
_cell_volume 269.04924283
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.97517200 0.67636500 1
Ca Ca1 1 0.25000000 0.02482800 0.32363500 1
Ca Ca2 1 0.75000000 0.47517200 0.82363500 1
Ca Ca3 1 0.25000000 0.52482800 0.17636500 1
In In4 1 0.75000000 0.84934500 0.06648800 1
In In5 1 0.25000000 0.15065500 0.93351200 1
In In6 1 0.75000000 0.34934500 0.43351200 1
In In7 1 0.25000000 0.65065500 0.56648800 1
Rh Rh8 1 0.75000000 0.72312100 0.37554100 1
Rh Rh9 1 0.25000000 0.27687900 0.62445900 1
Rh Rh10 1 0.75000000 0.22312100 0.12445900 1
Rh Rh11 1 0.25000000 0.77687900 0.87554100 1
|
# generated using pymatgen
data_CaInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36485300
_cell_length_b 7.34857200
_cell_length_c 8.38801500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaInRh
_chemical_formula_sum 'Ca4 In4 Rh4'
_cell_volume 269.04924283
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.97517200 0.32363500 1.0
Ca Ca1 1 0.25000000 0.02482800 0.67636500 1.0
Ca Ca2 1 0.75000000 0.47517200 0.17636500 1.0
Ca Ca3 1 0.25000000 0.52482800 0.82363500 1.0
In In4 1 0.75000000 0.84934500 0.93351200 1.0
In In5 1 0.25000000 0.15065500 0.06648800 1.0
In In6 1 0.75000000 0.34934500 0.56648800 1.0
In In7 1 0.25000000 0.65065500 0.43351200 1.0
Rh Rh8 1 0.75000000 0.72312100 0.62445900 1.0
Rh Rh9 1 0.25000000 0.27687900 0.37554100 1.0
Rh Rh10 1 0.75000000 0.22312100 0.87554100 1.0
Rh Rh11 1 0.25000000 0.77687900 0.12445900 1.0
|
[
[
3.2736397499999996,
7.166121654384,
5.673359765475
],
[
1.09121325,
0.182450345616,
2.714655234525
],
[
3.27363975,
3.491835654384,
6.908662734525
],
[
1.0912132499999998,
3.8567363456159995,
1.4793522654750002
],
[
3.2736397499999996,
6.24147288534,
0.5577023413200006
],
[
1.09121325,
1.10709911466,
7.83031265868
],
[
3.27363975,
2.56718688534,
3.63630515868
],
[
1.0912132499999998,
4.78138511466,
4.75170984132
],
[
3.2736397499999996,
5.313906733212,
3.1500435411150005
],
[
1.0912132499999998,
2.034665266788,
5.237971458884999
],
[
3.27363975,
1.639620733212,
1.0439639588850003
],
[
1.0912132499999996,
5.708951266788,
7.344051041115
]
] |
[
[
4.364853,
0,
2.672701627599361e-16
],
[
-4.499702589051931e-16,
7.348572,
4.499702589051931e-16
],
[
0,
0,
8.388015
]
] |
[
20,
20,
20,
20,
49,
49,
49,
49,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.541192
| 0
| 0
| 62
| 62
|
[
"Ca",
"In",
"Rh"
] |
mp-4661
|
mp-4661
|
ScOF
|
# generated using pymatgen
data_ScOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19022300
_cell_length_b 5.23162800
_cell_length_c 5.28808369
_cell_angle_alpha 80.15798501
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScOF
_chemical_formula_sum 'Sc4 O4 F4'
_cell_volume 141.47578178
_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 0.52627900 0.30854400 0.28770900 1
Sc Sc1 1 0.02627900 0.69145600 0.21229100 1
Sc Sc2 1 0.47372100 0.69145600 0.71229100 1
Sc Sc3 1 0.97372100 0.30854400 0.78770900 1
O O4 1 0.25366700 0.45799600 0.01231700 1
O O5 1 0.75366700 0.54200400 0.48768300 1
O O6 1 0.74633300 0.54200400 0.98768300 1
O O7 1 0.24633300 0.45799600 0.51231700 1
F F8 1 0.67480400 0.05603800 0.65792800 1
F F9 1 0.17480400 0.94396200 0.84207200 1
F F10 1 0.32519600 0.94396200 0.34207200 1
F F11 1 0.82519600 0.05603800 0.15792800 1
|
# generated using pymatgen
data_ScOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23162800
_cell_length_b 5.19022300
_cell_length_c 5.28808369
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.84201499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScOF
_chemical_formula_sum 'Sc4 O4 F4'
_cell_volume 141.47578191
_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 0.69145600 0.47372100 0.28770900 1.0
Sc Sc1 1 0.30854400 0.97372100 0.21229100 1.0
Sc Sc2 1 0.30854400 0.52627900 0.71229100 1.0
Sc Sc3 1 0.69145600 0.02627900 0.78770900 1.0
O O4 1 0.54200400 0.74633300 0.01231700 1.0
O O5 1 0.45799600 0.24633300 0.48768300 1.0
O O6 1 0.45799600 0.25366700 0.98768300 1.0
O O7 1 0.54200400 0.75366700 0.51231700 1.0
F F8 1 0.94396200 0.32519600 0.65792800 1.0
F F9 1 0.05603800 0.82519600 0.84207200 1.0
F F10 1 0.05603800 0.67480400 0.34207200 1.0
F F11 1 0.94396200 0.17480400 0.15792800 1.0
|
[
[
2.4587176297829996,
3.564202042531201,
0.9030927275670818
],
[
5.053829129782999,
1.5904311409702814,
0.8466962035828282
],
[
2.7315053702169996,
1.5904311409702814,
3.4907380485828274
],
[
0.1363938702170006,
3.564202042531201,
3.547134572567082
],
[
3.873634702259,
2.7938318039905368,
-0.4195553295086741
],
[
1.2785232022589998,
2.3608013795109444,
2.1693442606585838
],
[
1.3165882977409995,
2.3608013795109444,
4.8133861056585845
],
[
3.911699797741,
2.7938318039905368,
2.224486515491326
],
[
1.6878397587079998,
4.8657778491644255,
2.6350375569305613
],
[
4.282951258708,
0.2888553343370568,
4.4028350642193494
],
[
3.5023832412919993,
0.2888553343370568,
1.7587932192193487
],
[
0.9072717412919994,
4.8657778491644255,
-0.009004288069438995
]
] |
[
[
5.190223,
0,
3.178094991905486e-16
],
[
-3.1563025144769107e-16,
5.154633183501482,
-0.8942529138500904
],
[
0,
0,
5.28808369
]
] |
[
21,
21,
21,
21,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.126556
| 4.5236
| 0
| 14
| 14
|
[
"Sc",
"O",
"F"
] |
mp-1219319
|
mp-1219319
|
Sm2CoNiO6
|
# generated using pymatgen
data_Sm2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61115400
_cell_length_b 5.34635100
_cell_length_c 9.32457166
_cell_angle_alpha 55.52049035
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CoNiO6
_chemical_formula_sum 'Sm4 Co2 Ni2 O12'
_cell_volume 230.58920156
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.56535600 0.73318400 0.75174500 1
Sm Sm1 1 0.06535600 0.26681600 0.74825500 1
Sm Sm2 1 0.43464400 0.26681600 0.24825500 1
Sm Sm3 1 0.93464400 0.73318400 0.25174500 1
Co Co4 1 0.50000000 0.50000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.97339500 0.84226400 0.75096500 1
O O9 1 0.47339500 0.15773600 0.74903500 1
O O10 1 0.02660500 0.15773600 0.24903500 1
O O11 1 0.52660500 0.84226400 0.25096500 1
O O12 1 0.80738800 0.26154000 0.95345700 1
O O13 1 0.30738800 0.73846000 0.54654300 1
O O14 1 0.20248800 0.35012400 0.45006500 1
O O15 1 0.70248800 0.64987600 0.04993500 1
O O16 1 0.19261200 0.73846000 0.04654300 1
O O17 1 0.69261200 0.26154000 0.45345700 1
O O18 1 0.79751200 0.64987600 0.54993500 1
O O19 1 0.29751200 0.35012400 0.95006500 1
|
# generated using pymatgen
data_Sm2CoNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34635100
_cell_length_b 5.61115400
_cell_length_c 9.32457166
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.47950965
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CoNiO6
_chemical_formula_sum 'Sm4 Co2 Ni2 O12'
_cell_volume 230.58920159
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.26681600 0.43464400 0.75174500 1.0
Sm Sm1 1 0.73318400 0.93464400 0.74825500 1.0
Sm Sm2 1 0.73318400 0.56535600 0.24825500 1.0
Sm Sm3 1 0.26681600 0.06535600 0.25174500 1.0
Co Co4 1 0.50000000 0.50000000 0.50000000 1.0
Co Co5 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.15773600 0.02660500 0.75096500 1.0
O O9 1 0.84226400 0.52660500 0.74903500 1.0
O O10 1 0.84226400 0.97339500 0.24903500 1.0
O O11 1 0.15773600 0.47339500 0.25096500 1.0
O O12 1 0.73846000 0.19261200 0.95345700 1.0
O O13 1 0.26154000 0.69261200 0.54654300 1.0
O O14 1 0.64987600 0.79751200 0.45006500 1.0
O O15 1 0.35012400 0.29751200 0.04993500 1.0
O O16 1 0.26154000 0.80738800 0.04654300 1.0
O O17 1 0.73846000 0.30738800 0.45345700 1.0
O O18 1 0.35012400 0.20248800 0.54993500 1.0
O O19 1 0.64987600 0.70248800 0.95006500 1.0
|
[
[
2.7536438544680855,
2.438854419176,
1.8840701388880428
],
[
5.265572489884692,
5.244431419176,
1.8888043229271305
],
[
2.592500375100432,
3.1722995808239998,
5.7557190283027895
],
[
0.08057173968382683,
0.36672258082399983,
5.7509848442637015
],
[
-1.7179204464057168e-16,
2.805577,
3.8434046444855374
],
[
2.6730721147842584,
5.611154,
7.6632992280809535
],
[
-1.7179204464057168e-16,
2.805577,
1.7179204464057168e-16
],
[
2.6730721147842593,
0,
3.8198945835954157
],
[
2.174656434405816,
0.14928475216999995,
1.8951581293222413
],
[
0.4984156803784427,
2.95486175217,
1.9247364542731757
],
[
3.1714877951627023,
5.46186924783,
5.744631037868592
],
[
4.847728549190075,
2.6562922478300006,
5.715052712917656
],
[
4.196739258643976,
1.080775594248,
0.3208562280787246
],
[
3.822477085708801,
3.886352594248,
3.4520182337364482
],
[
1.068218424654315,
4.474962648848,
4.217850328777277
],
[
1.6048536901299437,
1.669385648848,
7.288853543789215
],
[
1.149404970924542,
4.530378405752,
7.318932939112107
],
[
1.5236671438597165,
1.724801405752,
4.187770933454384
],
[
4.277925804914203,
1.136191351152,
3.4219388384135563
],
[
3.741290539438574,
3.941768351152,
0.35093562340161677
]
] |
[
[
5.346144229568519,
0,
-0.047020121780243125
],
[
-3.4358408928114336e-16,
5.611154,
3.4358408928114336e-16
],
[
0,
0,
7.686809288971075
]
] |
[
62,
62,
62,
62,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.545375
| 0.512
| 0
| 14
| 14
|
[
"Co",
"Ni",
"O",
"Sm"
] |
mp-760484
|
mp-760484
|
TmBO3
|
# generated using pymatgen
data_TmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88382294
_cell_length_b 3.88382294
_cell_length_c 8.47066400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.40480089
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmBO3
_chemical_formula_sum 'Tm2 B2 O6'
_cell_volume 116.35561242
_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 0.06417200 0.06417200 0.00000000 1
Tm Tm1 1 0.06417200 0.06417200 0.50000000 1
B B2 1 0.49584200 0.76404000 0.25000000 1
B B3 1 0.76404000 0.49584200 0.75000000 1
O O4 1 0.32619700 0.67092000 0.10157200 1
O O5 1 0.32619700 0.67092000 0.39842800 1
O O6 1 0.87835400 0.98467400 0.25000000 1
O O7 1 0.67092000 0.32619700 0.60157200 1
O O8 1 0.67092000 0.32619700 0.89842800 1
O O9 1 0.98467400 0.87835400 0.75000000 1
|
# generated using pymatgen
data_TmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20752400
_cell_length_b 6.52940000
_cell_length_c 8.47066400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmBO3
_chemical_formula_sum 'Tm4 B4 O12'
_cell_volume 232.71122463
_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 0.06417200 0.00000000 0.00000000 1.0
Tm Tm1 1 0.06417200 0.00000000 0.50000000 1.0
Tm Tm2 1 0.56417200 0.50000000 0.00000000 1.0
Tm Tm3 1 0.56417200 0.50000000 0.50000000 1.0
B B4 1 0.62994100 0.86590100 0.25000000 1.0
B B5 1 0.62994100 0.13409900 0.75000000 1.0
B B6 1 0.12994100 0.36590100 0.25000000 1.0
B B7 1 0.12994100 0.63409900 0.75000000 1.0
O O8 1 0.49855850 0.82763850 0.10157200 1.0
O O9 1 0.49855850 0.82763850 0.39842800 1.0
O O10 1 0.93151400 0.94684000 0.25000000 1.0
O O11 1 0.49855850 0.17236150 0.60157200 1.0
O O12 1 0.49855850 0.17236150 0.89842800 1.0
O O13 1 0.93151400 0.05316000 0.75000000 1.0
O O14 1 0.99855850 0.32763850 0.10157200 1.0
O O15 1 0.99855850 0.32763850 0.39842800 1.0
O O16 1 0.43151400 0.44684000 0.25000000 1.0
O O17 1 0.99855850 0.67236150 0.60157200 1.0
O O18 1 0.99855850 0.67236150 0.89842800 1.0
O O19 1 0.43151400 0.55316000 0.75000000 1.0
|
[
[
0.14625454124631532,
0.22696350673130802,
3.052220107923594e-17
],
[
0.14625454124631532,
0.22696350673130802,
4.235332
],
[
2.171708098260105,
1.7536938088989782,
6.3529979999999995
],
[
0.6996916389226263,
2.702256399722442,
2.1176660000000003
],
[
2.0822793695917756,
1.153693433354617,
7.610281716192
],
[
2.0822793695917756,
1.153693433354617,
5.095714283807999
],
[
2.414786518514211,
3.106562114184867,
6.3529979999999995
],
[
0.19025209902229526,
2.372909616907205,
3.374949716192
],
[
0.19025209902229526,
2.372909616907205,
0.8603822838080001
],
[
1.831244545953786,
3.4825946522960787,
2.1176660000000003
]
] |
[
[
3.8838229400000004,
0,
2.378155665963032e-16
],
[
-1.604720819973894,
3.53679964363442,
2.3781556659630313e-16
],
[
0,
0,
8.470664
]
] |
[
69,
69,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.490253
| 4.5068
| 0.030025
| 40
| 40
|
[
"B",
"O",
"Tm"
] |
mp-1104661
|
mp-1104661
|
Ca3Pd2
|
# generated using pymatgen
data_Ca3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67030762
_cell_length_b 7.67030762
_cell_length_c 7.67030803
_cell_angle_alpha 71.95091489
_cell_angle_beta 71.95091489
_cell_angle_gamma 71.95091108
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Pd2
_chemical_formula_sum 'Ca9 Pd6'
_cell_volume 396.37455879
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.79443000 0.79443000 0.79443000 1
Ca Ca2 1 0.20557000 0.20557000 0.20557000 1
Ca Ca3 1 0.33196900 0.60747600 0.84019600 1
Ca Ca4 1 0.84019600 0.33196900 0.60747600 1
Ca Ca5 1 0.60747500 0.84019600 0.33196900 1
Ca Ca6 1 0.66803100 0.39252400 0.15980400 1
Ca Ca7 1 0.15980400 0.66803100 0.39252400 1
Ca Ca8 1 0.39252400 0.15980400 0.66803100 1
Pd Pd9 1 0.15329800 0.95774900 0.58866200 1
Pd Pd10 1 0.58866200 0.15329800 0.95774900 1
Pd Pd11 1 0.95774900 0.58866200 0.15329800 1
Pd Pd12 1 0.84670200 0.04225100 0.41133800 1
Pd Pd13 1 0.41133800 0.84670200 0.04225100 1
Pd Pd14 1 0.04225100 0.41133800 0.84670200 1
|
# generated using pymatgen
data_Ca3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.01167033
_cell_length_b 9.01167033
_cell_length_c 16.90774903
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Pd2
_chemical_formula_sum 'Ca27 Pd18'
_cell_volume 1189.12364855
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.33333333 0.66666667 0.46109667 1.0
Ca Ca2 1 0.33333333 0.66666667 0.87223667 1.0
Ca Ca3 1 0.07208867 0.41968433 0.25988033 1.0
Ca Ca4 1 0.58031567 0.65240433 0.25988033 1.0
Ca Ca5 1 0.34759567 0.92791133 0.25988033 1.0
Ca Ca6 1 0.59457800 0.91364900 0.07345300 1.0
Ca Ca7 1 0.08635100 0.68092900 0.07345300 1.0
Ca Ca8 1 0.31907100 0.40542200 0.07345300 1.0
Ca Ca9 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca10 1 0.00000000 0.00000000 0.79443000 1.0
Ca Ca11 1 0.00000000 0.00000000 0.20557000 1.0
Ca Ca12 1 0.73875533 0.75301767 0.59321367 1.0
Ca Ca13 1 0.24698233 0.98573767 0.59321367 1.0
Ca Ca14 1 0.01426233 0.26124467 0.59321367 1.0
Ca Ca15 1 0.26124467 0.24698233 0.40678633 1.0
Ca Ca16 1 0.75301767 0.01426233 0.40678633 1.0
Ca Ca17 1 0.98573767 0.73875533 0.40678633 1.0
Ca Ca18 1 0.33333333 0.66666667 0.66666667 1.0
Ca Ca19 1 0.66666667 0.33333333 0.12776333 1.0
Ca Ca20 1 0.66666667 0.33333333 0.53890333 1.0
Ca Ca21 1 0.40542200 0.08635100 0.92654700 1.0
Ca Ca22 1 0.91364900 0.31907100 0.92654700 1.0
Ca Ca23 1 0.68092900 0.59457800 0.92654700 1.0
Ca Ca24 1 0.92791133 0.58031567 0.74011967 1.0
Ca Ca25 1 0.41968433 0.34759567 0.74011967 1.0
Ca Ca26 1 0.65240433 0.07208867 0.74011967 1.0
Pd Pd27 1 0.92006167 0.64457433 0.23323633 1.0
Pd Pd28 1 0.35542567 0.27548733 0.23323633 1.0
Pd Pd29 1 0.72451267 0.07993833 0.23323633 1.0
Pd Pd30 1 0.74660500 0.68875900 0.10009700 1.0
Pd Pd31 1 0.31124100 0.05784600 0.10009700 1.0
Pd Pd32 1 0.94215400 0.25339500 0.10009700 1.0
Pd Pd33 1 0.58672833 0.97790767 0.56656967 1.0
Pd Pd34 1 0.02209233 0.60882067 0.56656967 1.0
Pd Pd35 1 0.39117933 0.41327167 0.56656967 1.0
Pd Pd36 1 0.41327167 0.02209233 0.43343033 1.0
Pd Pd37 1 0.97790767 0.39117933 0.43343033 1.0
Pd Pd38 1 0.60882067 0.58672833 0.43343033 1.0
Pd Pd39 1 0.25339500 0.31124100 0.89990300 1.0
Pd Pd40 1 0.68875900 0.94215400 0.89990300 1.0
Pd Pd41 1 0.05784600 0.74660500 0.89990300 1.0
Pd Pd42 1 0.07993833 0.35542567 0.76676367 1.0
Pd Pd43 1 0.64457433 0.72451267 0.76676367 1.0
Pd Pd44 1 0.27548733 0.92006167 0.76676367 1.0
|
[
[
0,
0,
0
],
[
1.85381786596805,
1.4566481475702813,
2.5538610968744866
],
[
7.1641218429780515,
5.6292503180145825,
9.869455033273335
],
[
4.01502853658023,
4.733599837863122,
3.746159157252255
],
[
5.147532607858714,
1.132354918394323,
4.978133219460656
],
[
1.8425644659077438,
2.781392295203699,
6.436615649062202
],
[
5.002911172365872,
2.352298627721742,
8.677156972895565
],
[
3.870407101087388,
5.95354354719054,
7.445182910687166
],
[
7.17537696811529,
4.30451325627963,
5.98670285758967
],
[
1.768756833554149,
5.999644402607634,
5.267689569269494
],
[
6.884471194081916,
2.914699303036745,
3.3138153397305126
],
[
3.0727178144491707,
0.29938629606942707,
7.572421245186034
],
[
7.249182875391953,
1.0862540629772302,
7.155626560878329
],
[
2.1334685148641857,
4.171199162548117,
9.109500790417309
],
[
5.945221894496932,
6.786512169515437,
4.850894884961787
]
] |
[
[
7.292862777086402,
0,
2.3765040500739114
],
[
1.7250769318597001,
7.0858984655848625,
2.3765040500739114
],
[
0,
0,
7.67030803
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.640539
| 0
| 0
| 148
| 148
|
[
"Ca",
"Pd"
] |
mp-542986
|
mp-542986
|
Gd(FeSi)2
|
# generated using pymatgen
data_Gd(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56987013
_cell_length_b 5.56987013
_cell_length_c 5.56987013
_cell_angle_alpha 138.17117842
_cell_angle_beta 138.17117842
_cell_angle_gamma 60.64093185
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(FeSi)2
_chemical_formula_sum 'Gd1 Fe2 Si2'
_cell_volume 76.02999228
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25000000 0.75000000 0.50000000 1
Fe Fe2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.36489900 0.36489900 0.00000000 1
Si Si4 1 0.63510100 0.63510100 0.00000000 1
|
# generated using pymatgen
data_Gd(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97658600
_cell_length_b 3.97658600
_cell_length_c 9.61599400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd(FeSi)2
_chemical_formula_sum 'Gd2 Fe4 Si4'
_cell_volume 152.05998460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.25000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.00000000 0.00000000 0.63510100 1.0
Si Si7 1 0.50000000 0.50000000 0.86489900 1.0
Si Si8 1 0.50000000 0.50000000 0.13510100 1.0
Si Si9 1 0.00000000 0.00000000 0.36489900 1.0
|
[
[
0,
0,
0
],
[
0.5217896322835596,
2.7560719176855013,
1.3654014090146254
],
[
2.6503215550313515,
0.9186906392285004,
1.3654014089641229
],
[
1.1575002001400236,
1.3409171822553618,
3.028907258044497
],
[
2.0146109871748874,
2.333845374658639,
-0.29810444006574854
]
] |
[
[
3.7145875164052473,
0,
-1.4195336560611282
],
[
-0.5424763290903364,
3.6747625569140014,
-1.4195336559601235
],
[
0,
0,
5.56987013
]
] |
[
64,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.633943
| 0
| 0
| 139
| 139
|
[
"Fe",
"Gd",
"Si"
] |
mp-1080178
|
mp-1080178
|
GdZnPd
|
# generated using pymatgen
data_GdZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36047496
_cell_length_b 7.36047496
_cell_length_c 3.92570500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999066
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZnPd
_chemical_formula_sum 'Gd3 Zn3 Pd3'
_cell_volume 184.18744052
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.40355700 0.50000000 1
Gd Gd1 1 0.59644300 0.59644300 0.50000000 1
Gd Gd2 1 0.40355700 0.00000000 0.50000000 1
Zn Zn3 1 0.00000000 0.74971700 0.00000000 1
Zn Zn4 1 0.25028300 0.25028300 0.00000000 1
Zn Zn5 1 0.74971700 0.00000000 0.00000000 1
Pd Pd6 1 0.33333300 0.66666700 0.00000000 1
Pd Pd7 1 0.66666700 0.33333300 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_GdZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36047496
_cell_length_b 7.36047496
_cell_length_c 3.92570500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdZnPd
_chemical_formula_sum 'Gd3 Zn3 Pd3'
_cell_volume 184.18742315
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.40355700 0.50000000 1.0
Gd Gd1 1 0.59644300 0.59644300 0.50000000 1.0
Gd Gd2 1 0.40355700 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.74971700 0.00000000 1.0
Zn Zn4 1 0.25028300 0.25028300 0.00000000 1.0
Zn Zn5 1 0.74971700 0.00000000 0.00000000 1.0
Pd Pd6 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9628525,
1.8080006157883094e-16,
2.9703711934327197
],
[
1.9628525000000008,
2.5724171542878786,
5.875288943944287
],
[
1.9628525000000014,
3.801941744920606,
2.1950512635148796
],
[
3.925705,
3.2594483325276716e-16,
5.518273205586319
],
[
1.8296596696046137e-15,
4.778965230837887,
4.601337578169822
],
[
6.108074261189908e-16,
1.5953936683705967,
0.9211006171357439
],
[
1.6269780638157368e-15,
4.249572599472324,
-6.92738742209551e-7
],
[
8.134890319078684e-16,
2.124786299736162,
3.680237133630629
],
[
1.9628525,
0,
1.20190051566169e-16
]
] |
[
[
3.925705,
0,
2.40380103132338e-16
],
[
2.440467095723605e-15,
6.3743588992084845,
-3.6802385191081126
],
[
0,
0,
7.3604749599999995
]
] |
[
64,
64,
64,
30,
30,
30,
46,
46,
46
] |
[
1,
1,
1
] | -0.735236
| 0
| 0
| 189
| 189
|
[
"Gd",
"Pd",
"Zn"
] |
mp-11302
|
mp-11302
|
HoCd3
|
# generated using pymatgen
data_HoCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51580359
_cell_length_b 6.51580359
_cell_length_c 4.88082700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.01959132
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCd3
_chemical_formula_sum 'Ho2 Cd6'
_cell_volume 190.71831523
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.63316400 0.36683600 0.75000000 1
Ho Ho1 1 0.36683600 0.63316400 0.25000000 1
Cd Cd2 1 0.17683900 0.82316100 0.75000000 1
Cd Cd3 1 0.82316100 0.17683900 0.25000000 1
Cd Cd4 1 0.68913300 0.88051800 0.75000000 1
Cd Cd5 1 0.31086700 0.11948200 0.25000000 1
Cd Cd6 1 0.88051800 0.68913300 0.25000000 1
Cd Cd7 1 0.11948200 0.31086700 0.75000000 1
|
# generated using pymatgen
data_HoCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19076800
_cell_length_b 10.86810201
_cell_length_c 4.88082700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCd3
_chemical_formula_sum 'Ho4 Cd12'
_cell_volume 381.43663087
_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
Ho Ho0 1 0.50000000 0.86683600 0.75000000 1.0
Ho Ho1 1 0.50000000 0.13316400 0.25000000 1.0
Ho Ho2 1 0.00000000 0.36683600 0.75000000 1.0
Ho Ho3 1 0.00000000 0.63316400 0.25000000 1.0
Cd Cd4 1 0.50000000 0.32316100 0.75000000 1.0
Cd Cd5 1 0.50000000 0.67683900 0.25000000 1.0
Cd Cd6 1 0.78482550 0.09569250 0.75000000 1.0
Cd Cd7 1 0.21517450 0.90430750 0.25000000 1.0
Cd Cd8 1 0.78482550 0.90430750 0.25000000 1.0
Cd Cd9 1 0.21517450 0.09569250 0.75000000 1.0
Cd Cd10 1 0.00000000 0.82316100 0.75000000 1.0
Cd Cd11 1 0.00000000 0.17683900 0.25000000 1.0
Cd Cd12 1 0.28482550 0.59569250 0.75000000 1.0
Cd Cd13 1 0.71517450 0.40430750 0.25000000 1.0
Cd Cd14 1 0.28482550 0.40430750 0.25000000 1.0
Cd Cd15 1 0.71517450 0.59569250 0.75000000 1.0
|
[
[
1.2202067499999998,
2.1999000634179495,
3.1908822078612245
],
[
3.6606202499999996,
3.797057878054395,
0.7769433854385174
],
[
1.2202067499999998,
4.936461896060318,
-0.9451479246897716
],
[
3.66062025,
1.060496045412028,
4.9129735179895135
],
[
1.2202067499999998,
5.2804294127093465,
2.2467147856889516
],
[
3.66062025,
0.7165285287629987,
1.72111080761079
],
[
3.6606202499999996,
4.132701617080661,
3.9813866246595815
],
[
1.2202067499999998,
1.8642563243916834,
-0.01356103135983917
]
] |
[
[
4.880827,
0,
2.9886445813709893e-16
],
[
-3.6720776738227036e-16,
5.996957941472345,
-2.5479779967002587
],
[
0,
0,
6.51580359
]
] |
[
67,
67,
48,
48,
48,
48,
48,
48
] |
[
1,
1,
1
] | -0.266643
| 0
| 0
| 63
| 63
|
[
"Ho",
"Cd"
] |
mp-570326
|
mp-570326
|
CsCrCl3
|
# generated using pymatgen
data_CsCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39508880
_cell_length_b 7.39508880
_cell_length_c 6.17324200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000720
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCrCl3
_chemical_formula_sum 'Cs2 Cr2 Cl6'
_cell_volume 292.36857413
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.66666700 0.33333300 0.25000000 1
Cs Cs1 1 0.33333300 0.66666700 0.75000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.15443600 0.84556400 0.25000000 1
Cl Cl5 1 0.69112800 0.84556400 0.25000000 1
Cl Cl6 1 0.15443600 0.30887200 0.25000000 1
Cl Cl7 1 0.84556400 0.69112800 0.75000000 1
Cl Cl8 1 0.30887200 0.15443600 0.75000000 1
Cl Cl9 1 0.84556400 0.15443600 0.75000000 1
|
# generated using pymatgen
data_CsCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39508880
_cell_length_b 7.39508880
_cell_length_c 6.17324200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCrCl3
_chemical_formula_sum 'Cs2 Cr2 Cl6'
_cell_volume 292.36859498
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.66666667 0.33333333 0.25000000 1.0
Cs Cs1 1 0.33333333 0.66666667 0.75000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.15443600 0.84556400 0.25000000 1.0
Cl Cl5 1 0.69112800 0.84556400 0.25000000 1.0
Cl Cl6 1 0.15443600 0.30887200 0.25000000 1.0
Cl Cl7 1 0.84556400 0.69112800 0.75000000 1.0
Cl Cl8 1 0.30887200 0.15443600 0.75000000 1.0
Cl Cl9 1 0.84556400 0.15443600 0.75000000 1.0
|
[
[
4.6299315000000005,
2.1347780997982,
3.697544668264135
],
[
1.5433105000000016,
4.269556199596398,
5.365282704491001e-7
],
[
0,
0,
0
],
[
3.086621,
0,
1.8900102639155012e-16
],
[
4.629931500000001,
5.415274527533292,
1.9844431796282864
],
[
4.6299315000000005,
1.9781195437226085,
2.485778404195727e-7
],
[
4.629931500000001,
5.415274527533292,
-1.9844418186213129
],
[
1.5433105000000005,
0.9890597718613053,
5.681987023413718
],
[
1.5433105000000011,
4.42621475567199,
3.697544956214565
],
[
1.5433105000000005,
0.9890597718613053,
1.7131020251641194
]
] |
[
[
6.173242,
0,
3.7800205278310024e-16
],
[
2.4519433836126405e-15,
6.404334299394596,
-3.697543595207593
],
[
0,
0,
7.395088799999999
]
] |
[
55,
55,
24,
24,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.748038
| 0
| 0.079835
| 194
| 194
|
[
"Cl",
"Cr",
"Cs"
] |
mp-1101208
|
mp-1101208
|
VBiO4
|
# generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33855316
_cell_length_b 4.80111639
_cell_length_c 4.78990316
_cell_angle_alpha 76.08055038
_cell_angle_beta 65.11249779
_cell_angle_gamma 65.07395532
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiO4
_chemical_formula_sum 'V1 Bi1 O4'
_cell_volume 100.69693140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.49974600 0.35410700 0.64662200 1
Bi Bi1 1 0.00021900 0.95061600 0.04995300 1
O O2 1 0.83994900 0.07180100 0.66999700 1
O O3 1 0.46217800 0.72069600 0.67682500 1
O O4 1 0.53777500 0.32326200 0.27841100 1
O O5 1 0.16013200 0.32951800 0.92819300 1
|
# generated using pymatgen
data_VBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55367713
_cell_length_b 5.91013904
_cell_length_c 5.33855316
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.32575109
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBiO4
_chemical_formula_sum 'V2 Bi2 O8'
_cell_volume 201.39444708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.14589300 0.50000000 1.0
V V1 1 0.00000000 0.64589300 0.50000000 1.0
Bi Bi2 1 0.50000000 0.54930400 0.00000000 1.0
Bi Bi3 1 0.00000000 0.04930400 0.00000000 1.0
O O4 1 0.62946550 0.29873350 0.84020300 1.0
O O5 1 0.30160400 0.97770000 0.46243200 1.0
O O6 1 0.69839600 0.97770000 0.53756800 1.0
O O7 1 0.37053450 0.29873350 0.15979700 1.0
O O8 1 0.12946550 0.79873350 0.84020300 1.0
O O9 1 0.80160400 0.47770000 0.46243200 1.0
O O10 1 0.19839600 0.47770000 0.53756800 1.0
O O11 1 0.87053450 0.79873350 0.15979700 1.0
|
[
[
1.7514938781025213,
2.8038461961723455,
4.689876062338194
],
[
4.144559976948252,
0.21437783123795282,
7.352387779540127
],
[
1.7443510291088276,
4.029347330658445,
3.3977895369869993
],
[
1.4976449696440064,
1.2124693377629434,
4.087788447977878
],
[
3.3617216545126505,
2.937745519931755,
5.291498459302636
],
[
0.5362661094353067,
2.910587984855118,
5.985094131662347
]
] |
[
[
4.345092789383024,
0,
2.015773036288966
],
[
0.33447285908955005,
4.341038215574941,
2.023421287764123
],
[
0,
0,
5.33855316
]
] |
[
23,
83,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.092277
| 3.0076
| 0.058769
| 5
| 5
|
[
"Bi",
"O",
"V"
] |
mp-864959
|
mp-864959
|
Dy2CuOs
|
# generated using pymatgen
data_Dy2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85264049
_cell_length_b 4.85264049
_cell_length_c 4.85264049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuOs
_chemical_formula_sum 'Dy2 Cu1 Os1'
_cell_volume 80.80148753
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.75000000 0.75000000 1
Dy Dy1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy2CuOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86266999
_cell_length_b 6.86266999
_cell_length_c 6.86266999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CuOs
_chemical_formula_sum 'Dy8 Cu4 Os4'
_cell_volume 323.20594932
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy4 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy6 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4008366465909887,
0.9905410921391112,
2.4263202450000003
],
[
4.202509939772966,
2.9716232764173336,
7.278960735
],
[
2.8016732931819774,
1.981082184278222,
4.85264049
],
[
0,
0,
0
]
] |
[
[
4.202509939772966,
0,
2.4263202450000003
],
[
1.400836646590989,
3.962164368556445,
2.4263202450000003
],
[
0,
0,
4.85264049
]
] |
[
66,
66,
29,
76
] |
[
1,
1,
1
] | -0.264381
| 0
| 0.008888
| 225
| 225
|
[
"Dy",
"Cu",
"Os"
] |
mp-1222174
|
mp-1222174
|
Mg2ZnAs2
|
# generated using pymatgen
data_Mg2ZnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18680742
_cell_length_b 4.18700192
_cell_length_c 13.54744301
_cell_angle_alpha 89.99999949
_cell_angle_beta 89.99584886
_cell_angle_gamma 120.00154332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnAs2
_chemical_formula_sum 'Mg4 Zn2 As4'
_cell_volume 205.66829799
_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 0.99997900 0.99999000 0.99765300 1
Mg Mg1 1 0.99997900 0.99999000 0.49765300 1
Mg Mg2 1 0.33334600 0.66667300 0.31569500 1
Mg Mg3 1 0.33334600 0.66667300 0.81569500 1
Zn Zn4 1 0.66666100 0.33333100 0.18390200 1
Zn Zn5 1 0.66666100 0.33333100 0.68390200 1
As As6 1 0.33337400 0.66668700 0.11754800 1
As As7 1 0.33337400 0.66668700 0.61754800 1
As As8 1 0.66664000 0.33332000 0.38520200 1
As As9 1 0.66664000 0.33332000 0.88520200 1
|
# generated using pymatgen
data_Mg2ZnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18680721
_cell_length_b 4.18680721
_cell_length_c 6.77372151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnAs2
_chemical_formula_sum 'Mg2 Zn1 As2'
_cell_volume 102.83096135
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00469400 1.0
Mg Mg1 1 0.66666667 0.33333333 0.36861000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.63219600 1.0
As As3 1 0.66666667 0.33333333 0.76490400 1.0
As As4 1 0.33333333 0.66666667 0.22959600 1.0
|
[
[
0.00006489336871960218,
0.000039885933930373746,
0.03179585511495393
],
[
0.00006489336871960218,
0.000039885933930373746,
6.805517360114956
],
[
2.093338657964504,
1.2086646645614731,
9.270785227140006
],
[
2.093338657964504,
1.2086646645614731,
2.4970637221400094
],
[
4.186677315929008,
2.417329329122947,
11.056445621938895
],
[
4.186677315929008,
2.417329329122947,
4.282724116938894
],
[
2.0932535341326117,
1.2085172074723967,
11.955170404906706
],
[
2.0932535341326117,
1.2085172074723967,
5.181448899906708
],
[
4.186677315929008,
2.417329329122947,
8.329345344025894
],
[
4.186677315929008,
2.417329329122947,
1.5556238390258936
]
] |
[
[
4.186806992946498,
0,
0.00030337590756343764
],
[
2.0932089809470136,
3.6259939936844203,
0.0003033386383078117
],
[
0,
0,
13.54744301
]
] |
[
12,
12,
12,
12,
30,
30,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.473159
| 0.5345
| 0
| 156
| 156
|
[
"As",
"Mg",
"Zn"
] |
mp-1173973
|
mp-1173973
|
Li5Mn2CoO8
|
# generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13395128
_cell_length_b 5.87123647
_cell_length_c 5.87250821
_cell_angle_alpha 58.22240622
_cell_angle_beta 71.15339071
_cell_angle_gamma 71.14319640
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 139.80889977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000100 0.24999800 0.25000200 1
Li Li1 1 0.00453000 0.49874900 0.99874400 1
Li Li2 1 0.99547000 0.00124700 0.50126000 1
Li Li3 1 0.50000000 0.74999800 0.75000300 1
Li Li4 1 0.50000000 0.24999900 0.75000200 1
Mn Mn5 1 0.99999800 0.00065000 0.99942600 1
Mn Mn6 1 0.00000200 0.49935200 0.50057300 1
Co Co7 1 0.50000000 0.75000000 0.25000100 1
O O8 1 0.78193700 0.36710000 0.86687500 1
O O9 1 0.24515600 0.61772300 0.59269800 1
O O10 1 0.24510500 0.09281700 0.11767400 1
O O11 1 0.77409700 0.86929000 0.36916600 1
O O12 1 0.21806300 0.13290400 0.63311900 1
O O13 1 0.75489400 0.40718300 0.38232600 1
O O14 1 0.75484300 0.88227700 0.90730200 1
O O15 1 0.22590400 0.63071400 0.13082900 1
|
# generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26024096
_cell_length_b 5.71340495
_cell_length_c 5.13395128
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.70568726
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li10 Mn4 Co2 O16'
_cell_volume 279.61781484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.50000000 1.0
Li Li1 1 0.75125400 0.50000000 0.00453000 1.0
Li Li2 1 0.74874600 0.00000000 0.99547000 1.0
Li Li3 1 0.75000000 0.25000000 0.50000000 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Li Li5 1 0.25000000 0.25000000 0.50000000 1.0
Li Li6 1 0.25125400 0.00000000 0.00453000 1.0
Li Li7 1 0.24874600 0.50000000 0.99547000 1.0
Li Li8 1 0.25000000 0.75000000 0.50000000 1.0
Li Li9 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn10 1 0.00000000 0.74938750 0.00000000 1.0
Mn Mn11 1 0.50000000 0.75061250 0.00000000 1.0
Mn Mn12 1 0.50000000 0.24938750 0.00000000 1.0
Mn Mn13 1 0.00000000 0.25061250 0.00000000 1.0
Co Co14 1 0.00000000 0.00000000 0.50000000 1.0
Co Co15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.88301300 0.50000000 0.78193700 1.0
O O17 1 0.89479000 0.23748700 0.24515600 1.0
O O18 1 0.89479000 0.76251300 0.24515600 1.0
O O19 1 0.88077250 0.00000000 0.77409700 1.0
O O20 1 0.61698700 0.00000000 0.21806300 1.0
O O21 1 0.60521000 0.73748700 0.75484400 1.0
O O22 1 0.60521000 0.26251300 0.75484400 1.0
O O23 1 0.61922750 0.50000000 0.22590300 1.0
O O24 1 0.38301300 0.00000000 0.78193700 1.0
O O25 1 0.39479000 0.73748700 0.24515600 1.0
O O26 1 0.39479000 0.26251300 0.24515600 1.0
O O27 1 0.38077250 0.50000000 0.77409700 1.0
O O28 1 0.11698700 0.50000000 0.21806300 1.0
O O29 1 0.10521000 0.23748700 0.75484400 1.0
O O30 1 0.10521000 0.76251300 0.75484400 1.0
O O31 1 0.11922750 0.00000000 0.22590300 1.0
|
[
[
1.7179189207257708,
3.675964615920245,
5.849248468603547
],
[
0.02081741339225037,
0.006156031826213356,
2.9319057041357954
],
[
4.363400162853219,
2.4444739753226856,
5.987951650520657
],
[
2.192109736512186,
1.2253101022752237,
4.459931769928431
],
[
2.1921087881227344,
1.2253150035744491,
1.5243163135646953
],
[
4.857854416130893,
0.0028133457549733396,
1.6613516997995301
],
[
-0.47364158183268257,
2.447841167890048,
7.258525419274712
],
[
1.7179131139278099,
3.6759695172194706,
2.9136372241624127
],
[
3.6727150281598897,
0.6524854592870691,
3.0411074131110722
],
[
0.8047870758881016,
1.9963089768153355,
2.773966307259301
],
[
0.35403154619213073,
4.324543739725235,
4.094211581438687
],
[
3.162603139881471,
3.091906195109096,
4.4373596792947865
],
[
0.7114930641910631,
1.798193560854077,
5.878765985435079
],
[
3.081787926476078,
3.0274050973121556,
7.604291492371861
],
[
3.579421848391053,
0.4543406355304616,
6.145900502628339
],
[
0.27322130765649616,
4.260067148424417,
7.261154735088345
]
] |
[
[
4.858408508493135,
0,
1.6593138672400531
],
[
-0.9483894516109453,
4.901299224691593,
2.7786362639229076
],
[
0,
0,
5.871236470000001
]
] |
[
3,
3,
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.026256
| 1.0716
| 0.04681
| 12
| 12
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-1218430
|
mp-1218430
|
Sr3LaMn4O12
|
# generated using pymatgen
data_Sr3LaMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74585812
_cell_length_b 6.74585812
_cell_length_c 6.74585812
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3LaMn4O12
_chemical_formula_sum 'Sr3 La1 Mn4 O12'
_cell_volume 236.31414460
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1
La La3 1 0.00000000 0.00000000 0.00000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.00000000 0.24553700 0.75446300 1
O O9 1 0.49107400 0.24553700 0.24553700 1
O O10 1 0.00000000 0.75446300 0.24553700 1
O O11 1 0.50892600 0.75446300 0.75446300 1
O O12 1 0.75446300 0.24553700 0.00000000 1
O O13 1 0.24553700 0.24553700 0.49107400 1
O O14 1 0.75446300 0.75446300 0.50892600 1
O O15 1 0.24553700 0.75446300 0.00000000 1
O O16 1 0.75446300 0.50892600 0.75446300 1
O O17 1 0.24553700 0.49107400 0.24553700 1
O O18 1 0.75446300 0.00000000 0.24553700 1
O O19 1 0.24553700 0.00000000 0.75446300 1
|
# generated using pymatgen
data_Sr3LaMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78944600
_cell_length_b 7.78944600
_cell_length_c 7.78944600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3LaMn4O12
_chemical_formula_sum 'Sr6 La2 Mn8 O24'
_cell_volume 472.62828982
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr4 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr5 1 0.50000000 0.00000000 0.50000000 1.0
La La6 1 0.00000000 0.00000000 0.00000000 1.0
La La7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn9 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn10 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn12 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn13 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn14 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn15 1 0.75000000 0.25000000 0.25000000 1.0
O O16 1 0.25446300 0.50000000 0.25446300 1.0
O O17 1 0.24553700 0.00000000 0.75446300 1.0
O O18 1 0.74553700 0.50000000 0.74553700 1.0
O O19 1 0.25446300 0.50000000 0.74553700 1.0
O O20 1 0.25446300 0.74553700 0.50000000 1.0
O O21 1 0.24553700 0.24553700 0.00000000 1.0
O O22 1 0.25446300 0.25446300 0.50000000 1.0
O O23 1 0.74553700 0.25446300 0.50000000 1.0
O O24 1 0.50000000 0.25446300 0.74553700 1.0
O O25 1 0.00000000 0.24553700 0.75446300 1.0
O O26 1 0.50000000 0.74553700 0.74553700 1.0
O O27 1 0.50000000 0.25446300 0.25446300 1.0
O O28 1 0.75446300 0.00000000 0.75446300 1.0
O O29 1 0.74553700 0.50000000 0.25446300 1.0
O O30 1 0.24553700 0.00000000 0.24553700 1.0
O O31 1 0.75446300 0.00000000 0.24553700 1.0
O O32 1 0.75446300 0.24553700 0.00000000 1.0
O O33 1 0.74553700 0.74553700 0.50000000 1.0
O O34 1 0.75446300 0.75446300 0.00000000 1.0
O O35 1 0.24553700 0.75446300 0.00000000 1.0
O O36 1 0.00000000 0.75446300 0.24553700 1.0
O O37 1 0.50000000 0.74553700 0.25446300 1.0
O O38 1 0.00000000 0.24553700 0.24553700 1.0
O O39 1 0.00000000 0.75446300 0.75446300 1.0
|
[
[
4.770042022499597,
2.7539850451254546,
-7.477263253008459e-10
],
[
1.5900140074998654,
2.7539850451254546,
-2.2486193735825757
],
[
3.1800280149997313,
3.9923219941214394e-16,
2.248619372834849
],
[
0,
0,
0
],
[
4.770042022499597,
2.7539850451254546,
-3.3729290607477265
],
[
3.1800280149997313,
3.96240360506933e-16,
-1.1243096871651506
],
[
1.5900140074998654,
2.7539850451254546,
1.1243096864174245
],
[
3.180028014999731,
5.507970090250909,
-1.1243096871651517
],
[
-2.0857229831537633e-17,
2.7048209040998756,
-1.3059084297992706e-17
],
[
4.798426952561485,
3.617428181397025e-17,
-0.040142353804922246
],
[
3.1800280149997304,
2.803149186151035,
2.24861937283485
],
[
1.5616290774379782,
5.699884391502421e-16,
4.537381099474621
],
[
5.579241491280475,
1.3524104520499374,
2.2887617255115082
],
[
0.8375843988427635,
4.155559638200971,
2.248619373202038
],
[
2.342443616156967,
1.352410452049938,
-3.671877311353305e-10
],
[
3.9608425537187193,
4.155559638200971,
-2.2887617270069596
],
[
-0.8375843988427653,
4.155559638200972,
-2.248619373202038
],
[
4.017612413842495,
1.3524104520499376,
-2.2486193739631126
],
[
2.3992134762807416,
4.155559638200971,
0.04014235267665939
],
[
0.7808145387189893,
1.352410452049938,
2.2084770201581905
]
] |
[
[
6.3600560299994635,
0,
-2.2486193743303016
],
[
-3.1800280149997326,
5.507970090250909,
-2.24861937283485
],
[
0,
0,
6.74585812
]
] |
[
38,
38,
38,
57,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.617281
| 0
| 0.061768
| 229
| 229
|
[
"La",
"Mn",
"O",
"Sr"
] |
mp-559091
|
mp-559091
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11086841
_cell_length_b 5.11086841
_cell_length_c 8.62666400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000534
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 195.14745434
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.66666700 0.33333300 0.93719500 1
Si Si1 1 0.66666700 0.33333300 0.56280500 1
Si Si2 1 0.33333300 0.66666700 0.06280500 1
Si Si3 1 0.33333300 0.66666700 0.43719500 1
O O4 1 0.00000000 0.42063600 0.00000000 1
O O5 1 0.42063600 0.42063600 0.50000000 1
O O6 1 0.57936400 0.00000000 0.50000000 1
O O7 1 0.57936400 0.57936400 0.00000000 1
O O8 1 0.00000000 0.57936400 0.50000000 1
O O9 1 0.66666700 0.33333300 0.75000000 1
O O10 1 0.33333300 0.66666700 0.25000000 1
O O11 1 0.42063600 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11086841
_cell_length_b 5.11086841
_cell_length_c 8.62666400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 195.14746464
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.66666667 0.33333333 0.93719500 1.0
Si Si1 1 0.66666667 0.33333333 0.56280500 1.0
Si Si2 1 0.33333333 0.66666667 0.06280500 1.0
Si Si3 1 0.33333333 0.66666667 0.43719500 1.0
O O4 1 0.00000000 0.42063600 0.00000000 1.0
O O5 1 0.42063600 0.42063600 0.50000000 1.0
O O6 1 0.57936400 0.00000000 0.50000000 1.0
O O7 1 0.57936400 0.57936400 0.00000000 1.0
O O8 1 0.00000000 0.57936400 0.50000000 1.0
O O9 1 0.66666667 0.33333333 0.75000000 1.0
O O10 1 0.33333333 0.66666667 0.25000000 1.0
O O11 1 0.42063600 0.00000000 0.00000000 1.0
|
[
[
1.6365329830167284e-15,
2.950761331695569,
0.5417976325200007
],
[
1.6365329830167284e-15,
2.950761331695569,
3.7715343674800006
],
[
2.555433998740498,
1.4753806658477846,
8.08486636748
],
[
2.555433998740498,
1.4753806658477846,
4.855129632520001
],
[
4.035960461986787,
1.8617946652786468,
8.626664000000002
],
[
0.4056189277520826,
4.426141997543354,
4.313332000000001
],
[
1.074907535494209,
1.8617946652786461,
4.313332000000001
],
[
-0.4056189277520805,
4.426141997543355,
8.626664000000002
],
[
3.6303415342347054,
2.5643473322647083,
4.313332000000002
],
[
1.6365329830167284e-15,
2.950761331695569,
2.156666000000001
],
[
2.555433998740498,
1.4753806658477846,
6.469998000000001
],
[
1.4805264632462898,
2.5643473322647083,
8.626664000000002
]
] |
[
[
5.1108679974809945,
0,
1.4477910720236406e-15
],
[
-2.5554339987404964,
4.426141997543355,
3.129504319584911e-16
],
[
0,
0,
8.626664
]
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.262808
| 5.4972
| 0.004371
| 182
| 182
|
[
"O",
"Si"
] |
mp-9202
|
mp-9202
|
Cs2ZrCu3F12
|
# generated using pymatgen
data_Cs2ZrCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19901072
_cell_length_b 8.19901072
_cell_length_c 8.19900997
_cell_angle_alpha 52.35971960
_cell_angle_beta 52.35971960
_cell_angle_gamma 52.35971891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZrCu3F12
_chemical_formula_sum 'Cs2 Zr1 Cu3 F12'
_cell_volume 319.80132229
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89411600 0.89411600 0.89411600 1
Cs Cs1 1 0.10588400 0.10588400 0.10588400 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
Cu Cu4 1 0.50000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1
F F6 1 0.41735500 0.41735500 0.82542700 1
F F7 1 0.82542700 0.41735500 0.41735500 1
F F8 1 0.41735500 0.82542700 0.41735500 1
F F9 1 0.58264500 0.17457300 0.58264500 1
F F10 1 0.58264500 0.58264500 0.17457300 1
F F11 1 0.17457300 0.58264500 0.58264500 1
F F12 1 0.57605500 0.19241000 0.19241000 1
F F13 1 0.19241000 0.19241000 0.57605500 1
F F14 1 0.19241000 0.57605500 0.19241000 1
F F15 1 0.80759000 0.42394500 0.80759000 1
F F16 1 0.42394500 0.80759000 0.80759000 1
F F17 1 0.80759000 0.80759000 0.42394500 1
|
# generated using pymatgen
data_Cs2ZrCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23464988
_cell_length_b 7.23464988
_cell_length_c 21.16585645
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZrCu3F12
_chemical_formula_sum 'Cs6 Zr3 Cu9 F36'
_cell_volume 959.40397838
_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
Cs Cs0 1 0.66666667 0.33333333 0.22744933 1.0
Cs Cs1 1 0.00000000 0.00000000 0.10588400 1.0
Cs Cs2 1 0.33333333 0.66666667 0.56078267 1.0
Cs Cs3 1 0.66666667 0.33333333 0.43921733 1.0
Cs Cs4 1 0.00000000 0.00000000 0.89411600 1.0
Cs Cs5 1 0.33333333 0.66666667 0.77255067 1.0
Zr Zr6 1 0.33333333 0.66666667 0.16666667 1.0
Zr Zr7 1 1.00000000 1.00000000 0.50000000 1.0
Zr Zr8 1 0.66666667 0.33333333 0.83333333 1.0
Cu Cu9 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.66666667 0.83333333 0.33333333 1.0
Cu Cu13 1 0.16666667 0.83333333 0.33333333 1.0
Cu Cu14 1 0.16666667 0.33333333 0.33333333 1.0
Cu Cu15 1 0.33333333 0.16666667 0.66666667 1.0
Cu Cu16 1 0.83333333 0.16666667 0.66666667 1.0
Cu Cu17 1 0.83333333 0.66666667 0.66666667 1.0
F F18 1 0.19730933 0.39461867 0.22004567 1.0
F F19 1 0.60538133 0.80269067 0.22004567 1.0
F F20 1 0.19730933 0.80269067 0.22004567 1.0
F F21 1 0.46935733 0.53064267 0.11328767 1.0
F F22 1 0.46935733 0.93871467 0.11328767 1.0
F F23 1 0.06128533 0.53064267 0.11328767 1.0
F F24 1 0.25576333 0.12788167 0.32029167 1.0
F F25 1 0.87211833 0.74423667 0.32029167 1.0
F F26 1 0.87211833 0.12788167 0.32029167 1.0
F F27 1 0.79454833 0.20545167 0.01304167 1.0
F F28 1 0.41090333 0.20545167 0.01304167 1.0
F F29 1 0.79454833 0.58909667 0.01304167 1.0
F F30 1 0.86397600 0.72795200 0.55337900 1.0
F F31 1 0.27204800 0.13602400 0.55337900 1.0
F F32 1 0.86397600 0.13602400 0.55337900 1.0
F F33 1 0.13602400 0.86397600 0.44662100 1.0
F F34 1 0.13602400 0.27204800 0.44662100 1.0
F F35 1 0.72795200 0.86397600 0.44662100 1.0
F F36 1 0.92243000 0.46121500 0.65362500 1.0
F F37 1 0.53878500 0.07757000 0.65362500 1.0
F F38 1 0.53878500 0.46121500 0.65362500 1.0
F F39 1 0.46121500 0.53878500 0.34637500 1.0
F F40 1 0.07757000 0.53878500 0.34637500 1.0
F F41 1 0.46121500 0.92243000 0.34637500 1.0
F F42 1 0.53064267 0.06128533 0.88671233 1.0
F F43 1 0.93871467 0.46935733 0.88671233 1.0
F F44 1 0.53064267 0.46935733 0.88671233 1.0
F F45 1 0.80269067 0.19730933 0.77995433 1.0
F F46 1 0.80269067 0.60538133 0.77995433 1.0
F F47 1 0.39461867 0.19730933 0.77995433 1.0
F F48 1 0.58909667 0.79454833 0.98695833 1.0
F F49 1 0.20545167 0.41090333 0.98695833 1.0
F F50 1 0.20545167 0.79454833 0.98695833 1.0
F F51 1 0.12788167 0.87211833 0.67970833 1.0
F F52 1 0.74423667 0.87211833 0.67970833 1.0
F F53 1 0.12788167 0.25576333 0.67970833 1.0
|
[
[
8.00601424532604,
5.371586497763302,
8.312213848466193
],
[
0.9480971287306149,
0.6361199941944552,
6.270511359238705
],
[
4.477055687028328,
3.0038532459788785,
7.291362603852451
],
[
5.707875010239609,
6.007706491957758,
4.787786428278676
],
[
1.2308193232112807,
3.0038532459788785,
1.5959288094262252
],
[
4.477055687028328,
3.0038532459788785,
3.191857618852451
],
[
3.737043152519415,
2.50734634295103,
5.450815598466438
],
[
4.741568958242363,
4.958923146537216,
6.753323320706797
],
[
6.386439483430515,
2.5073463429510294,
6.753323320706797
],
[
2.56767189062614,
3.5003601490067275,
7.829401886998105
],
[
5.2170682215372395,
3.500360149006727,
9.131909609238463
],
[
4.212542415814292,
1.0487833454205417,
7.829401886998107
],
[
2.667255927989025,
3.4607693632247263,
2.7736171301476986
],
[
1.7228605694822412,
1.1559428061175923,
1.5490769139630498
],
[
4.213665269075423,
1.1559428061175923,
2.773617130147698
],
[
4.740446104981232,
4.851763685840165,
11.8091080775572
],
[
6.286855446067631,
2.5469371287330316,
11.809108077557202
],
[
7.231250804574415,
4.851763685840166,
13.03364829374185
]
] |
[
[
6.492472727634094,
0,
3.191857618852451
],
[
2.461638646422562,
6.007706491957758,
3.191857618852451
],
[
0,
0,
8.19900997
]
] |
[
55,
55,
40,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.745107
| 0
| 0.001747
| 166
| 166
|
[
"Cs",
"Cu",
"F",
"Zr"
] |
mp-1206687
|
mp-1206687
|
PrNiAs
|
# generated using pymatgen
data_PrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16068843
_cell_length_b 4.16068843
_cell_length_c 4.08027800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000681
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiAs
_chemical_formula_sum 'Pr1 Ni1 As1'
_cell_volume 61.17172756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66666700 0.33333300 0.50000000 1
Ni Ni1 1 0.33333300 0.66666700 0.00000000 1
As As2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_PrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16068843
_cell_length_b 4.16068843
_cell_length_c 4.08027800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNiAs
_chemical_formula_sum 'Pr1 Ni1 As1'
_cell_volume 61.17173181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66666667 0.33333333 0.50000000 1.0
Ni Ni1 1 0.33333333 0.66666667 0.00000000 1.0
As As2 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.040139,
1.2010872101162196,
2.080344357757535
],
[
4.080278000000001,
2.402174420232438,
2.855150677245852e-7
],
[
0,
0,
0
]
] |
[
[
4.080278,
0,
2.498449696165682e-16
],
[
1.3795334691997356e-15,
3.603261630348657,
-2.080343786727399
],
[
0,
0,
4.160688430000001
]
] |
[
59,
28,
33
] |
[
1,
1,
1
] | -1.010232
| 0
| 0.004093
| 187
| 187
|
[
"As",
"Ni",
"Pr"
] |
mp-30492
|
mp-30492
|
Na2CdSn
|
# generated using pymatgen
data_Na2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07901027
_cell_length_b 5.07901027
_cell_length_c 10.16318800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000354
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CdSn
_chemical_formula_sum 'Na4 Cd2 Sn2'
_cell_volume 227.04856311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666700 0.33333300 0.58151200 1
Na Na1 1 0.33333300 0.66666700 0.08151200 1
Na Na2 1 0.66666700 0.33333300 0.91848800 1
Na Na3 1 0.33333300 0.66666700 0.41848800 1
Cd Cd4 1 0.00000000 0.00000000 0.75000000 1
Cd Cd5 1 0.00000000 0.00000000 0.25000000 1
Sn Sn6 1 0.33333300 0.66666700 0.75000000 1
Sn Sn7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Na2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07901027
_cell_length_b 5.07901027
_cell_length_c 10.16318800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CdSn
_chemical_formula_sum 'Na4 Cd2 Sn2'
_cell_volume 227.04857105
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666667 0.33333333 0.58151200 1.0
Na Na1 1 0.33333333 0.66666667 0.08151200 1.0
Na Na2 1 0.66666667 0.33333333 0.91848800 1.0
Na Na3 1 0.33333333 0.66666667 0.41848800 1.0
Cd Cd4 1 0.00000000 0.00000000 0.75000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.25000000 1.0
Sn Sn6 1 0.33333333 0.66666667 0.75000000 1.0
Sn Sn7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
7.002172916219895e-16,
2.9323679989021896,
4.253172219744
],
[
2.5395049991184924,
1.4661839994510946,
9.334766219744001
],
[
7.002172916219895e-16,
2.9323679989021896,
0.828421780256001
],
[
2.5395049991184924,
1.4661839994510946,
5.910015780256
],
[
0,
0,
2.5407969999999986
],
[
0,
0,
7.622391
],
[
2.5395049991184924,
1.4661839994510946,
2.540797000000001
],
[
7.002172916219895e-16,
2.9323679989021896,
7.622391
]
] |
[
[
5.079009998236983,
0,
1.4387664353277312e-15
],
[
-2.5395049991184906,
4.398551998353284,
3.1099968349960173e-16
],
[
0,
0,
10.163188
]
] |
[
11,
11,
11,
11,
48,
48,
50,
50
] |
[
1,
1,
1
] | -0.203073
| 0
| 0
| 194
| 194
|
[
"Cd",
"Na",
"Sn"
] |
mp-1219885
|
mp-1219885
|
Pr2VFeO6
|
# generated using pymatgen
data_Pr2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68608100
_cell_length_b 5.52720800
_cell_length_c 9.66148850
_cell_angle_alpha 55.14408701
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2VFeO6
_chemical_formula_sum 'Pr4 V2 Fe2 O12'
_cell_volume 249.16676068
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.55413100 0.73735200 0.74983000 1
Pr Pr1 1 0.05413100 0.26264800 0.75017000 1
Pr Pr2 1 0.44586900 0.26264800 0.25017000 1
Pr Pr3 1 0.94586900 0.73735200 0.24983000 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.97510900 0.83819200 0.75159500 1
O O9 1 0.47510900 0.16180800 0.74840500 1
O O10 1 0.02489100 0.16180800 0.24840500 1
O O11 1 0.52489100 0.83819200 0.25159500 1
O O12 1 0.79253000 0.25083900 0.95319200 1
O O13 1 0.29253000 0.74916100 0.54680800 1
O O14 1 0.20772300 0.34501700 0.45271000 1
O O15 1 0.70772300 0.65498300 0.04729000 1
O O16 1 0.20747000 0.74916100 0.04680800 1
O O17 1 0.70747000 0.25083900 0.45319200 1
O O18 1 0.79227700 0.65498300 0.54729000 1
O O19 1 0.29227700 0.34501700 0.95271000 1
|
# generated using pymatgen
data_Pr2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52720800
_cell_length_b 5.68608100
_cell_length_c 9.66148850
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.85591299
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2VFeO6
_chemical_formula_sum 'Pr4 V2 Fe2 O12'
_cell_volume 249.16676056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.26264800 0.44586900 0.74983000 1.0
Pr Pr1 1 0.73735200 0.94586900 0.75017000 1.0
Pr Pr2 1 0.73735200 0.55413100 0.25017000 1.0
Pr Pr3 1 0.26264800 0.05413100 0.24983000 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.16180800 0.02489100 0.75159500 1.0
O O9 1 0.83819200 0.52489100 0.74840500 1.0
O O10 1 0.83819200 0.97510900 0.24840500 1.0
O O11 1 0.16180800 0.47510900 0.25159500 1.0
O O12 1 0.74916100 0.20747000 0.95319200 1.0
O O13 1 0.25083900 0.70747000 0.54680800 1.0
O O14 1 0.65498300 0.79227700 0.45271000 1.0
O O15 1 0.34501700 0.29227700 0.04729000 1.0
O O16 1 0.25083900 0.79253000 0.04680800 1.0
O O17 1 0.74916100 0.29253000 0.45319200 1.0
O O18 1 0.34501700 0.20772300 0.54729000 1.0
O O19 1 0.65498300 0.70772300 0.95271000 1.0
|
[
[
2.6927555937526275,
3.150833750611,
1.9852598952649272
],
[
0.07084773493421584,
0.307793250611,
1.9807368282346853
],
[
2.834451063621058,
2.535247249389,
5.946733551734297
],
[
5.456358922439468,
5.378287749388999,
5.95125661876454
],
[
2.7636033286868416,
0,
3.9659967234996123
],
[
5.527206657373684,
2.8430405,
0.00385252488958812
],
[
2.7636033286868424,
1.3592369089090402e-32,
0.0019262624447940505
],
[
-1.7408602240856452e-16,
2.8430405,
3.9640704610548183
],
[
3.259874632832453,
5.544548757828999,
1.9716620148536999
],
[
5.030935353228073,
2.7015082578290004,
1.9981872335355018
],
[
2.267332024541231,
0.141532242171,
5.960331432145525
],
[
0.49627130414561116,
2.9845727421709993,
5.933806213463724
],
[
1.1277215015106103,
4.506389774930001,
0.37188645478785537
],
[
1.6358818271762314,
1.6633492749300003,
3.5941102687117574
],
[
4.409201985166737,
1.181129803563,
4.34206550838398
],
[
3.881608000893789,
4.024170303562999,
7.555924662114858
],
[
4.399485155863074,
1.1796912250699998,
7.560106992211369
],
[
3.8913248301974517,
4.02273172507,
4.337883178287468
],
[
1.1180046722069479,
4.504951196437,
3.589927938615246
],
[
1.645598656479894,
1.6619106964370003,
0.37606878488436934
]
] |
[
[
5.527206657373684,
0,
0.0038525248895879462
],
[
-3.4817204481712905e-16,
5.686081,
3.4817204481712905e-16
],
[
0,
0,
7.928140922109637
]
] |
[
59,
59,
59,
59,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.990253
| 1.1295
| 0
| 14
| 14
|
[
"Fe",
"O",
"Pr",
"V"
] |
mp-30584
|
mp-30584
|
HoCu2
|
# generated using pymatgen
data_HoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43726986
_cell_length_b 5.43726986
_cell_length_c 5.43726986
_cell_angle_alpha 133.36091079
_cell_angle_beta 102.32423439
_cell_angle_gamma 95.73713867
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCu2
_chemical_formula_sum 'Ho2 Cu4'
_cell_volume 107.07982024
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.70564200 0.45564200 0.25000000 1
Ho Ho1 1 0.29435800 0.54435800 0.75000000 1
Cu Cu2 1 0.89075100 0.83632600 0.05442500 1
Cu Cu3 1 0.10924900 0.16367400 0.94557500 1
Cu Cu4 1 0.71810000 0.16367400 0.55442500 1
Cu Cu5 1 0.28190000 0.83632600 0.44557500 1
|
# generated using pymatgen
data_HoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30478200
_cell_length_b 6.81963000
_cell_length_c 7.29500601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCu2
_chemical_formula_sum 'Ho4 Cu8'
_cell_volume 214.15964096
_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
Ho Ho0 1 0.50000000 0.75000000 0.04435800 1.0
Ho Ho1 1 0.50000000 0.25000000 0.95564200 1.0
Ho Ho2 1 0.00000000 0.25000000 0.54435800 1.0
Ho Ho3 1 0.00000000 0.75000000 0.45564200 1.0
Cu Cu4 1 0.50000000 0.55442500 0.66367400 1.0
Cu Cu5 1 0.50000000 0.44557500 0.33632600 1.0
Cu Cu6 1 0.00000000 0.55442500 0.83632600 1.0
Cu Cu7 1 0.00000000 0.44557500 0.16367400 1.0
Cu Cu8 1 0.00000000 0.05442500 0.16367400 1.0
Cu Cu9 1 0.00000000 0.94557500 0.83632600 1.0
Cu Cu10 1 0.50000000 0.05442500 0.33632600 1.0
Cu Cu11 1 0.50000000 0.94557500 0.66367400 1.0
|
[
[
3.2656715804758942,
3.957326475163158,
3.2988495755262264
],
[
2.531034808284237,
1.0244657081637019,
5.003056632986452
],
[
3.708187808132051,
1.086523893391405,
2.272302434456797
],
[
2.08851858062808,
3.8952682899354554,
6.029603774055881
],
[
1.3674077817367245,
1.9466402774271536,
2.265168917212963
],
[
4.429298607023407,
3.0351519058997063,
6.036737291299716
]
] |
[
[
3.9531303897271646,
0,
1.7040857428473646
],
[
1.8435759990329668,
4.98179218332686,
1.1605506057029153
],
[
0,
0,
5.437269859962399
]
] |
[
67,
67,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.277146
| 0
| 0
| 74
| 74
|
[
"Cu",
"Ho"
] |
mp-1245574
|
mp-1245574
|
Ba2RuN2
|
# generated using pymatgen
data_Ba2RuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20050800
_cell_length_b 4.19874900
_cell_length_c 7.24510750
_cell_angle_alpha 106.84384965
_cell_angle_beta 106.85112096
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2RuN2
_chemical_formula_sum 'Ba2 Ru1 N2'
_cell_volume 116.55447735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86099500 0.86099500 0.22199000 1
Ba Ba1 1 0.13900500 0.13900500 0.77801000 1
Ru Ru2 1 0.50000000 0.50000000 0.50000000 1
N N3 1 0.36204100 0.36204100 0.22408200 1
N N4 1 0.63795900 0.63795900 0.77591800 1
|
# generated using pymatgen
data_Ba2RuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19962850
_cell_length_b 4.19962850
_cell_length_c 13.21713201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2RuN2
_chemical_formula_sum 'Ba4 Ru2 N4'
_cell_volume 233.10896504
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.36099500 1.0
Ba Ba1 1 0.00000000 0.00000000 0.63900500 1.0
Ba Ba2 1 0.50000000 0.50000000 0.86099500 1.0
Ba Ba3 1 0.50000000 0.50000000 0.13900500 1.0
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
N N6 1 0.50000000 0.50000000 0.36204100 1.0
N N7 1 0.50000000 0.50000000 0.63795900 1.0
N N8 1 0.00000000 0.00000000 0.86204100 1.0
N N9 1 0.00000000 0.00000000 0.13795900 1.0
|
[
[
1.1332913909134816,
3.4467392372508407,
0.12073169393653532
],
[
2.5166699651284046,
0.5564654703849071,
4.690060012365684
],
[
-0.1843264088108591,
2.001602353817874,
3.0137200447280565
],
[
3.3307427461345633,
1.4493242355571543,
0.13385182308057414
],
[
0.3192186099073232,
2.5538804720785944,
4.676939883221644
]
] |
[
[
4.018614173663605,
0,
-1.2166483831538937
],
[
-0.36865281762171825,
4.003204707635748,
-1.2176676996974793
],
[
0,
0,
7.245107789153592
]
] |
[
56,
56,
44,
7,
7
] |
[
1,
1,
1
] | -0.507167
| 0.0003
| 0.004177
| 139
| 139
|
[
"Ba",
"N",
"Ru"
] |
mp-558610
|
mp-558610
|
Sc(ReO3)2
|
# generated using pymatgen
data_Sc(ReO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86713800
_cell_length_b 5.66547300
_cell_length_c 7.57549283
_cell_angle_alpha 82.19542226
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(ReO3)2
_chemical_formula_sum 'Sc2 Re4 O12'
_cell_volume 206.95651660
_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 0.50000000 0.00000000 0.50000000 1
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1
Re Re2 1 0.99127500 0.12919600 0.84969500 1
Re Re3 1 0.00872500 0.87080400 0.15030500 1
Re Re4 1 0.50872500 0.62919600 0.84969500 1
Re Re5 1 0.49127500 0.37080400 0.15030500 1
O O6 1 0.32462400 0.67427500 0.61709000 1
O O7 1 0.23066600 0.84179000 0.92990500 1
O O8 1 0.21643200 0.57789000 0.24716700 1
O O9 1 0.82462400 0.82572500 0.38291000 1
O O10 1 0.71643200 0.92211000 0.75283300 1
O O11 1 0.78356800 0.42211000 0.75283300 1
O O12 1 0.67537600 0.32572500 0.38291000 1
O O13 1 0.28356800 0.07789000 0.24716700 1
O O14 1 0.26933400 0.34179000 0.92990500 1
O O15 1 0.17537600 0.17427500 0.61709000 1
O O16 1 0.76933400 0.15821000 0.07009500 1
O O17 1 0.73066600 0.65821000 0.07009500 1
|
# generated using pymatgen
data_Sc(ReO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66547300
_cell_length_b 4.86713800
_cell_length_c 7.57549283
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.80457774
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(ReO3)2
_chemical_formula_sum 'Sc2 Re4 O12'
_cell_volume 206.95651647
_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 0.50000000 0.50000000 1.0
Sc Sc1 1 0.50000000 0.00000000 0.50000000 1.0
Re Re2 1 0.87080400 0.99127500 0.84969500 1.0
Re Re3 1 0.12919600 0.00872500 0.15030500 1.0
Re Re4 1 0.37080400 0.50872500 0.84969500 1.0
Re Re5 1 0.62919600 0.49127500 0.15030500 1.0
O O6 1 0.32572500 0.32462400 0.61709000 1.0
O O7 1 0.15821000 0.23066600 0.92990500 1.0
O O8 1 0.42211000 0.21643200 0.24716700 1.0
O O9 1 0.17427500 0.82462400 0.38291000 1.0
O O10 1 0.07789000 0.71643200 0.75283300 1.0
O O11 1 0.57789000 0.78356800 0.75283300 1.0
O O12 1 0.67427500 0.67537600 0.38291000 1.0
O O13 1 0.92211000 0.28356800 0.24716700 1.0
O O14 1 0.65821000 0.26933400 0.92990500 1.0
O O15 1 0.82572500 0.17537600 0.61709000 1.0
O O16 1 0.84179000 0.76933400 0.07009500 1.0
O O17 1 0.34179000 0.73066600 0.07009500 1.0
|
[
[
2.433569,
0,
3.7877464149999995
],
[
-1.7184836890622105e-16,
2.806496845063713,
3.403075728464522
],
[
0.042465779049999076,
4.887817357337723,
5.766912835151168
],
[
4.82467222095,
0.7251763327897027,
1.039238621777875
],
[
2.39110322095,
2.08132051227401,
6.151583521686647
],
[
2.47603477905,
3.5316731778534156,
0.6545679352423968
],
[
3.2871481938879996,
1.828292369716756,
4.4241671517211625
],
[
3.7444547460919995,
0.8880317317150598,
6.922771161447594
],
[
3.813733588384,
2.3693007665396877,
1.5476651493256288
],
[
0.8535791938879992,
0.9782044753469575,
2.766654991743359
],
[
1.3801645883839997,
0.4371960785240259,
5.643156994138893
],
[
1.0534044116159995,
3.243692923587738,
5.258486307603415
],
[
1.579989806112,
3.7847013204106696,
2.3819843052078804
],
[
3.4869734116159994,
5.1757976116034,
1.1629944627901507
],
[
3.5562522539079997,
3.6945285767787728,
6.538100474912115
],
[
4.013558806112,
4.634789214780469,
4.039496465185685
],
[
1.1226832539079998,
4.724961958412366,
-0.11661970451855018
],
[
1.3108857460919996,
1.918465113348653,
0.268050982016928
]
] |
[
[
4.867138,
0,
2.980262486354225e-16
],
[
-3.436967378124421e-16,
5.612993690127426,
-0.7693413730709563
],
[
0,
0,
7.57549283
]
] |
[
21,
21,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.519611
| 0
| 0.006406
| 14
| 14
|
[
"O",
"Re",
"Sc"
] |
mp-1220394
|
mp-1220394
|
Nd2CoSb4
|
# generated using pymatgen
data_Nd2CoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39080300
_cell_length_b 4.39080300
_cell_length_c 9.65023800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CoSb4
_chemical_formula_sum 'Nd2 Co1 Sb4'
_cell_volume 186.04839544
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.23793800 1
Nd Nd1 1 0.00000000 0.50000000 0.76206200 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.50000000 0.00000000 0.88041200 1
Sb Sb4 1 0.00000000 0.50000000 0.11958800 1
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Nd2CoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39080300
_cell_length_b 4.39080300
_cell_length_c 9.65023800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CoSb4
_chemical_formula_sum 'Nd2 Co1 Sb4'
_cell_volume 186.04839544
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.23793800 1.0
Nd Nd1 1 0.00000000 0.50000000 0.76206200 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.50000000 0.00000000 0.88041200 1.0
Sb Sb4 1 0.00000000 0.50000000 0.11958800 1.0
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.1954015,
0,
2.296158329244
],
[
-1.344295709909149e-16,
2.1954015,
7.3540796707560006
],
[
2.1954015,
2.1954015,
2.688591419818298e-16
],
[
2.1954015,
0,
8.496185338056
],
[
-1.344295709909149e-16,
2.1954015,
1.1540526619440001
],
[
2.1954015,
2.1954015,
4.825119
],
[
0,
0,
4.825119
]
] |
[
[
4.390803,
0,
2.688591419818298e-16
],
[
-2.688591419818298e-16,
4.390803,
2.688591419818298e-16
],
[
0,
0,
9.650238
]
] |
[
60,
60,
27,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.818604
| 0
| 0.043295
| 115
| 115
|
[
"Co",
"Nd",
"Sb"
] |
mp-15885
|
mp-15885
|
Li2US3
|
# generated using pymatgen
data_Li2US3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66056238
_cell_length_b 6.66056238
_cell_length_c 6.53474715
_cell_angle_alpha 80.18779059
_cell_angle_beta 80.18779059
_cell_angle_gamma 119.92443888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2US3
_chemical_formula_sum 'Li4 U2 S6'
_cell_volume 236.24385875
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Li Li2 1 0.83510200 0.16489800 0.50000000 1
Li Li3 1 0.16489800 0.83510200 0.50000000 1
U U4 1 0.66663900 0.33336100 0.00000000 1
U U5 1 0.33336100 0.66663900 0.00000000 1
S S6 1 0.25597500 0.25597500 0.25128400 1
S S7 1 0.42148500 0.08277800 0.75183100 1
S S8 1 0.08277800 0.42148500 0.75183100 1
S S9 1 0.74402500 0.74402500 0.74871600 1
S S10 1 0.57851500 0.91722200 0.24816900 1
S S11 1 0.91722200 0.57851500 0.24816900 1
|
# generated using pymatgen
data_Li2US3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66816800
_cell_length_b 11.53203800
_cell_length_c 6.53474715
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.90430531
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2US3
_chemical_formula_sum 'Li8 U4 S12'
_cell_volume 472.48771763
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.66489800 0.50000000 1.0
Li Li3 1 0.50000000 0.33510200 0.50000000 1.0
Li Li4 1 0.50000000 0.50000000 0.00000000 1.0
Li Li5 1 0.00000000 0.50000000 0.50000000 1.0
Li Li6 1 0.00000000 0.16489800 0.50000000 1.0
Li Li7 1 0.00000000 0.83510200 0.50000000 1.0
U U8 1 0.50000000 0.83333333 0.00000000 1.0
U U9 1 0.50000000 0.16666667 0.00000000 1.0
U U10 1 0.00000000 0.33333333 0.00000000 1.0
U U11 1 0.00000000 0.66666667 0.00000000 1.0
S S12 1 0.74402500 0.00000000 0.25128400 1.0
S S13 1 0.74786850 0.83064650 0.75183100 1.0
S S14 1 0.74786850 0.16935350 0.75183100 1.0
S S15 1 0.25597500 0.00000000 0.74871600 1.0
S S16 1 0.25213150 0.16935350 0.24816900 1.0
S S17 1 0.25213150 0.83064650 0.24816900 1.0
S S18 1 0.24402500 0.50000000 0.25128400 1.0
S S19 1 0.24786850 0.33064650 0.75183100 1.0
S S20 1 0.24786850 0.66935350 0.75183100 1.0
S S21 1 0.75597500 0.50000000 0.74871600 1.0
S S22 1 0.75213150 0.66935350 0.24816900 1.0
S S23 1 0.75213150 0.33064650 0.24816900 1.0
|
[
[
0,
0,
0
],
[
2.356279748974716,
2.754170362796004,
1.1121214695007628
],
[
2.9348651170475977,
0.9083143689686709,
4.457523018142338
],
[
1.7776943809018342,
4.600026356623338,
-2.2332800791408123
],
[
5.863622692783406,
1.8361135751973363,
2.2191696312672327
],
[
5.288091095366419,
3.6722271503946726,
-1.1085749048656208
],
[
4.379132741595238,
1.4099975172334143,
0.020610452386222004
],
[
1.4550744173317907,
0.4559694285830553,
2.255910092517216
],
[
0.8702646750328441,
2.321682990726148,
-1.1254810132826352
],
[
0.3334267563541935,
4.098343208358595,
2.203632486615304
],
[
3.25748508061764,
5.052371297008953,
-0.03166715351568997
],
[
3.8422948229165863,
3.1866577348658613,
3.349723952284161
]
] |
[
[
6.439154290200394,
0,
-1.113648212599913
],
[
-1.726594792250962,
5.508340725592009,
-3.3226712283985615
],
[
0,
0,
6.66056238
]
] |
[
3,
3,
3,
3,
92,
92,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.645073
| 0
| 0
| 12
| 12
|
[
"Li",
"U",
"S"
] |
mp-1174826
|
mp-1174826
|
Li6Mn3CoO10
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79737206
_cell_length_b 7.79737206
_cell_length_c 5.10668802
_cell_angle_alpha 83.96331899
_cell_angle_beta 83.96331899
_cell_angle_gamma 142.47456370
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 178.72453731
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10410400 0.89589600 0.50000000 1
Li Li1 1 0.70977400 0.29022600 0.50000000 1
Li Li2 1 0.30356500 0.69643500 0.50000000 1
Li Li3 1 0.89519600 0.10480400 0.50000000 1
Li Li4 1 0.49765300 0.50234700 0.50000000 1
Li Li5 1 0.80457900 0.19542100 0.00000000 1
Mn Mn6 1 0.99883500 0.00116500 0.00000000 1
Mn Mn7 1 0.20610400 0.79389600 0.00000000 1
Mn Mn8 1 0.60503500 0.39496500 0.00000000 1
Co Co9 1 0.39791100 0.60208900 0.00000000 1
O O10 1 0.76122100 0.74066700 0.77470000 1
O O11 1 0.34716300 0.14131400 0.77996300 1
O O12 1 0.94156600 0.55087400 0.78150100 1
O O13 1 0.51224600 0.92533900 0.76371000 1
O O14 1 0.13975600 0.31574600 0.76359300 1
O O15 1 0.44912600 0.05843400 0.21849900 1
O O16 1 0.07466100 0.48775400 0.23629000 1
O O17 1 0.68425400 0.86024400 0.23640700 1
O O18 1 0.25933300 0.23877900 0.22530000 1
O O19 1 0.85868600 0.65283700 0.22003700 1
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01604400
_cell_length_b 14.76602000
_cell_length_c 5.10668802
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.08409368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li12 Mn6 Co2 O20'
_cell_volume 357.44907499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.39589600 0.50000000 1.0
Li Li1 1 0.00000000 0.29022600 0.50000000 1.0
Li Li2 1 0.50000000 0.19643500 0.50000000 1.0
Li Li3 1 0.00000000 0.10480400 0.50000000 1.0
Li Li4 1 0.50000000 0.00234700 0.50000000 1.0
Li Li5 1 0.00000000 0.19542100 0.00000000 1.0
Li Li6 1 0.00000000 0.89589600 0.50000000 1.0
Li Li7 1 0.50000000 0.79022600 0.50000000 1.0
Li Li8 1 0.00000000 0.69643500 0.50000000 1.0
Li Li9 1 0.50000000 0.60480400 0.50000000 1.0
Li Li10 1 0.00000000 0.50234700 0.50000000 1.0
Li Li11 1 0.50000000 0.69542100 0.00000000 1.0
Mn Mn12 1 0.00000000 0.00116500 0.00000000 1.0
Mn Mn13 1 0.50000000 0.29389600 0.00000000 1.0
Mn Mn14 1 0.00000000 0.39496500 0.00000000 1.0
Mn Mn15 1 0.50000000 0.50116500 0.00000000 1.0
Mn Mn16 1 0.00000000 0.79389600 0.00000000 1.0
Mn Mn17 1 0.50000000 0.89496500 0.00000000 1.0
Co Co18 1 0.50000000 0.10208900 0.00000000 1.0
Co Co19 1 0.00000000 0.60208900 0.00000000 1.0
O O20 1 0.74905600 0.48972300 0.77470000 1.0
O O21 1 0.25576150 0.39707550 0.77996300 1.0
O O22 1 0.75378000 0.30465400 0.78150100 1.0
O O23 1 0.28120750 0.20654650 0.76371000 1.0
O O24 1 0.77224900 0.08799500 0.76359300 1.0
O O25 1 0.24622000 0.30465400 0.21849900 1.0
O O26 1 0.71879250 0.20654650 0.23629000 1.0
O O27 1 0.22775100 0.08799500 0.23640700 1.0
O O28 1 0.25094400 0.48972300 0.22530000 1.0
O O29 1 0.74423850 0.39707550 0.22003700 1.0
O O30 1 0.24905600 0.98972300 0.77470000 1.0
O O31 1 0.75576150 0.89707550 0.77996300 1.0
O O32 1 0.25378000 0.80465400 0.78150100 1.0
O O33 1 0.78120750 0.70654650 0.76371000 1.0
O O34 1 0.27224900 0.58799500 0.76359300 1.0
O O35 1 0.74622000 0.80465400 0.21849900 1.0
O O36 1 0.21879250 0.70654650 0.23629000 1.0
O O37 1 0.72775100 0.58799500 0.23640700 1.0
O O38 1 0.75094400 0.98972300 0.22530000 1.0
O O39 1 0.24423850 0.89707550 0.22003700 1.0
|
[
[
5.0455108680523555,
2.4130115011832522,
3.3374445117439446
],
[
2.1688901798196745,
2.4130115011832522,
4.008147813910037
],
[
4.098173804807389,
2.4130115011832527,
6.126175635644767
],
[
1.288231138999624,
2.4130115011832522,
6.600594971278838
],
[
3.1763557254280164,
2.4130115011832522,
8.839785044880973
],
[
2.509081331767873,
4.8260230023665045,
5.602171086716789
],
[
1.5864653388784653,
4.8260230023665045,
8.318129360286449
],
[
3.7705972854940346,
8.039748210331929e-17,
4.495017936232912
],
[
3.456812602282678,
4.8260230023665045,
2.8122795119845563
],
[
2.859612781807463,
8.039748210331929e-17,
7.176735919608335
],
[
4.742535105456091,
3.7387200199333317,
1.7713150345145754
],
[
1.904237361206614,
3.764119378994786,
2.251954155539892
],
[
3.851867984734562,
3.7715418023724263,
4.354857484162183
],
[
5.602257587638845,
3.685682027137324,
6.479429392400539
],
[
2.7068196999837326,
3.685117382446046,
7.344624153888853
],
[
0.622963519223711,
1.0544811999940789,
3.257992731716299
],
[
2.6901388607464343,
1.1403409752291815,
5.490177334749306
],
[
4.459459564056882,
1.1409056199204581,
7.939999121208996
],
[
1.4902613436060628,
1.0873029824331737,
0.6665116893609465
],
[
3.448503231653195,
1.0619036233717187,
2.7765440961190193
]
] |
[
[
4.749485178781647,
0,
1.6134088018133779
],
[
1.5809321886451846,
4.8260230023665045,
0.5370455559321357
],
[
0,
0,
7.79737206
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.023967
| 0.5675
| 0.066573
| 5
| 5
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-1247807
|
mp-1247807
|
Hf6Ga2Co
|
# generated using pymatgen
data_Hf6Ga2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34470100
_cell_length_b 7.76882628
_cell_length_c 7.76891122
_cell_angle_alpha 119.99964020
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6Ga2Co
_chemical_formula_sum 'Hf6 Ga2 Co1'
_cell_volume 174.82561918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.24891100 0.00000000 1
Hf Hf1 1 0.00000000 0.75099900 0.75105200 1
Hf Hf2 1 0.00000000 0.99994700 0.24894800 1
Hf Hf3 1 0.50000000 0.59807100 0.00000000 1
Hf Hf4 1 0.50000000 0.40196800 0.40195600 1
Hf Hf5 1 0.50000000 0.00001200 0.59804400 1
Ga Ga6 1 0.00000000 0.33333500 0.66671900 1
Ga Ga7 1 0.00000000 0.66661500 0.33328100 1
Co Co8 1 0.50000000 0.00004100 0.00000000 1
|
# generated using pymatgen
data_Hf6Ga2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76886864
_cell_length_b 7.76886864
_cell_length_c 3.34470100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6Ga2Co
_chemical_formula_sum 'Hf6 Ga2 Co1'
_cell_volume 174.82498040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.24887000 0.00000000 1.0
Hf Hf1 1 0.24887000 0.00000000 0.00000000 1.0
Hf Hf2 1 0.75113000 0.75113000 0.00000000 1.0
Hf Hf3 1 0.00000000 0.59803000 0.50000000 1.0
Hf Hf4 1 0.59803000 0.00000000 0.50000000 1.0
Hf Hf5 1 0.40197000 0.40197000 0.50000000 1.0
Ga Ga6 1 0.33333333 0.66666667 0.00000000 1.0
Ga Ga7 1 0.66666667 0.33333333 0.00000000 1.0
Co Co8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.3447009999999997,
6.728098869328402,
1.9506670414890466
],
[
-3.094163279786929e-16,
5.053152112006836,
-2.9169843448467514
],
[
-1.0256090925480472e-16,
1.6749467573215673,
0.9674286848559979
],
[
1.6723504999999996,
6.728098869328402,
-0.7618963424357535
],
[
1.6723504999999999,
2.7043997091197673,
6.2073699742805255
],
[
1.6723504999999999,
4.023699160208635,
2.322956877355201
],
[
-2.746514914889984e-16,
4.485399246218934,
1.4644675102650725e-7
],
[
-1.3730418560241727e-16,
2.242347519268639,
3.8842099289242196
],
[
1.6723504999999996,
6.728098869328402,
3.884094837792647
]
] |
[
[
3.344701,
0,
2.0480386868774757e-16
],
[
-4.119772372334977e-16,
6.728098869328402,
-3.8844129203298734
],
[
0,
0,
7.76882628
]
] |
[
72,
72,
72,
72,
72,
72,
31,
31,
27
] |
[
1,
1,
1
] | -0.386885
| 0
| 0
| 189
| 189
|
[
"Co",
"Ga",
"Hf"
] |
mp-1221038
|
mp-1221038
|
NaNi2H3(SO5)2
|
# generated using pymatgen
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35499435
_cell_length_b 5.35490404
_cell_length_c 7.40890232
_cell_angle_alpha 69.71493615
_cell_angle_beta 69.71428716
_cell_angle_gamma 71.70010294
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi2H3(SO5)2
_chemical_formula_sum 'Na1 Ni2 H3 S2 O10'
_cell_volume 182.32640904
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49810500 0.49811600 0.50102200 1
Ni Ni1 1 0.99614500 0.49775800 0.00053600 1
Ni Ni2 1 0.49772600 0.99619800 0.00054900 1
H H3 1 0.30124300 0.30125000 0.23571800 1
H H4 1 0.68775800 0.68776500 0.77198100 1
H H5 1 0.49051700 0.49052600 0.00752100 1
S S6 1 0.90488200 0.90485200 0.29385400 1
S S7 1 0.09055700 0.09057500 0.70838500 1
O O8 1 0.34160200 0.34161900 0.08908000 1
O O9 1 0.64866900 0.64869000 0.91795600 1
O O10 1 0.20885600 0.81604300 0.24880500 1
O O11 1 0.81606900 0.20882800 0.24880700 1
O O12 1 0.78669600 0.17797100 0.75328200 1
O O13 1 0.17797500 0.78671900 0.75326800 1
O O14 1 0.77722600 0.77719600 0.50133600 1
O O15 1 0.21887200 0.21888400 0.50115300 1
O O16 1 0.80964500 0.80954400 0.16059800 1
O O17 1 0.18745500 0.18746700 0.84015000 1
|
# generated using pymatgen
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68093505
_cell_length_b 6.27242300
_cell_length_c 7.40890232
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.32349496
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi2H3(SO5)2
_chemical_formula_sum 'Na2 Ni4 H6 S4 O20'
_cell_volume 364.65281795
_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 0.49811600 0.00000000 0.49897800 1.0
Na Na1 1 0.99811600 0.50000000 0.49897800 1.0
Ni Ni2 1 0.74695700 0.75080100 0.99946400 1.0
Ni Ni3 1 0.74695700 0.24919900 0.99946400 1.0
Ni Ni4 1 0.24695700 0.25080100 0.99946400 1.0
Ni Ni5 1 0.24695700 0.74919900 0.99946400 1.0
H H6 1 0.30125200 0.00000000 0.76428200 1.0
H H7 1 0.68776700 0.00000000 0.22801900 1.0
H H8 1 0.49052700 0.00000000 0.99247900 1.0
H H9 1 0.80125200 0.50000000 0.76428200 1.0
H H10 1 0.18776700 0.50000000 0.22801900 1.0
H H11 1 0.99052700 0.50000000 0.99247900 1.0
S S12 1 0.90487250 0.00000000 0.70614600 1.0
S S13 1 0.09057150 0.00000000 0.29161500 1.0
S S14 1 0.40487250 0.50000000 0.70614600 1.0
S S15 1 0.59057150 0.50000000 0.29161500 1.0
O O16 1 0.34161600 0.00000000 0.91092000 1.0
O O17 1 0.64868500 0.00000000 0.08204400 1.0
O O18 1 0.51245500 0.30358800 0.75119500 1.0
O O19 1 0.51245500 0.69641200 0.75119500 1.0
O O20 1 0.48233900 0.69563200 0.24671800 1.0
O O21 1 0.48233900 0.30436800 0.24671800 1.0
O O22 1 0.77721650 0.00000000 0.49866400 1.0
O O23 1 0.21888350 0.00000000 0.49884700 1.0
O O24 1 0.80960000 0.00000000 0.83940200 1.0
O O25 1 0.18746650 0.00000000 0.15985000 1.0
O O26 1 0.84161600 0.50000000 0.91092000 1.0
O O27 1 0.14868500 0.50000000 0.08204400 1.0
O O28 1 0.01245500 0.80358800 0.75119500 1.0
O O29 1 0.01245500 0.19641200 0.75119500 1.0
O O30 1 0.98233900 0.19563200 0.24671800 1.0
O O31 1 0.98233900 0.80436800 0.24671800 1.0
O O32 1 0.27721650 0.50000000 0.49866400 1.0
O O33 1 0.71888350 0.50000000 0.49884700 1.0
O O34 1 0.30960000 0.50000000 0.83940200 1.0
O O35 1 0.68746650 0.50000000 0.15985000 1.0
|
[
[
3.0761416295377804,
2.4590287783469758,
5.560437055593613
],
[
2.5269208572392152,
0.01888752814937042,
8.344499465337927
],
[
0.574799967226109,
2.4608856844866938,
8.344408125560948
],
[
4.282761248951301,
3.4235518825080904,
8.257021014135209
],
[
1.9137473373590543,
1.5298260867484563,
2.84873822783712
],
[
3.122659773278732,
2.4962060970492876,
9.244916352610112
],
[
0.5831445267218885,
0.466029546695639,
5.585003541544902
],
[
5.574035092812286,
4.455805515628186,
5.53735174225852
],
[
4.035344081978968,
3.2258134263264076,
9.193572716748942
],
[
2.1532599188167607,
1.7213421925411116,
1.91233845503363
],
[
1.7992790906736718,
3.8762009261230737,
7.375873040405735
],
[
4.1773869495869995,
0.9011678184284317,
7.375808377154381
],
[
4.364872709891748,
1.0450804940007845,
3.7500218337486597
],
[
1.9807333281393922,
4.027502030346333,
3.7501291243935677
],
[
1.365569115413712,
1.0914786500512443,
4.521787101412598
],
[
4.78760152163046,
3.827127649354181,
6.59628017354539
],
[
1.1672243583513602,
0.9326421325222187,
6.926039006372887
],
[
4.980161474182091,
3.9810548794109195,
4.201338468859003
]
] |
[
[
5.022789376810002,
0,
1.8564978195012527
],
[
1.1063748512076612,
4.899488495296777,
1.856586023216181
],
[
0,
0,
7.40890232
]
] |
[
11,
28,
28,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.760252
| 4.125
| 0
| 8
| 8
|
[
"H",
"Na",
"Ni",
"O",
"S"
] |
mp-1222120
|
mp-1222120
|
Mn4Fe8Si3Ge
|
# generated using pymatgen
data_Mn4Fe8Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.18295110
_cell_length_b 13.18295110
_cell_length_c 13.18295095
_cell_angle_alpha 17.32643408
_cell_angle_beta 17.32643408
_cell_angle_gamma 17.32643650
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Fe8Si3Ge
_chemical_formula_sum 'Mn4 Fe8 Si3 Ge1'
_cell_volume 177.32062177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.62534400 0.62534400 0.62534400 1
Mn Mn1 1 0.37465600 0.37465600 0.37465600 1
Mn Mn2 1 0.87525200 0.87525200 0.87525200 1
Mn Mn3 1 0.12474800 0.12474800 0.12474800 1
Fe Fe4 1 0.93755900 0.93755900 0.93755900 1
Fe Fe5 1 0.68738600 0.68738600 0.68738600 1
Fe Fe6 1 0.18878000 0.18878000 0.18878000 1
Fe Fe7 1 0.43589100 0.43589100 0.43589100 1
Fe Fe8 1 0.56410900 0.56410900 0.56410900 1
Fe Fe9 1 0.31261400 0.31261400 0.31261400 1
Fe Fe10 1 0.81122000 0.81122000 0.81122000 1
Fe Fe11 1 0.06244100 0.06244100 0.06244100 1
Si Si12 1 0.74970500 0.74970500 0.74970500 1
Si Si13 1 0.00000000 0.00000000 0.00000000 1
Si Si14 1 0.25029500 0.25029500 0.25029500 1
Ge Ge15 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mn4Fe8Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97139571
_cell_length_b 3.97139571
_cell_length_c 38.94606316
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Fe8Si3Ge
_chemical_formula_sum 'Mn12 Fe24 Si9 Ge3'
_cell_volume 531.96189082
_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
Mn Mn0 1 0.33333333 0.66666667 0.29201067 1.0
Mn Mn1 1 0.33333333 0.66666667 0.04132267 1.0
Mn Mn2 1 0.66666667 0.33333333 0.20858533 1.0
Mn Mn3 1 0.00000000 0.00000000 0.12474800 1.0
Mn Mn4 1 0.00000000 0.00000000 0.62534400 1.0
Mn Mn5 1 0.00000000 0.00000000 0.37465600 1.0
Mn Mn6 1 0.33333333 0.66666667 0.54191867 1.0
Mn Mn7 1 0.66666667 0.33333333 0.45808133 1.0
Mn Mn8 1 0.66666667 0.33333333 0.95867733 1.0
Mn Mn9 1 0.66666667 0.33333333 0.70798933 1.0
Mn Mn10 1 0.00000000 0.00000000 0.87525200 1.0
Mn Mn11 1 0.33333333 0.66666667 0.79141467 1.0
Fe Fe12 1 0.66666667 0.33333333 0.27089233 1.0
Fe Fe13 1 0.66666667 0.33333333 0.02071933 1.0
Fe Fe14 1 0.00000000 0.00000000 0.18878000 1.0
Fe Fe15 1 0.33333333 0.66666667 0.10255767 1.0
Fe Fe16 1 0.33333333 0.66666667 0.23077567 1.0
Fe Fe17 1 0.00000000 0.00000000 0.31261400 1.0
Fe Fe18 1 0.66666667 0.33333333 0.14455333 1.0
Fe Fe19 1 0.00000000 0.00000000 0.06244100 1.0
Fe Fe20 1 0.33333333 0.66666667 0.60422567 1.0
Fe Fe21 1 0.33333333 0.66666667 0.35405267 1.0
Fe Fe22 1 0.66666667 0.33333333 0.52211333 1.0
Fe Fe23 1 0.00000000 0.00000000 0.43589100 1.0
Fe Fe24 1 0.00000000 0.00000000 0.56410900 1.0
Fe Fe25 1 0.66666667 0.33333333 0.64594733 1.0
Fe Fe26 1 0.33333333 0.66666667 0.47788667 1.0
Fe Fe27 1 0.66666667 0.33333333 0.39577433 1.0
Fe Fe28 1 0.00000000 0.00000000 0.93755900 1.0
Fe Fe29 1 0.00000000 0.00000000 0.68738600 1.0
Fe Fe30 1 0.33333333 0.66666667 0.85544667 1.0
Fe Fe31 1 0.66666667 0.33333333 0.76922433 1.0
Fe Fe32 1 0.66666667 0.33333333 0.89744233 1.0
Fe Fe33 1 0.33333333 0.66666667 0.97928067 1.0
Fe Fe34 1 0.00000000 0.00000000 0.81122000 1.0
Fe Fe35 1 0.33333333 0.66666667 0.72910767 1.0
Si Si36 1 0.66666667 0.33333333 0.08303833 1.0
Si Si37 1 0.00000000 0.00000000 0.00000000 1.0
Si Si38 1 0.00000000 0.00000000 0.25029500 1.0
Si Si39 1 0.33333333 0.66666667 0.41637167 1.0
Si Si40 1 0.66666667 0.33333333 0.33333333 1.0
Si Si41 1 0.66666667 0.33333333 0.58362833 1.0
Si Si42 1 0.00000000 0.00000000 0.74970500 1.0
Si Si43 1 0.33333333 0.66666667 0.66666667 1.0
Si Si44 1 0.33333333 0.66666667 0.91696167 1.0
Ge Ge45 1 0.33333333 0.66666667 0.16666667 1.0
Ge Ge46 1 1.00000000 1.00000000 0.50000000 1.0
Ge Ge47 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
3.6542320237301564,
2.142426356416882,
2.3824206520919113
],
[
2.189322921596186,
1.2835701453755428,
11.996922345680694
],
[
5.1145831530067705,
2.9986102901868232,
5.980784827928866
],
[
0.7289717923195704,
0.4273862116056014,
8.398558169843737
],
[
5.47867753098522,
3.2120738542240046,
3.5911580527244795
],
[
4.016777859648093,
2.354982031381089,
13.185908229000116
],
[
1.1031463025787067,
0.6467596196083739,
5.942773399755513
],
[
2.547153008673244,
1.4933610411628018,
9.648409408456299
],
[
3.296401936653097,
1.932635460629623,
4.730933589316306
],
[
1.8267770856782493,
1.0710144704113371,
1.1934347687724836
],
[
4.740408642747635,
2.779236882184052,
8.436569598017089
],
[
0.36487741434112214,
0.2139226475684208,
10.788184945048119
],
[
4.380942360285886,
2.56848670737629,
10.795821224266112
],
[
0,
0,
0
],
[
1.4626125850404568,
0.8575097944161352,
3.5835217735064946
],
[
2.921777472663171,
1.7129982508962125,
7.189671498886302
]
] |
[
[
3.926084965286434,
0,
0.5981960238863012
],
[
1.9174699800399082,
3.425996501792425,
0.5981960238863012
],
[
0,
0,
13.18295095
]
] |
[
25,
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
32
] |
[
1,
1,
1
] | -0.278253
| 0
| 0
| 166
| 166
|
[
"Fe",
"Ge",
"Mn",
"Si"
] |
mp-974757
|
mp-974757
|
KBeH3
|
# generated using pymatgen
data_KBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49743800
_cell_length_b 6.86125800
_cell_length_c 9.04422010
_cell_angle_alpha 74.10853320
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBeH3
_chemical_formula_sum 'K4 Be4 H12'
_cell_volume 328.10428560
_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 0.24859200 0.76907600 0.69821500 1
K K1 1 0.74859200 0.23092400 0.80178500 1
K K2 1 0.25140800 0.76907600 0.19821500 1
K K3 1 0.75140800 0.23092400 0.30178500 1
Be Be4 1 0.25594100 0.24589000 0.50297100 1
Be Be5 1 0.75594100 0.75411000 0.99702900 1
Be Be6 1 0.24405900 0.24589000 0.00297100 1
Be Be7 1 0.74405900 0.75411000 0.49702900 1
H H8 1 0.02716200 0.18277800 0.56647200 1
H H9 1 0.46707900 0.16114400 0.58052600 1
H H10 1 0.72594100 0.62433300 0.64614200 1
H H11 1 0.22594100 0.37566700 0.85385800 1
H H12 1 0.96707900 0.83885600 0.91947400 1
H H13 1 0.52716200 0.81722200 0.93352800 1
H H14 1 0.47283800 0.18277800 0.06647200 1
H H15 1 0.03292100 0.16114400 0.08052600 1
H H16 1 0.77405900 0.62433300 0.14614200 1
H H17 1 0.27405900 0.37566700 0.35385800 1
H H18 1 0.53292100 0.83885600 0.41947400 1
H H19 1 0.97283800 0.81722200 0.43352800 1
|
# generated using pymatgen
data_KBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86125800
_cell_length_b 5.49743800
_cell_length_c 9.04422010
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.89146680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBeH3
_chemical_formula_sum 'K4 Be4 H12'
_cell_volume 328.10428573
_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 0.23092400 0.75140800 0.69821500 1.0
K K1 1 0.76907600 0.25140800 0.80178500 1.0
K K2 1 0.23092400 0.74859200 0.19821500 1.0
K K3 1 0.76907600 0.24859200 0.30178500 1.0
Be Be4 1 0.75411000 0.74405900 0.50297100 1.0
Be Be5 1 0.24589000 0.24405900 0.99702900 1.0
Be Be6 1 0.75411000 0.75594100 0.00297100 1.0
Be Be7 1 0.24589000 0.25594100 0.49702900 1.0
H H8 1 0.81722200 0.97283800 0.56647200 1.0
H H9 1 0.83885600 0.53292100 0.58052600 1.0
H H10 1 0.37566700 0.27405900 0.64614200 1.0
H H11 1 0.62433300 0.77405900 0.85385800 1.0
H H12 1 0.16114400 0.03292100 0.91947400 1.0
H H13 1 0.18277800 0.47283800 0.93352800 1.0
H H14 1 0.81722200 0.52716200 0.06647200 1.0
H H15 1 0.83885600 0.96707900 0.08052600 1.0
H H16 1 0.37566700 0.22594100 0.14614200 1.0
H H17 1 0.62433300 0.72594100 0.35385800 1.0
H H18 1 0.16114400 0.46707900 0.41947400 1.0
H H19 1 0.18277800 0.02716200 0.43352800 1.0
|
[
[
4.130818892703999,
1.5238755883410162,
5.880968116889053
],
[
1.3820998927039996,
5.075159541576256,
5.806639941719638
],
[
4.115338107295999,
1.5238755883410162,
1.358858066889054
],
[
1.3666191072960006,
5.075159541576256,
1.2845298917196397
],
[
4.090418220842,
4.976398381821914,
3.1322173115780005
],
[
1.341699220842,
1.6226367480953585,
8.555390747030692
],
[
4.155738779158,
4.976398381821914,
-1.3898927384219983
],
[
1.4070197791579993,
1.6226367480953585,
4.0332806970306905
],
[
5.3481165890439994,
5.392876686941253,
3.5879644235162127
],
[
2.9297001563979994,
5.535640212941884,
3.674427619076454
],
[
1.5066223608420006,
2.4790397301506317,
5.138076571947503
],
[
4.255341360842,
4.1199953997666405,
6.5495314866611904
],
[
0.1809811563979986,
1.0633949169753893,
8.01318043953224
],
[
2.599397589044,
1.2061584429760193,
8.09964363509248
],
[
2.898040410955999,
5.392876686941253,
-0.9341456264837865
],
[
5.316456843602,
5.535640212941884,
-0.847682430923546
],
[
1.2420966391579995,
2.4790397301506317,
0.6159665219475022
],
[
3.990815639158,
4.1199953997666405,
2.0274214366611916
],
[
2.567737843602,
1.0633949169753893,
3.491070389532239
],
[
0.1493214109559994,
1.2061584429760193,
3.57753358509248
]
] |
[
[
5.497438,
0,
3.3662099251055136e-16
],
[
-4.0407436246570627e-16,
6.599035129917272,
-1.878722091391307
],
[
0,
0,
9.0442201
]
] |
[
19,
19,
19,
19,
4,
4,
4,
4,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.203199
| 3.1035
| 0.007877
| 14
| 14
|
[
"Be",
"H",
"K"
] |
mp-1219574
|
mp-1219574
|
Rb5Sb4
|
# generated using pymatgen
data_Rb5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16049668
_cell_length_b 7.16049668
_cell_length_c 11.75142399
_cell_angle_alpha 69.36141189
_cell_angle_beta 69.36141189
_cell_angle_gamma 47.65575315
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Sb4
_chemical_formula_sum 'Rb5 Sb4'
_cell_volume 410.94822971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75022800 0.75022800 0.66594200 1
Rb Rb1 1 0.26005600 0.26005600 0.33211300 1
Rb Rb2 1 0.39515900 0.39515900 0.89553300 1
Rb Rb3 1 0.60472000 0.60472000 0.10039000 1
Rb Rb4 1 0.52807900 0.52807900 0.48354600 1
Sb Sb5 1 0.04206200 0.04206200 0.68291000 1
Sb Sb6 1 0.95590100 0.95590100 0.31871300 1
Sb Sb7 1 0.10031400 0.10031400 0.89042400 1
Sb Sb8 1 0.89878000 0.89878000 0.10932900 1
|
# generated using pymatgen
data_Rb5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.10031799
_cell_length_b 5.78554400
_cell_length_c 11.75142399
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.66329758
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Sb4
_chemical_formula_sum 'Rb10 Sb8'
_cell_volume 821.89645831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75022800 0.00000000 0.33405800 1.0
Rb Rb1 1 0.26005600 0.00000000 0.66788700 1.0
Rb Rb2 1 0.89515900 0.50000000 0.10446700 1.0
Rb Rb3 1 0.10472000 0.50000000 0.89961000 1.0
Rb Rb4 1 0.02807900 0.50000000 0.51645400 1.0
Rb Rb5 1 0.25022800 0.50000000 0.33405800 1.0
Rb Rb6 1 0.76005600 0.50000000 0.66788700 1.0
Rb Rb7 1 0.39515900 0.00000000 0.10446700 1.0
Rb Rb8 1 0.60472000 0.00000000 0.89961000 1.0
Rb Rb9 1 0.52807900 0.00000000 0.51645400 1.0
Sb Sb10 1 0.04206200 0.00000000 0.31709000 1.0
Sb Sb11 1 0.95590100 0.00000000 0.68128700 1.0
Sb Sb12 1 0.60031400 0.50000000 0.10957600 1.0
Sb Sb13 1 0.39878000 0.50000000 0.89067100 1.0
Sb Sb14 1 0.54206200 0.50000000 0.31709000 1.0
Sb Sb15 1 0.45590100 0.50000000 0.68128700 1.0
Sb Sb16 1 0.10031400 0.00000000 0.10957600 1.0
Sb Sb17 1 0.89878000 0.00000000 0.89067100 1.0
|
[
[
6.277155239022278,
5.367696351225513,
10.27530201752625
],
[
1.823842030896329,
0.9515468152695773,
4.449132443460308
],
[
2.994785836916747,
2.0228555606166325,
11.387953331711115
],
[
5.105189262235419,
4.444114806256837,
3.34037895997685
],
[
4.103075464130374,
2.963919423998145,
7.161726680720665
],
[
0.816309000974884,
1.5001052638544574,
8.291145251531471
],
[
7.268285574583987,
4.954836752818208,
6.495837393926917
],
[
2.827913429052921,
5.8528612731899985,
12.024285748898947
],
[
5.262033097532531,
0.5995565929051989,
2.742288370206816
]
] |
[
[
5.596313182655019,
0,
1.4675823998984712
],
[
2.49356934439381,
6.439159636403839,
1.8952698504165577
],
[
0,
0,
11.403965917404634
]
] |
[
37,
37,
37,
37,
37,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.494078
| 0
| 0
| 8
| 8
|
[
"Rb",
"Sb"
] |
mp-6240
|
mp-6240
|
LiIn(SiO3)2
|
# generated using pymatgen
data_LiIn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78873657
_cell_length_b 6.78873657
_cell_length_c 5.45186748
_cell_angle_alpha 74.84488737
_cell_angle_beta 74.84488737
_cell_angle_gamma 85.53187642
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn(SiO3)2
_chemical_formula_sum 'Li2 In2 Si4 O12'
_cell_volume 234.07467086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75741400 0.24258600 0.75000000 1
Li Li1 1 0.24258600 0.75741400 0.25000000 1
In In2 1 0.10979600 0.89020400 0.75000000 1
In In3 1 0.89020400 0.10979600 0.25000000 1
Si Si4 1 0.61444500 0.78348800 0.78074500 1
Si Si5 1 0.38555500 0.21651200 0.21925500 1
Si Si6 1 0.78348800 0.61444500 0.28074600 1
Si Si7 1 0.21651200 0.38555500 0.71925500 1
O O8 1 0.33445100 0.36887000 0.95298600 1
O O9 1 0.36887000 0.33445100 0.45298600 1
O O10 1 0.66554900 0.63113000 0.04701400 1
O O11 1 0.63113000 0.66554900 0.54701400 1
O O12 1 0.96111700 0.79435000 0.16399300 1
O O13 1 0.61525700 0.13200600 0.13120700 1
O O14 1 0.03888300 0.20565100 0.83600700 1
O O15 1 0.79435000 0.96111700 0.66399300 1
O O16 1 0.20565000 0.03888300 0.33600700 1
O O17 1 0.38474300 0.86799400 0.86879300 1
O O18 1 0.13200600 0.61525700 0.63120700 1
O O19 1 0.86799400 0.38474300 0.36879300 1
|
# generated using pymatgen
data_LiIn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96768000
_cell_length_b 9.21917200
_cell_length_c 5.45186748
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.86155059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn(SiO3)2
_chemical_formula_sum 'Li4 In4 Si8 O24'
_cell_volume 468.14934152
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.24258600 0.25000000 1.0
Li Li1 1 0.00000000 0.75741400 0.75000000 1.0
Li Li2 1 0.50000000 0.74258600 0.25000000 1.0
Li Li3 1 0.50000000 0.25741400 0.75000000 1.0
In In4 1 0.00000000 0.89020400 0.25000000 1.0
In In5 1 0.00000000 0.10979600 0.75000000 1.0
In In6 1 0.50000000 0.39020400 0.25000000 1.0
In In7 1 0.50000000 0.60979600 0.75000000 1.0
Si Si8 1 0.19896650 0.58452150 0.21925500 1.0
Si Si9 1 0.80103350 0.41547850 0.78074500 1.0
Si Si10 1 0.19896650 0.41547850 0.71925500 1.0
Si Si11 1 0.80103350 0.58452150 0.28074500 1.0
Si Si12 1 0.69896650 0.08452150 0.21925500 1.0
Si Si13 1 0.30103350 0.91547850 0.78074500 1.0
Si Si14 1 0.69896650 0.91547850 0.71925500 1.0
Si Si15 1 0.30103350 0.08452150 0.28074500 1.0
O O16 1 0.85166050 0.51720950 0.04701400 1.0
O O17 1 0.85166050 0.48279050 0.54701400 1.0
O O18 1 0.14833950 0.48279050 0.95298600 1.0
O O19 1 0.14833950 0.51720950 0.45298600 1.0
O O20 1 0.37773350 0.41661650 0.83600700 1.0
O O21 1 0.87363150 0.25837450 0.86879300 1.0
O O22 1 0.62226650 0.58338350 0.16399300 1.0
O O23 1 0.37773350 0.58338350 0.33600700 1.0
O O24 1 0.62226650 0.41661650 0.66399300 1.0
O O25 1 0.12636850 0.74162550 0.13120700 1.0
O O26 1 0.87363150 0.74162550 0.36879300 1.0
O O27 1 0.12636850 0.25837450 0.63120700 1.0
O O28 1 0.35166050 0.01720950 0.04701400 1.0
O O29 1 0.35166050 0.98279050 0.54701400 1.0
O O30 1 0.64833950 0.98279050 0.95298600 1.0
O O31 1 0.64833950 0.01720950 0.45298600 1.0
O O32 1 0.87773350 0.91661650 0.83600700 1.0
O O33 1 0.37363150 0.75837450 0.86879300 1.0
O O34 1 0.12226650 0.08338350 0.16399300 1.0
O O35 1 0.87773350 0.08338350 0.33600700 1.0
O O36 1 0.12226650 0.91661650 0.66399300 1.0
O O37 1 0.62636850 0.24162550 0.13120700 1.0
O O38 1 0.37363150 0.24162550 0.36879300 1.0
O O39 1 0.62636850 0.75837450 0.63120700 1.0
|
[
[
2.599762228311328,
4.9627965012987865,
2.4037527221151955
],
[
4.358000326757563,
1.5894939254675338,
6.33915510696895
],
[
1.501724438306767,
0.7194152796972343,
6.457753183707279
],
[
5.456038116762125,
5.832875147069086,
2.285154645376867
],
[
1.5208734662811587,
1.41864950488003,
3.044442449594366
],
[
5.4368890887877335,
5.1336409218862915,
5.69846537948978
],
[
4.438611136317017,
2.526268335491889,
2.6989041059347314
],
[
2.519146156491591,
4.026022091274432,
6.044002297850945
],
[
1.3174822535296329,
4.135347057045028,
4.9190333015004875
],
[
4.006969888039776,
4.360870341243898,
5.4162242846821655
],
[
5.640280301539258,
2.416943369721293,
3.823874527583659
],
[
2.9507926670291167,
2.1914200855224233,
3.326683544401981
],
[
4.747966475077687,
1.3474785262644933,
1.5642886306713903
],
[
6.043500697191114,
5.687348776690606,
4.309266615485934
],
[
2.209794384488933,
5.2048053482114005,
7.178618669539967
],
[
1.8340825059512686,
0.25477270866395485,
1.8955780990688658
],
[
5.123680049117623,
6.297517718102366,
6.84732973001528
],
[
0.9142618578777791,
0.8649416500757147,
4.43364121359821
],
[
2.593017387200476,
2.5209478756653545,
6.621702812489641
],
[
4.364745167868416,
4.031342551100966,
2.1212050165945033
]
] |
[
[
5.262260283661115,
0,
1.4252984692633301
],
[
1.6955022714077763,
6.552290426766321,
0.5288727898208156
],
[
0,
0,
6.78873657
]
] |
[
3,
3,
49,
49,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.828163
| 3.6389
| 0.009811
| 15
| 15
|
[
"In",
"Li",
"O",
"Si"
] |
mp-1206006
|
mp-1206006
|
HoU2S3O2
|
# generated using pymatgen
data_HoU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93236462
_cell_length_b 10.93236462
_cell_length_c 10.93236462
_cell_angle_alpha 159.99020990
_cell_angle_beta 159.99020990
_cell_angle_gamma 28.44577161
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoU2S3O2
_chemical_formula_sum 'Ho1 U2 S3 O2'
_cell_volume 152.91247656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.31346900 0.31346900 0.00000000 1
U U2 1 0.68653100 0.68653100 0.00000000 1
S S3 1 0.12847600 0.12847600 0.00000000 1
S S4 1 0.87152400 0.87152400 0.00000000 1
S S5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.75000000 0.25000000 0.50000000 1
O O7 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_HoU2S3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79861000
_cell_length_b 3.79861000
_cell_length_c 21.19451601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoU2S3O2
_chemical_formula_sum 'Ho2 U4 S6 O4'
_cell_volume 305.82495358
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
U U2 1 0.00000000 0.00000000 0.68653100 1.0
U U3 1 0.50000000 0.50000000 0.81346900 1.0
U U4 1 0.50000000 0.50000000 0.18653100 1.0
U U5 1 0.00000000 0.00000000 0.31346900 1.0
S S6 1 0.00000000 0.00000000 0.87152400 1.0
S S7 1 0.50000000 0.50000000 0.62847600 1.0
S S8 1 0.50000000 0.50000000 0.00000000 1.0
S S9 1 0.50000000 0.50000000 0.37152400 1.0
S S10 1 0.00000000 0.00000000 0.12847600 1.0
S S11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.50000000 0.00000000 0.75000000 1.0
O O13 1 0.00000000 0.50000000 0.75000000 1.0
O O14 1 0.00000000 0.50000000 0.25000000 1.0
O O15 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.1361435068827477,
1.1720706501573919,
6.44017252831136
],
[
2.4882771116879803,
2.5669614396422125,
3.1723094818541746
],
[
0.4656510633914928,
0.480375886769094,
2.6395197156571473
],
[
3.1587695551792345,
3.2586562030305095,
6.972962294508384
],
[
1.8122103092853639,
1.869516044899802,
-0.6599413049172347
],
[
2.776527260876066,
0.9347580224499009,
4.806241005116719
],
[
0.8478933576946616,
2.8042740673497026,
4.806241005048813
]
] |
[
[
3.7408442124667682,
0,
-0.6599413048493296
],
[
-0.11642359389604062,
3.739032089799604,
-0.6599413049851399
],
[
0,
0,
10.932364620000001
]
] |
[
67,
92,
92,
16,
16,
16,
8,
8
] |
[
1,
1,
1
] | -2.691553
| 0
| 0.031251
| 139
| 139
|
[
"Ho",
"O",
"S",
"U"
] |
mp-30392
|
mp-30392
|
Li2InAu
|
# generated using pymatgen
data_Li2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63189731
_cell_length_b 4.63189731
_cell_length_c 4.63189731
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InAu
_chemical_formula_sum 'Li2 In1 Au1'
_cell_volume 70.26867596
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_Li2InAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55049200
_cell_length_b 6.55049200
_cell_length_c 6.55049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InAu
_chemical_formula_sum 'Li8 In4 Au4'
_cell_volume 281.07470324
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.00000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.75000000 0.75000000 0.25000000 1.0
Au Au13 1 0.75000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
4.011340738180805,
2.8364462376174973,
6.947845965
],
[
2.674227158787204,
1.8909641584116643,
4.631897309999999
],
[
0,
0,
0
],
[
1.3371135793936013,
0.9454820792058317,
2.3159486549999997
]
] |
[
[
4.011340738180805,
0,
2.3159486550000006
],
[
1.3371135793936015,
3.7819283168233304,
2.315948655
],
[
0,
0,
4.631897309999999
]
] |
[
3,
3,
49,
79
] |
[
1,
1,
1
] | -0.476926
| 0
| 0
| 216
| 216
|
[
"Li",
"In",
"Au"
] |
mp-570934
|
mp-570934
|
NdPt
|
# generated using pymatgen
data_NdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78941814
_cell_length_b 5.78941814
_cell_length_c 4.59936200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.58041372
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPt
_chemical_formula_sum 'Nd2 Pt2'
_cell_volume 97.88980902
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.13743100 0.86256900 0.75000000 1
Nd Nd1 1 0.86256900 0.13743100 0.25000000 1
Pt Pt2 1 0.58743300 0.41256700 0.25000000 1
Pt Pt3 1 0.41256700 0.58743300 0.75000000 1
|
# generated using pymatgen
data_NdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90503400
_cell_length_b 10.90046600
_cell_length_c 4.59936200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdPt
_chemical_formula_sum 'Nd4 Pt4'
_cell_volume 195.77961809
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.86256900 0.75000000 1.0
Nd Nd1 1 0.50000000 0.63743100 0.25000000 1.0
Nd Nd2 1 0.50000000 0.36256900 0.75000000 1.0
Nd Nd3 1 0.00000000 0.13743100 0.25000000 1.0
Pt Pt4 1 0.50000000 0.91256700 0.25000000 1.0
Pt Pt5 1 0.00000000 0.58743300 0.75000000 1.0
Pt Pt6 1 0.00000000 0.41256700 0.25000000 1.0
Pt Pt7 1 0.50000000 0.08743300 0.75000000 1.0
|
[
[
0.5052306363918992,
3.4495214999999995,
1.4102948590161752
],
[
3.1710188007212574,
1.1498405,
3.0621264623584414
],
[
2.1595502355916927,
1.1498405,
0.2387250003136745
],
[
1.5166992015214635,
3.4495214999999995,
4.2336963210609415
]
] |
[
[
3.676249437113156,
0,
-1.3169968186253849
],
[
7.396338206262034e-16,
4.599362,
2.8162969757099843e-16
],
[
0,
0,
5.78941814
]
] |
[
60,
60,
78,
78
] |
[
1,
1,
1
] | -1.135206
| 0
| 0.00627
| 63
| 63
|
[
"Nd",
"Pt"
] |
mp-1111965
|
mp-1111965
|
Cs2RbIrF6
|
# generated using pymatgen
data_Cs2RbIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68170936
_cell_length_b 6.68170936
_cell_length_c 6.68170936
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbIrF6
_chemical_formula_sum 'Cs2 Rb1 Ir1 F6'
_cell_volume 210.93456182
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78365900 0.21634100 0.21634100 1
F F5 1 0.21634100 0.21634100 0.78365900 1
F F6 1 0.21634100 0.78365900 0.78365900 1
F F7 1 0.21634100 0.78365900 0.21634100 1
F F8 1 0.78365900 0.21634100 0.78365900 1
F F9 1 0.78365900 0.78365900 0.21634100 1
|
# generated using pymatgen
data_Cs2RbIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44936400
_cell_length_b 9.44936400
_cell_length_c 9.44936400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbIrF6
_chemical_formula_sum 'Cs8 Rb4 Ir4 F24'
_cell_volume 843.73824643
_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
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21634100 0.00000000 1.0
F F17 1 0.71634100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78365900 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71634100 1.0
F F20 1 0.00000000 0.50000000 0.28365900 1.0
F F21 1 0.78365900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71634100 0.50000000 1.0
F F23 1 0.71634100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28365900 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21634100 1.0
F F26 1 0.00000000 0.00000000 0.78365900 1.0
F F27 1 0.78365900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21634100 0.50000000 1.0
F F29 1 0.21634100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78365900 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21634100 1.0
F F32 1 0.50000000 0.50000000 0.78365900 1.0
F F33 1 0.28365900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71634100 0.00000000 1.0
F F35 1 0.21634100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28365900 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71634100 1.0
F F38 1 0.50000000 0.00000000 0.28365900 1.0
F F39 1 0.28365900 0.50000000 0.00000000 1.0
|
[
[
1.9288433488214187,
1.3638982117981977,
3.34085468
],
[
5.786530046464262,
4.091694635394588,
10.022564039999999
],
[
3.8576866976428406,
2.7277964235963923,
6.681709359999999
],
[
0,
0,
0
],
[
2.7634191466761697,
4.27532443503825,
4.78638236465176
],
[
1.6691515957094996,
1.1802684121545346,
6.681709359999999
],
[
4.951954248609513,
1.1802684121545346,
8.57703635534824
],
[
2.7634191466761697,
4.27532443503825,
8.57703635534824
],
[
4.951954248609513,
1.1802684121545346,
4.78638236465176
],
[
6.046221799576183,
4.275324435038249,
6.68170936
]
] |
[
[
5.7865300464642635,
0,
3.340854679999999
],
[
1.9288433488214196,
5.455592847192784,
3.34085468
],
[
0,
0,
6.681709359999999
]
] |
[
55,
55,
37,
77,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.537534
| 2.5533
| 0.001807
| 225
| 225
|
[
"Cs",
"F",
"Ir",
"Rb"
] |
mp-557224
|
mp-557224
|
HgSeO3
|
# generated using pymatgen
data_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37650200
_cell_length_b 4.63223300
_cell_length_c 7.49879072
_cell_angle_alpha 76.98302129
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgSeO3
_chemical_formula_sum 'Hg4 Se4 O12'
_cell_volume 351.17759811
_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
Hg Hg0 1 0.83171300 0.89336800 0.40249100 1
Hg Hg1 1 0.16828700 0.10663200 0.59750900 1
Hg Hg2 1 0.33171300 0.10663200 0.09750900 1
Hg Hg3 1 0.66828700 0.89336800 0.90249100 1
Se Se4 1 0.41764700 0.67259900 0.67740600 1
Se Se5 1 0.08235300 0.67259900 0.17740600 1
Se Se6 1 0.91764700 0.32740100 0.82259400 1
Se Se7 1 0.58235300 0.32740100 0.32259400 1
O O8 1 0.52828800 0.17442000 0.13877200 1
O O9 1 0.71842800 0.49369100 0.22649200 1
O O10 1 0.28157200 0.50630900 0.77350800 1
O O11 1 0.35505500 0.99053600 0.52840300 1
O O12 1 0.02828800 0.82558000 0.36122800 1
O O13 1 0.14494500 0.99053600 0.02840300 1
O O14 1 0.64494500 0.00946400 0.47159700 1
O O15 1 0.97171200 0.17442000 0.63877200 1
O O16 1 0.47171200 0.82558000 0.86122800 1
O O17 1 0.21842800 0.50630900 0.27350800 1
O O18 1 0.85505500 0.00946400 0.97159700 1
O O19 1 0.78157200 0.49369100 0.72649200 1
|
# generated using pymatgen
data_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63223300
_cell_length_b 10.37650200
_cell_length_c 7.49879072
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.01697871
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgSeO3
_chemical_formula_sum 'Hg4 Se4 O12'
_cell_volume 351.17759830
_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
Hg Hg0 1 0.10663200 0.16828700 0.40249100 1.0
Hg Hg1 1 0.89336800 0.83171300 0.59750900 1.0
Hg Hg2 1 0.89336800 0.66828700 0.09750900 1.0
Hg Hg3 1 0.10663200 0.33171300 0.90249100 1.0
Se Se4 1 0.32740100 0.58235300 0.67740600 1.0
Se Se5 1 0.32740100 0.91764700 0.17740600 1.0
Se Se6 1 0.67259900 0.08235300 0.82259400 1.0
Se Se7 1 0.67259900 0.41764700 0.32259400 1.0
O O8 1 0.82558000 0.47171200 0.13877200 1.0
O O9 1 0.50630900 0.28157200 0.22649200 1.0
O O10 1 0.49369100 0.71842800 0.77350800 1.0
O O11 1 0.00946400 0.64494500 0.52840300 1.0
O O12 1 0.17442000 0.97171200 0.36122800 1.0
O O13 1 0.00946400 0.85505500 0.02840300 1.0
O O14 1 0.99053600 0.35505500 0.47159700 1.0
O O15 1 0.82558000 0.02828800 0.63877200 1.0
O O16 1 0.17442000 0.52828800 0.86122800 1.0
O O17 1 0.49369100 0.78157200 0.27350800 1.0
O O18 1 0.99053600 0.14494500 0.97159700 1.0
O O19 1 0.50630900 0.21842800 0.72649200 1.0
|
[
[
-0.1858734947964744,
2.9406382892209884,
1.7462303920739999
],
[
3.1290804940847203,
4.365458714739319,
8.630271607926002
],
[
3.973593494440597,
0.7124102127591657,
6.934481392074002
],
[
-1.0303864951523516,
6.593686791201143,
3.442020607926001
],
[
0.3724413693948536,
4.949193947064736,
6.042787069206001
],
[
1.2169543697507308,
1.2961454450845822,
9.521965930794
],
[
1.7262526295375156,
6.009951558875725,
0.8545360692060007
],
[
2.5707656298933927,
2.3569030568955713,
4.333714930794001
],
[
3.5898894039692286,
1.01388169343358,
4.894720511424
],
[
1.9627903810437939,
1.6547725226209782,
2.9217324211439997
],
[
0.9804166182444525,
5.65132448133933,
7.454769578856001
],
[
-0.848646952742093,
3.8605635751836385,
6.692273082390002
],
[
0.1978305956748946,
2.6391668085465736,
10.082971511424
],
[
-0.00413395238621584,
0.2075150732034847,
8.87247991761
],
[
3.7918539520303387,
3.445533428776669,
3.684228917610001
],
[
2.7453764036133514,
4.666930195413733,
0.29353048857600034
],
[
-0.6466824046809826,
6.2922153105267284,
5.481781488576001
],
[
1.8249296186003297,
1.9982759793591758,
8.109983421144
],
[
2.947340951674461,
7.098581930756824,
1.5040220823900006
],
[
1.1182773806879167,
5.307821024601132,
2.2665185788559987
]
] |
[
[
4.632233,
0,
2.8364246581773707e-16
],
[
-1.6890260007117541,
7.306097003960307,
4.591685026361938e-16
],
[
0,
0,
10.376502
]
] |
[
80,
80,
80,
80,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.048977
| 2.5864
| 0
| 14
| 14
|
[
"Hg",
"O",
"Se"
] |
mp-19860
|
mp-19860
|
CeTiGe
|
# generated using pymatgen
data_CeTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06242100
_cell_length_b 4.06242100
_cell_length_c 7.84513200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTiGe
_chemical_formula_sum 'Ce2 Ti2 Ge2'
_cell_volume 129.47028750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.35450600 1
Ce Ce1 1 0.50000000 0.00000000 0.64549400 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.50000000 0.00000000 0.23086500 1
Ge Ge5 1 0.00000000 0.50000000 0.76913500 1
|
# generated using pymatgen
data_CeTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06242100
_cell_length_b 4.06242100
_cell_length_c 7.84513200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTiGe
_chemical_formula_sum 'Ce2 Ti2 Ge2'
_cell_volume 129.47028750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.35450600 1.0
Ce Ce1 1 0.50000000 0.00000000 0.64549400 1.0
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.23086500 1.0
Ge Ge5 1 0.00000000 0.50000000 0.76913500 1.0
|
[
[
-1.2437577186097473e-16,
2.0312105,
2.7811463647920003
],
[
2.0312105,
0,
5.063985635208001
],
[
2.0312105,
2.0312105,
2.4875154372194945e-16
],
[
0,
0,
0
],
[
2.0312105,
0,
1.8111663991800002
],
[
-1.2437577186097473e-16,
2.0312105,
6.03396560082
]
] |
[
[
4.062421,
0,
2.4875154372194945e-16
],
[
-2.4875154372194945e-16,
4.062421,
2.4875154372194945e-16
],
[
0,
0,
7.845132
]
] |
[
58,
58,
22,
22,
32,
32
] |
[
1,
1,
1
] | -0.576236
| 0
| 0.011706
| 129
| 129
|
[
"Ce",
"Ge",
"Ti"
] |
mp-1185629
|
mp-1185629
|
MgIn2
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75979630
_cell_length_b 5.75979630
_cell_length_c 5.27524500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000342
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg2 In4'
_cell_volume 151.56101319
_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 0.66666700 0.33333300 0.00000000 1
Mg Mg1 1 0.33333300 0.66666700 0.00000000 1
In In2 1 0.65951400 0.00000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
In In4 1 0.34048600 0.34048600 0.50000000 1
In In5 1 0.00000000 0.65951400 0.50000000 1
|
# generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75979630
_cell_length_b 5.75979630
_cell_length_c 5.27524500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn2
_chemical_formula_sum 'Mg2 In4'
_cell_volume 151.56101855
_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 0.66666667 0.33333333 0.00000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.00000000 1.0
In In2 1 0.65951400 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
In In4 1 0.34048600 0.34048600 0.50000000 1.0
In In5 1 0.00000000 0.65951400 0.50000000 1.0
|
[
[
5.275245000000001,
1.6627099148405784,
2.87989824924759
],
[
5.275245000000001,
3.325419829681157,
1.9849517912600914e-7
],
[
2.6376225000000004,
1.6983883441932273,
0.980565102878144
],
[
0,
0,
0
],
[
2.6376225000000013,
3.289741400328507,
3.8604633478664256
],
[
2.6376225000000018,
4.988129744521735,
0.9187684447409694
]
] |
[
[
5.275245,
0,
3.2301559519840397e-16
],
[
1.9097397406062394e-15,
4.988129744521735,
-2.879897852257231
],
[
0,
0,
5.7597963000000005
]
] |
[
12,
12,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.031975
| 0
| 0.031232
| 189
| 189
|
[
"In",
"Mg"
] |
mp-755459
|
mp-755459
|
Rb2O
|
# generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51904700
_cell_length_b 4.37091300
_cell_length_c 7.72825216
_cell_angle_alpha 57.47164502
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2O
_chemical_formula_sum 'Rb4 O2'
_cell_volume 185.66487598
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.85083900 0.78480200 0.72714500 1
Rb Rb1 1 0.14916100 0.21519800 0.27285500 1
Rb Rb2 1 0.64916100 0.78480200 0.22714500 1
Rb Rb3 1 0.35083900 0.21519800 0.77285500 1
O O4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37091300
_cell_length_b 6.51904700
_cell_length_c 7.72825216
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.52835498
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2O
_chemical_formula_sum 'Rb4 O2'
_cell_volume 185.66487596
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.21519800 0.14916100 0.72714500 1.0
Rb Rb1 1 0.78480200 0.85083900 0.27285500 1.0
Rb Rb2 1 0.21519800 0.35083900 0.22714500 1.0
Rb Rb3 1 0.78480200 0.64916100 0.77285500 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
O O5 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.1320736154236566,
0.9723875695670006,
1.7084133762985447
],
[
2.2364552439904983,
5.5466594304329995,
4.666681685973885
],
[
4.316338045130735,
2.2871359304330006,
4.89596090743476
],
[
0.05219081428342036,
4.2319110695669995,
1.47913415483767
],
[
2.184264429707078,
3.2595235,
-0.07217350281554415
],
[
-3.9917650210205773e-16,
6.519047,
3.259721033951759
]
] |
[
[
4.368528859414156,
0,
-0.14434700563108874
],
[
-3.9917650210205773e-16,
6.519047,
3.9917650210205773e-16
],
[
0,
0,
6.519442067903519
]
] |
[
37,
37,
37,
37,
8,
8
] |
[
1,
1,
1
] | -1.115082
| 0.4129
| 0.018086
| 14
| 14
|
[
"O",
"Rb"
] |
mp-10136
|
mp-10136
|
Ti2ReB2
|
# generated using pymatgen
data_Ti2ReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94909500
_cell_length_b 5.94909500
_cell_length_c 3.17834700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2ReB2
_chemical_formula_sum 'Ti4 Re2 B4'
_cell_volume 112.48720306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.81991900 0.68008100 0.50000000 1
Ti Ti1 1 0.31991900 0.81991900 0.50000000 1
Ti Ti2 1 0.18008100 0.31991900 0.50000000 1
Ti Ti3 1 0.68008100 0.18008100 0.50000000 1
Re Re4 1 0.50000000 0.50000000 0.00000000 1
Re Re5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.10822200 0.60822200 0.00000000 1
B B7 1 0.60822200 0.89177800 0.00000000 1
B B8 1 0.39177800 0.10822200 0.00000000 1
B B9 1 0.89177800 0.39177800 0.00000000 1
|
# generated using pymatgen
data_Ti2ReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94909500
_cell_length_b 5.94909500
_cell_length_c 3.17834700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2ReB2
_chemical_formula_sum 'Ti4 Re2 B4'
_cell_volume 112.48720306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.68008100 0.81991900 0.50000000 1.0
Ti Ti1 1 0.81991900 0.31991900 0.50000000 1.0
Ti Ti2 1 0.31991900 0.18008100 0.50000000 1.0
Ti Ti3 1 0.18008100 0.68008100 0.50000000 1.0
Re Re4 1 0.50000000 0.50000000 0.00000000 1.0
Re Re5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.60822200 0.10822200 0.00000000 1.0
B B7 1 0.89177800 0.60822200 0.00000000 1.0
B B8 1 0.10822200 0.39177800 0.00000000 1.0
B B9 1 0.39177800 0.89177800 0.00000000 1.0
|
[
[
1.5891734999999996,
4.877776023305,
4.045866476695
],
[
1.5891734999999998,
1.903228523305,
4.877776023305
],
[
1.5891735,
1.071318976695,
1.9032285233050001
],
[
1.5891734999999996,
4.045866476695,
1.0713189766950002
],
[
-1.8213850373933804e-16,
2.9745475,
2.9745475
],
[
0,
0,
0
],
[
-3.942278630335725e-17,
0.64382295909,
3.6183704590900003
],
[
-2.2156129004269528e-16,
3.6183704590899994,
5.305272040909999
],
[
-1.4271571743598074e-16,
2.3307245409099995,
0.6438229590900001
],
[
-3.2485422117531876e-16,
5.3052720409099985,
2.33072454091
]
] |
[
[
3.178347,
0,
1.9461762400647964e-16
],
[
-3.642770074786761e-16,
5.949095,
3.642770074786761e-16
],
[
0,
0,
5.949095
]
] |
[
22,
22,
22,
22,
75,
75,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.831624
| 0
| 0
| 127
| 127
|
[
"Ti",
"Re",
"B"
] |
mp-862618
|
mp-862618
|
LiErHg2
|
# generated using pymatgen
data_LiErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00592003
_cell_length_b 5.00592003
_cell_length_c 5.00592003
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErHg2
_chemical_formula_sum 'Li1 Er1 Hg2'
_cell_volume 88.70267658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07944000
_cell_length_b 7.07944000
_cell_length_c 7.07944000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErHg2
_chemical_formula_sum 'Li4 Er4 Hg8'
_cell_volume 354.81070610
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.8901692768622396,
2.0436582944463106,
5.0059200299999995
],
[
4.335253915293359,
3.065487441669465,
7.508880045
],
[
1.44508463843112,
1.0218291472231558,
2.502960015
]
] |
[
[
4.33525391529336,
0,
2.5029600149999998
],
[
1.4450846384311187,
4.0873165888926195,
2.502960015
],
[
0,
0,
5.0059200299999995
]
] |
[
3,
68,
80,
80
] |
[
1,
1,
1
] | -0.431965
| 0
| 0
| 225
| 225
|
[
"Er",
"Hg",
"Li"
] |
mp-573514
|
mp-573514
|
CsSb
|
# generated using pymatgen
data_CsSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55911500
_cell_length_b 7.78656700
_cell_length_c 13.49537600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSb
_chemical_formula_sum 'Cs8 Sb8'
_cell_volume 794.33183143
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.59283500 0.89456700 0.58342000 1
Cs Cs1 1 0.82594300 0.33646500 0.71681900 1
Cs Cs2 1 0.40716500 0.39456700 0.91658000 1
Cs Cs3 1 0.32594300 0.16353500 0.28318100 1
Cs Cs4 1 0.09283500 0.60543300 0.41658000 1
Cs Cs5 1 0.90716500 0.10543300 0.08342000 1
Cs Cs6 1 0.17405700 0.83646500 0.78318100 1
Cs Cs7 1 0.67405700 0.66353500 0.21681900 1
Sb Sb8 1 0.58925200 0.43401900 0.46949800 1
Sb Sb9 1 0.08925200 0.06598100 0.53050200 1
Sb Sb10 1 0.67598900 0.82403700 0.88701200 1
Sb Sb11 1 0.41074800 0.93401900 0.03050200 1
Sb Sb12 1 0.32401100 0.32403700 0.61298800 1
Sb Sb13 1 0.82401100 0.17596300 0.38701200 1
Sb Sb14 1 0.91074800 0.56598100 0.96949800 1
Sb Sb15 1 0.17598900 0.67596300 0.11298800 1
|
# generated using pymatgen
data_CsSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55911500
_cell_length_b 7.78656700
_cell_length_c 13.49537600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSb
_chemical_formula_sum 'Cs8 Sb8'
_cell_volume 794.33183143
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.59283500 0.89456700 0.58342000 1.0
Cs Cs1 1 0.82594300 0.33646500 0.71681900 1.0
Cs Cs2 1 0.40716500 0.39456700 0.91658000 1.0
Cs Cs3 1 0.32594300 0.16353500 0.28318100 1.0
Cs Cs4 1 0.09283500 0.60543300 0.41658000 1.0
Cs Cs5 1 0.90716500 0.10543300 0.08342000 1.0
Cs Cs6 1 0.17405700 0.83646500 0.78318100 1.0
Cs Cs7 1 0.67405700 0.66353500 0.21681900 1.0
Sb Sb8 1 0.58925200 0.43401900 0.46949800 1.0
Sb Sb9 1 0.08925200 0.06598100 0.53050200 1.0
Sb Sb10 1 0.67598900 0.82403700 0.88701200 1.0
Sb Sb11 1 0.41074800 0.93401900 0.03050200 1.0
Sb Sb12 1 0.32401100 0.32403700 0.61298800 1.0
Sb Sb13 1 0.82401100 0.17596300 0.38701200 1.0
Sb Sb14 1 0.91074800 0.56598100 0.96949800 1.0
Sb Sb15 1 0.17598900 0.67596300 0.11298800 1.0
|
[
[
4.481307941025,
6.965605881489,
7.873472265920001
],
[
6.243398120445,
2.619907265655,
9.673741928944
],
[
3.077807058975,
3.0723223814889997,
12.36959173408
],
[
2.463840620445,
1.2733762343450001,
3.8216340710560006
],
[
0.7017504410249997,
4.714244618511,
5.621903734080001
],
[
6.857364558975,
0.820961118511,
1.1257842659200004
],
[
1.3157168795549996,
6.513190765655,
10.569322071056002
],
[
5.095274379555001,
5.166659734345,
2.926053928944001
],
[
4.45422363198,
3.379518022773,
6.336052041248001
],
[
0.67466613198,
0.513765477227,
7.159323958752001
],
[
5.109878589735,
6.416419310979,
11.970560456512
],
[
3.1048913680199997,
7.272801522773,
0.41163595875200065
],
[
2.449236410265,
2.5231358109790003,
8.272503543488
],
[
6.228793910265001,
1.370147689021,
5.222872456512001
],
[
6.884448868020001,
4.407048977226999,
13.083740041248001
],
[
1.330321089735,
5.2634311890209995,
1.5248155434880004
]
] |
[
[
7.559115,
0,
4.628622994568373e-16
],
[
-4.767897176448204e-16,
7.786567,
4.767897176448204e-16
],
[
0,
0,
13.495376
]
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.534668
| 0.5564
| 0
| 19
| 19
|
[
"Cs",
"Sb"
] |
mp-1173014
|
mp-1173014
|
Li5GeP3
|
# generated using pymatgen
data_Li5GeP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13660131
_cell_length_b 7.13660131
_cell_length_c 8.34013085
_cell_angle_alpha 73.14344175
_cell_angle_beta 73.14344175
_cell_angle_gamma 48.49003769
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5GeP3
_chemical_formula_sum 'Li10 Ge2 P6'
_cell_volume 301.57181041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.58480000 0.08043300 0.08678200 1
Li Li1 1 0.58712000 0.08314600 0.57795100 1
Li Li2 1 0.91956700 0.41520000 0.41321800 1
Li Li3 1 0.91685400 0.41288000 0.92204900 1
Li Li4 1 0.08314600 0.58712000 0.07795100 1
Li Li5 1 0.25429400 0.74570600 0.75000000 1
Li Li6 1 0.08043300 0.58480000 0.58678200 1
Li Li7 1 0.41288000 0.91685400 0.42204900 1
Li Li8 1 0.74570600 0.25429400 0.25000000 1
Li Li9 1 0.41520000 0.91956700 0.91321800 1
Ge Ge10 1 0.23310200 0.76689800 0.25000000 1
Ge Ge11 1 0.76689800 0.23310200 0.75000000 1
P P12 1 0.13864300 0.17891000 0.67345500 1
P P13 1 0.86135700 0.82109000 0.32654500 1
P P14 1 0.17891000 0.13864300 0.17345500 1
P P15 1 0.50000000 0.50000000 0.00000000 1
P P16 1 0.82109000 0.86135700 0.82654500 1
P P17 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li5GeP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.01427399
_cell_length_b 5.86114200
_cell_length_c 8.34013085
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.54367132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5GeP3
_chemical_formula_sum 'Li20 Ge4 P12'
_cell_volume 603.14361973
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.83261650 0.24781650 0.91321800 1.0
Li Li1 1 0.83513300 0.24801300 0.42204900 1.0
Li Li2 1 0.66738350 0.74781650 0.58678200 1.0
Li Li3 1 0.66486700 0.74801300 0.07795100 1.0
Li Li4 1 0.83513300 0.75198700 0.92204900 1.0
Li Li5 1 0.00000000 0.74570600 0.25000000 1.0
Li Li6 1 0.83261650 0.75218350 0.41321800 1.0
Li Li7 1 0.66486700 0.25198700 0.57795100 1.0
Li Li8 1 0.00000000 0.25429400 0.75000000 1.0
Li Li9 1 0.66738350 0.25218350 0.08678200 1.0
Li Li10 1 0.33261650 0.74781650 0.91321800 1.0
Li Li11 1 0.33513300 0.74801300 0.42204900 1.0
Li Li12 1 0.16738350 0.24781650 0.58678200 1.0
Li Li13 1 0.16486700 0.24801300 0.07795100 1.0
Li Li14 1 0.33513300 0.25198700 0.92204900 1.0
Li Li15 1 0.50000000 0.24570600 0.25000000 1.0
Li Li16 1 0.33261650 0.25218350 0.41321800 1.0
Li Li17 1 0.16486700 0.75198700 0.57795100 1.0
Li Li18 1 0.50000000 0.75429400 0.75000000 1.0
Li Li19 1 0.16738350 0.75218350 0.08678200 1.0
Ge Ge20 1 0.00000000 0.76689800 0.75000000 1.0
Ge Ge21 1 0.00000000 0.23310200 0.25000000 1.0
Ge Ge22 1 0.50000000 0.26689800 0.75000000 1.0
Ge Ge23 1 0.50000000 0.73310200 0.25000000 1.0
P P24 1 0.65877650 0.52013350 0.32654500 1.0
P P25 1 0.84122350 0.97986650 0.67345500 1.0
P P26 1 0.65877650 0.47986650 0.82654500 1.0
P P27 1 0.00000000 0.50000000 0.00000000 1.0
P P28 1 0.84122350 0.02013350 0.17345500 1.0
P P29 1 0.00000000 0.50000000 0.50000000 1.0
P P30 1 0.15877650 0.02013350 0.32654500 1.0
P P31 1 0.34122350 0.47986650 0.67345500 1.0
P P32 1 0.15877650 0.97986650 0.82654500 1.0
P P33 1 0.50000000 0.00000000 0.00000000 1.0
P P34 1 0.34122350 0.52013350 0.17345500 1.0
P P35 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.4524876954993866,
2.065276842160698,
0.030990417674117223
],
[
1.4536394099016388,
2.034226773466369,
4.137819677706009
],
[
-1.478083302596759,
4.104019540579232,
2.0696272488831973
],
[
-1.4769315881945069,
4.135069609273562,
6.302928838851305
],
[
4.4075025862906525,
2.034226773466368,
-0.03224574729399005
],
[
4.370688753412568,
0,
6.255098137499999
],
[
4.408654300692904,
2.065276842160698,
4.201055842674117
],
[
1.4769315881945058,
4.135069609273562,
2.132863413851305
],
[
1.4904532427797232,
0,
2.0850327125000003
],
[
1.4780833025967586,
4.104019540579231,
6.239692673883197
],
[
4.494898074595875,
0,
2.0850327125000003
],
[
1.3662439215964164,
0,
6.255098137499999
],
[
3.0485763004764825,
4.210217808511718,
4.204414407180814
],
[
-0.11800530238033746,
1.959078574228212,
2.0662686843765004
],
[
2.812565695715807,
4.210217808511718,
0.03434898218081434
],
[
2.9305709980961456,
0,
2.3692281406602586e-16
],
[
0.11800530238033724,
1.959078574228212,
6.236334109376499
],
[
2.9305709980961456,
0,
4.170065425
]
] |
[
[
5.861141996192291,
0,
3.5889143924925088e-16
],
[
-2.930570998096147,
6.169296382739931,
-2.069447758442686
],
[
0,
0,
8.34013085
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.515743
| 0
| 0.0264
| 15
| 15
|
[
"Ge",
"Li",
"P"
] |
mp-27487
|
mp-27487
|
Li2ThN2
|
# generated using pymatgen
data_Li2ThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69915457
_cell_length_b 3.69915457
_cell_length_c 5.54453800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ThN2
_chemical_formula_sum 'Li2 Th1 N2'
_cell_volume 65.70537672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.40357700 1
Li Li1 1 0.66666700 0.33333300 0.59642300 1
Th Th2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.33333300 0.66666700 0.77285600 1
N N4 1 0.66666700 0.33333300 0.22714400 1
|
# generated using pymatgen
data_Li2ThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69915457
_cell_length_b 3.69915457
_cell_length_c 5.54453800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2ThN2
_chemical_formula_sum 'Li2 Th1 N2'
_cell_volume 65.70538336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.40357700 1.0
Li Li1 1 0.66666667 0.33333333 0.59642300 1.0
Th Th2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.33333333 0.66666667 0.77285600 1.0
N N4 1 0.66666667 0.33333333 0.22714400 1.0
|
[
[
1.8495769976087053,
1.0678539986902418,
3.306889987574001
],
[
-2.1091106621249397e-16,
2.135707997380484,
2.237648012426001
],
[
0,
0,
0
],
[
1.8495769976087053,
1.0678539986902418,
1.2594085394720016
],
[
-2.1091106621249397e-16,
2.135707997380484,
4.285129460528
]
] |
[
[
3.69915399521741,
0,
1.0478850424147082e-15
],
[
-1.8495769976087055,
3.2035619960707256,
2.265078901850902e-16
],
[
0,
0,
5.544538
]
] |
[
3,
3,
90,
7,
7
] |
[
1,
1,
1
] | -1.207741
| 2.2803
| 0
| 164
| 164
|
[
"Li",
"N",
"Th"
] |
mp-761283
|
mp-761283
|
Li5V5O9F
|
# generated using pymatgen
data_Li5V5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20393100
_cell_length_b 5.26314353
_cell_length_c 7.95779111
_cell_angle_alpha 70.77056982
_cell_angle_beta 70.96197000
_cell_angle_gamma 80.58575410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5V5O9F
_chemical_formula_sum 'Li5 V5 O9 F1'
_cell_volume 194.15413208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51421400 0.30370100 0.91125200 1
Li Li1 1 0.50648200 0.87773800 0.69424700 1
Li Li2 1 0.50960400 0.51175200 0.48287100 1
Li Li3 1 0.49751700 0.09963800 0.30385100 1
Li Li4 1 0.49352200 0.70217000 0.10316800 1
V V5 1 0.99067500 0.62007400 0.80239300 1
V V6 1 0.99012500 0.20051900 0.59488600 1
V V7 1 0.99847000 0.79473000 0.40231800 1
V V8 1 0.99903800 0.39491600 0.19822200 1
V V9 1 0.99401300 0.99115800 0.00801400 1
O O10 1 0.76557900 0.97504200 0.84632700 1
O O11 1 0.23391400 0.65568000 0.96130200 1
O O12 1 0.76981100 0.54331300 0.64160600 1
O O13 1 0.76653900 0.14832300 0.44154100 1
O O14 1 0.22905100 0.86606700 0.54668400 1
O O15 1 0.76920500 0.74185600 0.25090700 1
O O16 1 0.22530900 0.44162300 0.35571900 1
O O17 1 0.77473600 0.33668700 0.04944300 1
O O18 1 0.22595900 0.04053400 0.15519100 1
F F19 1 0.24623900 0.25447800 0.75005900 1
|
# generated using pymatgen
data_Li5V5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20393100
_cell_length_b 5.26314353
_cell_length_c 7.95779111
_cell_angle_alpha 70.77056982
_cell_angle_beta 70.96197000
_cell_angle_gamma 80.58575410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5V5O9F
_chemical_formula_sum 'Li5 V5 O9 F1'
_cell_volume 194.15413188
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51421400 0.30370100 0.91125200 1.0
Li Li1 1 0.50648200 0.87773800 0.69424700 1.0
Li Li2 1 0.50960400 0.51175200 0.48287100 1.0
Li Li3 1 0.49751700 0.09963800 0.30385100 1.0
Li Li4 1 0.49352200 0.70217000 0.10316800 1.0
V V5 1 0.99067500 0.62007400 0.80239300 1.0
V V6 1 0.99012500 0.20051900 0.59488600 1.0
V V7 1 0.99847000 0.79473000 0.40231800 1.0
V V8 1 0.99903800 0.39491600 0.19822200 1.0
V V9 1 0.99401300 0.99115800 0.00801400 1.0
O O10 1 0.76557900 0.97504200 0.84632700 1.0
O O11 1 0.23391400 0.65568000 0.96130200 1.0
O O12 1 0.76981100 0.54331300 0.64160600 1.0
O O13 1 0.76653900 0.14832300 0.44154100 1.0
O O14 1 0.22905100 0.86606700 0.54668400 1.0
O O15 1 0.76920500 0.74185600 0.25090700 1.0
O O16 1 0.22530900 0.44162300 0.35571900 1.0
O O17 1 0.77473600 0.33668700 0.04944300 1.0
O O18 1 0.22595900 0.04053400 0.15519100 1.0
F F19 1 0.24623900 0.25447800 0.75005900 1.0
|
[
[
2.624491288944556,
1.5062535840445095,
8.650874168807373
],
[
2.765876075204166,
4.353281709154924,
7.905918838470544
],
[
2.6668416893887867,
2.5381157261317737,
5.5947230262996115
],
[
2.478572110706797,
0.49417056449279667,
3.4352327921813957
],
[
2.6472466585061403,
3.4825241902678394,
2.875902035810016
],
[
5.067225459710356,
3.075355974701483,
9.141798346352203
],
[
4.933383949080209,
0.9945059858842118,
6.762300154708784
],
[
5.160161700669672,
3.941590284021762,
6.274070189154698
],
[
5.037990190948219,
1.9586489356193146,
3.957833374453056
],
[
5.199631873041806,
4.915806302430311,
3.469208810745054
],
[
4.070862075454336,
4.835876428111618,
9.72462600981457
],
[
1.3556293007844502,
3.2519496148722067,
9.183481698253145
],
[
3.9567394996784757,
2.69464754316902,
7.354312949736423
],
[
3.8171857118594605,
0.7356315927383636,
5.071997635067048
],
[
1.3974652604153688,
4.295397521814799,
6.240473448605201
],
[
4.015814912706258,
3.679353241658485,
4.588342674123102
],
[
1.2463932797261172,
2.1902997571509095,
3.9787199025121693
],
[
3.916384072182301,
1.6698529160298905,
2.2921929650038058
],
[
1.1242266382375143,
0.2010348427422371,
1.688805564349744
],
[
1.2908600251027282,
1.2621242589272959,
6.827922060954247
]
] |
[
[
4.919287797065211,
0,
1.697499756231589
],
[
0.3125595031444278,
4.959659612726035,
1.7334251931563718
],
[
0,
0,
7.95779111
]
] |
[
3,
3,
3,
3,
3,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -2.4654
| 1.0925
| 0.057432
| 1
| 1
|
[
"F",
"Li",
"O",
"V"
] |
mp-977572
|
mp-977572
|
Hf2MnRh
|
# generated using pymatgen
data_Hf2MnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54287257
_cell_length_b 4.54287257
_cell_length_c 4.54287257
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2MnRh
_chemical_formula_sum 'Hf2 Mn1 Rh1'
_cell_volume 66.29437284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2MnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42459200
_cell_length_b 6.42459200
_cell_length_c 6.42459200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2MnRh
_chemical_formula_sum 'Hf8 Mn4 Rh4'
_cell_volume 265.17749143
_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
Hf Hf0 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.9342430517755003,
2.7819299407465135,
6.814308854999999
],
[
1.3114143505918334,
0.9273099802488378,
2.2714362849999987
],
[
2.622828701183667,
1.854619960497676,
4.542872569999999
],
[
0,
0,
0
]
] |
[
[
3.9342430517755007,
0,
2.2714362849999996
],
[
1.3114143505918325,
3.7092399209953513,
2.271436285
],
[
0,
0,
4.542872569999999
]
] |
[
72,
72,
25,
45
] |
[
1,
1,
1
] | -0.548043
| 0
| 0
| 225
| 225
|
[
"Hf",
"Mn",
"Rh"
] |
mp-865604
|
mp-865604
|
Li5Mg
|
# generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27295973
_cell_length_b 5.27295973
_cell_length_c 4.98597600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li5 Mg1'
_cell_volume 120.05762264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.66521000 0.00000000 1
Li Li1 1 0.33333300 0.66666700 0.50000000 1
Li Li2 1 0.66521000 0.00000000 0.00000000 1
Li Li3 1 0.66666700 0.33333300 0.50000000 1
Li Li4 1 0.33479000 0.33479000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27295973
_cell_length_b 5.27295973
_cell_length_c 4.98597600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li5 Mg1'
_cell_volume 120.05761858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.66521000 0.00000000 1.0
Li Li1 1 0.33333333 0.66666667 0.50000000 1.0
Li Li2 1 0.66521000 0.00000000 0.00000000 1.0
Li Li3 1 0.66666667 0.33333333 0.50000000 1.0
Li Li4 1 0.33479000 0.33479000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
9.196238329658163e-32,
1.5548506677721836e-16,
3.5076255419933
],
[
2.4929880000000013,
3.0443448238427946,
-1.8065505412488154e-7
],
[
4.985976000000001,
1.5288243053614938,
0.8826670032810923
],
[
2.4929880000000004,
1.5221724119213973,
2.6364797746724737
],
[
4.985976000000001,
3.0376929304026983,
3.5191467787430275
],
[
2.492988,
0,
1.5265148872563808e-16
]
] |
[
[
4.985976,
0,
3.0530297745127616e-16
],
[
1.74832249519572e-15,
4.566517235764191,
-2.636480135982581
],
[
0,
0,
5.27295973
]
] |
[
3,
3,
3,
3,
3,
12
] |
[
1,
1,
1
] | -0.021587
| 0
| 0.00098
| 189
| 189
|
[
"Li",
"Mg"
] |
mp-9886
|
mp-9886
|
La(PRu)2
|
# generated using pymatgen
data_La(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14790314
_cell_length_b 6.14790314
_cell_length_c 6.14790314
_cell_angle_alpha 141.50290526
_cell_angle_beta 141.50290526
_cell_angle_gamma 55.57830146
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(PRu)2
_chemical_formula_sum 'La1 P2 Ru2'
_cell_volume 89.36596956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.64271600 0.64271600 0.00000000 1
P P2 1 0.35728400 0.35728400 0.00000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_La(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05351800
_cell_length_b 4.05351800
_cell_length_c 10.87772199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(PRu)2
_chemical_formula_sum 'La2 P4 Ru4'
_cell_volume 178.73193874
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.50000000 0.50000000 0.85728400 1.0
P P3 1 0.00000000 0.00000000 0.64271600 1.0
P P4 1 0.00000000 0.00000000 0.35728400 1.0
P P5 1 0.50000000 0.50000000 0.14271600 1.0
Ru Ru6 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1597143364636544,
2.4412674925247084,
0.0370727296912565
],
[
1.200579069120856,
1.3570936693643818,
3.4382105294201035
],
[
2.753531209161316,
0.9495902904722726,
1.737641629320585
],
[
0.6067621964231941,
2.8487708714168183,
1.7376416297907753
]
] |
[
[
3.8269157155303772,
0,
-1.3363099409145105
],
[
-0.46662230994586695,
3.798361161889091,
-1.3363099399741296
],
[
0,
0,
6.14790314
]
] |
[
57,
15,
15,
44,
44
] |
[
1,
1,
1
] | -1.04764
| 0
| 0
| 139
| 139
|
[
"La",
"P",
"Ru"
] |
mp-1215397
|
mp-1215397
|
Zr4FeSe8
|
# generated using pymatgen
data_Zr4FeSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31357174
_cell_length_b 7.31357174
_cell_length_c 9.03920754
_cell_angle_alpha 53.54459267
_cell_angle_beta 53.54459267
_cell_angle_gamma 61.92547356
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4FeSe8
_chemical_formula_sum 'Zr4 Fe1 Se8'
_cell_volume 307.57870132
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24615800 0.24615800 0.00496100 1
Zr Zr1 1 0.75384200 0.75384200 0.99503900 1
Zr Zr2 1 0.75694300 0.24305700 0.50000000 1
Zr Zr3 1 0.24305700 0.75694300 0.50000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.28707000 0.28707000 0.66745300 1
Se Se6 1 0.78734600 0.78734600 0.66668000 1
Se Se7 1 0.28390300 0.78598600 0.16586800 1
Se Se8 1 0.78598600 0.28390300 0.16586800 1
Se Se9 1 0.21401400 0.71609700 0.83413200 1
Se Se10 1 0.71609700 0.21401400 0.83413200 1
Se Se11 1 0.21265400 0.21265400 0.33332000 1
Se Se12 1 0.71293000 0.71293000 0.33254700 1
|
# generated using pymatgen
data_Zr4FeSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54280600
_cell_length_b 7.52538000
_cell_length_c 9.03920754
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.86324017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4FeSe8
_chemical_formula_sum 'Zr8 Fe2 Se16'
_cell_volume 615.15740218
_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 0.74615800 0.50000000 0.99503900 1.0
Zr Zr1 1 0.75384200 0.00000000 0.00496100 1.0
Zr Zr2 1 0.50000000 0.74305700 0.50000000 1.0
Zr Zr3 1 0.00000000 0.75694300 0.50000000 1.0
Zr Zr4 1 0.24615800 0.00000000 0.99503900 1.0
Zr Zr5 1 0.25384200 0.50000000 0.00496100 1.0
Zr Zr6 1 0.00000000 0.24305700 0.50000000 1.0
Zr Zr7 1 0.50000000 0.25694300 0.50000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1.0
Se Se10 1 0.78707000 0.50000000 0.33254700 1.0
Se Se11 1 0.78734600 0.00000000 0.33333333 1.0
Se Se12 1 0.03494450 0.75104150 0.83413200 1.0
Se Se13 1 0.03494450 0.24895850 0.83413200 1.0
Se Se14 1 0.46505550 0.25104150 0.16586800 1.0
Se Se15 1 0.46505550 0.74895850 0.16586800 1.0
Se Se16 1 0.71265400 0.50000000 0.66666667 1.0
Se Se17 1 0.71293000 0.00000000 0.66745300 1.0
Se Se18 1 0.28707000 0.00000000 0.33254700 1.0
Se Se19 1 0.28734600 0.50000000 0.33333333 1.0
Se Se20 1 0.53494450 0.25104150 0.83413200 1.0
Se Se21 1 0.53494450 0.74895850 0.83413200 1.0
Se Se22 1 0.96505550 0.75104150 0.16586800 1.0
Se Se23 1 0.96505550 0.24895850 0.16586800 1.0
Se Se24 1 0.21265400 0.00000000 0.66666667 1.0
Se Se25 1 0.21293000 0.50000000 0.66745300 1.0
|
[
[
4.309103787115035,
1.4518949834652173,
-1.8500710057912537
],
[
-1.3015043702645142,
4.329806056540584,
5.612845949375562
],
[
4.3073706741135345,
1.4855676103222104,
1.8585050847086622
],
[
-1.2997712572630156,
4.296133429683591,
1.904269858875645
],
[
0,
0,
0
],
[
1.1629588700024698,
5.5187666218094575,
1.8842781174863241
],
[
-0.34071917258707485,
2.624965507042475,
3.7611723305640923
],
[
-0.3138772273766136,
2.60044145846445,
-0.0020986118575858147
],
[
1.1961873106339458,
5.503335261733683,
-1.891267078429648
],
[
1.8114121062165731,
0.2783657782721208,
5.6540420220139564
],
[
3.321476644227134,
3.181259581541353,
3.7648735554418944
],
[
3.3483185894375933,
3.156735532963328,
0.0016026130202176367
],
[
1.8446405468480522,
0.26293441819634383,
1.8784968260979829
]
] |
[
[
7.069178114299423,
0,
-1.874847296298207
],
[
-4.061578697448903,
5.781701040005802,
-1.8878143882680143
],
[
0,
0,
7.52543662815053
]
] |
[
40,
40,
40,
40,
26,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.466089
| 0
| 0.051044
| 12
| 12
|
[
"Fe",
"Se",
"Zr"
] |
mp-574266
|
mp-574266
|
MgGa
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04507127
_cell_length_b 8.04507127
_cell_length_c 8.04507127
_cell_angle_alpha 96.71436636
_cell_angle_beta 96.71436636
_cell_angle_gamma 140.01034399
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg8 Ga8'
_cell_volume 314.45884155
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.13251400 0.33861400 0.94136600 1
Mg Mg1 1 0.80885100 0.86748600 0.20609900 1
Mg Mg2 1 0.66138600 0.60275200 0.79390100 1
Mg Mg3 1 0.39724800 0.19114900 0.05863400 1
Mg Mg4 1 0.85275200 0.55885100 0.44136600 1
Mg Mg5 1 0.58861400 0.14724800 0.70609900 1
Mg Mg6 1 0.44114900 0.88251400 0.29390100 1
Mg Mg7 1 0.11748600 0.41138600 0.55863400 1
Ga Ga8 1 0.69279400 0.88790200 0.58766200 1
Ga Ga9 1 0.35513100 0.44279400 0.30489100 1
Ga Ga10 1 0.13790200 0.05024000 0.69510900 1
Ga Ga11 1 0.30024000 0.10513100 0.41233800 1
Ga Ga12 1 0.94976000 0.64486900 0.08766200 1
Ga Ga13 1 0.11209800 0.69976000 0.80489100 1
Ga Ga14 1 0.89486900 0.30720600 0.19510900 1
Ga Ga15 1 0.55720600 0.86209800 0.91233800 1
|
# generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69165599
_cell_length_b 10.69165599
_cell_length_c 5.50178800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg16 Ga16'
_cell_volume 628.91768206
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.07373350 0.36763150 0.48512050 1.0
Mg Mg1 1 0.63236850 0.07373350 0.51487950 1.0
Mg Mg2 1 0.36763150 0.92626650 0.51487950 1.0
Mg Mg3 1 0.92626650 0.63236850 0.48512050 1.0
Mg Mg4 1 0.07373350 0.86763150 0.26487950 1.0
Mg Mg5 1 0.13236850 0.07373350 0.73512050 1.0
Mg Mg6 1 0.86763150 0.92626650 0.73512050 1.0
Mg Mg7 1 0.92626650 0.13236850 0.26487950 1.0
Mg Mg8 1 0.57373350 0.86763150 0.98512050 1.0
Mg Mg9 1 0.13236850 0.57373350 0.01487950 1.0
Mg Mg10 1 0.86763150 0.42626650 0.01487950 1.0
Mg Mg11 1 0.42626650 0.13236850 0.98512050 1.0
Mg Mg12 1 0.57373350 0.36763150 0.76487950 1.0
Mg Mg13 1 0.63236850 0.57373350 0.23512050 1.0
Mg Mg14 1 0.36763150 0.42626650 0.23512050 1.0
Mg Mg15 1 0.42626650 0.63236850 0.76487950 1.0
Ga Ga16 1 0.89138550 0.19627550 0.75348450 1.0
Ga Ga17 1 0.69627550 0.10861450 0.00348450 1.0
Ga Ga18 1 0.30372450 0.89138550 0.00348450 1.0
Ga Ga19 1 0.10861450 0.80372450 0.75348450 1.0
Ga Ga20 1 0.89138550 0.69627550 0.99651550 1.0
Ga Ga21 1 0.19627550 0.10861450 0.24651550 1.0
Ga Ga22 1 0.80372450 0.89138550 0.24651550 1.0
Ga Ga23 1 0.10861450 0.30372450 0.99651550 1.0
Ga Ga24 1 0.39138550 0.69627550 0.25348450 1.0
Ga Ga25 1 0.19627550 0.60861450 0.50348450 1.0
Ga Ga26 1 0.80372450 0.39138550 0.50348450 1.0
Ga Ga27 1 0.60861450 0.30372450 0.25348450 1.0
Ga Ga28 1 0.39138550 0.19627550 0.49651550 1.0
Ga Ga29 1 0.69627550 0.60861450 0.74651550 1.0
Ga Ga30 1 0.30372450 0.39138550 0.74651550 1.0
Ga Ga31 1 0.60861450 0.80372450 0.49651550 1.0
|
[
[
4.487341636112515,
7.116861062751669,
8.019782157262934
],
[
3.9522585720651526,
1.5581377999333481,
9.011448981834913
],
[
6.234185984734849,
6.002004655553325,
2.740135563592844
],
[
0.8366972393814157,
0.4432813927350056,
1.9625285040159621
],
[
1.7483824709444524,
3.3367898350083314,
3.0006349435720905
],
[
4.106132856658274,
5.338209027676685,
5.044911321791994
],
[
3.8029805590917554,
2.221933427809989,
5.878041360994492
],
[
5.8529772052806095,
4.223352620478343,
7.8103359981219045
],
[
3.0714417771871467,
4.44280843567621,
7.593012915157254
],
[
1.501148032544493,
2.3050193933957877,
7.886035936143486
],
[
3.6329960575817344,
5.255123062090886,
2.027178087275921
],
[
4.64777685319518,
3.117334019810464,
3.2608431297697433
],
[
3.1074622779617287,
0.6627372079328727,
3.5835759430596608
],
[
6.7073227838113905,
6.085090621139125,
5.757868798108918
],
[
1.0839316777813748,
1.4750518343475496,
5.122198781444568
],
[
7.268877064205977,
6.897405247553801,
8.237105240227585
]
] |
[
[
5.17015942083104,
0,
1.881255625241351
],
[
2.585079710236216,
7.560142455486674,
0.9406278125554334
],
[
0,
0,
8.04507127
]
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.148318
| 0
| 0
| 88
| 88
|
[
"Ga",
"Mg"
] |
mp-20549
|
mp-20549
|
CaPb3
|
# generated using pymatgen
data_CaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96269300
_cell_length_b 4.96269300
_cell_length_c 4.96269300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPb3
_chemical_formula_sum 'Ca1 Pb3'
_cell_volume 122.22280026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96269300
_cell_length_b 4.96269300
_cell_length_c 4.96269300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPb3
_chemical_formula_sum 'Ca1 Pb3'
_cell_volume 122.22280026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.519386524400244e-16,
2.4813465,
2.4813465
],
[
2.4813465,
2.4813465,
3.038773048800488e-16
],
[
2.4813465,
0,
2.4813465
]
] |
[
[
4.962693,
0,
3.038773048800488e-16
],
[
-3.038773048800488e-16,
4.962693,
3.038773048800488e-16
],
[
0,
0,
4.962693
]
] |
[
20,
82,
82,
82
] |
[
1,
1,
1
] | -0.290333
| 0
| 0
| 221
| 221
|
[
"Ca",
"Pb"
] |
mp-1114517
|
mp-1114517
|
Rb2TlHgI6
|
# generated using pymatgen
data_Rb2TlHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69281439
_cell_length_b 8.69281439
_cell_length_c 8.69281439
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlHgI6
_chemical_formula_sum 'Rb2 Tl1 Hg1 I6'
_cell_volume 464.47914755
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.74565100 0.25434900 0.25434900 1
I I5 1 0.25434900 0.25434900 0.74565100 1
I I6 1 0.25434900 0.74565100 0.74565100 1
I I7 1 0.25434900 0.74565100 0.25434900 1
I I8 1 0.74565100 0.25434900 0.74565100 1
I I9 1 0.74565100 0.74565100 0.25434900 1
|
# generated using pymatgen
data_Rb2TlHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29349601
_cell_length_b 12.29349601
_cell_length_c 12.29349601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlHgI6
_chemical_formula_sum 'Rb8 Tl4 Hg4 I24'
_cell_volume 1857.91659270
_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
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
I I16 1 0.00000000 0.25434900 0.00000000 1.0
I I17 1 0.75434900 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.74565100 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.75434900 1.0
I I20 1 0.00000000 0.50000000 0.24565100 1.0
I I21 1 0.74565100 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.75434900 0.50000000 1.0
I I23 1 0.75434900 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.24565100 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.25434900 1.0
I I26 1 0.00000000 0.00000000 0.74565100 1.0
I I27 1 0.74565100 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.25434900 0.50000000 1.0
I I29 1 0.25434900 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.74565100 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.25434900 1.0
I I32 1 0.50000000 0.50000000 0.74565100 1.0
I I33 1 0.24565100 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.75434900 0.00000000 1.0
I I35 1 0.25434900 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.24565100 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.75434900 1.0
I I38 1 0.50000000 0.00000000 0.24565100 1.0
I I39 1 0.24565100 0.50000000 0.00000000 1.0
|
[
[
2.5093993640409735,
1.7744133070185861,
4.346407195
],
[
7.5281980921229295,
5.3232399210557535,
13.039221585
],
[
0,
0,
0
],
[
5.018798728081952,
3.5488266140371683,
8.692814389999999
],
[
3.785925801729892,
5.292372227166859,
6.5574158422821105
],
[
2.5530528753778325,
1.8052810009074802,
8.69281439
],
[
6.251671654434012,
1.8052810009074802,
10.82821293771789
],
[
3.785925801729892,
5.292372227166859,
10.82821293771789
],
[
6.251671654434012,
1.8052810009074802,
6.55741584228211
],
[
7.4845445807860695,
5.29237222716686,
8.69281439
]
] |
[
[
7.5281980921229295,
0,
4.346407194999999
],
[
2.5093993640409753,
7.097653228074338,
4.346407194999999
],
[
0,
0,
8.69281439
]
] |
[
37,
37,
81,
80,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.991524
| 0
| 0.076133
| 225
| 225
|
[
"Hg",
"I",
"Rb",
"Tl"
] |
mp-972364
|
mp-972364
|
Yb
|
# generated using pymatgen
data_Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70452293
_cell_length_b 9.70452293
_cell_length_c 9.70452294
_cell_angle_alpha 23.05683537
_cell_angle_beta 23.05683537
_cell_angle_gamma 23.05683423
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb
_chemical_formula_sum Yb3
_cell_volume 123.04245653
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.22241600 0.22241600 0.22241600 1
Yb Yb2 1 0.77758400 0.77758400 0.77758400 1
|
# generated using pymatgen
data_Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87897410
_cell_length_b 3.87897410
_cell_length_c 28.32773495
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb
_chemical_formula_sum Yb9
_cell_volume 369.12736369
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.33333333 0.66666667 0.88908267 1.0
Yb Yb2 1 0.00000000 0.00000000 0.77758400 1.0
Yb Yb3 1 0.66666667 0.33333333 0.33333333 1.0
Yb Yb4 1 0.00000000 0.00000000 0.22241600 1.0
Yb Yb5 1 0.66666667 0.33333333 0.11091733 1.0
Yb Yb6 1 0.33333333 0.66666667 0.66666667 1.0
Yb Yb7 1 0.66666667 0.33333333 0.55574933 1.0
Yb Yb8 1 0.33333333 0.66666667 0.44425067 1.0
|
[
[
0,
0,
0
],
[
1.250426508420688,
0.7419610573716806,
3.574045757356749
],
[
4.371590380745056,
2.5939547821887854,
7.680933714663738
]
] |
[
[
3.8007186062577643,
0,
0.7752282660102445
],
[
1.8212982829079798,
3.335915839560466,
0.7752282660102446
],
[
0,
0,
9.70452294
]
] |
[
70,
70,
70
] |
[
1,
1,
1
] | 0
| 0
| 0
| 166
| 166
|
[
"Yb"
] |
mp-973966
|
mp-973966
|
LiIn(IO3)4
|
# generated using pymatgen
data_LiIn(IO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97804900
_cell_length_b 6.59234209
_cell_length_c 8.69573854
_cell_angle_alpha 84.86997899
_cell_angle_beta 89.19318945
_cell_angle_gamma 89.32749808
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn(IO3)4
_chemical_formula_sum 'Li1 In1 I4 O12'
_cell_volume 284.18107553
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
I I2 1 0.52014800 0.80452200 0.15615900 1
I I3 1 0.01048000 0.28252900 0.23897200 1
I I4 1 0.98952000 0.71747100 0.76102800 1
I I5 1 0.47985200 0.19547800 0.84384100 1
O O6 1 0.74438200 0.62363700 0.07084800 1
O O7 1 0.71025800 0.04024000 0.10168800 1
O O8 1 0.22540200 0.48776900 0.30650000 1
O O9 1 0.21762200 0.06541100 0.30568300 1
O O10 1 0.64256500 0.76722000 0.36190700 1
O O11 1 0.75777200 0.26890400 0.39802400 1
O O12 1 0.24222800 0.73109600 0.60197600 1
O O13 1 0.35743500 0.23278000 0.63809300 1
O O14 1 0.78237800 0.93458900 0.69431700 1
O O15 1 0.77459800 0.51223100 0.69350000 1
O O16 1 0.28974200 0.95976000 0.89831200 1
O O17 1 0.25561800 0.37636300 0.92915200 1
|
# generated using pymatgen
data_LiIn(IO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97804900
_cell_length_b 6.59234209
_cell_length_c 8.69573854
_cell_angle_alpha 84.86997899
_cell_angle_beta 89.19318945
_cell_angle_gamma 89.32749808
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn(IO3)4
_chemical_formula_sum 'Li1 In1 I4 O12'
_cell_volume 284.18107535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1.0
In In1 1 0.50000000 0.50000000 0.50000000 1.0
I I2 1 0.52014800 0.80452200 0.15615900 1.0
I I3 1 0.01048000 0.28252900 0.23897200 1.0
I I4 1 0.98952000 0.71747100 0.76102800 1.0
I I5 1 0.47985200 0.19547800 0.84384100 1.0
O O6 1 0.74438200 0.62363700 0.07084800 1.0
O O7 1 0.71025800 0.04024000 0.10168800 1.0
O O8 1 0.22540200 0.48776900 0.30650000 1.0
O O9 1 0.21762200 0.06541100 0.30568300 1.0
O O10 1 0.64256500 0.76722000 0.36190700 1.0
O O11 1 0.75777200 0.26890400 0.39802400 1.0
O O12 1 0.24222800 0.73109600 0.60197600 1.0
O O13 1 0.35743500 0.23278000 0.63809300 1.0
O O14 1 0.78237800 0.93458900 0.69431700 1.0
O O15 1 0.77459800 0.51223100 0.69350000 1.0
O O16 1 0.28974200 0.95976000 0.89831200 1.0
O O17 1 0.25561800 0.37636300 0.92915200 1.0
|
[
[
2.4887777314145088,
0,
4.382917311535857
],
[
2.5233185379904612,
3.282786030586112,
4.677648321044786
],
[
2.6446431964557844,
5.2821471657984,
1.8686133345497304
],
[
0.07168234033264254,
1.8549645088709272,
2.245312752102568
],
[
4.974954735648279,
4.710607552301297,
7.109983889987003
],
[
2.4019938795251377,
1.283424895373824,
7.48668330753984
],
[
3.748284540512804,
4.094533663513262,
1.0358642717452473
],
[
3.5381284320312445,
0.2641986197415703,
0.9577585160711468
],
[
1.1556468257980776,
3.2024825187059145,
2.968564959380852
],
[
1.0877442723296558,
0.42946063409333635,
2.7119511940390293
],
[
3.2514037212151323,
5.037238196772554,
3.644336987645636
],
[
3.79042848028187,
1.7655085895374556,
3.6727381804683557
],
[
1.256208595699052,
4.800063471634768,
5.682558461621215
],
[
1.7952333547657904,
1.5283338643996702,
5.710959654443935
],
[
3.9588928036512665,
6.1361114270788875,
6.643345448050542
],
[
3.8909902501828446,
3.3630895424663096,
6.386731682708719
],
[
1.508508643949677,
6.301373441430654,
8.397538126018425
],
[
1.2983525354681182,
2.471038397658962,
8.319432370344323
]
] |
[
[
4.9775554628290175,
0,
0.07009608307171214
],
[
0.06908161315190454,
6.565572061172224,
0.5894620190178584
],
[
0,
0,
8.69573854
]
] |
[
3,
49,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.148115
| 3.1129
| 0
| 2
| 2
|
[
"Li",
"In",
"I",
"O"
] |
mp-27180
|
mp-27180
|
NdSBr
|
# generated using pymatgen
data_NdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10602400
_cell_length_b 7.00377900
_cell_length_c 7.10286370
_cell_angle_alpha 79.87955605
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSBr
_chemical_formula_sum 'Nd4 S4 Br4'
_cell_volume 348.00226933
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.03387300 0.29104800 0.31865900 1
Nd Nd1 1 0.53387300 0.20895200 0.68134100 1
Nd Nd2 1 0.96612700 0.70895200 0.68134100 1
Nd Nd3 1 0.46612700 0.79104800 0.31865900 1
S S4 1 0.75846600 0.00830000 0.45066000 1
S S5 1 0.74153400 0.50830000 0.45066000 1
S S6 1 0.24153400 0.99170000 0.54934000 1
S S7 1 0.25846600 0.49170000 0.54934000 1
Br Br8 1 0.62041400 0.79387600 0.91878900 1
Br Br9 1 0.87958600 0.29387600 0.91878900 1
Br Br10 1 0.37958600 0.20612400 0.08121100 1
Br Br11 1 0.12041400 0.70612400 0.08121100 1
|
# generated using pymatgen
data_NdSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00377900
_cell_length_b 7.10602400
_cell_length_c 7.10286370
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.12044395
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSBr
_chemical_formula_sum 'Nd4 S4 Br4'
_cell_volume 348.00226955
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.70895200 0.03387300 0.31865900 1.0
Nd Nd1 1 0.79104800 0.53387300 0.68134100 1.0
Nd Nd2 1 0.29104800 0.96612700 0.68134100 1.0
Nd Nd3 1 0.20895200 0.46612700 0.31865900 1.0
S S4 1 0.99170000 0.75846600 0.45066000 1.0
S S5 1 0.49170000 0.74153400 0.45066000 1.0
S S6 1 0.00830000 0.24153400 0.54934000 1.0
S S7 1 0.50830000 0.25846600 0.54934000 1.0
Br Br8 1 0.20612400 0.62041400 0.91878900 1.0
Br Br9 1 0.70612400 0.87958600 0.91878900 1.0
Br Br10 1 0.79387600 0.37958600 0.08121100 1.0
Br Br11 1 0.29387600 0.12041400 0.08121100 1.0
|
[
[
4.567624512626757,
2.228174304105347,
6.865321649048
],
[
4.689942986048183,
4.764172700389573,
3.312309649048
],
[
1.1880534860481824,
4.764172700389573,
0.2407023509520007
],
[
1.0657350126267588,
2.2281743041053463,
3.7937143509520004
],
[
6.383178437042849,
3.15117110104568,
1.7163464008160008
],
[
2.8812889370428487,
3.1511711010456804,
1.8366655991839993
],
[
-0.6275004383679074,
3.8411759034492388,
5.389677599184
],
[
2.8743890616320917,
3.8411759034492396,
5.2693584008159995
],
[
0.29690547168955084,
6.424491511912882,
2.697347226064
],
[
3.7987949716895497,
6.4244915119128825,
0.855664773936
],
[
5.458772526985391,
0.5678554925820369,
4.408676773936
],
[
1.9568830269853907,
0.5678554925820369,
6.250359226064
]
] |
[
[
7.003779,
0,
4.288577767142725e-16
],
[
-1.2481010013250593,
6.99234700449492,
4.3492496474924633e-16
],
[
0,
0,
7.106024
]
] |
[
60,
60,
60,
60,
16,
16,
16,
16,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.357687
| 2.8933
| 0
| 14
| 14
|
[
"Br",
"Nd",
"S"
] |
mp-1224020
|
mp-1224020
|
In3AsSe3
|
# generated using pymatgen
data_In3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23322768
_cell_length_b 7.42222547
_cell_length_c 7.41973627
_cell_angle_alpha 98.41684669
_cell_angle_beta 106.57487303
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3AsSe3
_chemical_formula_sum 'In3 As1 Se3'
_cell_volume 220.81984453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.75371800 0.25348400 0.50743600 1
In In1 1 0.49059500 0.51161900 0.98118900 1
In In2 1 0.25877200 0.74681400 0.51754400 1
As As3 1 0.68178100 0.56253000 0.36356300 1
Se Se4 1 0.44027800 0.82734600 0.88055700 1
Se Se5 1 0.18267200 0.05862200 0.36534500 1
Se Se6 1 0.94218300 0.28958500 0.88436700 1
|
# generated using pymatgen
data_In3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.22285937
_cell_length_b 4.23322768
_cell_length_c 7.42222547
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.78457275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3AsSe3
_chemical_formula_sum 'In6 As2 Se6'
_cell_volume 441.63968892
_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
In In0 1 0.25371850 0.50000000 0.25348400 1.0
In In1 1 0.49059500 0.00000000 0.51161900 1.0
In In2 1 0.25877250 0.00000000 0.74681400 1.0
In In3 1 0.75371850 0.00000000 0.25348400 1.0
In In4 1 0.99059500 0.50000000 0.51161900 1.0
In In5 1 0.75877250 0.50000000 0.74681400 1.0
As As6 1 0.18178200 0.50000000 0.56253000 1.0
As As7 1 0.68178200 0.00000000 0.56253000 1.0
Se Se8 1 0.44027900 0.00000000 0.82734600 1.0
Se Se9 1 0.18267300 0.00000000 0.05862200 1.0
Se Se10 1 0.44218400 0.50000000 0.28958500 1.0
Se Se11 1 0.94027900 0.50000000 0.82734600 1.0
Se Se12 1 0.68267300 0.50000000 0.05862200 1.0
Se Se13 1 0.94218400 0.00000000 0.28958500 1.0
|
[
[
3.0447276362837975e-10,
3.4617443875770944,
5.0058581186016715
],
[
2.1166117233977877,
0.13220388350490986,
3.604444103088617
],
[
2.1166138402982244,
3.3907052692703785,
1.3552294787185897
],
[
0.0000021170072459950894,
4.472885173899032,
2.5557949311935566
],
[
2.116615956687673,
0.8394465183922706,
1.151755162764945
],
[
2.116615957006145,
4.460361261273135,
6.29784907462587
],
[
0.0000021166853179806744,
0.812669802845319,
5.147276426036188
]
] |
[
[
4.23322768,
0,
2.592104364186988e-16
],
[
-2.1166138393818614,
7.028009329908589,
-1.0860557214105155
],
[
0,
0,
7.422225470000001
]
] |
[
49,
49,
49,
33,
34,
34,
34
] |
[
1,
1,
1
] | -0.625942
| 0
| 0.013431
| 8
| 8
|
[
"As",
"In",
"Se"
] |
mp-753667
|
mp-753667
|
Li2VF6
|
# generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94685963
_cell_length_b 4.94685963
_cell_length_c 4.50472200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999503
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF6
_chemical_formula_sum 'Li2 V1 F6'
_cell_volume 95.46799948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.50000000 1
Li Li1 1 0.66666700 0.33333300 0.50000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.68687800 0.24735800 1
F F4 1 0.31312200 0.00000000 0.75264200 1
F F5 1 0.68687800 0.68687800 0.75264200 1
F F6 1 0.31312200 0.31312200 0.24735800 1
F F7 1 0.68687800 0.00000000 0.24735800 1
F F8 1 0.00000000 0.31312200 0.75264200 1
|
# generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94685963
_cell_length_b 4.94685963
_cell_length_c 4.50472200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF6
_chemical_formula_sum 'Li2 V1 F6'
_cell_volume 95.46799475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.50000000 1.0
Li Li1 1 0.66666667 0.33333333 0.50000000 1.0
V V2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.00000000 0.68687800 0.24735800 1.0
F F4 1 0.31312200 0.00000000 0.75264200 1.0
F F5 1 0.68687800 0.68687800 0.75264200 1.0
F F6 1 0.31312200 0.31312200 0.24735800 1.0
F F7 1 0.68687800 0.00000000 0.24735800 1.0
F F8 1 0.00000000 0.31312200 0.75264200 1.0
|
[
[
2.252361000000001,
2.856070882058705,
-2.47743761375094e-7
],
[
2.2523610000000005,
1.4280354410293525,
2.47342969112812
],
[
0,
0,
0
],
[
3.3904429755240004,
1.08358191592842e-16,
3.39788904893514
],
[
1.114279024476001,
2.9426583829900785,
1.698944269212962
],
[
1.1142790244760004,
1.3414479400979786,
-0.774485406893463
],
[
3.3904429755240018,
2.9426583829900785,
3.2479148502778217
],
[
3.390442975524001,
1.3414479400979786,
0.7744851741713978
],
[
1.114279024476,
3.6969872254661e-17,
1.54897058106486
]
] |
[
[
4.504722,
0,
2.7583466891743315e-16
],
[
1.640199537144996e-15,
4.284106323088057,
-2.473430186615642
],
[
0,
0,
4.9468596300000005
]
] |
[
3,
3,
23,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.130174
| 1.9324
| 0.020926
| 162
| 162
|
[
"F",
"Li",
"V"
] |
mp-628
|
mp-628
|
Zr2Co
|
# generated using pymatgen
data_Zr2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27792884
_cell_length_b 5.27792884
_cell_length_c 5.27792884
_cell_angle_alpha 105.95942992
_cell_angle_beta 105.95942992
_cell_angle_gamma 116.74924857
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Co
_chemical_formula_sum 'Zr4 Co2'
_cell_volume 111.79353060
_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 0.67242400 0.17242400 0.84484800 1
Zr Zr1 1 0.32757600 0.82757600 0.15515200 1
Zr Zr2 1 0.82757600 0.67242400 0.50000000 1
Zr Zr3 1 0.17242400 0.32757600 0.50000000 1
Co Co4 1 0.75000000 0.75000000 0.00000000 1
Co Co5 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Zr2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35565800
_cell_length_b 6.35565800
_cell_length_c 5.53510200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Co
_chemical_formula_sum 'Zr8 Co4'
_cell_volume 223.58706116
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.17242400 0.67242400 0.50000000 1.0
Zr Zr1 1 0.32757600 0.82757600 0.00000000 1.0
Zr Zr2 1 0.17242400 0.32757600 0.00000000 1.0
Zr Zr3 1 0.32757600 0.17242400 0.50000000 1.0
Zr Zr4 1 0.67242400 0.17242400 0.00000000 1.0
Zr Zr5 1 0.82757600 0.32757600 0.50000000 1.0
Zr Zr6 1 0.67242400 0.82757600 0.50000000 1.0
Zr Zr7 1 0.82757600 0.67242400 0.00000000 1.0
Co Co8 1 0.00000000 0.00000000 0.75000000 1.0
Co Co9 1 0.00000000 0.00000000 0.25000000 1.0
Co Co10 1 0.50000000 0.50000000 0.25000000 1.0
Co Co11 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
1.1647082016001316,
0.7197101521163253,
1.913363642721687
],
[
1.0240209137868514,
3.454361625109147,
0.46216208817049775
],
[
-1.0654958476988763,
2.806746040729061,
3.23300289365894
],
[
3.2542249630858597,
1.3673257364964113,
-0.857477162766755
],
[
0.547182278846746,
1.043517944306368,
-0.7256007772769538
],
[
1.641546836540238,
3.1305538329191043,
-2.1768023318308614
]
] |
[
[
5.074499668767707,
0,
-1.4512015545626666
],
[
-2.8857705533807234,
4.174071777225472,
-1.4512015545451489
],
[
0,
0,
5.27792884
]
] |
[
40,
40,
40,
40,
27,
27
] |
[
1,
1,
1
] | -0.257295
| 0
| 0
| 140
| 140
|
[
"Zr",
"Co"
] |
mp-1239332
|
mp-1239332
|
CaV2O5
|
# generated using pymatgen
data_CaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81784000
_cell_length_b 5.89916050
_cell_length_c 11.32365800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.88027153
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O5
_chemical_formula_sum 'Ca2 V4 O10'
_cell_volume 241.31047347
_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 0.89660600 0.79321100 0.75000000 1
Ca Ca1 1 0.10339500 0.20679000 0.25000000 1
V V2 1 0.20249200 0.40498600 0.59610500 1
V V3 1 0.79750900 0.59501500 0.40389400 1
V V4 1 0.79750900 0.59501500 0.09610600 1
V V5 1 0.20249200 0.40498600 0.90389500 1
O O6 1 0.71162700 0.42325400 0.25000000 1
O O7 1 0.28837400 0.57674700 0.75000000 1
O O8 1 0.24072000 0.48143800 0.07516700 1
O O9 1 0.75928200 0.51856300 0.92483300 1
O O10 1 0.75928200 0.51856300 0.57516700 1
O O11 1 0.24072000 0.48143800 0.42483200 1
O O12 1 0.05557100 0.11114100 0.61964300 1
O O13 1 0.94442900 0.88885800 0.38035700 1
O O14 1 0.05557100 0.11114100 0.88035700 1
O O15 1 0.94442900 0.88885800 0.11964400 1
|
# generated using pymatgen
data_CaV2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81784000
_cell_length_b 11.16353400
_cell_length_c 11.32365800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV2O5
_chemical_formula_sum 'Ca4 V8 O20'
_cell_volume 482.62094705
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.39660500 0.75000000 1.0
Ca Ca1 1 0.00000000 0.10339500 0.25000000 1.0
Ca Ca2 1 0.00000000 0.89660500 0.75000000 1.0
Ca Ca3 1 0.50000000 0.60339500 0.25000000 1.0
V V4 1 0.00000000 0.20249250 0.59610500 1.0
V V5 1 0.50000000 0.29750750 0.40389500 1.0
V V6 1 0.50000000 0.29750750 0.09610500 1.0
V V7 1 0.00000000 0.20249250 0.90389500 1.0
V V8 1 0.50000000 0.70249250 0.59610500 1.0
V V9 1 0.00000000 0.79750750 0.40389500 1.0
V V10 1 0.00000000 0.79750750 0.09610500 1.0
V V11 1 0.50000000 0.70249250 0.90389500 1.0
O O12 1 0.50000000 0.21162650 0.25000000 1.0
O O13 1 0.00000000 0.28837350 0.75000000 1.0
O O14 1 0.00000000 0.24071850 0.07516700 1.0
O O15 1 0.50000000 0.25928150 0.92483300 1.0
O O16 1 0.50000000 0.25928150 0.57516700 1.0
O O17 1 0.00000000 0.24071850 0.42483300 1.0
O O18 1 0.00000000 0.05557000 0.61964300 1.0
O O19 1 0.50000000 0.44443000 0.38035700 1.0
O O20 1 0.00000000 0.05557000 0.88035700 1.0
O O21 1 0.50000000 0.44443000 0.11964300 1.0
O O22 1 0.00000000 0.71162650 0.25000000 1.0
O O23 1 0.50000000 0.78837350 0.75000000 1.0
O O24 1 0.50000000 0.74071850 0.07516700 1.0
O O25 1 0.00000000 0.75928150 0.92483300 1.0
O O26 1 0.00000000 0.75928150 0.57516700 1.0
O O27 1 0.50000000 0.74071850 0.42483300 1.0
O O28 1 0.50000000 0.55557000 0.61964300 1.0
O O29 1 0.00000000 0.94443000 0.38035700 1.0
O O30 1 0.50000000 0.55557000 0.88035700 1.0
O O31 1 0.00000000 0.94443000 0.11964300 1.0
|
[
[
1.9089227020030493,
4.427518984781617,
8.492743500000001
],
[
2.0675664327932934e-7,
1.1542535981762616,
2.8309145
],
[
-0.0000034129193271785273,
2.260537490744289,
6.75008915209
],
[
1.90892632167902,
3.32123509221359,
4.573557524252
],
[
1.90892632167902,
3.32123509221359,
1.0882714757480003
],
[
-0.0000034129193271785273,
2.260537490744289,
10.23539784791
],
[
1.9089204231857257,
2.362505210322044,
2.8309145000000004
],
[
0.0000024855739665369255,
3.2192673726358354,
8.4927435
],
[
0.000004299200340574365,
2.687274741519334,
0.8511654008860002
],
[
1.9089224273993521,
2.894497841438545,
10.472492599114
],
[
1.9089224273993521,
2.894497841438545,
6.512994400886
],
[
0.000004299200340574365,
2.687274741519334,
4.810652275456
],
[
0.0000020200430721460354,
0.6203631662793554,
7.016625414094
],
[
1.9089208887146207,
4.961398253144521,
4.307032585906001
],
[
0.0000020200430721460354,
0.6203631662793554,
9.968861585906
],
[
1.9089208887146207,
4.961398253144521,
1.3548077377520005
]
] |
[
[
3.81784,
0,
2.3377527678283653e-16
],
[
-1.9089190001613072,
5.581767001190878,
3.61219401199075e-16
],
[
0,
0,
11.323658
]
] |
[
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.758699
| 2.165
| 0.042776
| 63
| 63
|
[
"Ca",
"O",
"V"
] |
mp-1225424
|
mp-1225424
|
Dy4CrS7
|
# generated using pymatgen
data_Dy4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81079600
_cell_length_b 6.52366248
_cell_length_c 11.34066052
_cell_angle_alpha 104.89448816
_cell_angle_beta 90.00000000
_cell_angle_gamma 73.01778243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4CrS7
_chemical_formula_sum 'Dy4 Cr1 S7'
_cell_volume 259.71849547
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.69344000 0.61312100 0.20936600 1
Dy Dy1 1 0.30598000 0.38804000 0.80129200 1
Dy Dy2 1 0.99899800 0.00200400 0.00762500 1
Dy Dy3 1 0.11194400 0.77611300 0.56261100 1
Cr Cr4 1 0.88482800 0.23034400 0.42469500 1
S S5 1 0.03070800 0.93858300 0.23250400 1
S S6 1 0.96315400 0.07369300 0.78431300 1
S S7 1 0.74728200 0.50543500 0.63264400 1
S S8 1 0.27437700 0.45124600 0.35306300 1
S S9 1 0.33639900 0.32720100 0.05328100 1
S S10 1 0.66014000 0.67972000 0.94823600 1
S S11 1 0.49275000 0.01449900 0.49037000 1
|
# generated using pymatgen
data_Dy4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47840224
_cell_length_b 3.81079600
_cell_length_c 11.34066052
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.59042985
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4CrS7
_chemical_formula_sum 'Dy8 Cr2 S14'
_cell_volume 519.43699128
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.69343950 0.00000000 0.79063400 1.0
Dy Dy1 1 0.80598000 0.50000000 0.19870800 1.0
Dy Dy2 1 0.99899800 0.00000000 0.99237500 1.0
Dy Dy3 1 0.61194350 0.50000000 0.43738900 1.0
Dy Dy4 1 0.19343950 0.50000000 0.79063400 1.0
Dy Dy5 1 0.30598000 0.00000000 0.19870800 1.0
Dy Dy6 1 0.49899800 0.50000000 0.99237500 1.0
Dy Dy7 1 0.11194350 0.00000000 0.43738900 1.0
Cr Cr8 1 0.88482800 0.00000000 0.57530500 1.0
Cr Cr9 1 0.38482800 0.50000000 0.57530500 1.0
S S10 1 0.53070850 0.50000000 0.76749600 1.0
S S11 1 0.96315350 0.00000000 0.21568700 1.0
S S12 1 0.74728250 0.00000000 0.36735600 1.0
S S13 1 0.77437700 0.50000000 0.64693700 1.0
S S14 1 0.83639950 0.50000000 0.94671900 1.0
S S15 1 0.66014000 0.00000000 0.05176400 1.0
S S16 1 0.99275050 0.50000000 0.50963000 1.0
S S17 1 0.03070850 0.00000000 0.76749600 1.0
S S18 1 0.46315350 0.50000000 0.21568700 1.0
S S19 1 0.24728250 0.50000000 0.36735600 1.0
S S20 1 0.27437700 0.00000000 0.64693700 1.0
S S21 1 0.33639950 0.00000000 0.94671900 1.0
S S22 1 0.16014000 0.50000000 0.05176400 1.0
S S23 1 0.49275050 0.00000000 0.50963000 1.0
|
[
[
0.0000019063000406650477,
3.684639633414192,
1.3462422542337602
],
[
1.9053980005708955,
2.331982697297993,
8.436499138995991
],
[
2.9481418079927936e-12,
0.012043328845957064,
0.08311214695249283
],
[
1.9053999065398397,
4.664163712885366,
5.078962199270578
],
[
3.3888818524677914e-10,
1.3842856984496674,
4.430071539167671
],
[
1.9053960959828702,
5.640550757597264,
1.062894407685038
],
[
0.000001905506418730862,
0.44286877876502684,
8.771056025148711
],
[
-0.0000019046543898793542,
3.037484987652848,
6.3270666657244305
],
[
1.905398000663886,
2.711828327556258,
3.247299797847008
],
[
1.9053960950833875,
1.9663618970688608,
0.05557765687776839
],
[
1.0000239711227466e-9,
4.084875989607752,
9.613840153951816
],
[
1.9053960946233313,
0.08713384477920731,
5.536807180458946
]
] |
[
[
3.810796,
0,
2.3334395618017683e-16
],
[
-1.905397998528771,
6.009645132713105,
-1.6768410741053714
],
[
0,
0,
11.34066052
]
] |
[
66,
66,
66,
66,
24,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.058239
| 0
| 0.057787
| 8
| 8
|
[
"Cr",
"Dy",
"S"
] |
mp-11693
|
mp-11693
|
TePt
|
# generated using pymatgen
data_TePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24726255
_cell_length_b 7.24726255
_cell_length_c 7.24726272
_cell_angle_alpha 32.18744168
_cell_angle_beta 32.18744168
_cell_angle_gamma 32.18744169
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePt
_chemical_formula_sum 'Te2 Pt2'
_cell_volume 95.99647584
_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
Te Te0 1 0.90410800 0.90410800 0.90410800 1
Te Te1 1 0.09589200 0.09589200 0.09589200 1
Pt Pt2 1 0.63057300 0.63057300 0.63057300 1
Pt Pt3 1 0.36942700 0.36942700 0.36942700 1
|
# generated using pymatgen
data_TePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01801802
_cell_length_b 4.01801802
_cell_length_c 20.59786229
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePt
_chemical_formula_sum 'Te6 Pt6'
_cell_volume 287.98942610
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.90410800 1.0
Te Te1 1 0.33333333 0.66666667 0.76255867 1.0
Te Te2 1 0.66666667 0.33333333 0.23744133 1.0
Te Te3 1 0.00000000 0.00000000 0.09589200 1.0
Te Te4 1 0.33333333 0.66666667 0.57077467 1.0
Te Te5 1 0.66666667 0.33333333 0.42922533 1.0
Pt Pt6 1 0.66666667 0.33333333 0.96390633 1.0
Pt Pt7 1 0.66666667 0.33333333 0.70276033 1.0
Pt Pt8 1 0.33333333 0.66666667 0.29723967 1.0
Pt Pt9 1 0.33333333 0.66666667 0.03609367 1.0
Pt Pt10 1 0.00000000 0.00000000 0.63057300 1.0
Pt Pt11 1 0.00000000 0.00000000 0.36942700 1.0
|
[
[
5.0902596574855465,
3.1020758461067923,
4.098913042762024
],
[
0.5398859196861482,
0.3290140746845206,
5.376014394863861
],
[
3.5502177870338874,
2.1635526646231407,
2.1894460785718266
],
[
2.0799277901378073,
1.2675372561681721,
7.285481359054058
]
] |
[
[
3.860550022095464,
0,
1.1138323588129415
],
[
1.7695955550762303,
3.431089920791313,
1.1138323588129417
],
[
0,
0,
7.24726272
]
] |
[
52,
52,
78,
78
] |
[
1,
1,
1
] | -0.556263
| 0
| 0
| 166
| 166
|
[
"Te",
"Pt"
] |
mp-559354
|
mp-559354
|
NaNbO3
|
# generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04094934
_cell_length_b 4.04094934
_cell_length_c 15.95675700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.47144013
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na4 Nb4 O12'
_cell_volume 260.55339820
_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 0.45373200 0.54626800 0.75000000 1
Na Na1 1 0.54626800 0.45373200 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Na Na3 1 0.50000000 0.50000000 0.00000000 1
Nb Nb4 1 0.02529300 0.97470700 0.12515700 1
Nb Nb5 1 0.02529300 0.97470700 0.37484300 1
Nb Nb6 1 0.97470700 0.02529300 0.87484300 1
Nb Nb7 1 0.97470700 0.02529300 0.62515700 1
O O8 1 0.98588500 0.01411500 0.25000000 1
O O9 1 0.01411400 0.98588500 0.75000000 1
O O10 1 0.98866500 0.50413400 0.37496800 1
O O11 1 0.00000000 0.00000000 0.50000000 1
O O12 1 0.49586600 0.01133500 0.37496800 1
O O13 1 0.01133500 0.49586600 0.87496800 1
O O14 1 0.01133500 0.49586600 0.62503200 1
O O15 1 0.49586600 0.01133500 0.12503200 1
O O16 1 0.50413400 0.98866500 0.62503200 1
O O17 1 0.50413400 0.98866500 0.87496800 1
O O18 1 0.00000000 0.00000000 0.00000000 1
O O19 1 0.98866500 0.50413400 0.12503200 1
|
# generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69120600
_cell_length_b 5.73822800
_cell_length_c 15.95675700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na8 Nb8 O24'
_cell_volume 521.10679607
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.04626800 0.75000000 1.0
Na Na1 1 0.50000000 0.95373200 0.25000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Na Na4 1 0.00000000 0.54626800 0.75000000 1.0
Na Na5 1 0.00000000 0.45373200 0.25000000 1.0
Na Na6 1 0.00000000 0.50000000 0.50000000 1.0
Na Na7 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb8 1 0.50000000 0.47470700 0.12515700 1.0
Nb Nb9 1 0.50000000 0.47470700 0.37484300 1.0
Nb Nb10 1 0.50000000 0.52529300 0.87484300 1.0
Nb Nb11 1 0.50000000 0.52529300 0.62515700 1.0
Nb Nb12 1 0.00000000 0.97470700 0.12515700 1.0
Nb Nb13 1 0.00000000 0.97470700 0.37484300 1.0
Nb Nb14 1 0.00000000 0.02529300 0.87484300 1.0
Nb Nb15 1 0.00000000 0.02529300 0.62515700 1.0
O O16 1 0.50000000 0.51411500 0.25000000 1.0
O O17 1 0.50000000 0.48588500 0.75000000 1.0
O O18 1 0.74639950 0.75773450 0.37496800 1.0
O O19 1 0.00000000 0.00000000 0.50000000 1.0
O O20 1 0.25360050 0.75773450 0.37496800 1.0
O O21 1 0.25360050 0.24226550 0.87496800 1.0
O O22 1 0.25360050 0.24226550 0.62503200 1.0
O O23 1 0.25360050 0.75773450 0.12503200 1.0
O O24 1 0.74639950 0.24226550 0.62503200 1.0
O O25 1 0.74639950 0.24226550 0.87496800 1.0
O O26 1 0.00000000 0.00000000 0.00000000 1.0
O O27 1 0.74639950 0.75773450 0.12503200 1.0
O O28 1 0.00000000 0.01411500 0.25000000 1.0
O O29 1 0.00000000 0.98588500 0.75000000 1.0
O O30 1 0.24639950 0.25773450 0.37496800 1.0
O O31 1 0.50000000 0.50000000 0.50000000 1.0
O O32 1 0.75360050 0.25773450 0.37496800 1.0
O O33 1 0.75360050 0.74226550 0.87496800 1.0
O O34 1 0.75360050 0.74226550 0.62503200 1.0
O O35 1 0.75360050 0.25773450 0.12503200 1.0
O O36 1 0.24639950 0.74226550 0.62503200 1.0
O O37 1 0.24639950 0.74226550 0.87496800 1.0
O O38 1 0.50000000 0.50000000 0.00000000 1.0
O O39 1 0.24639950 0.25773450 0.12503200 1.0
|
[
[
1.8485942943472236,
1.8334459593018844,
11.96756775
],
[
2.225604339091069,
2.2073665892992373,
3.9891892500000004
],
[
2.0370993167191465,
2.020406274300561,
7.978378499999999
],
[
2.0370993167191465,
2.020406274300561,
15.956757
],
[
0.10304870603555433,
0.10220427179176816,
1.9970998358489997
],
[
0.10304870603555433,
0.10220427179176816,
5.981278664150999
],
[
3.9711499274027378,
3.9386082768093535,
13.959657164150999
],
[
3.9711499274027378,
3.9386082768093535,
9.975478335848997
],
[
4.016691319727311,
3.983776479477617,
3.9891892500000004
],
[
0.057507280461688015,
0.05703202831095623,
11.96756775
],
[
2.0366417981256095,
3.9950099383627284,
5.983273258775999
],
[
0,
0,
7.978378499999999
],
[
4.011632373371173,
2.003701555224644,
5.983273258775999
],
[
2.0375568353126834,
0.04580261023839371,
13.961651758776
],
[
2.0375568353126834,
0.04580261023839371,
9.973483741224001
],
[
4.011632373371173,
2.003701555224644,
1.9951052412240005
],
[
0.06256626006712014,
2.037110993376478,
9.973483741224001
],
[
0.06256626006712014,
2.037110993376478,
13.961651758776
],
[
0,
0,
0
],
[
2.0366417981256095,
3.9950099383627284,
1.9951052412240005
]
] |
[
[
4.04094934,
0,
2.4743678373738046e-16
],
[
0.03324929343829262,
4.040812548601122,
2.4743678373738046e-16
],
[
0,
0,
15.956757
]
] |
[
11,
11,
11,
11,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.809494
| 1.8833
| 0.036024
| 63
| 63
|
[
"Na",
"Nb",
"O"
] |
mp-643257
|
mp-643257
|
K2H4Pd
|
# generated using pymatgen
data_K2H4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67789081
_cell_length_b 5.67789081
_cell_length_c 5.67789081
_cell_angle_alpha 117.41489851
_cell_angle_beta 117.41489851
_cell_angle_gamma 94.53906266
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2H4Pd
_chemical_formula_sum 'K2 H4 Pd1'
_cell_volume 134.03570343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.75000000 0.50000000 1
K K1 1 0.75000000 0.25000000 0.50000000 1
H H2 1 0.19924400 0.19924400 0.39848700 1
H H3 1 0.80075600 0.80075600 0.60151300 1
H H4 1 0.19924400 0.80075600 0.00000000 1
H H5 1 0.80075600 0.19924400 0.00000000 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K2H4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89828400
_cell_length_b 5.89828400
_cell_length_c 7.70547000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2H4Pd
_chemical_formula_sum 'K4 H8 Pd2'
_cell_volume 268.07140683
_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 0.25000000 1.0
K K1 1 0.00000000 0.50000000 0.25000000 1.0
K K2 1 0.00000000 0.50000000 0.75000000 1.0
K K3 1 0.50000000 0.00000000 0.75000000 1.0
H H4 1 0.19924350 0.19924350 0.00000000 1.0
H H5 1 0.30075650 0.30075650 0.50000000 1.0
H H6 1 0.69924350 0.30075650 0.50000000 1.0
H H7 1 0.30075650 0.69924350 0.50000000 1.0
H H8 1 0.69924350 0.69924350 0.50000000 1.0
H H9 1 0.80075650 0.80075650 0.00000000 1.0
H H10 1 0.19924350 0.80075650 0.00000000 1.0
H H11 1 0.80075650 0.19924350 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7256003508386035,
1.1709067839316105,
2.8389454050784995
],
[
0.136561850851589,
3.512720351794831,
-0.22467058433647574
],
[
0.4869019986424472,
3.7504472143228975,
2.6142774349542828
],
[
1.3752602030477445,
0.9331799214035436,
-0.0000026142122583628305
],
[
2.495374975473018,
3.750442530695762,
-1.842801780867982
],
[
4.407026427881396,
0.9331846050306792,
1.8428017811819788
],
[
0,
0,
0
]
] |
[
[
5.040239201664222,
0,
-2.614274820428027
],
[
-3.1780769999740293,
4.683627135726441,
-0.4493411688299497
],
[
0,
0,
5.67789081
]
] |
[
19,
19,
1,
1,
1,
1,
46
] |
[
1,
1,
1
] | -0.39013
| 2.7306
| 0
| 139
| 139
|
[
"K",
"H",
"Pd"
] |
mp-1288227
|
mp-1288227
|
LiV2O4
|
# generated using pymatgen
data_LiV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98231651
_cell_length_b 5.97096481
_cell_length_c 6.00541449
_cell_angle_alpha 59.70294538
_cell_angle_beta 59.65178406
_cell_angle_gamma 60.82966069
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2O4
_chemical_formula_sum 'Li2 V4 O8'
_cell_volume 151.85477295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.87466400 0.87430800 0.87500200 1
Li Li1 1 0.12533500 0.12569400 0.12499700 1
V V2 1 0.50000100 0.99999900 0.50000000 1
V V3 1 0.00000000 0.50000100 0.49999900 1
V V4 1 0.50000100 0.49999900 0.00000000 1
V V5 1 0.49999800 0.50000000 0.49999900 1
O O6 1 0.27122000 0.27138400 0.24785400 1
O O7 1 0.27138400 0.26954500 0.70875800 1
O O8 1 0.72878200 0.72861400 0.75214400 1
O O9 1 0.72861400 0.73045600 0.29124100 1
O O10 1 0.28605800 0.72563100 0.74382000 1
O O11 1 0.27243800 0.71358600 0.25799400 1
O O12 1 0.71394100 0.27437000 0.25618000 1
O O13 1 0.72756000 0.28641500 0.74200600 1
|
# generated using pymatgen
data_LiV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00541449
_cell_length_b 6.05144024
_cell_length_c 8.35719408
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2O4
_chemical_formula_sum 'Li4 V8 O16'
_cell_volume 303.71219086
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.75000000 0.62466450 1.0
Li Li1 1 0.50000000 0.25000000 0.37533550 1.0
Li Li2 1 0.00000000 0.25000000 0.12466450 1.0
Li Li3 1 0.00000000 0.75000000 0.87533550 1.0
V V4 1 0.00000000 0.50000000 0.50000000 1.0
V V5 1 0.50000000 0.50000000 0.00000000 1.0
V V6 1 0.25000000 0.75000000 0.25000000 1.0
V V7 1 0.75000000 0.75000000 0.25000000 1.0
V V8 1 0.50000000 0.00000000 0.00000000 1.0
V V9 1 0.00000000 0.00000000 0.50000000 1.0
V V10 1 0.75000000 0.25000000 0.75000000 1.0
V V11 1 0.25000000 0.25000000 0.75000000 1.0
O O12 1 0.76966800 0.25000000 0.52148050 1.0
O O13 1 0.73033200 0.75000000 0.02148050 1.0
O O14 1 0.23033200 0.75000000 0.47851950 1.0
O O15 1 0.26966800 0.25000000 0.97851950 1.0
O O16 1 0.50000000 0.03003550 0.75602300 1.0
O O17 1 0.50000000 0.53003550 0.24397700 1.0
O O18 1 0.50000000 0.96996450 0.24397700 1.0
O O19 1 0.50000000 0.46996450 0.75602300 1.0
O O20 1 0.26966800 0.75000000 0.02148050 1.0
O O21 1 0.23033200 0.25000000 0.52148050 1.0
O O22 1 0.73033200 0.25000000 0.97851950 1.0
O O23 1 0.76966800 0.75000000 0.47851950 1.0
O O24 1 0.00000000 0.53003550 0.25602300 1.0
O O25 1 0.00000000 0.03003550 0.74397700 1.0
O O26 1 0.00000000 0.46996450 0.74397700 1.0
O O27 1 0.00000000 0.96996450 0.25602300 1.0
|
[
[
0.9236666559912909,
4.290020307759152,
1.4211687151686467
],
[
0.8733670231919484,
0.6147385684937224,
1.494664426286094
],
[
-1.6940798222598177,
2.452386795272109,
-0.05690495918341892
],
[
2.5925967648104797,
1.0651252584462475e-16,
-1.4706639871287759
],
[
0.8985221277545613,
2.452386795272109,
-1.527571887646054
],
[
3.4911135014430577,
2.4523720809807656,
-0.01276221725626657
],
[
1.7725668956301763,
1.3302700326873371,
3.1621611025027736
],
[
4.162742828637507,
1.331074413947424,
-1.4229370913350825
],
[
0.024466989471148937,
3.57450355785688,
-0.24634612705678816
],
[
-2.3657109464949277,
3.5736795575416695,
4.33876134599787
],
[
-0.8142876775826524,
1.4030469176700622,
4.390681989926035
],
[
1.8273336587020872,
1.3362440349726157,
-0.13415919125883818
],
[
2.6113265419697935,
3.5017119585828125,
-1.47485178980515
],
[
-0.030296591355608842,
3.5685099365164774,
3.0499864755525783
]
] |
[
[
5.1852039000287595,
0,
-2.9413338569252683
],
[
-3.3881632386009595,
4.904763781016655,
-0.11380380809151228
],
[
0,
0,
5.97096481
]
] |
[
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.507836
| 0.6926
| 0.009948
| 74
| 74
|
[
"Li",
"O",
"V"
] |
mp-1184450
|
mp-1184450
|
GaPb3
|
# generated using pymatgen
data_GaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81650432
_cell_length_b 6.81650432
_cell_length_c 5.81642000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000312
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPb3
_chemical_formula_sum 'Ga2 Pb6'
_cell_volume 234.05062538
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333300 0.66666700 0.75000000 1
Ga Ga1 1 0.66666700 0.33333300 0.25000000 1
Pb Pb2 1 0.16993600 0.33987200 0.25000000 1
Pb Pb3 1 0.66012800 0.83006400 0.25000000 1
Pb Pb4 1 0.16993600 0.83006400 0.25000000 1
Pb Pb5 1 0.83006400 0.66012800 0.75000000 1
Pb Pb6 1 0.33987200 0.16993600 0.75000000 1
Pb Pb7 1 0.83006400 0.16993600 0.75000000 1
|
# generated using pymatgen
data_GaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81650432
_cell_length_b 6.81650432
_cell_length_c 5.81642000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPb3
_chemical_formula_sum 'Ga2 Pb6'
_cell_volume 234.05063265
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.33333333 0.66666667 0.75000000 1.0
Ga Ga1 1 0.66666667 0.33333333 0.25000000 1.0
Pb Pb2 1 0.16993600 0.33987200 0.25000000 1.0
Pb Pb3 1 0.66012800 0.83006400 0.25000000 1.0
Pb Pb4 1 0.16993600 0.83006400 0.25000000 1.0
Pb Pb5 1 0.83006400 0.66012800 0.75000000 1.0
Pb Pb6 1 0.33987200 0.16993600 0.75000000 1.0
Pb Pb7 1 0.83006400 0.16993600 0.75000000 1.0
|
[
[
1.4541050000000009,
3.9355104803549814,
2.1430536562345533e-7
],
[
4.362315000000001,
1.9677552401774914,
3.408252267152683
],
[
4.3623150000000015,
4.900088357048065,
-1.6706976759839658
],
[
4.362315000000001,
2.0063547269688122,
1.0925459018952733e-7
],
[
4.3623150000000015,
4.900088357048065,
1.6706982096454739
],
[
1.4541050000000004,
1.0031773634844066,
5.078950157442016
],
[
1.4541050000000022,
3.8969109935636594,
3.4082523722034592
],
[
1.4541049999999998,
1.0031773634844066,
1.7375542718125754
]
] |
[
[
5.81642,
0,
3.561530067748324e-16
],
[
2.2601058359079062e-15,
5.903265720532471,
-3.408251838541951
],
[
0,
0,
6.81650432
]
] |
[
31,
31,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | 0.078818
| 0
| 0.078818
| 194
| 194
|
[
"Ga",
"Pb"
] |
mp-1104668
|
mp-1104668
|
Eu3As4
|
# generated using pymatgen
data_Eu3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.44118687
_cell_length_b 9.22616407
_cell_length_c 7.92801408
_cell_angle_alpha 83.29725743
_cell_angle_beta 53.21493849
_cell_angle_gamma 43.48780409
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3As4
_chemical_formula_sum 'Eu6 As8'
_cell_volume 376.90102374
_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 0.24769100 0.25230900 0.25230900 1
Eu Eu1 1 0.99769100 0.00230900 0.00230900 1
Eu Eu2 1 0.61318000 0.55370400 0.89130000 1
Eu Eu3 1 0.94181500 0.89130000 0.55370400 1
Eu Eu4 1 0.35870000 0.30818500 0.63682000 1
Eu Eu5 1 0.69629600 0.63682000 0.30818500 1
As As6 1 0.02809000 0.13622900 0.30550800 1
As As7 1 0.53017300 0.30550800 0.13622900 1
As As8 1 0.94449200 0.71982700 0.22191000 1
As As9 1 0.11377100 0.22191000 0.71982700 1
As As10 1 0.83714700 0.67183300 0.84111600 1
As As11 1 0.64990400 0.84111600 0.67183300 1
As As12 1 0.40888400 0.60009600 0.41285300 1
As As13 1 0.57816700 0.41285300 0.60009600 1
|
# generated using pymatgen
data_Eu3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84375800
_cell_length_b 14.73988200
_cell_length_c 17.50254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3As4
_chemical_formula_sum 'Eu24 As32'
_cell_volume 1507.60409509
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25230900 0.25000000 0.25000000 1.0
Eu Eu1 1 0.00230900 0.00000000 0.00000000 1.0
Eu Eu2 1 0.72250200 0.24776000 0.41655800 1.0
Eu Eu3 1 0.72250200 0.25224000 0.08344200 1.0
Eu Eu4 1 0.47250200 0.00224000 0.16655800 1.0
Eu Eu5 1 0.47250200 0.49776000 0.33344200 1.0
Eu Eu6 1 0.75230900 0.25000000 0.75000000 1.0
Eu Eu7 1 0.50230900 0.00000000 0.50000000 1.0
Eu Eu8 1 0.22250200 0.24776000 0.91655800 1.0
Eu Eu9 1 0.22250200 0.25224000 0.58344200 1.0
Eu Eu10 1 0.97250200 0.00224000 0.66655800 1.0
Eu Eu11 1 0.97250200 0.49776000 0.83344200 1.0
Eu Eu12 1 0.75230900 0.75000000 0.25000000 1.0
Eu Eu13 1 0.50230900 0.50000000 0.00000000 1.0
Eu Eu14 1 0.22250200 0.74776000 0.41655800 1.0
Eu Eu15 1 0.22250200 0.75224000 0.08344200 1.0
Eu Eu16 1 0.97250200 0.50224000 0.16655800 1.0
Eu Eu17 1 0.97250200 0.99776000 0.33344200 1.0
Eu Eu18 1 0.25230900 0.75000000 0.75000000 1.0
Eu Eu19 1 0.00230900 0.50000000 0.50000000 1.0
Eu Eu20 1 0.72250200 0.74776000 0.91655800 1.0
Eu Eu21 1 0.72250200 0.75224000 0.58344200 1.0
Eu Eu22 1 0.47250200 0.50224000 0.66655800 1.0
Eu Eu23 1 0.47250200 0.99776000 0.83344200 1.0
As As24 1 0.22086850 0.33320100 0.41784050 1.0
As As25 1 0.22086850 0.16679900 0.08215950 1.0
As As26 1 0.47086850 0.41679900 0.16784050 1.0
As As27 1 0.47086850 0.08320100 0.33215950 1.0
As As28 1 0.75647450 0.16086850 0.24551000 1.0
As As29 1 0.75647450 0.33913150 0.25449000 1.0
As As30 1 0.00647450 0.08913150 0.49551000 1.0
As As31 1 0.00647450 0.41086850 0.00449000 1.0
As As32 1 0.72086850 0.33320100 0.91784050 1.0
As As33 1 0.72086850 0.16679900 0.58215950 1.0
As As34 1 0.97086850 0.41679900 0.66784050 1.0
As As35 1 0.97086850 0.08320100 0.83215950 1.0
As As36 1 0.25647450 0.16086850 0.74551000 1.0
As As37 1 0.25647450 0.33913150 0.75449000 1.0
As As38 1 0.50647450 0.08913150 0.99551000 1.0
As As39 1 0.50647450 0.41086850 0.50449000 1.0
As As40 1 0.72086850 0.83320100 0.41784050 1.0
As As41 1 0.72086850 0.66679900 0.08215950 1.0
As As42 1 0.97086850 0.91679900 0.16784050 1.0
As As43 1 0.97086850 0.58320100 0.33215950 1.0
As As44 1 0.25647450 0.66086850 0.24551000 1.0
As As45 1 0.25647450 0.83913150 0.25449000 1.0
As As46 1 0.50647450 0.58913150 0.49551000 1.0
As As47 1 0.50647450 0.91086850 0.00449000 1.0
As As48 1 0.22086850 0.83320100 0.91784050 1.0
As As49 1 0.22086850 0.66679900 0.58215950 1.0
As As50 1 0.47086850 0.91679900 0.66784050 1.0
As As51 1 0.47086850 0.58320100 0.83215950 1.0
As As52 1 0.75647450 0.66086850 0.74551000 1.0
As As53 1 0.75647450 0.83913150 0.75449000 1.0
As As54 1 0.00647450 0.58913150 0.99551000 1.0
As As55 1 0.00647450 0.91086850 0.50449000 1.0
|
[
[
5.555763653328712,
3.684970500564829,
6.468043568979118
],
[
0.012798706064227375,
8.182278189583123e-16,
0.004273239264798453
],
[
1.6958368675309703,
3.6519531648797696,
8.252671888961933
],
[
3.5422844075571356,
3.7179952061908925,
2.722408326633403
],
[
1.6958424109186767,
0.033017335685060344,
3.639582475166988
],
[
6.313772423946806,
7.336916295503596,
8.260827135167016
],
[
4.4511560554438505,
4.911343423034807,
9.196284538726996
],
[
6.311824072337567,
2.458597578094852,
3.623429468780944
],
[
7.222638529147382,
6.143568078659681,
5.508546647176795
],
[
0.7688591247865565,
1.2263729224699778,
6.385823214640906
],
[
2.832258312739481,
2.371182707880454,
5.475867102109023
],
[
2.7824824872022336,
4.998758293249206,
5.624949828624224
],
[
2.8322583128630057,
1.313787792684376,
10.088949139388339
],
[
5.553964960926188,
6.056153208445283,
1.9372119370351495
]
] |
[
[
5.542964947694956,
0,
1.8506882913804772
],
[
2.7714824729865346,
7.369941001129658,
0.9253441473290456
],
[
0,
0,
9.22616407502888
]
] |
[
63,
63,
63,
63,
63,
63,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.008045
| 0
| 0.011198
| 43
| 43
|
[
"As",
"Eu"
] |
mp-1185667
|
mp-1185667
|
Na3Ge
|
# generated using pymatgen
data_Na3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25088303
_cell_length_b 5.25088303
_cell_length_c 5.25088303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ge
_chemical_formula_sum 'Na3 Ge1'
_cell_volume 102.37219960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42587000
_cell_length_b 7.42587000
_cell_length_c 7.42587000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ge
_chemical_formula_sum 'Na12 Ge4'
_cell_volume 409.48879767
_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 0.75000000 0.25000000 0.75000000 1.0
Na Na1 1 0.75000000 0.25000000 0.25000000 1.0
Na Na2 1 0.00000000 0.50000000 0.00000000 1.0
Na Na3 1 0.75000000 0.75000000 0.25000000 1.0
Na Na4 1 0.75000000 0.75000000 0.75000000 1.0
Na Na5 1 0.00000000 0.00000000 0.50000000 1.0
Na Na6 1 0.25000000 0.25000000 0.25000000 1.0
Na Na7 1 0.25000000 0.25000000 0.75000000 1.0
Na Na8 1 0.50000000 0.50000000 0.50000000 1.0
Na Na9 1 0.25000000 0.75000000 0.75000000 1.0
Na Na10 1 0.25000000 0.75000000 0.25000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.547398096280605,
3.2154960306348115,
7.876324544999999
],
[
1.51579936542687,
1.0718320102116032,
2.625441515000001
],
[
3.0315987308537373,
2.143664020423207,
5.25088303
],
[
0,
0,
0
]
] |
[
[
4.547398096280605,
0,
2.625441515
],
[
1.5157993654268684,
4.2873280408464165,
2.625441515
],
[
0,
0,
5.250883029999999
]
] |
[
11,
11,
11,
32
] |
[
1,
1,
1
] | 0.00118
| 0
| 0.078521
| 225
| 225
|
[
"Ge",
"Na"
] |
mp-1224187
|
mp-1224187
|
InCuTeSe
|
# generated using pymatgen
data_InCuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47533619
_cell_length_b 7.47533619
_cell_length_c 7.47533619
_cell_angle_alpha 131.96899121
_cell_angle_beta 131.70652060
_cell_angle_gamma 70.48560753
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuTeSe
_chemical_formula_sum 'In2 Cu2 Te2 Se2'
_cell_volume 227.19683510
_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
In In0 1 0.38310100 0.13310100 0.25000000 1
In In1 1 0.11689900 0.36689900 0.75000000 1
Cu Cu2 1 0.88414000 0.63414000 0.25000000 1
Cu Cu3 1 0.61586000 0.86586000 0.75000000 1
Te Te4 1 0.53550300 0.25000000 0.78550300 1
Te Te5 1 0.96449700 0.75000000 0.71449700 1
Se Se6 1 0.25000000 0.52984000 0.27984000 1
Se Se7 1 0.75000000 0.97016000 0.22016000 1
|
# generated using pymatgen
data_InCuTeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08468200
_cell_length_b 6.11594600
_cell_length_c 12.21042400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuTeSe
_chemical_formula_sum 'In4 Cu4 Te4 Se4'
_cell_volume 454.39366969
_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
In In0 1 0.50000000 0.25000000 0.36689900 1.0
In In1 1 0.50000000 0.75000000 0.13310100 1.0
In In2 1 0.00000000 0.75000000 0.86689900 1.0
In In3 1 0.00000000 0.25000000 0.63310100 1.0
Cu Cu4 1 0.00000000 0.75000000 0.36586000 1.0
Cu Cu5 1 0.00000000 0.25000000 0.13414000 1.0
Cu Cu6 1 0.50000000 0.25000000 0.86586000 1.0
Cu Cu7 1 0.50000000 0.75000000 0.63414000 1.0
Te Te8 1 0.75000000 0.03550300 0.00000000 1.0
Te Te9 1 0.25000000 0.46449700 0.00000000 1.0
Te Te10 1 0.25000000 0.53550300 0.50000000 1.0
Te Te11 1 0.75000000 0.96449700 0.50000000 1.0
Se Se12 1 0.22016000 0.00000000 0.25000000 1.0
Se Se13 1 0.77984000 0.50000000 0.25000000 1.0
Se Se14 1 0.72016000 0.50000000 0.75000000 1.0
Se Se15 1 0.27984000 0.00000000 0.75000000 1.0
|
[
[
4.1305233429411,
3.373416063571157,
1.7952189092307165
],
[
2.5343417809735667,
4.8291002241140815,
-1.7872542772121423
],
[
1.9042851050603802,
0.6335623580608076,
4.2739814126542
],
[
0.31733660291117727,
2.1006097378342723,
0.7122309246853248
],
[
0.8717066990274595,
2.540029472053954,
-1.7812077846578978
],
[
4.128896854722518,
0.19414262384112574,
-1.9460996783108047
],
[
-0.6701905701542408,
4.101258143842619,
1.7873629336084338
],
[
2.334452140318934,
1.367086047947539,
1.947909161378843
]
] |
[
[
5.557963691556841,
0,
-2.4763672206164555
],
[
-1.11472027561373,
5.468344191790159,
-2.5018804847044946
],
[
0,
0,
7.47533619
]
] |
[
49,
49,
29,
29,
52,
52,
34,
34
] |
[
1,
1,
1
] | -0.55785
| 0.1641
| 0.017027
| 24
| 24
|
[
"Cu",
"In",
"Se",
"Te"
] |
mp-1187403
|
mp-1187403
|
ThAu3
|
# generated using pymatgen
data_ThAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00257542
_cell_length_b 5.00257542
_cell_length_c 5.00257542
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAu3
_chemical_formula_sum 'Th1 Au3'
_cell_volume 88.52500007
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.25000000 0.25000000 0.25000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ThAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07471001
_cell_length_b 7.07471001
_cell_length_c 7.07471001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAu3
_chemical_formula_sum 'Th4 Au12'
_cell_volume 354.10000113
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
Au Au4 1 0.75000000 0.25000000 0.75000000 1.0
Au Au5 1 0.75000000 0.25000000 0.25000000 1.0
Au Au6 1 0.00000000 0.50000000 0.00000000 1.0
Au Au7 1 0.75000000 0.75000000 0.25000000 1.0
Au Au8 1 0.75000000 0.75000000 0.75000000 1.0
Au Au9 1 0.00000000 0.00000000 0.50000000 1.0
Au Au10 1 0.25000000 0.25000000 0.25000000 1.0
Au Au11 1 0.25000000 0.25000000 0.75000000 1.0
Au Au12 1 0.50000000 0.50000000 0.50000000 1.0
Au Au13 1 0.25000000 0.75000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.332357398067609,
3.0634392946973126,
7.50386313
],
[
1.4441191326892033,
1.0211464315657717,
2.501287710000001
],
[
2.888238265378406,
2.0422928631315416,
5.002575419999999
]
] |
[
[
4.332357398067608,
0,
2.5012877099999997
],
[
1.4441191326892038,
4.084585726263083,
2.5012877099999997
],
[
0,
0,
5.00257542
]
] |
[
90,
79,
79,
79
] |
[
1,
1,
1
] | -0.619398
| 0
| 0.031077
| 225
| 225
|
[
"Au",
"Th"
] |
mp-1217732
|
mp-1217732
|
Tb2CuGe4
|
# generated using pymatgen
data_Tb2CuGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05683400
_cell_length_b 4.08102500
_cell_length_c 8.69375467
_cell_angle_alpha 76.42545863
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CuGe4
_chemical_formula_sum 'Tb2 Cu1 Ge4'
_cell_volume 139.91341356
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.25000000 0.89357800 0.21284500 1
Tb Tb1 1 0.75000000 0.10457600 0.79084800 1
Cu Cu2 1 0.25000000 0.67767900 0.64464100 1
Ge Ge3 1 0.25000000 0.53892800 0.92214500 1
Ge Ge4 1 0.75000000 0.44939100 0.10121900 1
Ge Ge5 1 0.25000000 0.25964000 0.48071900 1
Ge Ge6 1 0.75000000 0.75820800 0.48358400 1
|
# generated using pymatgen
data_Tb2CuGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08102500
_cell_length_b 16.90179599
_cell_length_c 4.05683400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CuGe4
_chemical_formula_sum 'Tb4 Cu2 Ge8'
_cell_volume 279.82682704
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.89357700 0.00000000 1.0
Tb Tb1 1 0.50000000 0.60457550 0.50000000 1.0
Tb Tb2 1 0.50000000 0.39357700 0.00000000 1.0
Tb Tb3 1 0.00000000 0.10457550 0.50000000 1.0
Cu Cu4 1 0.00000000 0.67767900 0.00000000 1.0
Cu Cu5 1 0.50000000 0.17767900 0.00000000 1.0
Ge Ge6 1 0.00000000 0.53892700 0.00000000 1.0
Ge Ge7 1 0.50000000 0.94939000 0.50000000 1.0
Ge Ge8 1 0.50000000 0.75964000 0.00000000 1.0
Ge Ge9 1 0.00000000 0.75820750 0.50000000 1.0
Ge Ge10 1 0.50000000 0.03892700 0.00000000 1.0
Ge Ge11 1 0.00000000 0.44939000 0.50000000 1.0
Ge Ge12 1 0.00000000 0.25964000 0.00000000 1.0
Ge Ge13 1 0.50000000 0.25820750 0.50000000 1.0
|
[
[
1.0142085,
0.4221825156282265,
1.7484840623085323
],
[
3.0426255,
3.552167829077261,
6.017749446201142
],
[
1.0142084999999998,
1.2786509348288446,
5.295613827364799
],
[
1.0142084999999996,
1.8290873122187248,
7.575259815085014
],
[
3.0426255,
2.184282673200886,
0.3525670476169598
],
[
1.0142084999999998,
2.937021368388397,
3.470094296435811
],
[
3.0426255,
0.9591944863307764,
3.9725581920635307
]
] |
[
[
4.056834,
0,
2.484094386386077e-16
],
[
-2.4291011643163854e-16,
3.9670232527576443,
-0.9578577987912166
],
[
0,
0,
8.693754435524864
]
] |
[
65,
65,
29,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.589391
| 0
| 0.006405
| 38
| 38
|
[
"Cu",
"Ge",
"Tb"
] |
mp-26210
|
mp-26210
|
BiP2O7
|
# generated using pymatgen
data_BiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81903600
_cell_length_b 5.20353300
_cell_length_c 7.35514703
_cell_angle_alpha 70.39783861
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiP2O7
_chemical_formula_sum 'Bi2 P4 O14'
_cell_volume 317.96721510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.05093000 0.20117900 0.28639900 1
Bi Bi1 1 0.55093000 0.79882100 0.71360100 1
P P2 1 0.26799500 0.78354900 0.08064100 1
P P3 1 0.76799500 0.21645100 0.91935900 1
P P4 1 0.37752000 0.40759300 0.45938400 1
P P5 1 0.87752000 0.59240700 0.54061600 1
O O6 1 0.37483700 0.60236500 0.57684600 1
O O7 1 0.62125200 0.37777300 0.91552100 1
O O8 1 0.12125200 0.62222700 0.08447900 1
O O9 1 0.22847800 0.24479300 0.49516700 1
O O10 1 0.85089600 0.13192400 0.11280800 1
O O11 1 0.23798900 0.04198300 0.13311700 1
O O12 1 0.35089600 0.86807600 0.88719200 1
O O13 1 0.01924900 0.77400800 0.50526300 1
O O14 1 0.38671500 0.58754800 0.23322100 1
O O15 1 0.87483700 0.39763500 0.42315400 1
O O16 1 0.51924900 0.22599200 0.49473700 1
O O17 1 0.73798900 0.95801700 0.86688300 1
O O18 1 0.72847800 0.75520700 0.50483300 1
O O19 1 0.88671500 0.41245200 0.76677900 1
|
# generated using pymatgen
data_BiP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20353300
_cell_length_b 8.81903600
_cell_length_c 7.35514703
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.60216139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiP2O7
_chemical_formula_sum 'Bi2 P4 O14'
_cell_volume 317.96721493
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.79882100 0.94907000 0.28639900 1.0
Bi Bi1 1 0.20117900 0.44907000 0.71360100 1.0
P P2 1 0.21645100 0.73200500 0.08064100 1.0
P P3 1 0.78354900 0.23200500 0.91935900 1.0
P P4 1 0.59240700 0.62248000 0.45938400 1.0
P P5 1 0.40759300 0.12248000 0.54061600 1.0
O O6 1 0.39763500 0.62516300 0.57684600 1.0
O O7 1 0.62222700 0.37874800 0.91552100 1.0
O O8 1 0.37777300 0.87874800 0.08447900 1.0
O O9 1 0.75520700 0.77152200 0.49516700 1.0
O O10 1 0.86807600 0.14910400 0.11280800 1.0
O O11 1 0.95801700 0.76201100 0.13311700 1.0
O O12 1 0.13192400 0.64910400 0.88719200 1.0
O O13 1 0.22599200 0.98075100 0.50526300 1.0
O O14 1 0.41245200 0.61328500 0.23322100 1.0
O O15 1 0.60236500 0.12516300 0.42315400 1.0
O O16 1 0.77400800 0.48075100 0.49473700 1.0
O O17 1 0.04198300 0.26201100 0.86688300 1.0
O O18 1 0.24479300 0.27152200 0.50483300 1.0
O O19 1 0.58754800 0.11328500 0.76677900 1.0
|
[
[
3.4499855775348025,
1.9844237292673452,
8.36988249652
],
[
-0.7140095768895406,
4.9444542670501885,
3.9603644965200004
],
[
0.9273236573980342,
0.5587516505010423,
6.455578447180001
],
[
1.8086523432472272,
6.370126345816491,
2.046060447180001
],
[
1.9490531693394226,
3.1830156894603334,
5.48967352928
],
[
0.7869228313058381,
3.7458623068571995,
1.0801555292800007
],
[
0.6457064596052166,
3.996895556663784,
5.513335002868001
],
[
0.9786784763847507,
6.343533312066625,
3.3401922469280008
],
[
1.7572975242605113,
0.5853446842509088,
7.749710246928
],
[
2.7078917496315125,
3.4309517308025637,
6.804080292792001
],
[
4.238701942524791,
0.7816328690085882,
1.3149535437440005
],
[
4.656599288977895,
0.9223514522358012,
6.720202441396001
],
[
-1.502725941879529,
6.1472451273089455,
5.724471543744001
],
[
-0.07080842242897359,
3.5009056830533853,
8.649278376036001
],
[
1.5707214819694886,
1.6159598551791714,
5.408582493260001
],
[
2.090269541040045,
2.9319824396537495,
1.1038170028680008
],
[
2.806784423074235,
3.427972313264147,
4.239760376036001
],
[
-1.920623288332634,
6.006526544081732,
2.3106844413960004
],
[
0.02808425101374982,
3.497926265514969,
2.394562292792001
],
[
1.1652545186757732,
5.312918141138362,
0.9990644932600004
]
] |
[
[
5.203533,
0,
3.1862450163538125e-16
],
[
-2.467556999354738,
6.928877996317533,
4.503728633773831e-16
],
[
0,
0,
8.819036
]
] |
[
83,
83,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.304641
| 0
| 0.044559
| 4
| 4
|
[
"Bi",
"O",
"P"
] |
mp-975802
|
mp-975802
|
PrSb3
|
# generated using pymatgen
data_PrSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84798000
_cell_length_b 4.84798000
_cell_length_c 4.84798000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSb3
_chemical_formula_sum 'Pr1 Sb3'
_cell_volume 113.94163801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.00000000 0.50000000 0.50000000 1
Sb Sb2 1 0.50000000 0.00000000 0.50000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PrSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84798000
_cell_length_b 4.84798000
_cell_length_c 4.84798000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSb3
_chemical_formula_sum 'Pr1 Sb3'
_cell_volume 113.94163801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb2 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.4842657973325963e-16,
2.42399,
2.42399
],
[
2.42399,
0,
2.42399
],
[
2.42399,
2.42399,
2.9685315946651926e-16
]
] |
[
[
4.84798,
0,
2.9685315946651926e-16
],
[
-2.9685315946651926e-16,
4.84798,
2.9685315946651926e-16
],
[
0,
0,
4.84798
]
] |
[
59,
51,
51,
51
] |
[
1,
1,
1
] | -0.629648
| 0
| 0.071255
| 221
| 221
|
[
"Pr",
"Sb"
] |
mp-505168
|
mp-505168
|
DyCu(WO4)2
|
# generated using pymatgen
data_DyCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13576200
_cell_length_b 6.07238940
_cell_length_c 6.12612906
_cell_angle_alpha 108.84668161
_cell_angle_beta 91.61963378
_cell_angle_gamma 113.99154877
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCu(WO4)2
_chemical_formula_sum 'Dy1 Cu1 W2 O8'
_cell_volume 162.34870428
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
W W2 1 0.74861800 0.01106800 0.33007900 1
W W3 1 0.25138200 0.98893200 0.66992100 1
O O4 1 0.48184100 0.75871500 0.07293800 1
O O5 1 0.98012500 0.24276000 0.20897500 1
O O6 1 0.46012000 0.79550700 0.52394500 1
O O7 1 0.02572300 0.19158400 0.66700200 1
O O8 1 0.01987500 0.75724000 0.79102500 1
O O9 1 0.51815900 0.24128500 0.92706200 1
O O10 1 0.53988000 0.20449300 0.47605500 1
O O11 1 0.97427700 0.80841600 0.33299800 1
|
# generated using pymatgen
data_DyCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13576200
_cell_length_b 6.07238940
_cell_length_c 6.12612906
_cell_angle_alpha 108.84668161
_cell_angle_beta 91.61963378
_cell_angle_gamma 113.99154877
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCu(WO4)2
_chemical_formula_sum 'Dy1 Cu1 W2 O8'
_cell_volume 162.34870435
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
W W2 1 0.74861800 0.01106800 0.33007900 1.0
W W3 1 0.25138200 0.98893200 0.66992100 1.0
O O4 1 0.48184100 0.75871500 0.07293800 1.0
O O5 1 0.98012500 0.24276000 0.20897500 1.0
O O6 1 0.46012000 0.79550700 0.52394500 1.0
O O7 1 0.02572300 0.19158400 0.66700200 1.0
O O8 1 0.01987500 0.75724000 0.79102500 1.0
O O9 1 0.51815900 0.24128500 0.92706200 1.0
O O10 1 0.53988000 0.20449300 0.47605500 1.0
O O11 1 0.97427700 0.80841600 0.33299800 1.0
|
[
[
-1.2627485686812323,
2.581079255006693,
-0.9808028282869496
],
[
1.3041065328871795,
2.581079255006693,
2.0096826571256647
],
[
3.815235662535555,
0.05713477038882815,
1.891727544186941
],
[
-1.207022596761196,
5.105023739624558,
2.1276377700643883
],
[
0.5574994974156878,
3.916607093924806,
-1.1114151531952474
],
[
4.418588027783367,
1.2531655998908495,
0.661735358971197
],
[
0.3530720874155131,
4.106533229825218,
1.582493519306471
],
[
-0.35179041600916194,
0.9889869759824046,
3.7065941756412233
],
[
-1.8103749620090084,
3.9089929101225365,
3.357629955280132
],
[
2.0507135683586712,
1.2455514160885799,
5.130780467446577
],
[
2.255140978358846,
1.0556252801881674,
2.436871794944858
],
[
2.96000348178352,
4.173171534030981,
0.31277113861010575
]
] |
[
[
5.133710203136824,
0,
-0.1451580891747718
],
[
-2.5254971373624646,
5.162158510013386,
-1.9616056565738993
],
[
0,
0,
6.12612906
]
] |
[
66,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.380791
| 1.4724
| 0.035001
| 2
| 2
|
[
"Cu",
"Dy",
"O",
"W"
] |
mp-758954
|
mp-758954
|
LiNi3O3F
|
# generated using pymatgen
data_LiNi3O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96236100
_cell_length_b 2.96236100
_cell_length_c 8.52389500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi3O3F
_chemical_formula_sum 'Li1 Ni3 O3 F1'
_cell_volume 74.80214545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Ni Ni1 1 0.50000000 0.50000000 0.75442000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.24558000 1
O O4 1 0.00000000 0.00000000 0.74998600 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.00000000 0.00000000 0.25001400 1
F F7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiNi3O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96236100
_cell_length_b 2.96236100
_cell_length_c 8.52389500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi3O3F
_chemical_formula_sum 'Li1 Ni3 O3 F1'
_cell_volume 74.80214545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.75442000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.24558000 1.0
O O4 1 0.00000000 0.00000000 0.74998600 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.00000000 0.00000000 0.25001400 1.0
F F7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
4.2619475
],
[
1.4811805,
1.4811805,
6.430596865899999
],
[
0,
0,
0
],
[
1.4811805,
1.4811805,
2.0932981341
],
[
0,
0,
6.39280191547
],
[
1.4811805,
1.4811805,
1.8139229582844763e-16
],
[
0,
0,
2.13109308453
],
[
1.4811805,
1.4811805,
4.2619475
]
] |
[
[
2.962361,
0,
1.8139229582844763e-16
],
[
-1.8139229582844763e-16,
2.962361,
1.8139229582844763e-16
],
[
0,
0,
8.523895
]
] |
[
3,
28,
28,
28,
8,
8,
8,
9
] |
[
1,
1,
1
] | -1.635039
| 2.1997
| 0.070011
| 123
| 123
|
[
"F",
"Li",
"Ni",
"O"
] |
mp-1205746
|
mp-1205746
|
Cs3UF6
|
# generated using pymatgen
data_Cs3UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38697730
_cell_length_b 7.38697730
_cell_length_c 7.38697730
_cell_angle_alpha 118.56754038
_cell_angle_beta 118.56754038
_cell_angle_gamma 92.49953276
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3UF6
_chemical_formula_sum 'Cs3 U1 F6'
_cell_volume 290.89836107
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.50000000 1
Cs Cs1 1 0.25000000 0.75000000 0.50000000 1
Cs Cs2 1 0.50000000 0.50000000 0.00000000 1
U U3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.00000000 0.29524400 0.29524400 1
F F5 1 0.00000000 0.70475600 0.70475600 1
F F6 1 0.29524400 0.00000000 0.29524400 1
F F7 1 0.70475600 0.00000000 0.70475600 1
F F8 1 0.22727500 0.22727500 0.00000000 1
F F9 1 0.77272500 0.77272500 0.00000000 1
|
# generated using pymatgen
data_Cs3UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54633600
_cell_length_b 7.54633600
_cell_length_c 10.21642601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3UF6
_chemical_formula_sum 'Cs6 U2 F12'
_cell_volume 581.79672317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.75000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs3 1 0.00000000 0.50000000 0.25000000 1.0
Cs Cs4 1 0.50000000 0.00000000 0.25000000 1.0
Cs Cs5 1 0.50000000 0.50000000 0.00000000 1.0
U U6 1 0.00000000 0.00000000 0.00000000 1.0
U U7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.00000000 0.29524400 0.00000000 1.0
F F9 1 0.00000000 0.70475600 0.00000000 1.0
F F10 1 0.29524400 0.00000000 0.00000000 1.0
F F11 1 0.70475600 0.00000000 0.00000000 1.0
F F12 1 0.00000000 0.00000000 0.77272500 1.0
F F13 1 0.00000000 0.00000000 0.22727500 1.0
F F14 1 0.50000000 0.79524400 0.50000000 1.0
F F15 1 0.50000000 0.20475600 0.50000000 1.0
F F16 1 0.79524400 0.50000000 0.50000000 1.0
F F17 1 0.20475600 0.50000000 0.50000000 1.0
F F18 1 0.50000000 0.50000000 0.27272500 1.0
F F19 1 0.50000000 0.50000000 0.72727500 1.0
|
[
[
0.09570261600821062,
4.552488528606152,
-0.16107762087798047
],
[
2.194448391127596,
1.5174961762020514,
3.693488649994581
],
[
4.388896782255193,
3.0349923524041014,
-1.0837997166390778e-11
],
[
0,
0,
0
],
[
0.37471346792630644,
6.069984704808203,
2.394373465042302
],
[
1.9154375392095,
4.903327406964783e-17,
1.1380375640742986
],
[
1.6139976631850028,
4.2778581406218095,
4.6704485931973
],
[
0.6761533439508042,
1.7921265641863926,
-1.1380375640806981
],
[
5.533657665294062,
1.3795557737852844,
-1.9267535958483997
],
[
3.244135899216324,
4.690428931022918,
1.926753595826724
]
] |
[
[
6.4876425573745795,
0,
-3.5324110291382764
],
[
-4.197491550238772,
6.069984704808203,
-0.3221552417451229
],
[
0,
0,
7.3869773
]
] |
[
55,
55,
55,
92,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.208266
| 0
| 0
| 139
| 139
|
[
"Cs",
"F",
"U"
] |
mp-1210884
|
mp-1210884
|
Li2Ce2Si3
|
# generated using pymatgen
data_Li2Ce2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42614926
_cell_length_b 9.42614926
_cell_length_c 6.73918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.98344483
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ce2Si3
_chemical_formula_sum 'Li4 Ce4 Si6'
_cell_volume 271.99983339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.81067500 0.18932500 0.56039300 1
Li Li1 1 0.18932500 0.81067500 0.43960700 1
Li Li2 1 0.18932500 0.81067500 0.06039300 1
Li Li3 1 0.81067500 0.18932500 0.93960700 1
Ce Ce4 1 0.55059000 0.44941000 0.25000000 1
Ce Ce5 1 0.44941000 0.55059000 0.75000000 1
Ce Ce6 1 0.34401200 0.65598800 0.25000000 1
Ce Ce7 1 0.65598800 0.34401200 0.75000000 1
Si Si8 1 0.94105700 0.05894300 0.07347200 1
Si Si9 1 0.05894300 0.94105700 0.92652800 1
Si Si10 1 0.05894300 0.94105700 0.57347200 1
Si Si11 1 0.94105700 0.05894300 0.42652800 1
Si Si12 1 0.71993100 0.28006900 0.25000000 1
Si Si13 1 0.28006900 0.71993100 0.75000000 1
|
# generated using pymatgen
data_Li2Ce2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40363000
_cell_length_b 18.33077201
_cell_length_c 6.73918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Ce2Si3
_chemical_formula_sum 'Li8 Ce8 Si12'
_cell_volume 543.99966699
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.68932500 0.56039300 1.0
Li Li1 1 0.00000000 0.81067500 0.43960700 1.0
Li Li2 1 0.00000000 0.81067500 0.06039300 1.0
Li Li3 1 0.50000000 0.68932500 0.93960700 1.0
Li Li4 1 0.00000000 0.18932500 0.56039300 1.0
Li Li5 1 0.50000000 0.31067500 0.43960700 1.0
Li Li6 1 0.50000000 0.31067500 0.06039300 1.0
Li Li7 1 0.00000000 0.18932500 0.93960700 1.0
Ce Ce8 1 0.50000000 0.94941000 0.25000000 1.0
Ce Ce9 1 0.00000000 0.55059000 0.75000000 1.0
Ce Ce10 1 0.00000000 0.65598800 0.25000000 1.0
Ce Ce11 1 0.50000000 0.84401200 0.75000000 1.0
Ce Ce12 1 0.00000000 0.44941000 0.25000000 1.0
Ce Ce13 1 0.50000000 0.05059000 0.75000000 1.0
Ce Ce14 1 0.50000000 0.15598800 0.25000000 1.0
Ce Ce15 1 0.00000000 0.34401200 0.75000000 1.0
Si Si16 1 0.50000000 0.55894300 0.07347200 1.0
Si Si17 1 0.00000000 0.94105700 0.92652800 1.0
Si Si18 1 0.00000000 0.94105700 0.57347200 1.0
Si Si19 1 0.50000000 0.55894300 0.42652800 1.0
Si Si20 1 0.50000000 0.78006900 0.25000000 1.0
Si Si21 1 0.00000000 0.71993100 0.75000000 1.0
Si Si22 1 0.00000000 0.05894300 0.07347200 1.0
Si Si23 1 0.50000000 0.44105700 0.92652800 1.0
Si Si24 1 0.50000000 0.44105700 0.57347200 1.0
Si Si25 1 0.00000000 0.05894300 0.42652800 1.0
Si Si26 1 0.00000000 0.28006900 0.25000000 1.0
Si Si27 1 0.50000000 0.21993100 0.75000000 1.0
|
[
[
3.4711553416731395,
3.77658929774,
5.023056771318235
],
[
0.8106534493628982,
2.9625907022600004,
3.3744668725189806
],
[
0.8106534493628978,
0.40699929774000004,
3.3744668725189806
],
[
3.47115534167314,
6.33218070226,
5.0230567713182355
],
[
2.3575211022565323,
1.684795,
0.3873868041237331
],
[
1.9242876887795062,
5.054385,
8.010136839713484
],
[
1.4729936058218898,
1.684795,
6.131557362994848
],
[
2.808815185214149,
5.054385,
2.265966280842368
],
[
4.029426135466,
0.49514103296,
7.346942891866338
],
[
0.2523826555700382,
6.244038967040001,
1.0505807519708779
],
[
0.2523826555700378,
3.86473103296,
1.0505807519708776
],
[
4.029426135466001,
2.87444896704,
7.346942891866339
],
[
3.082606884739366,
1.684795,
3.4056653973324305
],
[
1.1992019062966732,
5.054385,
4.991858246504786
]
] |
[
[
4.281808791036037,
0,
-1.0286256161627847
],
[
1.0837427998247794e-15,
6.73918,
4.12655760793893e-16
],
[
0,
0,
9.42614926
]
] |
[
3,
3,
3,
3,
58,
58,
58,
58,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.530079
| 0
| 0
| 63
| 63
|
[
"Ce",
"Li",
"Si"
] |
mp-999319
|
mp-999319
|
NdTlTe2
|
# generated using pymatgen
data_NdTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64157178
_cell_length_b 8.64157178
_cell_length_c 8.64157103
_cell_angle_alpha 30.71527708
_cell_angle_beta 30.71527708
_cell_angle_gamma 30.71527843
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTlTe2
_chemical_formula_sum 'Nd1 Tl1 Te2'
_cell_volume 149.28807290
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.73951100 0.73951100 0.73951100 1
Te Te3 1 0.26048900 0.26048900 0.26048900 1
|
# generated using pymatgen
data_NdTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57732381
_cell_length_b 4.57732381
_cell_length_c 24.68268925
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTlTe2
_chemical_formula_sum 'Nd3 Tl3 Te6'
_cell_volume 447.86423178
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.66666667 0.33333333 0.33333333 1.0
Nd Nd2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl4 1 1.00000000 1.00000000 0.50000000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.83333333 1.0
Te Te6 1 0.66666667 0.33333333 0.07284433 1.0
Te Te7 1 0.00000000 0.00000000 0.26048900 1.0
Te Te8 1 0.33333333 0.66666667 0.40617767 1.0
Te Te9 1 0.66666667 0.33333333 0.59382233 1.0
Te Te10 1 0.00000000 0.00000000 0.73951100 1.0
Te Te11 1 0.33333333 0.66666667 0.92715567 1.0
|
[
[
0,
0,
0
],
[
3.227167755272093,
1.9569622461375418,
5.533058050607709
],
[
4.773052107738042,
2.8943902152068395,
8.546080338260593
],
[
1.6812834028061445,
1.0195342770682443,
2.5200357629548216
]
] |
[
[
4.413874342356469,
0,
1.2122725356077066
],
[
2.0404611681877167,
3.9139244922750835,
1.2122725356077066
],
[
0,
0,
8.64157103
]
] |
[
60,
81,
52,
52
] |
[
1,
1,
1
] | -1.284704
| 0.8556
| 0
| 166
| 166
|
[
"Nd",
"Te",
"Tl"
] |
mp-975780
|
mp-975780
|
Li2TlSn
|
# generated using pymatgen
data_Li2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90478113
_cell_length_b 4.90478113
_cell_length_c 4.90478113
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlSn
_chemical_formula_sum 'Li2 Tl1 Sn1'
_cell_volume 83.43416041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93640799
_cell_length_b 6.93640799
_cell_length_c 6.93640799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TlSn
_chemical_formula_sum 'Li8 Tl4 Sn4'
_cell_volume 333.73664084
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.247665058582544,
3.0035527671328714,
7.357171694999999
],
[
1.4158883528608477,
1.0011842557109563,
2.452390564999999
],
[
0,
0,
0
],
[
2.831776705721696,
2.0023685114219143,
4.904781129999999
]
] |
[
[
4.247665058582545,
0,
2.452390565
],
[
1.4158883528608475,
4.004737022843829,
2.452390565
],
[
0,
0,
4.904781129999999
]
] |
[
3,
3,
81,
50
] |
[
1,
1,
1
] | -0.282669
| 0
| 0.004117
| 225
| 225
|
[
"Li",
"Sn",
"Tl"
] |
mp-1218985
|
mp-1218985
|
SmGdB12
|
# generated using pymatgen
data_SmGdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82479800
_cell_length_b 5.82479800
_cell_length_c 4.11891900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGdB12
_chemical_formula_sum 'Sm1 Gd1 B12'
_cell_volume 139.74780311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.00000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.00000000 0.50000000 0.19933300 1
B B3 1 0.50000000 0.00000000 0.19933300 1
B B4 1 0.15033300 0.65044500 0.50000000 1
B B5 1 0.65044500 0.15033300 0.50000000 1
B B6 1 0.15033300 0.34955500 0.50000000 1
B B7 1 0.65044500 0.84966700 0.50000000 1
B B8 1 0.84966700 0.34955500 0.50000000 1
B B9 1 0.34955500 0.84966700 0.50000000 1
B B10 1 0.84966700 0.65044500 0.50000000 1
B B11 1 0.34955500 0.15033300 0.50000000 1
B B12 1 0.00000000 0.50000000 0.80066700 1
B B13 1 0.50000000 0.00000000 0.80066700 1
|
# generated using pymatgen
data_SmGdB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82479800
_cell_length_b 5.82479800
_cell_length_c 4.11891900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGdB12
_chemical_formula_sum 'Sm1 Gd1 B12'
_cell_volume 139.74780311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.50000000 0.00000000 0.19933300 1.0
B B3 1 0.00000000 0.50000000 0.19933300 1.0
B B4 1 0.65044500 0.15033300 0.50000000 1.0
B B5 1 0.15033300 0.65044500 0.50000000 1.0
B B6 1 0.34955500 0.15033300 0.50000000 1.0
B B7 1 0.84966700 0.65044500 0.50000000 1.0
B B8 1 0.34955500 0.84966700 0.50000000 1.0
B B9 1 0.84966700 0.34955500 0.50000000 1.0
B B10 1 0.65044500 0.84966700 0.50000000 1.0
B B11 1 0.15033300 0.34955500 0.50000000 1.0
B B12 1 0.50000000 0.00000000 0.80066700 1.0
B B13 1 0.00000000 0.50000000 0.80066700 1.0
|
[
[
-1.783330056594976e-16,
2.912399,
2.912399
],
[
0,
0,
0
],
[
0.821036481027,
1.594756137665809e-33,
2.912399
],
[
0.8210364810269998,
2.912399,
2.2860699058314376e-16
],
[
2.0594595,
0.875659357734,
3.788710735110001
],
[
2.0594594999999996,
3.7887107351100004,
0.8756593577340004
],
[
2.0594594999999996,
0.8756593577340002,
2.036087264890001
],
[
2.059459499999999,
3.78871073511,
4.949138642266
],
[
2.0594594999999996,
4.949138642266,
2.036087264890001
],
[
2.0594595,
2.0360872648900004,
4.949138642266
],
[
2.059459499999999,
4.949138642266,
3.788710735110001
],
[
2.0594594999999996,
2.0360872648900004,
0.8756593577340003
],
[
3.297882518973,
1.594756137665809e-33,
2.912399
],
[
3.297882518973,
2.912399,
3.802700692007124e-16
]
] |
[
[
4.118919,
0,
2.5221104846486087e-16
],
[
-3.5666601131899527e-16,
5.824798,
3.5666601131899527e-16
],
[
0,
0,
5.824798
]
] |
[
62,
64,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.457496
| 0
| 0
| 123
| 123
|
[
"B",
"Gd",
"Sm"
] |
mp-555162
|
mp-555162
|
Ba2CoF6
|
# generated using pymatgen
data_Ba2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99130766
_cell_length_b 8.99130766
_cell_length_c 8.99130766
_cell_angle_alpha 153.54123193
_cell_angle_beta 153.54123193
_cell_angle_gamma 37.76675989
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CoF6
_chemical_formula_sum 'Ba2 Co1 F6'
_cell_volume 144.08021812
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15373200 0.15373200 0.00000000 1
Ba Ba1 1 0.84626800 0.84626800 0.00000000 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
F F3 1 0.62014800 0.62014800 0.00000000 1
F F4 1 0.25000000 0.75000000 0.50000000 1
F F5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.00000000 0.50000000 0.50000000 1
F F7 1 0.75000000 0.25000000 0.50000000 1
F F8 1 0.37985200 0.37985200 0.00000000 1
|
# generated using pymatgen
data_Ba2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11532400
_cell_length_b 4.11532400
_cell_length_c 17.01477800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CoF6
_chemical_formula_sum 'Ba4 Co2 F12'
_cell_volume 288.16043646
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.84626800 1.0
Ba Ba1 1 0.50000000 0.50000000 0.65373200 1.0
Ba Ba2 1 0.50000000 0.50000000 0.34626800 1.0
Ba Ba3 1 0.00000000 0.00000000 0.15373200 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.50000000 1.0
F F6 1 0.50000000 0.50000000 0.87985200 1.0
F F7 1 0.00000000 0.50000000 0.75000000 1.0
F F8 1 0.50000000 0.00000000 0.00000000 1.0
F F9 1 0.00000000 0.50000000 0.00000000 1.0
F F10 1 0.50000000 0.00000000 0.75000000 1.0
F F11 1 0.00000000 0.00000000 0.62014800 1.0
F F12 1 0.00000000 0.00000000 0.37985200 1.0
F F13 1 0.50000000 0.00000000 0.25000000 1.0
F F14 1 0.00000000 0.50000000 0.50000000 1.0
F F15 1 0.50000000 0.00000000 0.50000000 1.0
F F16 1 0.00000000 0.50000000 0.25000000 1.0
F F17 1 0.50000000 0.50000000 0.12014800 1.0
|
[
[
0.5818302841435155,
0.6149260473283741,
2.4749361395334546
],
[
3.202874813972137,
3.385061250881329,
4.632786587981536
],
[
1.892352549057826,
1.9999936491048511,
-0.9417924662425051
],
[
2.347077297186226,
2.480584123010151,
0.9924738367566464
],
[
0.835473745302055,
2.999990473657277,
3.5538613636486076
],
[
1.781650019830968,
3.9999872982097027,
7.578618960527355
],
[
3.8954076273425096,
1.9999936491048513,
-1.4126886992548704
],
[
2.9492313528135963,
0.9999968245524256,
3.5538613638663827
],
[
1.4376278009294268,
1.519403175199552,
6.115248890758345
]
] |
[
[
4.006110156569368,
0,
-0.9417924660247304
],
[
-0.221405058453716,
3.9999872982097027,
-0.9417924664602798
],
[
0,
0,
8.99130766
]
] |
[
56,
56,
27,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.503995
| 2.511
| 0.055865
| 139
| 139
|
[
"Ba",
"Co",
"F"
] |
mp-754237
|
mp-754237
|
LiTmO2
|
# generated using pymatgen
data_LiTmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98978086
_cell_length_b 5.98978086
_cell_length_c 5.98978086
_cell_angle_alpha 136.93119237
_cell_angle_beta 136.93119237
_cell_angle_gamma 62.54393566
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmO2
_chemical_formula_sum 'Li2 Tm2 O4'
_cell_volume 98.98896745
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Tm Tm2 1 0.00000000 0.00000000 0.00000000 1
Tm Tm3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.77767400 0.77767400 0.00000000 1
O O5 1 0.22232600 0.22232600 0.00000000 1
O O6 1 0.52767400 0.02767400 0.50000000 1
O O7 1 0.97232600 0.47232600 0.50000000 1
|
# generated using pymatgen
data_LiTmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39721600
_cell_length_b 4.39721600
_cell_length_c 10.23908599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTmO2
_chemical_formula_sum 'Li4 Tm4 O8'
_cell_volume 197.97793442
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.75000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.25000000 1.0
Li Li3 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.50000000 0.00000000 0.75000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.50000000 0.50000000 0.72232600 1.0
O O9 1 0.00000000 0.00000000 0.77767400 1.0
O O10 1 0.50000000 0.00000000 0.97232600 1.0
O O11 1 0.50000000 0.00000000 0.52767400 1.0
O O12 1 0.00000000 0.00000000 0.22232600 1.0
O O13 1 0.50000000 0.50000000 0.27767400 1.0
O O14 1 0.00000000 0.50000000 0.47232600 1.0
O O15 1 0.00000000 0.50000000 0.02767400 1.0
|
[
[
0.5448889261511345,
3.030290292453069,
1.3808490340542043
],
[
1.7266854785130827,
2.0201935283020456,
4.375739463820918
],
[
0,
0,
0
],
[
2.9084820308750317,
1.0100967641510228,
1.3808490335876331
],
[
2.6855968056343666,
3.1421039638575303,
0.816016763574939
],
[
0.7677741513917994,
0.8982830927465612,
1.9456813040668988
],
[
2.1407078794832324,
0.11181367140446163,
-0.5648322704792655
],
[
3.676256182266831,
1.9083798568975845,
3.3265303376545323
]
] |
[
[
4.09027858323698,
0,
-1.6140413966456517
],
[
-0.6369076262108138,
4.040387056604092,
-1.6140413957125093
],
[
0,
0,
5.989780859999999
]
] |
[
3,
3,
69,
69,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.350737
| 4.3153
| 0
| 141
| 141
|
[
"Li",
"O",
"Tm"
] |
mp-27902
|
mp-27902
|
BiSe
|
# generated using pymatgen
data_BiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25832197
_cell_length_b 4.25832197
_cell_length_c 24.15937800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999960
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSe
_chemical_formula_sum 'Bi6 Se6'
_cell_volume 379.39654669
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.66666700 0.33333300 0.46291700 1
Bi Bi1 1 0.33333300 0.66666700 0.53708300 1
Bi Bi2 1 0.66666700 0.33333300 0.71399200 1
Bi Bi3 1 0.33333300 0.66666700 0.28600800 1
Bi Bi4 1 0.00000000 0.00000000 0.87149200 1
Bi Bi5 1 0.00000000 0.00000000 0.12850800 1
Se Se6 1 0.00000000 0.00000000 0.64928700 1
Se Se7 1 0.00000000 0.00000000 0.35071300 1
Se Se8 1 0.66666700 0.33333300 0.20830400 1
Se Se9 1 0.33333300 0.66666700 0.79169600 1
Se Se10 1 0.66666700 0.33333300 0.93432700 1
Se Se11 1 0.33333300 0.66666700 0.06567300 1
|
# generated using pymatgen
data_BiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25832197
_cell_length_b 4.25832197
_cell_length_c 24.15937800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSe
_chemical_formula_sum 'Bi6 Se6'
_cell_volume 379.39654437
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.66666667 0.33333333 0.46291700 1.0
Bi Bi1 1 0.33333333 0.66666667 0.53708300 1.0
Bi Bi2 1 0.66666667 0.33333333 0.71399200 1.0
Bi Bi3 1 0.33333333 0.66666667 0.28600800 1.0
Bi Bi4 1 0.00000000 0.00000000 0.87149200 1.0
Bi Bi5 1 0.00000000 0.00000000 0.12850800 1.0
Se Se6 1 0.00000000 0.00000000 0.64928700 1.0
Se Se7 1 0.00000000 0.00000000 0.35071300 1.0
Se Se8 1 0.66666667 0.33333333 0.20830400 1.0
Se Se9 1 0.33333333 0.66666667 0.79169600 1.0
Se Se10 1 0.66666667 0.33333333 0.93432700 1.0
Se Se11 1 0.33333333 0.66666667 0.06567300 1.0
|
[
[
-9.717531222566063e-16,
2.458543330720815,
12.975591214374
],
[
2.129160997872903,
1.229271665360407,
11.183786785626001
],
[
-9.717531222566063e-16,
2.458543330720815,
6.909775383024002
],
[
2.129160997872903,
1.229271665360407,
17.249602616976
],
[
0,
0,
3.1046733480239963
],
[
0,
0,
21.054704651976
],
[
0,
0,
8.473007936514001
],
[
0,
0,
15.686370063485999
],
[
-9.717531222566063e-16,
2.458543330720815,
19.126882925088
],
[
2.129160997872903,
1.229271665360407,
5.032495074911999
],
[
-9.717531222566063e-16,
2.458543330720815,
1.5866188313939975
],
[
2.129160997872903,
1.229271665360407,
22.572759168606
]
] |
[
[
4.258321995745805,
0,
1.2062844452803917e-15
],
[
-2.1291609978729036,
3.687814996081222,
2.6074701851496756e-16
],
[
0,
0,
24.159378
]
] |
[
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.551365
| 0
| 0.006486
| 164
| 164
|
[
"Bi",
"Se"
] |
mp-20298
|
mp-20298
|
SmIn
|
# generated using pymatgen
data_SmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83932700
_cell_length_b 3.83932700
_cell_length_c 3.83932700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmIn
_chemical_formula_sum 'Sm1 In1'
_cell_volume 56.59333785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83932700
_cell_length_b 3.83932700
_cell_length_c 3.83932700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmIn
_chemical_formula_sum 'Sm1 In1'
_cell_volume 56.59333785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9196634999999997,
1.9196635,
1.9196635000000002
],
[
0,
0,
0
]
] |
[
[
3.839327,
0,
2.350909760715005e-16
],
[
-2.350909760715005e-16,
3.839327,
2.350909760715005e-16
],
[
0,
0,
3.839327
]
] |
[
62,
49
] |
[
1,
1,
1
] | -0.484285
| 0
| 0
| 221
| 221
|
[
"Sm",
"In"
] |
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