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-11544
|
mp-11544
|
Yb2Pb
|
# generated using pymatgen
data_Yb2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30879600
_cell_length_b 7.34614600
_cell_length_c 9.57219400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Pb
_chemical_formula_sum 'Yb8 Pb4'
_cell_volume 373.30781731
_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
Yb Yb0 1 0.25000000 0.98538300 0.28947600 1
Yb Yb1 1 0.75000000 0.01461700 0.71052400 1
Yb Yb2 1 0.25000000 0.48538300 0.21052400 1
Yb Yb3 1 0.75000000 0.51461700 0.78947600 1
Yb Yb4 1 0.75000000 0.69111700 0.42331000 1
Yb Yb5 1 0.25000000 0.30888300 0.57669000 1
Yb Yb6 1 0.75000000 0.19111700 0.07669000 1
Yb Yb7 1 0.25000000 0.80888300 0.92331000 1
Pb Pb8 1 0.25000000 0.26109400 0.90483700 1
Pb Pb9 1 0.75000000 0.73890600 0.09516300 1
Pb Pb10 1 0.25000000 0.76109400 0.59516300 1
Pb Pb11 1 0.75000000 0.23890600 0.40483700 1
|
# generated using pymatgen
data_Yb2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30879600
_cell_length_b 7.34614600
_cell_length_c 9.57219400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Pb
_chemical_formula_sum 'Yb8 Pb4'
_cell_volume 373.30781731
_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
Yb Yb0 1 0.25000000 0.48538300 0.78947600 1.0
Yb Yb1 1 0.75000000 0.51461700 0.21052400 1.0
Yb Yb2 1 0.25000000 0.98538300 0.71052400 1.0
Yb Yb3 1 0.75000000 0.01461700 0.28947600 1.0
Yb Yb4 1 0.75000000 0.19111700 0.92331000 1.0
Yb Yb5 1 0.25000000 0.80888300 0.07669000 1.0
Yb Yb6 1 0.75000000 0.69111700 0.57669000 1.0
Yb Yb7 1 0.25000000 0.30888300 0.42331000 1.0
Pb Pb8 1 0.25000000 0.76109400 0.40483700 1.0
Pb Pb9 1 0.75000000 0.23890600 0.59516300 1.0
Pb Pb10 1 0.25000000 0.26109400 0.09516300 1.0
Pb Pb11 1 0.75000000 0.73890600 0.90483700 1.0
|
[
[
1.3271989999999996,
7.238767383918,
2.7709204303440007
],
[
3.981597,
0.107378616082,
6.801273569656001
],
[
1.3271989999999998,
3.565694383918,
2.015176569656
],
[
3.9815969999999994,
3.780451616082,
7.557017430344
],
[
3.9815969999999994,
5.077046385082,
4.0520054421400005
],
[
1.3271989999999998,
2.2690996149180003,
5.52018855786
],
[
3.981597,
1.403973385082,
0.7340915578600002
],
[
1.3271989999999996,
5.942172614918,
8.83810244214
],
[
1.3271989999999998,
1.918034643724,
8.661275302378
],
[
3.9815969999999994,
5.428111356275999,
0.9109186976220005
],
[
1.3271989999999996,
5.591107643724,
5.6970156976220006
],
[
3.981597,
1.7550383562760001,
3.8751783023780004
]
] |
[
[
5.308796,
0,
3.250700014363136e-16
],
[
-4.498217092484566e-16,
7.346146,
4.498217092484566e-16
],
[
0,
0,
9.572194
]
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.549149
| 0
| 0
| 62
| 62
|
[
"Pb",
"Yb"
] |
mp-22179
|
mp-22179
|
YTiSi
|
# generated using pymatgen
data_YTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03716600
_cell_length_b 4.03716600
_cell_length_c 7.59513900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTiSi
_chemical_formula_sum 'Y2 Ti2 Si2'
_cell_volume 123.79096274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.34430100 1
Y Y1 1 0.50000000 0.00000000 0.65569900 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.76344000 1
Si Si5 1 0.50000000 0.00000000 0.23656000 1
|
# generated using pymatgen
data_YTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03716600
_cell_length_b 4.03716600
_cell_length_c 7.59513900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTiSi
_chemical_formula_sum 'Y2 Ti2 Si2'
_cell_volume 123.79096274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.34430100 1.0
Y Y1 1 0.50000000 0.00000000 0.65569900 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.76344000 1.0
Si Si5 1 0.50000000 0.00000000 0.23656000 1.0
|
[
[
-1.2360256048816309e-16,
2.018583,
2.6150139528390004
],
[
2.018583,
0,
4.980125047161001
],
[
0,
0,
0
],
[
2.018583,
2.018583,
2.4720512097632617e-16
],
[
-1.2360256048816309e-16,
2.018583,
5.79843291816
],
[
2.018583,
0,
1.79670608184
]
] |
[
[
4.037166,
0,
2.4720512097632617e-16
],
[
-2.4720512097632617e-16,
4.037166,
2.4720512097632617e-16
],
[
0,
0,
7.595139
]
] |
[
39,
39,
22,
22,
14,
14
] |
[
1,
1,
1
] | -0.648747
| 0
| 0
| 129
| 129
|
[
"Y",
"Ti",
"Si"
] |
mp-1070755
|
mp-1070755
|
Y2GaNi2
|
# generated using pymatgen
data_Y2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40881014
_cell_length_b 5.40881014
_cell_length_c 5.40881014
_cell_angle_alpha 135.35713776
_cell_angle_beta 118.64933894
_cell_angle_gamma 78.99186834
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GaNi2
_chemical_formula_sum 'Y2 Ga1 Ni2'
_cell_volume 94.63925468
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.70559400 0.20559400 0.50000000 1
Y Y1 1 0.29440600 0.79440600 0.50000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.28182800 0.50000000 0.78182800 1
Ni Ni4 1 0.71817200 0.50000000 0.21817200 1
|
# generated using pymatgen
data_Y2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10855600
_cell_length_b 5.51885400
_cell_length_c 8.34763000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GaNi2
_chemical_formula_sum 'Y4 Ga2 Ni4'
_cell_volume 189.27850940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.00000000 0.29440600 1.0
Y Y1 1 0.50000000 0.00000000 0.70559400 1.0
Y Y2 1 0.00000000 0.50000000 0.79440600 1.0
Y Y3 1 0.00000000 0.50000000 0.20559400 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.21817200 0.50000000 1.0
Ni Ni7 1 0.00000000 0.78182800 0.50000000 1.0
Ni Ni8 1 0.50000000 0.71817200 0.00000000 1.0
Ni Ni9 1 0.50000000 0.28182800 0.00000000 1.0
|
[
[
1.1217268002537095,
1.3553563455038273,
2.676668911336746
],
[
3.8349449576753405,
3.248341763583038,
6.885821613878119
],
[
0,
0,
0
],
[
2.2261335796761337,
1.2974510306877332,
5.395523444626957
],
[
2.7305381782529157,
3.306247078399132,
4.166967080587907
]
] |
[
[
3.800692533792172,
0,
1.560438614485216
],
[
1.1559792241368774,
4.603698109086865,
2.5932417712817952
],
[
0,
0,
5.408810139447853
]
] |
[
39,
39,
31,
28,
28
] |
[
1,
1,
1
] | -0.55807
| 0
| 0
| 71
| 71
|
[
"Ga",
"Ni",
"Y"
] |
mp-7289
|
mp-7289
|
K2Te3
|
# generated using pymatgen
data_K2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61694600
_cell_length_b 10.41162100
_cell_length_c 16.04268100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Te3
_chemical_formula_sum 'K8 Te12'
_cell_volume 771.16994193
_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 0.72408700 0.97191900 0.37655600 1
K K1 1 0.22408700 0.02808100 0.12344400 1
K K2 1 0.27591300 0.47191900 0.62344400 1
K K3 1 0.77591300 0.52808100 0.87655600 1
K K4 1 0.27591300 0.02808100 0.62344400 1
K K5 1 0.77591300 0.97191900 0.87655600 1
K K6 1 0.72408700 0.52808100 0.37655600 1
K K7 1 0.22408700 0.47191900 0.12344400 1
Te Te8 1 0.19603000 0.75000000 0.48276000 1
Te Te9 1 0.69603000 0.25000000 0.01724000 1
Te Te10 1 0.80397000 0.25000000 0.51724000 1
Te Te11 1 0.30397000 0.75000000 0.98276000 1
Te Te12 1 0.29482400 0.75000000 0.26146000 1
Te Te13 1 0.79482400 0.25000000 0.23854000 1
Te Te14 1 0.70517600 0.25000000 0.73854000 1
Te Te15 1 0.20517600 0.75000000 0.76146000 1
Te Te16 1 0.69658400 0.75000000 0.12319000 1
Te Te17 1 0.19658400 0.25000000 0.37681000 1
Te Te18 1 0.30341600 0.25000000 0.87681000 1
Te Te19 1 0.80341600 0.75000000 0.62319000 1
|
# generated using pymatgen
data_K2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61694600
_cell_length_b 10.41162100
_cell_length_c 16.04268100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Te3
_chemical_formula_sum 'K8 Te12'
_cell_volume 771.16994193
_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 0.72408700 0.97191900 0.62344400 1.0
K K1 1 0.22408700 0.02808100 0.87655600 1.0
K K2 1 0.27591300 0.47191900 0.37655600 1.0
K K3 1 0.77591300 0.52808100 0.12344400 1.0
K K4 1 0.27591300 0.02808100 0.37655600 1.0
K K5 1 0.77591300 0.97191900 0.12344400 1.0
K K6 1 0.72408700 0.52808100 0.62344400 1.0
K K7 1 0.22408700 0.47191900 0.87655600 1.0
Te Te8 1 0.19603000 0.75000000 0.51724000 1.0
Te Te9 1 0.69603000 0.25000000 0.98276000 1.0
Te Te10 1 0.80397000 0.25000000 0.48276000 1.0
Te Te11 1 0.30397000 0.75000000 0.01724000 1.0
Te Te12 1 0.29482400 0.75000000 0.73854000 1.0
Te Te13 1 0.79482400 0.25000000 0.76146000 1.0
Te Te14 1 0.70517600 0.25000000 0.26146000 1.0
Te Te15 1 0.20517600 0.75000000 0.23854000 1.0
Te Te16 1 0.69658400 0.75000000 0.87681000 1.0
Te Te17 1 0.19658400 0.25000000 0.62319000 1.0
Te Te18 1 0.30341600 0.25000000 0.12319000 1.0
Te Te19 1 0.80341600 0.75000000 0.37681000 1.0
|
[
[
3.343070578302,
10.119252270699,
6.040967786636002
],
[
1.034597578302,
0.292368729301,
1.9803727133640003
],
[
1.273875421698,
4.9134417706989995,
10.001713213364
],
[
3.5823484216979997,
5.498179229301001,
14.062308286636002
],
[
1.2738754216980002,
0.292368729301,
10.001713213364
],
[
3.5823484216979997,
10.119252270699,
14.062308286636002
],
[
3.343070578302,
5.498179229301001,
6.040967786636001
],
[
1.0345975783019998,
4.9134417706989995,
1.9803727133640006
],
[
0.9050599243799997,
7.80871575,
7.744764679560002
],
[
3.2135329243800004,
2.60290525,
0.27657582044000034
],
[
3.7118860756200003,
2.60290525,
8.297916320440002
],
[
1.4034130756199998,
7.80871575,
15.766105179560002
],
[
1.3611864875039996,
7.80871575,
4.194519374260001
],
[
3.669659487504,
2.60290525,
3.826821125740001
],
[
3.2557595124960006,
2.60290525,
11.848161625740001
],
[
0.9472865124959996,
7.80871575,
12.215859874260003
],
[
3.2160907124639997,
7.80871575,
1.9762978723900009
],
[
0.907617712464,
2.60290525,
6.045042627610001
],
[
1.400855287536,
2.60290525,
14.06638312761
],
[
3.709328287536,
7.80871575,
9.997638372390002
]
] |
[
[
4.616946,
0,
2.827064070368088e-16
],
[
-6.375279165792683e-16,
10.411621,
6.375279165792683e-16
],
[
0,
0,
16.042681
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.956301
| 0.6825
| 0
| 62
| 62
|
[
"K",
"Te"
] |
mp-574379
|
mp-574379
|
CsHg2
|
# generated using pymatgen
data_CsHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15942473
_cell_length_b 7.15942473
_cell_length_c 7.15942473
_cell_angle_alpha 132.32732555
_cell_angle_beta 102.15901014
_cell_angle_gamma 96.66184485
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHg2
_chemical_formula_sum 'Cs2 Hg4'
_cell_volume 247.76845248
_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 0.31001600 0.06001600 0.25000000 1
Cs Cs1 1 0.68998400 0.93998400 0.75000000 1
Hg Hg2 1 0.90609000 0.33410800 0.57198200 1
Hg Hg3 1 0.09391000 0.66589200 0.42801800 1
Hg Hg4 1 0.26212500 0.33410800 0.92801800 1
Hg Hg5 1 0.73787500 0.66589200 0.07198200 1
|
# generated using pymatgen
data_CsHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78661200
_cell_length_b 8.99569400
_cell_length_c 9.51956201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHg2
_chemical_formula_sum 'Cs4 Hg8'
_cell_volume 495.53690577
_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 0.50000000 0.75000000 0.56001600 1.0
Cs Cs1 1 0.50000000 0.25000000 0.43998400 1.0
Cs Cs2 1 0.00000000 0.25000000 0.06001600 1.0
Cs Cs3 1 0.00000000 0.75000000 0.93998400 1.0
Hg Hg4 1 0.50000000 0.07198200 0.83410800 1.0
Hg Hg5 1 0.50000000 0.92801800 0.16589200 1.0
Hg Hg6 1 0.00000000 0.92801800 0.33410800 1.0
Hg Hg7 1 0.00000000 0.07198200 0.66589200 1.0
Hg Hg8 1 0.00000000 0.57198200 0.33410800 1.0
Hg Hg9 1 0.00000000 0.42801800 0.66589200 1.0
Hg Hg10 1 0.50000000 0.42801800 0.83410800 1.0
Hg Hg11 1 0.50000000 0.57198200 0.16589200 1.0
|
[
[
0.7920333879256761,
1.24216754738763,
5.366724742825195
],
[
6.997877888974407,
5.296106977770435,
5.639174731122555
],
[
2.362387243232566,
1.5552855143974496,
1.8123627921313126
],
[
5.427524033667518,
4.982989010760616,
9.193536681816438
],
[
3.2513599478508106,
3.883146623236627,
6.959666504157386
],
[
4.538551329049272,
2.6551279019214395,
4.0462329697903625
]
] |
[
[
5.293034563161002,
0,
2.3385173912794444
],
[
2.4968767137390824,
6.538274525158066,
1.5079573517152804
],
[
0,
0,
7.159424730953024
]
] |
[
55,
55,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.256541
| 0
| 0
| 74
| 74
|
[
"Cs",
"Hg"
] |
mp-1223641
|
mp-1223641
|
K2MgCuF6
|
# generated using pymatgen
data_K2MgCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76078700
_cell_length_b 5.76078700
_cell_length_c 4.07131500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgCuF6
_chemical_formula_sum 'K2 Mg1 Cu1 F6'
_cell_volume 135.11337458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.50000000 1
K K1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.25245600 0.25245600 0.00000000 1
F F5 1 0.74754400 0.74754400 0.00000000 1
F F6 1 0.74754400 0.25245600 0.00000000 1
F F7 1 0.25245600 0.74754400 0.00000000 1
F F8 1 0.00000000 0.00000000 0.50000000 1
F F9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_K2MgCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76078700
_cell_length_b 5.76078700
_cell_length_c 4.07131500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MgCuF6
_chemical_formula_sum 'K2 Mg1 Cu1 F6'
_cell_volume 135.11337458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
K K1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.25245600 0.25245600 0.00000000 1.0
F F5 1 0.74754400 0.74754400 0.00000000 1.0
F F6 1 0.25245600 0.74754400 0.00000000 1.0
F F7 1 0.74754400 0.25245600 0.00000000 1.0
F F8 1 0.00000000 0.00000000 0.50000000 1.0
F F9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.0356574999999997,
5.760787,
2.8803935000000003
],
[
2.0356575,
2.8803935,
3.010213060797573e-16
],
[
4.071315,
2.8803935,
2.8803935000000003
],
[
0,
0,
0
],
[
-8.905296232691874e-17,
1.454345242872,
1.454345242872
],
[
4.071315,
4.306441757128,
4.306441757128
],
[
4.071315,
4.306441757128,
1.4543452428720005
],
[
4.071315,
1.454345242872,
4.306441757128
],
[
2.0356575,
0,
1.2464807207676517e-16
],
[
2.0356575,
2.8803935,
2.8803935000000003
]
] |
[
[
4.071315,
0,
2.4929614415353034e-16
],
[
-3.5274646800598417e-16,
5.760787,
3.5274646800598417e-16
],
[
0,
0,
5.760787
]
] |
[
19,
19,
12,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.932797
| 0
| 0.021066
| 123
| 123
|
[
"Cu",
"F",
"K",
"Mg"
] |
mp-30493
|
mp-30493
|
ZnCdPt2
|
# generated using pymatgen
data_ZnCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95412800
_cell_length_b 2.95412800
_cell_length_c 7.38740800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdPt2
_chemical_formula_sum 'Zn1 Cd1 Pt2'
_cell_volume 64.46896580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.22470500 1
Pt Pt3 1 0.50000000 0.50000000 0.77529500 1
|
# generated using pymatgen
data_ZnCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95412800
_cell_length_b 2.95412800
_cell_length_c 7.38740800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCdPt2
_chemical_formula_sum 'Zn1 Cd1 Pt2'
_cell_volume 64.46896580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.22470500 1.0
Pt Pt3 1 0.50000000 0.50000000 0.77529500 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.693704
],
[
1.477064,
1.477064,
1.65998751464
],
[
1.477064,
1.477064,
5.72742048536
]
] |
[
[
2.954128,
0,
1.808881699735786e-16
],
[
-1.808881699735786e-16,
2.954128,
1.808881699735786e-16
],
[
0,
0,
7.387408
]
] |
[
30,
48,
78,
78
] |
[
1,
1,
1
] | -0.444146
| 0
| 0
| 123
| 123
|
[
"Zn",
"Cd",
"Pt"
] |
mp-1223075
|
mp-1223075
|
La3UAl8
|
# generated using pymatgen
data_La3UAl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89323244
_cell_length_b 9.89323244
_cell_length_c 9.89323296
_cell_angle_alpha 33.39732329
_cell_angle_beta 33.39732329
_cell_angle_gamma 33.39732245
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3UAl8
_chemical_formula_sum 'La3 U1 Al8'
_cell_volume 261.25600890
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62487800 0.62487800 0.62487800 1
La La1 1 0.00191500 0.00191500 0.00191500 1
La La2 1 0.49841500 0.49841500 0.49841500 1
U U3 1 0.12516200 0.12516200 0.12516200 1
Al Al4 1 0.56394700 0.56394700 0.06355300 1
Al Al5 1 0.06305400 0.06305400 0.55775500 1
Al Al6 1 0.56394700 0.06355300 0.56394700 1
Al Al7 1 0.06305400 0.55775500 0.06305400 1
Al Al8 1 0.81212200 0.81212200 0.81212200 1
Al Al9 1 0.31219700 0.31219700 0.31219700 1
Al Al10 1 0.06355300 0.56394700 0.56394700 1
Al Al11 1 0.55775500 0.06305400 0.06305400 1
|
# generated using pymatgen
data_La3UAl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68540615
_cell_length_b 5.68540615
_cell_length_c 27.99844519
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3UAl8
_chemical_formula_sum 'La9 U3 Al24'
_cell_volume 783.76801393
_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
La La0 1 0.33333333 0.66666667 0.04178867 1.0
La La1 1 0.66666667 0.33333333 0.33141833 1.0
La La2 1 0.33333333 0.66666667 0.16825167 1.0
La La3 1 0.00000000 0.00000000 0.37512200 1.0
La La4 1 0.33333333 0.66666667 0.66475167 1.0
La La5 1 0.00000000 0.00000000 0.50158500 1.0
La La6 1 0.66666667 0.33333333 0.70845533 1.0
La La7 1 0.00000000 0.00000000 0.99808500 1.0
La La8 1 0.66666667 0.33333333 0.83491833 1.0
U U9 1 0.66666667 0.33333333 0.20817133 1.0
U U10 1 0.33333333 0.66666667 0.54150467 1.0
U U11 1 0.00000000 0.00000000 0.87483800 1.0
Al Al12 1 0.66692933 0.83346467 0.26951767 1.0
Al Al13 1 0.33686600 0.16843300 0.10537900 1.0
Al Al14 1 0.16653533 0.83346467 0.26951767 1.0
Al Al15 1 0.83156700 0.16843300 0.10537900 1.0
Al Al16 1 0.00000000 0.00000000 0.18787800 1.0
Al Al17 1 0.66666667 0.33333333 0.02113633 1.0
Al Al18 1 0.16653533 0.33307067 0.26951767 1.0
Al Al19 1 0.83156700 0.66313400 0.10537900 1.0
Al Al20 1 0.33359600 0.16679800 0.60285100 1.0
Al Al21 1 0.00353267 0.50176633 0.43871233 1.0
Al Al22 1 0.83320200 0.16679800 0.60285100 1.0
Al Al23 1 0.49823367 0.50176633 0.43871233 1.0
Al Al24 1 0.66666667 0.33333333 0.52121133 1.0
Al Al25 1 0.33333333 0.66666667 0.35446967 1.0
Al Al26 1 0.83320200 0.66640400 0.60285100 1.0
Al Al27 1 0.49823367 0.99646733 0.43871233 1.0
Al Al28 1 0.00026267 0.50013133 0.93618433 1.0
Al Al29 1 0.67019933 0.83509967 0.77204567 1.0
Al Al30 1 0.49986867 0.50013133 0.93618433 1.0
Al Al31 1 0.16490033 0.83509967 0.77204567 1.0
Al Al32 1 0.33333333 0.66666667 0.85454467 1.0
Al Al33 1 0.00000000 0.00000000 0.68780300 1.0
Al Al34 1 0.49986867 0.99973733 0.93618433 1.0
Al Al35 1 0.16490033 0.32980067 0.77204567 1.0
|
[
[
4.951180947258807,
3.030216909713885,
3.281919662865352
],
[
0.015173380266228954,
0.00928639731611945,
9.842653157090613
],
[
3.94915943884726,
2.416960688414452,
6.622114762254385
],
[
0.9917131179539155,
0.6069472902768369,
6.587400431673693
],
[
4.4683980579629345,
2.7347445990776063,
9.841769831780548
],
[
0.4996043442855355,
0.3057673610290318,
3.333631378035416
],
[
1.743428445447575,
2.7347445990776063,
9.024308889179657
],
[
3.1935718824274018,
0.3057673610290317,
4.14179203896581
],
[
6.434796829540674,
3.938218047603949,
8.229583632805022
],
[
2.4736730020761777,
1.5139349257966286,
1.6473516394243597
],
[
3.228527751449902,
0.3081871585542241,
9.024308889179657
],
[
1.7253686030542335,
2.7047177728732135,
4.141792038965809
]
] |
[
[
5.44564805436388,
0,
1.6336345811518356
],
[
2.477788115990665,
4.8492936376602875,
1.6336345811518356
],
[
0,
0,
9.89323296
]
] |
[
57,
57,
57,
92,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.359234
| 0
| 0.066307
| 160
| 160
|
[
"Al",
"La",
"U"
] |
mp-1103621
|
mp-1103621
|
TaTl(PO4)2
|
# generated using pymatgen
data_TaTl(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24939126
_cell_length_b 5.24935271
_cell_length_c 8.20920510
_cell_angle_alpha 89.99999830
_cell_angle_beta 89.99099536
_cell_angle_gamma 119.99976030
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTl(PO4)2
_chemical_formula_sum 'Ta1 Tl1 P2 O8'
_cell_volume 195.90588289
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.99994800 0.00000000 1
Tl Tl1 1 0.00000000 0.00045800 0.50000000 1
P P2 1 0.66678800 0.33335900 0.78312500 1
P P3 1 0.33321200 0.66657100 0.21687500 1
O O4 1 0.17576400 0.82560100 0.14175400 1
O O5 1 0.17406000 0.35013300 0.14171100 1
O O6 1 0.64949700 0.82383200 0.14146700 1
O O7 1 0.82423600 0.64983700 0.85824600 1
O O8 1 0.35050300 0.17433400 0.85853300 1
O O9 1 0.82594000 0.17607300 0.85828900 1
O O10 1 0.66657100 0.33321300 0.60141900 1
O O11 1 0.33342900 0.66664200 0.39858100 1
|
# generated using pymatgen
data_TaTl(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24937198
_cell_length_b 5.24937198
_cell_length_c 8.20920510
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTl(PO4)2
_chemical_formula_sum 'Ta1 Tl1 P2 O8'
_cell_volume 195.90541313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.50000000 1.0
P P2 1 0.66666667 0.33333333 0.78312500 1.0
P P3 1 0.33333333 0.66666667 0.21687500 1.0
O O4 1 0.17505550 0.82494450 0.14175400 1.0
O O5 1 0.17505550 0.35011100 0.14175400 1.0
O O6 1 0.64988900 0.82494450 0.14175400 1.0
O O7 1 0.82494450 0.64988900 0.85824600 1.0
O O8 1 0.35011100 0.17505550 0.85824600 1.0
O O9 1 0.82494450 0.17505550 0.85824600 1.0
O O10 1 0.66666667 0.33333333 0.60141900 1.0
O O11 1 0.33333333 0.66666667 0.39858100 1.0
|
[
[
-2.624520502331311,
4.545847587429063,
8.209204944256669
],
[
-0.0012020928988984833,
0.002082106464578669,
4.104602549928666
],
[
-0.0002928110316563939,
3.03017106434078,
1.780646203232461
],
[
2.625277857775503,
1.5154780107543242,
6.429383894342863
],
[
2.6211377692087456,
2.9542135777781846,
7.0461974601067086
],
[
3.873550722970948,
0.8004426452789521,
7.046551935776671
],
[
1.3823576969192197,
0.7925415513151145,
7.048162673676639
],
[
-1.2442654820438488,
3.753251483106143,
1.1638325634035687
],
[
1.2471898785493394,
3.7452049144548245,
1.1618674241694333
],
[
-0.005270037100362243,
1.5917340234985222,
1.1634782355778461
],
[
0.0005925899602839622,
3.03061051912588,
3.2723082041762734
],
[
2.624457198322513,
1.514926419230957,
4.937721893402893
]
] |
[
[
5.249390939053502,
0,
0.0008251533118544637
],
[
-2.6246569844945054,
4.546083983796221,
-1.557514300877533e-7
],
[
0,
0,
8.2092051
]
] |
[
73,
81,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.759896
| 3.139
| 0
| 164
| 164
|
[
"O",
"P",
"Ta",
"Tl"
] |
mp-27801
|
mp-27801
|
TlAgI2
|
# generated using pymatgen
data_TlAgI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19058260
_cell_length_b 7.19058260
_cell_length_c 7.19058260
_cell_angle_alpha 107.37996110
_cell_angle_beta 107.37996110
_cell_angle_gamma 113.73993750
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgI2
_chemical_formula_sum 'Tl2 Ag2 I4'
_cell_volume 284.99972572
_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
Tl Tl0 1 0.25000000 0.25000000 0.00000000 1
Tl Tl1 1 0.75000000 0.75000000 0.00000000 1
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
I I4 1 0.32259900 0.82259900 0.14519800 1
I I5 1 0.82259900 0.67740100 0.50000000 1
I I6 1 0.67740100 0.17740100 0.85480200 1
I I7 1 0.17740100 0.32259900 0.50000000 1
|
# generated using pymatgen
data_TlAgI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51586600
_cell_length_b 8.51586600
_cell_length_c 7.85989600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgI2
_chemical_formula_sum 'Tl4 Ag4 I8'
_cell_volume 569.99945110
_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
Tl Tl0 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.25000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.75000000 1.0
Ag Ag4 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.75000000 1.0
I I8 1 0.32259900 0.82259900 0.50000000 1.0
I I9 1 0.17740100 0.32259900 0.50000000 1.0
I I10 1 0.17740100 0.67740100 0.00000000 1.0
I I11 1 0.32259900 0.17740100 0.00000000 1.0
I I12 1 0.82259900 0.32259900 0.00000000 1.0
I I13 1 0.67740100 0.82259900 0.00000000 1.0
I I14 1 0.67740100 0.17740100 0.50000000 1.0
I I15 1 0.82259900 0.67740100 0.50000000 1.0
|
[
[
2.36752695682004,
4.331838015455306,
3.968766204750931
],
[
0.7891756522733466,
1.4439460051517694,
6.116643801583644
],
[
-1.063620808736969,
4.331838015455306,
1.447413703165254
],
[
4.220323417830355,
1.4439460051517687,
1.4474137031693202
],
[
1.6003088230109166,
4.751154159567359,
0.3734749047503399
],
[
-1.2927942614545391,
3.912521871343254,
4.31051432211537
],
[
1.5563937860824686,
1.0246298610397153,
2.5213525015842344
],
[
4.449496870547926,
1.8632621492638215,
-1.4156869157807963
]
] |
[
[
6.862295531114016,
0,
-2.147877596828647
],
[
-3.7055929220206307,
5.775784020607075,
-2.1478775968367794
],
[
0,
0,
7.190582600000001
]
] |
[
81,
81,
47,
47,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.638947
| 1.8257
| 0.031584
| 140
| 140
|
[
"Ag",
"I",
"Tl"
] |
mp-9158
|
mp-9158
|
LiCuO2
|
# generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23430120
_cell_length_b 3.23430120
_cell_length_c 5.56850708
_cell_angle_alpha 64.00619060
_cell_angle_beta 64.00619060
_cell_angle_gamma 50.02944835
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li1 Cu1 O2'
_cell_volume 39.07342387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.41603500 0.41603500 0.25349900 1
O O3 1 0.58396500 0.58396500 0.74650100 1
|
# generated using pymatgen
data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86184200
_cell_length_b 2.73525600
_cell_length_c 5.56850708
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.92339830
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li2 Cu2 O4'
_cell_volume 78.14684774
_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 0.50000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.41603500 0.00000000 0.74650100 1.0
O O5 1 0.58396500 0.00000000 0.25349900 1.0
O O6 1 0.91603500 0.50000000 0.74650100 1.0
O O7 1 0.08396500 0.50000000 0.25349900 1.0
|
[
[
0.6391723621463867,
1.463719809546699,
2.7871740679043566
],
[
0,
0,
0
],
[
2.2646986446457698,
2.676941538327195,
2.055015357135048
],
[
1.6474163154829422,
0.25049808076620367,
4.257492469956073
]
] |
[
[
2.6337702358359385,
0,
0.7381596912824087
],
[
1.2783447242927735,
2.927439619093398,
0.5065928293576315
],
[
0,
0,
5.067755306451081
]
] |
[
3,
29,
8,
8
] |
[
1,
1,
1
] | -1.450581
| 0.3752
| 0
| 12
| 12
|
[
"Li",
"Cu",
"O"
] |
mp-1188570
|
mp-1188570
|
UTcC2
|
# generated using pymatgen
data_UTcC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18878000
_cell_length_b 5.59676100
_cell_length_c 11.00098500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTcC2
_chemical_formula_sum 'U4 Tc4 C8'
_cell_volume 196.33281409
_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
U U0 1 0.25000000 0.08288700 0.85777400 1
U U1 1 0.25000000 0.58288700 0.64222600 1
U U2 1 0.75000000 0.91711300 0.14222600 1
U U3 1 0.75000000 0.41711300 0.35777400 1
Tc Tc4 1 0.25000000 0.41777000 0.10211500 1
Tc Tc5 1 0.25000000 0.91777000 0.39788500 1
Tc Tc6 1 0.75000000 0.58223000 0.89788500 1
Tc Tc7 1 0.75000000 0.08223000 0.60211500 1
C C8 1 0.25000000 0.15849600 0.24366000 1
C C9 1 0.25000000 0.65849600 0.25634000 1
C C10 1 0.75000000 0.84150400 0.75634000 1
C C11 1 0.75000000 0.34150400 0.74366000 1
C C12 1 0.25000000 0.74342600 0.99336700 1
C C13 1 0.25000000 0.24342600 0.50663300 1
C C14 1 0.75000000 0.25657400 0.00663300 1
C C15 1 0.75000000 0.75657400 0.49336700 1
|
# generated using pymatgen
data_UTcC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18878000
_cell_length_b 5.59676100
_cell_length_c 11.00098500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UTcC2
_chemical_formula_sum 'U4 Tc4 C8'
_cell_volume 196.33281409
_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
U U0 1 0.25000000 0.58288700 0.35777400 1.0
U U1 1 0.25000000 0.08288700 0.14222600 1.0
U U2 1 0.75000000 0.41711300 0.64222600 1.0
U U3 1 0.75000000 0.91711300 0.85777400 1.0
Tc Tc4 1 0.25000000 0.91777000 0.60211500 1.0
Tc Tc5 1 0.25000000 0.41777000 0.89788500 1.0
Tc Tc6 1 0.75000000 0.08223000 0.39788500 1.0
Tc Tc7 1 0.75000000 0.58223000 0.10211500 1.0
C C8 1 0.25000000 0.65849600 0.74366000 1.0
C C9 1 0.25000000 0.15849600 0.75634000 1.0
C C10 1 0.75000000 0.34150400 0.25634000 1.0
C C11 1 0.75000000 0.84150400 0.24366000 1.0
C C12 1 0.25000000 0.24342600 0.49336700 1.0
C C13 1 0.25000000 0.74342600 0.00663300 1.0
C C14 1 0.75000000 0.75657400 0.50663300 1.0
C C15 1 0.75000000 0.25657400 0.99336700 1.0
|
[
[
0.797195,
0.463898729007,
9.43635890739
],
[
0.7971949999999998,
3.262279229007,
7.06511859261
],
[
2.3915849999999996,
5.132862270993,
1.5646260926100004
],
[
2.391585,
2.334481770993,
3.9358664073900003
],
[
0.7971949999999999,
2.33815884297,
1.1233655832750002
],
[
0.7971949999999997,
5.13653934297,
4.377126916725
],
[
2.391585,
3.25860215703,
9.877619416725
],
[
2.391585,
0.46022165702999995,
6.623858083275
],
[
0.797195,
0.887064231456,
2.6805000051
],
[
0.7971949999999998,
3.6854447314559997,
2.8199924949000006
],
[
2.3915849999999996,
4.709696768544,
8.320484994900001
],
[
2.391585,
1.9113162685439997,
8.1809925051
],
[
0.7971949999999998,
4.160777643186,
10.928015466495001
],
[
0.7971949999999999,
1.362397143186,
5.573462033505
],
[
2.391585,
1.4359833568140001,
0.07296953350500024
],
[
2.3915849999999996,
4.234363856813999,
5.427522966495
]
] |
[
[
3.18878,
0,
1.9525646100925485e-16
],
[
-3.42702772212137e-16,
5.596761,
3.42702772212137e-16
],
[
0,
0,
11.000985
]
] |
[
92,
92,
92,
92,
43,
43,
43,
43,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.179263
| 0
| 0
| 62
| 62
|
[
"C",
"Tc",
"U"
] |
mp-20559
|
mp-20559
|
Ga3Co
|
# generated using pymatgen
data_Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27048100
_cell_length_b 6.27048100
_cell_length_c 6.46649100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Co
_chemical_formula_sum 'Ga12 Co4'
_cell_volume 254.25551972
_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
Ga Ga0 1 0.50000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.00000000 0.50000000 1
Ga Ga2 1 0.00000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1
Ga Ga4 1 0.65128100 0.34871900 0.74499500 1
Ga Ga5 1 0.84871900 0.84871900 0.75500500 1
Ga Ga6 1 0.15128100 0.15128100 0.75500500 1
Ga Ga7 1 0.34871900 0.65128100 0.74499500 1
Ga Ga8 1 0.34871900 0.65128100 0.25500500 1
Ga Ga9 1 0.65128100 0.34871900 0.25500500 1
Ga Ga10 1 0.84871900 0.84871900 0.24499500 1
Ga Ga11 1 0.15128100 0.15128100 0.24499500 1
Co Co12 1 0.84514300 0.15485700 0.00000000 1
Co Co13 1 0.65485700 0.65485700 0.50000000 1
Co Co14 1 0.34514300 0.34514300 0.50000000 1
Co Co15 1 0.15485700 0.84514300 0.00000000 1
|
# generated using pymatgen
data_Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27048100
_cell_length_b 6.27048100
_cell_length_c 6.46649100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Co
_chemical_formula_sum 'Ga12 Co4'
_cell_volume 254.25551972
_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
Ga Ga0 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.65128100 0.34871900 0.74499500 1.0
Ga Ga5 1 0.84871900 0.84871900 0.75500500 1.0
Ga Ga6 1 0.15128100 0.15128100 0.75500500 1.0
Ga Ga7 1 0.34871900 0.65128100 0.74499500 1.0
Ga Ga8 1 0.34871900 0.65128100 0.25500500 1.0
Ga Ga9 1 0.65128100 0.34871900 0.25500500 1.0
Ga Ga10 1 0.84871900 0.84871900 0.24499500 1.0
Ga Ga11 1 0.15128100 0.15128100 0.24499500 1.0
Co Co12 1 0.84514300 0.15485700 0.00000000 1.0
Co Co13 1 0.65485700 0.65485700 0.50000000 1.0
Co Co14 1 0.34514300 0.34514300 0.50000000 1.0
Co Co15 1 0.15485700 0.84514300 0.00000000 1.0
|
[
[
3.1352405,
0,
1.9197811214410736e-16
],
[
3.1352405,
0,
3.2332455
],
[
-1.9197811214410736e-16,
3.1352405,
1.9197811214410736e-16
],
[
-1.9197811214410736e-16,
3.1352405,
3.2332455
],
[
4.083845136161,
2.186635863839,
4.817503462545001
],
[
5.321876363839,
5.321876363839,
4.882233037455001
],
[
0.9486046361609999,
0.948604636161,
4.882233037455
],
[
2.1866358638389998,
4.083845136161,
4.817503462545001
],
[
2.1866358638389998,
4.083845136161,
1.6489875374550005
],
[
4.083845136161,
2.186635863839,
1.6489875374550005
],
[
5.321876363839,
5.321876363839,
1.5842579625450006
],
[
0.9486046361609999,
0.948604636161,
1.5842579625450002
],
[
5.299453123783,
0.971027876217,
3.839562242882147e-16
],
[
4.106268376217001,
4.106268376217001,
3.2332455000000007
],
[
2.164212623783,
2.164212623783,
3.2332455000000007
],
[
0.9710278762169997,
5.299453123783,
3.839562242882147e-16
]
] |
[
[
6.270481,
0,
3.839562242882147e-16
],
[
-3.839562242882147e-16,
6.270481,
3.839562242882147e-16
],
[
0,
0,
6.466491
]
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.268388
| 0
| 0
| 136
| 136
|
[
"Co",
"Ga"
] |
mp-754981
|
mp-754981
|
V6O7F5
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75405242
_cell_length_b 4.75405242
_cell_length_c 9.14497500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 94.28702461
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V6 O7 F5'
_cell_volume 206.10742330
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98974400 0.01025600 0.65926300 1
V V1 1 0.98974400 0.01025600 0.34073700 1
V V2 1 0.99940200 0.00059800 0.00000000 1
V V3 1 0.53101100 0.46898900 0.50000000 1
V V4 1 0.49681100 0.50318900 0.83220600 1
V V5 1 0.49681100 0.50318900 0.16779400 1
O O6 1 0.80168200 0.19831800 0.50000000 1
O O7 1 0.30602000 0.29967700 0.66088300 1
O O8 1 0.30602000 0.29967700 0.33911700 1
O O9 1 0.29724800 0.30233000 0.00000000 1
O O10 1 0.70032300 0.69398000 0.66088300 1
O O11 1 0.70032300 0.69398000 0.33911700 1
O O12 1 0.69767000 0.70275200 0.00000000 1
F F13 1 0.80098500 0.19901500 0.16660100 1
F F14 1 0.80098500 0.19901500 0.83339900 1
F F15 1 0.19824100 0.80175900 0.50000000 1
F F16 1 0.19348900 0.80651100 0.83068700 1
F F17 1 0.19348900 0.80651100 0.16931300 1
|
# generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46707400
_cell_length_b 6.97000800
_cell_length_c 9.14497500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6O7F5
_chemical_formula_sum 'V12 O14 F10'
_cell_volume 412.21484663
_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 0.48974400 0.34073700 1.0
V V1 1 0.50000000 0.48974400 0.65926300 1.0
V V2 1 0.50000000 0.49940200 0.00000000 1.0
V V3 1 0.50000000 0.03101100 0.50000000 1.0
V V4 1 0.50000000 0.99681100 0.16779400 1.0
V V5 1 0.50000000 0.99681100 0.83220600 1.0
V V6 1 0.00000000 0.98974400 0.34073700 1.0
V V7 1 0.00000000 0.98974400 0.65926300 1.0
V V8 1 0.00000000 0.99940200 0.00000000 1.0
V V9 1 0.00000000 0.53101100 0.50000000 1.0
V V10 1 0.00000000 0.49681100 0.16779400 1.0
V V11 1 0.00000000 0.49681100 0.83220600 1.0
O O12 1 0.50000000 0.30168200 0.50000000 1.0
O O13 1 0.30284850 0.00317150 0.33911700 1.0
O O14 1 0.30284850 0.00317150 0.66088300 1.0
O O15 1 0.29978900 0.99745900 0.00000000 1.0
O O16 1 0.69715150 0.00317150 0.33911700 1.0
O O17 1 0.69715150 0.00317150 0.66088300 1.0
O O18 1 0.70021100 0.99745900 0.00000000 1.0
O O19 1 0.00000000 0.80168200 0.50000000 1.0
O O20 1 0.80284850 0.50317150 0.33911700 1.0
O O21 1 0.80284850 0.50317150 0.66088300 1.0
O O22 1 0.79978900 0.49745900 0.00000000 1.0
O O23 1 0.19715150 0.50317150 0.33911700 1.0
O O24 1 0.19715150 0.50317150 0.66088300 1.0
O O25 1 0.20021100 0.49745900 0.00000000 1.0
F F26 1 0.50000000 0.30098500 0.83339900 1.0
F F27 1 0.50000000 0.30098500 0.16660100 1.0
F F28 1 0.50000000 0.69824100 0.50000000 1.0
F F29 1 0.50000000 0.69348900 0.16931300 1.0
F F30 1 0.50000000 0.69348900 0.83068700 1.0
F F31 1 0.00000000 0.80098500 0.83339900 1.0
F F32 1 0.00000000 0.80098500 0.16660100 1.0
F F33 1 0.00000000 0.19824100 0.50000000 1.0
F F34 1 0.00000000 0.19348900 0.16931300 1.0
F F35 1 0.00000000 0.19348900 0.83068700 1.0
|
[
[
-0.30297687012827695,
4.692129856880012,
3.1160313465750002
],
[
-0.30297687012827695,
4.692129856880012,
6.028943653425
],
[
-0.3523237607222678,
4.737916030029581,
9.144975
],
[
2.0408880255906308,
2.5173909287974587,
4.5724875
],
[
2.2156305870230697,
2.355257244627313,
1.5344719351500005
],
[
2.2156305870230697,
2.355257244627313,
7.6105030648500005
],
[
0.6579130593485414,
3.8005747424821785,
4.5724875
],
[
1.315927024029877,
1.4507646207528628,
3.1012164870750003
],
[
1.315927024029877,
1.4507646207528628,
6.043758512925001
],
[
1.3316569114498307,
1.40917875298852,
9.144975
],
[
3.050337070367664,
3.320056961961659,
3.1012164870750007
],
[
3.050337070367664,
3.320056961961659,
6.043758512925001
],
[
3.0929824392157097,
3.307479749560975,
9.144975
],
[
0.6614743331882609,
3.797270439035787,
7.621413020025001
],
[
0.6614743331882609,
3.797270439035787,
1.5235619799750004
],
[
3.7411535860547382,
0.9398112188179474,
4.5724875
],
[
3.765433605116929,
0.9172831700700954,
1.5483631521749999
],
[
3.765433605116929,
0.9172831700700954,
7.596611847825001
]
] |
[
[
4.75405242,
0,
2.911017539565864e-16
],
[
-0.355379200831525,
4.740750999127059,
2.911017539565864e-16
],
[
0,
0,
9.144975
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.739761
| 0.2647
| 0.047471
| 38
| 38
|
[
"F",
"O",
"V"
] |
mp-1221267
|
mp-1221267
|
Na2TiTeO6
|
# generated using pymatgen
data_Na2TiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15926259
_cell_length_b 6.15926259
_cell_length_c 6.15926246
_cell_angle_alpha 50.87330406
_cell_angle_beta 50.87330406
_cell_angle_gamma 50.87330848
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TiTeO6
_chemical_formula_sum 'Na2 Ti1 Te1 O6'
_cell_volume 129.66479319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85937200 0.85937200 0.85937200 1
Na Na1 1 0.13842300 0.13842300 0.13842300 1
Ti Ti2 1 0.65642300 0.65642300 0.65642300 1
Te Te3 1 0.34067700 0.34067700 0.34067700 1
O O4 1 0.68232500 0.06400300 0.46365200 1
O O5 1 0.46365200 0.68232500 0.06400300 1
O O6 1 0.06400300 0.46365200 0.68232500 1
O O7 1 0.31311600 0.94642300 0.53558500 1
O O8 1 0.53558500 0.31311600 0.94642300 1
O O9 1 0.94642300 0.53558500 0.31311600 1
|
# generated using pymatgen
data_Na2TiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29096576
_cell_length_b 5.29096576
_cell_length_c 16.04511398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TiTeO6
_chemical_formula_sum 'Na6 Ti3 Te3 O18'
_cell_volume 388.99439178
_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
Na Na0 1 0.66666667 0.33333333 0.19270533 1.0
Na Na1 1 0.00000000 0.00000000 0.13842300 1.0
Na Na2 1 0.33333333 0.66666667 0.52603867 1.0
Na Na3 1 0.66666667 0.33333333 0.47175633 1.0
Na Na4 1 0.00000000 0.00000000 0.85937200 1.0
Na Na5 1 0.33333333 0.66666667 0.80508967 1.0
Ti Ti6 1 0.33333333 0.66666667 0.32308967 1.0
Ti Ti7 1 0.00000000 0.00000000 0.65642300 1.0
Ti Ti8 1 0.66666667 0.33333333 0.98975633 1.0
Te Te9 1 0.33333333 0.66666667 0.00734367 1.0
Te Te10 1 0.00000000 0.00000000 0.34067700 1.0
Te Te11 1 0.66666667 0.33333333 0.67401033 1.0
O O12 1 0.61233167 0.60634133 0.06999333 1.0
O O13 1 0.39365867 0.00599033 0.06999333 1.0
O O14 1 0.99400967 0.38766833 0.06999333 1.0
O O15 1 0.04807467 0.72945633 0.26504133 1.0
O O16 1 0.27054367 0.31861833 0.26504133 1.0
O O17 1 0.68138167 0.95192533 0.26504133 1.0
O O18 1 0.27899833 0.93967467 0.40332667 1.0
O O19 1 0.06032533 0.33932367 0.40332667 1.0
O O20 1 0.66067633 0.72100167 0.40332667 1.0
O O21 1 0.71474133 0.06278967 0.59837467 1.0
O O22 1 0.93721033 0.65195167 0.59837467 1.0
O O23 1 0.34804833 0.28525867 0.59837467 1.0
O O24 1 0.94566500 0.27300800 0.73666000 1.0
O O25 1 0.72699200 0.67265700 0.73666000 1.0
O O26 1 0.32734300 0.05433500 0.73666000 1.0
O O27 1 0.38140800 0.39612300 0.93170800 1.0
O O28 1 0.60387700 0.98528500 0.93170800 1.0
O O29 1 0.01471500 0.61859200 0.93170800 1.0
|
[
[
5.6947686918179965,
3.7863667118233217,
6.504405126763083
],
[
0.9172825814984925,
0.6098874984881049,
4.2306547189521035
],
[
4.349894049363075,
2.8921796335873178,
3.172772558023422
],
[
2.2575516931229775,
1.5010124280100285,
7.571970522270037
],
[
1.5671562992571726,
3.0063030522810243,
6.5619991782796925
],
[
4.1172989916647476,
2.0428365116274523,
7.470216668801523
],
[
2.3336744849212994,
0.2819952577659362,
6.065056502819777
],
[
5.100895085840396,
1.3795795061268825,
4.124235142441969
],
[
2.486170401989948,
2.3597711065195215,
3.19059022559992
],
[
4.308616420739041,
4.169910751693054,
4.629804371687884
]
] |
[
[
4.7780631723038525,
0,
2.2725378782927788
],
[
1.8485998930717897,
4.4059693727784035,
2.2725378782927788
],
[
0,
0,
6.15926246
]
] |
[
11,
11,
22,
52,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.361121
| 2.4639
| 0
| 146
| 146
|
[
"Na",
"O",
"Te",
"Ti"
] |
mp-19975
|
mp-19975
|
Sr2PrO4
|
# generated using pymatgen
data_Sr2PrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73472000
_cell_length_b 6.28152600
_cell_length_c 10.38793700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PrO4
_chemical_formula_sum 'Sr4 Pr2 O8'
_cell_volume 243.69830929
_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 0.50000000 0.06397600 0.32295800 1
Sr Sr1 1 0.50000000 0.93602400 0.67704200 1
Sr Sr2 1 0.50000000 0.43602400 0.82295800 1
Sr Sr3 1 0.50000000 0.56397600 0.17704200 1
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.00000000 0.15215800 0.79423200 1
O O7 1 0.00000000 0.84784200 0.20576800 1
O O8 1 0.00000000 0.65215800 0.70576800 1
O O9 1 0.00000000 0.34784200 0.29423200 1
O O10 1 0.50000000 0.26347900 0.54391600 1
O O11 1 0.50000000 0.73652100 0.45608400 1
O O12 1 0.50000000 0.23652100 0.04391600 1
O O13 1 0.50000000 0.76347900 0.95608400 1
|
# generated using pymatgen
data_Sr2PrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73472000
_cell_length_b 6.28152600
_cell_length_c 10.38793700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PrO4
_chemical_formula_sum 'Sr4 Pr2 O8'
_cell_volume 243.69830929
_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 0.50000000 0.06397600 0.32295800 1.0
Sr Sr1 1 0.50000000 0.93602400 0.67704200 1.0
Sr Sr2 1 0.50000000 0.43602400 0.82295800 1.0
Sr Sr3 1 0.50000000 0.56397600 0.17704200 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.15215800 0.79423200 1.0
O O7 1 0.00000000 0.84784200 0.20576800 1.0
O O8 1 0.00000000 0.65215800 0.70576800 1.0
O O9 1 0.00000000 0.34784200 0.29423200 1.0
O O10 1 0.50000000 0.26347900 0.54391600 1.0
O O11 1 0.50000000 0.73652100 0.45608400 1.0
O O12 1 0.50000000 0.23652100 0.04391600 1.0
O O13 1 0.50000000 0.76347900 0.95608400 1.0
|
[
[
1.86736,
0.40186690737600006,
3.354867357646001
],
[
1.8673599999999995,
5.879659092624,
7.033069642354001
],
[
1.8673599999999997,
2.7388960926240005,
8.548835857646
],
[
1.8673599999999997,
3.5426299073760004,
1.8391011423540005
],
[
0,
0,
0
],
[
-1.9231626774152194e-16,
3.140763,
5.1939685
],
[
-5.852491733402898e-17,
0.955784433108,
8.250431979384
],
[
-3.2610761814901487e-16,
5.325741566892,
2.1375050206160005
],
[
-2.508411850755509e-16,
4.096547433108,
7.331473520616
],
[
-1.3379135040749293e-16,
2.184978566892,
3.0564634793840004
],
[
1.86736,
1.6550501889540001,
5.650165141292001
],
[
1.8673599999999997,
4.626475811046,
4.737771858708001
],
[
1.86736,
1.485712811046,
0.4561966412920002
],
[
1.8673599999999997,
4.795813188954001,
9.931740358708002
]
] |
[
[
3.73472,
0,
2.2868564468558013e-16
],
[
-3.846325354830439e-16,
6.281526,
3.846325354830439e-16
],
[
0,
0,
10.387937
]
] |
[
38,
38,
38,
38,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.066662
| 0
| 0.058649
| 55
| 55
|
[
"O",
"Pr",
"Sr"
] |
mp-1104848
|
mp-1104848
|
Yb(Al2Cu)4
|
# generated using pymatgen
data_Yb(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75916107
_cell_length_b 6.75916107
_cell_length_c 6.75916107
_cell_angle_alpha 98.25179372
_cell_angle_beta 98.25179372
_cell_angle_gamma 135.47567326
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Al2Cu)4
_chemical_formula_sum 'Yb1 Al8 Cu4'
_cell_volume 200.39433794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.00000000 0.34722400 0.34722400 1
Al Al2 1 0.00000000 0.65277600 0.65277600 1
Al Al3 1 0.65277600 0.00000000 0.65277600 1
Al Al4 1 0.34722400 0.00000000 0.34722400 1
Al Al5 1 0.50000000 0.28067600 0.78067600 1
Al Al6 1 0.50000000 0.71932400 0.21932400 1
Al Al7 1 0.71932400 0.50000000 0.21932400 1
Al Al8 1 0.28067600 0.50000000 0.78067600 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Yb(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84637800
_cell_length_b 8.84637800
_cell_length_c 5.12135000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Al2Cu)4
_chemical_formula_sum 'Yb2 Al16 Cu8'
_cell_volume 400.78867657
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.34722400 0.00000000 0.00000000 1.0
Al Al3 1 0.65277600 0.00000000 0.00000000 1.0
Al Al4 1 0.50000000 0.15277600 0.50000000 1.0
Al Al5 1 0.50000000 0.84722400 0.50000000 1.0
Al Al6 1 0.78067600 0.00000000 0.50000000 1.0
Al Al7 1 0.21932400 0.00000000 0.50000000 1.0
Al Al8 1 0.50000000 0.71932400 0.00000000 1.0
Al Al9 1 0.50000000 0.28067600 0.00000000 1.0
Al Al10 1 0.84722400 0.50000000 0.50000000 1.0
Al Al11 1 0.15277600 0.50000000 0.50000000 1.0
Al Al12 1 0.00000000 0.65277600 0.00000000 1.0
Al Al13 1 0.00000000 0.34722400 0.00000000 1.0
Al Al14 1 0.28067600 0.50000000 0.00000000 1.0
Al Al15 1 0.71932400 0.50000000 0.00000000 1.0
Al Al16 1 0.00000000 0.21932400 0.50000000 1.0
Al Al17 1 0.00000000 0.78067600 0.50000000 1.0
Cu Cu18 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu19 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu20 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu24 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu25 1 0.75000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0.8228523173213115,
2.172002049759268,
4.749059836515792
],
[
6.286555306617872,
4.083331826237979,
4.92039870717458
],
[
3.192654858668406,
4.083331826237979,
5.719158994426515
],
[
3.9167527652707776,
2.172002049759268,
3.9502995492638577
],
[
4.2198505098259504,
4.883389028978026,
3.2098785305098696
],
[
2.889557114113232,
1.3719448470192201,
6.459580013180502
],
[
1.8500479687922207,
1.3719448470192201,
2.239779372727426
],
[
5.259359655146962,
4.883389028978026,
7.429679170962944
],
[
3.554703811969592,
3.1276669379986233,
1.4551487368451856
],
[
5.924506353690998,
3.1276669379986233,
2.4252478949091363
],
[
4.739605083442814,
9.398371441660408e-17,
5.319778851127902
],
[
2.3698025417214064,
7.173518218480735e-18,
4.34967969306395
]
] |
[
[
4.739605083442814,
0,
1.9401983161279013
],
[
2.36980254049637,
6.2553338759972466,
0.97009915756247
],
[
0,
0,
6.75916107
]
] |
[
70,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.285657
| 0
| 0
| 139
| 139
|
[
"Al",
"Cu",
"Yb"
] |
mp-865426
|
mp-865426
|
YbNdAg2
|
# generated using pymatgen
data_YbNdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24899082
_cell_length_b 5.24899082
_cell_length_c 5.24899082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNdAg2
_chemical_formula_sum 'Yb1 Nd1 Ag2'
_cell_volume 102.26156639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YbNdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42319401
_cell_length_b 7.42319401
_cell_length_c 7.42319401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNdAg2
_chemical_formula_sum 'Yb4 Nd4 Ag8'
_cell_volume 409.04626661
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.030506262900874,
2.14289152892551,
5.248990820000001
],
[
1.5152531314504372,
1.0714457644627555,
2.6244954100000006
],
[
4.545759394351311,
3.2143372933882652,
7.873486230000001
]
] |
[
[
4.545759394351312,
0,
2.6244954100000006
],
[
1.5152531314504358,
4.28578305785102,
2.6244954100000015
],
[
0,
0,
5.2489908199999995
]
] |
[
70,
60,
47,
47
] |
[
1,
1,
1
] | -0.367167
| 0
| 0
| 225
| 225
|
[
"Yb",
"Nd",
"Ag"
] |
mp-1217034
|
mp-1217034
|
U4(TeSe)3
|
# generated using pymatgen
data_U4(TeSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04110200
_cell_length_b 11.37704500
_cell_length_c 11.81657900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4(TeSe)3
_chemical_formula_sum 'U8 Te6 Se6'
_cell_volume 543.27666456
_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
U U0 1 0.75000000 0.49850700 0.67257900 1
U U1 1 0.75000000 0.00149400 0.17257900 1
U U2 1 0.25000000 0.49260400 0.30943900 1
U U3 1 0.25000000 0.00739600 0.80943900 1
U U4 1 0.25000000 0.18517500 0.49810200 1
U U5 1 0.25000000 0.31482500 0.99810200 1
U U6 1 0.75000000 0.81535200 0.52000800 1
U U7 1 0.75000000 0.68464800 0.02000800 1
Te Te8 1 0.25000000 0.94788100 0.37095000 1
Te Te9 1 0.25000000 0.55211900 0.87095000 1
Te Te10 1 0.25000000 0.29001300 0.73434300 1
Te Te11 1 0.25000000 0.20998700 0.23434300 1
Te Te12 1 0.75000000 0.70510800 0.27579000 1
Te Te13 1 0.75000000 0.79489200 0.77579000 1
Se Se14 1 0.25000000 0.62802300 0.54055300 1
Se Se15 1 0.25000000 0.87197700 0.04055300 1
Se Se16 1 0.75000000 0.36938500 0.45350700 1
Se Se17 1 0.75000000 0.13061500 0.95350700 1
Se Se18 1 0.75000000 0.05100900 0.62472800 1
Se Se19 1 0.75000000 0.44899100 0.12472800 1
|
# generated using pymatgen
data_U4(TeSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04110200
_cell_length_b 11.37704500
_cell_length_c 11.81657900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U4(TeSe)3
_chemical_formula_sum 'U8 Te6 Se6'
_cell_volume 543.27666456
_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
U U0 1 0.50000000 0.24850700 0.67257900 1.0
U U1 1 0.50000000 0.75149300 0.17257900 1.0
U U2 1 0.00000000 0.24260400 0.30943900 1.0
U U3 1 0.00000000 0.75739600 0.80943900 1.0
U U4 1 0.00000000 0.93517500 0.49810200 1.0
U U5 1 0.00000000 0.06482500 0.99810200 1.0
U U6 1 0.50000000 0.56535200 0.52000800 1.0
U U7 1 0.50000000 0.43464800 0.02000800 1.0
Te Te8 1 0.00000000 0.69788100 0.37095000 1.0
Te Te9 1 0.00000000 0.30211900 0.87095000 1.0
Te Te10 1 0.00000000 0.04001300 0.73434300 1.0
Te Te11 1 0.00000000 0.95998700 0.23434300 1.0
Te Te12 1 0.50000000 0.45510800 0.27579000 1.0
Te Te13 1 0.50000000 0.54489200 0.77579000 1.0
Se Se14 1 0.00000000 0.37802300 0.54055300 1.0
Se Se15 1 0.00000000 0.62197700 0.04055300 1.0
Se Se16 1 0.50000000 0.11938500 0.45350700 1.0
Se Se17 1 0.50000000 0.88061500 0.95350700 1.0
Se Se18 1 0.50000000 0.80100900 0.62472800 1.0
Se Se19 1 0.50000000 0.19899100 0.12472800 1.0
|
[
[
3.0308265,
5.671536571815,
7.947582887241001
],
[
3.0308265000000003,
0.016997305230000002,
2.0392933872410004
],
[
1.0102754999999997,
5.60437787518,
3.6565103891810007
],
[
1.0102755,
0.08414462482,
9.564799889181002
],
[
1.0102754999999999,
2.106744307875,
5.885861633058001
],
[
1.0102754999999999,
3.5817781921250003,
11.794151133058001
],
[
3.0308265,
9.276296394840001,
6.144715612632002
],
[
3.0308265,
7.789271105160001,
0.2364261126320007
],
[
1.0102754999999994,
10.784084791645,
4.383359980050001
],
[
1.0102754999999997,
6.281482708355001,
10.291649480050001
],
[
1.0102754999999999,
3.2994909515850006,
8.677422072597
],
[
1.0102754999999999,
2.389031548415,
2.7691325725970004
],
[
3.0308265,
8.02204544586,
3.2588943224100007
],
[
3.0308265,
9.04352205414,
9.167183822410001
],
[
1.0102754999999997,
7.145045932035001,
6.387487228187
],
[
1.0102754999999994,
9.920521567965,
0.4791977281870007
],
[
3.0308265,
4.202509767325001,
5.358901292553001
],
[
3.0308265000000003,
1.4860127326750001,
11.267190792553
],
[
3.0308265000000003,
0.580331688405,
7.382147765512
],
[
3.0308265,
5.108190811595,
1.4738582655120007
]
] |
[
[
4.041102,
0,
2.474461314663984e-16
],
[
-6.9664308715027e-16,
11.377045,
6.9664308715027e-16
],
[
0,
0,
11.816579
]
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
52,
52,
52,
52,
52,
52,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.169923
| 0
| 0.008985
| 26
| 26
|
[
"Se",
"Te",
"U"
] |
mp-1018812
|
mp-1018812
|
NbGeAs
|
# generated using pymatgen
data_NbGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60256600
_cell_length_b 3.60256600
_cell_length_c 8.01020400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGeAs
_chemical_formula_sum 'Nb2 Ge2 As2'
_cell_volume 103.96028670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.73951600 1
Nb Nb1 1 0.50000000 0.00000000 0.26048400 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
As As4 1 0.00000000 0.50000000 0.38953700 1
As As5 1 0.50000000 0.00000000 0.61046300 1
|
# generated using pymatgen
data_NbGeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60256600
_cell_length_b 3.60256600
_cell_length_c 8.01020400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGeAs
_chemical_formula_sum 'Nb2 Ge2 As2'
_cell_volume 103.96028670
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.73951600 1.0
Nb Nb1 1 0.50000000 0.00000000 0.26048400 1.0
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1.0
As As4 1 0.00000000 0.50000000 0.38953700 1.0
As As5 1 0.50000000 0.00000000 0.61046300 1.0
|
[
[
-1.1029677301542709e-16,
1.801283,
5.923674021264
],
[
1.801283,
0,
2.086529978736
],
[
0,
0,
0
],
[
1.801283,
1.801283,
2.2059354603085417e-16
],
[
-1.1029677301542709e-16,
1.801283,
3.120270835548
],
[
1.801283,
0,
4.889933164452
]
] |
[
[
3.602566,
0,
2.2059354603085417e-16
],
[
-2.2059354603085417e-16,
3.602566,
2.2059354603085417e-16
],
[
0,
0,
8.010204
]
] |
[
41,
41,
32,
32,
33,
33
] |
[
1,
1,
1
] | -0.444357
| 0
| 0.001014
| 129
| 129
|
[
"As",
"Ge",
"Nb"
] |
mp-11342
|
mp-11342
|
GaSe
|
# generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13031202
_cell_length_b 9.13031202
_cell_length_c 9.13031129
_cell_angle_alpha 24.13885574
_cell_angle_beta 24.13885574
_cell_angle_gamma 24.13885501
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSe
_chemical_formula_sum 'Ga2 Se2'
_cell_volume 111.86638250
_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 0.95333700 0.95333700 0.95333700 1
Ga Ga1 1 0.04632000 0.04632000 0.04632000 1
Se Se2 1 0.24254300 0.24254300 0.24254300 1
Se Se3 1 0.42380000 0.42380000 0.42380000 1
|
# generated using pymatgen
data_GaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81823798
_cell_length_b 3.81823798
_cell_length_c 26.58056648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSe
_chemical_formula_sum 'Ga6 Se6'
_cell_volume 335.59914865
_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
Ga Ga0 1 0.66666667 0.33333333 0.28667033 1.0
Ga Ga1 1 0.00000000 0.00000000 0.04632000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.62000367 1.0
Ga Ga3 1 0.66666667 0.33333333 0.37965333 1.0
Ga Ga4 1 0.00000000 0.00000000 0.95333700 1.0
Ga Ga5 1 0.33333333 0.66666667 0.71298667 1.0
Se Se6 1 0.00000000 0.00000000 0.24254300 1.0
Se Se7 1 0.33333333 0.66666667 0.09046667 1.0
Se Se8 1 0.66666667 0.33333333 0.57587633 1.0
Se Se9 1 0.00000000 0.00000000 0.42380000 1.0
Se Se10 1 0.33333333 0.66666667 0.90920967 1.0
Se Se11 1 0.66666667 0.33333333 0.75713333 1.0
|
[
[
5.2580324557481335,
3.1282773345493644,
2.8003947812996617
],
[
0.2554732097361726,
0.15199431694807464,
7.93552521688147
],
[
1.3377210429412891,
0.7958799139796385,
2.874115294050355
],
[
2.3374254379574686,
1.3906561209541022,
7.329052247797217
]
] |
[
[
3.73383575576681,
0,
0.7983806534960106
],
[
1.7815616910417518,
3.2813971707269993,
0.7983806534960105
],
[
0,
0,
9.13031129
]
] |
[
31,
31,
34,
34
] |
[
1,
1,
1
] | -0.825038
| 1.362
| 0.002139
| 160
| 160
|
[
"Ga",
"Se"
] |
mp-644285
|
mp-644285
|
KAlH2CO5
|
# generated using pymatgen
data_KAlH2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81492200
_cell_length_b 6.81492200
_cell_length_c 5.72201000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 123.40916967
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlH2CO5
_chemical_formula_sum 'K2 Al2 H4 C2 O10'
_cell_volume 221.83593213
_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 0.65334200 0.34665800 0.75000000 1
K K1 1 0.34665800 0.65334200 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.36411900 0.19810200 0.25000000 1
H H5 1 0.19810200 0.36411900 0.75000000 1
H H6 1 0.63588100 0.80189800 0.75000000 1
H H7 1 0.80189800 0.63588100 0.25000000 1
C C8 1 0.78776100 0.21223900 0.25000000 1
C C9 1 0.21223900 0.78776100 0.75000000 1
O O10 1 0.81870000 0.78908100 0.25000000 1
O O11 1 0.78908100 0.81870000 0.75000000 1
O O12 1 0.18130000 0.21091900 0.75000000 1
O O13 1 0.21091900 0.18130000 0.25000000 1
O O14 1 0.84156300 0.15843700 0.44841500 1
O O15 1 0.15843700 0.84156300 0.55158500 1
O O16 1 0.84156300 0.15843700 0.05158500 1
O O17 1 0.15843700 0.84156300 0.94841500 1
O O18 1 0.68109200 0.31890800 0.25000000 1
O O19 1 0.31890800 0.68109200 0.75000000 1
|
# generated using pymatgen
data_KAlH2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46078800
_cell_length_b 12.00128601
_cell_length_c 5.72201000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlH2CO5
_chemical_formula_sum 'K4 Al4 H8 C4 O20'
_cell_volume 443.67186480
_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 0.00000000 0.34665800 0.25000000 1.0
K K1 1 0.50000000 0.15334200 0.75000000 1.0
K K2 1 0.50000000 0.84665800 0.25000000 1.0
K K3 1 0.00000000 0.65334200 0.75000000 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.00000000 1.0
Al Al7 1 0.50000000 0.50000000 0.50000000 1.0
H H8 1 0.78111050 0.41699150 0.75000000 1.0
H H9 1 0.28111050 0.08300850 0.25000000 1.0
H H10 1 0.71888950 0.08300850 0.25000000 1.0
H H11 1 0.21888950 0.41699150 0.75000000 1.0
H H12 1 0.28111050 0.91699150 0.75000000 1.0
H H13 1 0.78111050 0.58300850 0.25000000 1.0
H H14 1 0.21888950 0.58300850 0.25000000 1.0
H H15 1 0.71888950 0.91699150 0.75000000 1.0
C C16 1 0.00000000 0.21223900 0.75000000 1.0
C C17 1 0.50000000 0.28776100 0.25000000 1.0
C C18 1 0.50000000 0.71223900 0.75000000 1.0
C C19 1 0.00000000 0.78776100 0.25000000 1.0
O O20 1 0.30389050 0.48519050 0.75000000 1.0
O O21 1 0.80389050 0.01480950 0.25000000 1.0
O O22 1 0.19610950 0.01480950 0.25000000 1.0
O O23 1 0.69610950 0.48519050 0.75000000 1.0
O O24 1 0.00000000 0.15843700 0.94841500 1.0
O O25 1 0.50000000 0.34156300 0.05158500 1.0
O O26 1 0.00000000 0.15843700 0.55158500 1.0
O O27 1 0.50000000 0.34156300 0.44841500 1.0
O O28 1 0.00000000 0.31890800 0.75000000 1.0
O O29 1 0.50000000 0.18109200 0.25000000 1.0
O O30 1 0.80389050 0.98519050 0.75000000 1.0
O O31 1 0.30389050 0.51480950 0.25000000 1.0
O O32 1 0.69610950 0.51480950 0.25000000 1.0
O O33 1 0.19610950 0.98519050 0.75000000 1.0
O O34 1 0.50000000 0.65843700 0.94841500 1.0
O O35 1 0.00000000 0.84156300 0.05158500 1.0
O O36 1 0.50000000 0.65843700 0.55158500 1.0
O O37 1 0.00000000 0.84156300 0.44841500 1.0
O O38 1 0.50000000 0.81890800 0.75000000 1.0
O O39 1 0.00000000 0.68109200 0.25000000 1.0
|
[
[
1.4305025000000007,
1.9720758670407679,
3.663244560149007
],
[
4.291507500000002,
3.7167467392189097,
0.08914923856040431
],
[
2.861005,
0,
1.7518603077972867e-16
],
[
0,
0,
0
],
[
4.291507500000002,
3.61741420769101,
3.7361255991611393
],
[
1.4305025000000018,
4.5618554703144225,
-1.324442333884521
],
[
1.430502500000001,
2.0714083985686673,
0.016268199548271738
],
[
4.2915075,
1.1269671359452547,
5.076836132593932
],
[
4.291507500000001,
1.2073900211299473,
2.2427965378022874
],
[
1.4305025000000018,
4.481432585129729,
1.5095972609071238
],
[
4.2915075,
1.0313835385148802,
6.057834462388017
],
[
1.4305025000000011,
1.1998807752896847,
-0.4440942109700099
],
[
1.4305025000000025,
4.657439067744797,
-2.3054406636786053
],
[
4.291507500000002,
4.488941830969993,
4.19648800967942
],
[
3.1561748858500005,
0.9013199872679641,
1.6742538132001226
],
[
2.5658351141500018,
4.787502618991713,
2.078139985509287
],
[
5.42684011415,
0.9013199872679641,
1.6742538132001226
],
[
0.2951698858500018,
4.787502618991713,
2.078139985509287
],
[
4.291507500000001,
1.814211039717061,
3.3700015467348208
],
[
1.4305025000000016,
3.874611566542616,
0.38239225197459004
]
] |
[
[
5.72201,
0,
3.5037206155945735e-16
],
[
2.178004816407383e-15,
5.688822606259677,
-3.0625282012905894
],
[
0,
0,
6.814922
]
] |
[
19,
19,
13,
13,
1,
1,
1,
1,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.199763
| 5.0949
| 0
| 63
| 63
|
[
"Al",
"C",
"H",
"K",
"O"
] |
mp-1174383
|
mp-1174383
|
Li5Mn2CoO8
|
# generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96856380
_cell_length_b 5.81896498
_cell_length_c 5.88526763
_cell_angle_alpha 60.00454905
_cell_angle_beta 74.38632541
_cell_angle_gamma 73.39405354
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 139.57438357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49695700 0.25273600 0.25000200 1
Li Li1 1 0.99992200 0.50516700 0.99404500 1
Li Li2 1 0.00358700 0.99414900 0.50223900 1
Li Li3 1 0.50259500 0.74586700 0.75120500 1
Li Li4 1 0.99959300 0.50232400 0.50039800 1
Mn Mn5 1 0.00062400 0.99893900 0.99811400 1
Mn Mn6 1 0.49912000 0.25929300 0.74120000 1
Co Co7 1 0.49260700 0.74473600 0.25815900 1
O O8 1 0.74871800 0.34822000 0.87764500 1
O O9 1 0.26884000 0.60417800 0.63681600 1
O O10 1 0.25643400 0.11399100 0.10635900 1
O O11 1 0.75531200 0.87589400 0.33718100 1
O O12 1 0.24961800 0.12172300 0.65651600 1
O O13 1 0.71382900 0.38181300 0.39639800 1
O O14 1 0.75886900 0.89957200 0.86733700 1
O O15 1 0.25337600 0.65139700 0.12638500 1
|
# generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96856380
_cell_length_b 5.81896498
_cell_length_c 5.88526763
_cell_angle_alpha 60.00454905
_cell_angle_beta 74.38632541
_cell_angle_gamma 73.39405354
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 139.57438347
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49695700 0.25273600 0.25000200 1.0
Li Li1 1 0.99992200 0.50516700 0.99404500 1.0
Li Li2 1 0.00358700 0.99414900 0.50223900 1.0
Li Li3 1 0.50259500 0.74586700 0.75120500 1.0
Li Li4 1 0.99959300 0.50232400 0.50039800 1.0
Mn Mn5 1 0.00062400 0.99893900 0.99811400 1.0
Mn Mn6 1 0.49912000 0.25929300 0.74120000 1.0
Co Co7 1 0.49260700 0.74473600 0.25815900 1.0
O O8 1 0.74871800 0.34822000 0.87764500 1.0
O O9 1 0.26884000 0.60417800 0.63681600 1.0
O O10 1 0.25643400 0.11399100 0.10635900 1.0
O O11 1 0.75531200 0.87589400 0.33718100 1.0
O O12 1 0.24961800 0.12172300 0.65651600 1.0
O O13 1 0.71382900 0.38181300 0.39639800 1.0
O O14 1 0.75886900 0.89957200 0.86733700 1.0
O O15 1 0.25337600 0.65139700 0.12638500 1.0
|
[
[
3.306998726684138,
2.386909471248037,
2.9191576949109463
],
[
0.8139406787830871,
2.4038346390582066,
7.2502585428761215
],
[
5.768431761572381,
2.417390133640146,
4.446687917884217
],
[
3.288193191990208,
2.4141068622895623,
5.8684261669520925
],
[
1.6221460546384183,
4.787038429776053,
5.78107693431385
],
[
4.9697989290045,
0.014145907412528151,
5.917189323320025
],
[
4.11217283120193,
4.7977378622913305,
7.230370079990476
],
[
4.140627981751934,
4.78620801172978,
4.396794211766513
],
[
2.506014946838545,
3.7159287529000795,
7.367634611516074
],
[
4.865524596901739,
3.643307974737839,
5.947011270082597
],
[
4.960696116695238,
3.7424013281902337,
2.9022280763669626
],
[
2.4940331636000685,
3.777322087072533,
4.2405454091365735
],
[
4.088242394683339,
1.0644759327144164,
4.527022832906777
],
[
1.7820358775219955,
1.0646103356351997,
2.9735632747977885
],
[
1.5766327552904273,
1.1188611145888405,
5.759180622155635
],
[
4.070314649234993,
1.0666695803857849,
1.4253270649267769
]
] |
[
[
4.9681114933740815,
0,
0.06704046594999849
],
[
1.6245460476021876,
4.800104313717994,
2.8601052699354317
],
[
0,
0,
5.85280034183498
]
] |
[
3,
3,
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.028344
| 1.4664
| 0.044722
| 1
| 1
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-12775
|
mp-12775
|
ThRu
|
# generated using pymatgen
data_ThRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11766344
_cell_length_b 6.11766344
_cell_length_c 4.00964500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.94072107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThRu
_chemical_formula_sum 'Th2 Ru2'
_cell_volume 90.43483378
_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 0.13729100 0.86270900 0.75000000 1
Th Th1 1 0.86270900 0.13729100 0.25000000 1
Ru Ru2 1 0.40661300 0.59338700 0.75000000 1
Ru Ru3 1 0.59338700 0.40661300 0.25000000 1
|
# generated using pymatgen
data_ThRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88832800
_cell_length_b 11.60104001
_cell_length_c 4.00964500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThRu
_chemical_formula_sum 'Th4 Ru4'
_cell_volume 180.86966775
_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 0.86270900 0.75000000 1.0
Th Th1 1 0.50000000 0.63729100 0.25000000 1.0
Th Th2 1 0.50000000 0.36270900 0.75000000 1.0
Th Th3 1 0.00000000 0.13729100 0.25000000 1.0
Ru Ru4 1 0.00000000 0.59338700 0.75000000 1.0
Ru Ru5 1 0.50000000 0.90661300 0.25000000 1.0
Ru Ru6 1 0.50000000 0.09338700 0.75000000 1.0
Ru Ru7 1 0.00000000 0.40661300 0.25000000 1.0
|
[
[
0.5061582375752005,
3.00723375,
1.5101508823003098
],
[
3.1805964482760194,
1.0024112500000002,
3.3718206304665053
],
[
1.4990823830780227,
3.00723375,
4.472594567049374
],
[
2.1876723027731972,
1.0024112500000002,
0.4093769457174413
]
] |
[
[
3.68675468585122,
0,
-1.2356919272331863
],
[
6.448000941662676e-16,
4.009645,
2.4551994574835946e-16
],
[
0,
0,
6.117663440000001
]
] |
[
90,
90,
44,
44
] |
[
1,
1,
1
] | -0.536155
| 0
| 0
| 63
| 63
|
[
"Ru",
"Th"
] |
mp-9387
|
mp-9387
|
TbCuGe
|
# generated using pymatgen
data_TbCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26802828
_cell_length_b 4.26802828
_cell_length_c 7.31193400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000440
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCuGe
_chemical_formula_sum 'Tb2 Cu2 Ge2'
_cell_volume 115.34996118
_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 0.00000000 0.75204900 1
Tb Tb1 1 0.00000000 0.00000000 0.25204900 1
Cu Cu2 1 0.66666700 0.33333300 0.52956700 1
Cu Cu3 1 0.33333300 0.66666700 0.02956700 1
Ge Ge4 1 0.33333300 0.66666700 0.47888300 1
Ge Ge5 1 0.66666700 0.33333300 0.97888300 1
|
# generated using pymatgen
data_TbCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26802828
_cell_length_b 4.26802828
_cell_length_c 7.31193400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCuGe
_chemical_formula_sum 'Tb2 Cu2 Ge2'
_cell_volume 115.34996608
_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 0.00000000 0.75204900 1.0
Tb Tb1 1 0.00000000 0.00000000 0.25204900 1.0
Cu Cu2 1 0.66666667 0.33333333 0.52956700 1.0
Cu Cu3 1 0.33333333 0.66666667 0.02956700 1.0
Ge Ge4 1 0.33333333 0.66666667 0.47888300 1.0
Ge Ge5 1 0.66666667 0.33333333 0.97888300 1.0
|
[
[
0,
0,
1.813001347234001
],
[
0,
0,
5.468968347234
],
[
-1.4307022240717837e-16,
2.4641473309937734,
3.4397750474220006
],
[
2.1340139980753037,
1.2320736654968867,
7.095742047422001
],
[
2.1340139980753037,
1.2320736654968867,
3.810373110278001
],
[
-1.4307022240717837e-16,
2.4641473309937734,
0.15440611027800097
]
] |
[
[
4.268027996150607,
0,
1.2090339314220913e-15
],
[
-2.134013998075305,
3.6962209964906605,
2.613413585886192e-16
],
[
0,
0,
7.311934
]
] |
[
65,
65,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.689097
| 0
| 0
| 186
| 186
|
[
"Tb",
"Cu",
"Ge"
] |
mp-21165
|
mp-21165
|
PdSe
|
# generated using pymatgen
data_PdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84495800
_cell_length_b 6.84495800
_cell_length_c 7.03218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdSe
_chemical_formula_sum 'Pd8 Se8'
_cell_volume 329.48217529
_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
Pd Pd0 1 0.52992700 0.73902900 0.00000000 1
Pd Pd1 1 0.26097100 0.52992700 0.50000000 1
Pd Pd2 1 0.73902900 0.47007300 0.50000000 1
Pd Pd3 1 0.47007300 0.26097100 0.00000000 1
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1
Pd Pd5 1 0.00000000 0.50000000 0.00000000 1
Pd Pd6 1 0.00000000 0.00000000 0.75000000 1
Pd Pd7 1 0.00000000 0.00000000 0.25000000 1
Se Se8 1 0.19431500 0.30738500 0.77189100 1
Se Se9 1 0.69261500 0.19431500 0.27189100 1
Se Se10 1 0.30738500 0.80568500 0.27189100 1
Se Se11 1 0.80568500 0.69261500 0.77189100 1
Se Se12 1 0.80568500 0.69261500 0.22810900 1
Se Se13 1 0.30738500 0.80568500 0.72810900 1
Se Se14 1 0.69261500 0.19431500 0.72810900 1
Se Se15 1 0.19431500 0.30738500 0.22810900 1
|
# generated using pymatgen
data_PdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84495800
_cell_length_b 6.84495800
_cell_length_c 7.03218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdSe
_chemical_formula_sum 'Pd8 Se8'
_cell_volume 329.48217529
_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
Pd Pd0 1 0.52992700 0.73902900 0.00000000 1.0
Pd Pd1 1 0.26097100 0.52992700 0.50000000 1.0
Pd Pd2 1 0.73902900 0.47007300 0.50000000 1.0
Pd Pd3 1 0.47007300 0.26097100 0.00000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd5 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.75000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.25000000 1.0
Se Se8 1 0.19431500 0.30738500 0.77189100 1.0
Se Se9 1 0.69261500 0.19431500 0.27189100 1.0
Se Se10 1 0.30738500 0.80568500 0.27189100 1.0
Se Se11 1 0.80568500 0.69261500 0.77189100 1.0
Se Se12 1 0.80568500 0.69261500 0.22810900 1.0
Se Se13 1 0.30738500 0.80568500 0.72810900 1.0
Se Se14 1 0.69261500 0.19431500 0.72810900 1.0
Se Se15 1 0.19431500 0.30738500 0.22810900 1.0
|
[
[
3.627328058066,
5.058622465782,
5.318610753291366e-16
],
[
1.7863355342179998,
3.6273280580660003,
3.5160930000000006
],
[
5.058622465782,
3.217629941934,
3.5160930000000006
],
[
3.217629941934,
1.786335534218,
3.0640451517067044e-16
],
[
3.422479,
0,
3.516093
],
[
-2.0956639762495173e-16,
3.422479,
2.0956639762495173e-16
],
[
0,
0,
5.2741395
],
[
0,
0,
1.7580465
],
[
1.3300780137699997,
2.10403741483,
5.428081083726
],
[
4.74092058517,
1.33007801377,
1.9119880837260004
],
[
2.1040374148299996,
5.5148799862299995,
1.9119880837260006
],
[
5.5148799862299995,
4.74092058517,
5.428081083726001
],
[
5.5148799862299995,
4.74092058517,
1.6041049162740006
],
[
2.1040374148299996,
5.5148799862299995,
5.120197916274001
],
[
4.74092058517,
1.33007801377,
5.120197916274001
],
[
1.3300780137699997,
2.10403741483,
1.6041049162740004
]
] |
[
[
6.844958,
0,
4.1913279524990345e-16
],
[
-4.1913279524990345e-16,
6.844958,
4.1913279524990345e-16
],
[
0,
0,
7.032186
]
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.5608
| 0
| 0
| 84
| 84
|
[
"Pd",
"Se"
] |
mp-977563
|
mp-977563
|
LiNbIr2
|
# generated using pymatgen
data_LiNbIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36759494
_cell_length_b 4.36759494
_cell_length_c 4.36759494
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbIr2
_chemical_formula_sum 'Li1 Nb1 Ir2'
_cell_volume 58.91312564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.75000000 0.75000000 0.75000000 1
Ir Ir3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiNbIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17671200
_cell_length_b 6.17671200
_cell_length_c 6.17671200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbIr2
_chemical_formula_sum 'Li4 Nb4 Ir8'
_cell_volume 235.65250246
_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
Nb Nb4 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.521632114320246,
1.783063167693618,
4.367594939999998
],
[
1.2608160571601232,
0.8915315838468082,
2.183797469999999
],
[
3.78244817148037,
2.674594751540427,
6.551392409999998
]
] |
[
[
3.7824481714803713,
0,
2.1837974699999996
],
[
1.2608160571601226,
3.566126335387236,
2.18379747
],
[
0,
0,
4.367594939999999
]
] |
[
3,
41,
77,
77
] |
[
1,
1,
1
] | -0.487711
| 0
| 0
| 225
| 225
|
[
"Li",
"Nb",
"Ir"
] |
mp-1232273
|
mp-1232273
|
SmS2
|
# generated using pymatgen
data_SmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93034100
_cell_length_b 3.93034100
_cell_length_c 8.12410500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmS2
_chemical_formula_sum 'Sm2 S4'
_cell_volume 125.49776497
_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 0.00000000 0.50000000 0.72557000 1
Sm Sm1 1 0.50000000 0.00000000 0.27443000 1
S S2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.00000000 0.50000000 0.36689100 1
S S5 1 0.50000000 0.00000000 0.63310900 1
|
# generated using pymatgen
data_SmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93034100
_cell_length_b 3.93034100
_cell_length_c 8.12410500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmS2
_chemical_formula_sum 'Sm2 S4'
_cell_volume 125.49776497
_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 0.00000000 0.50000000 0.72557000 1.0
Sm Sm1 1 0.50000000 0.00000000 0.27443000 1.0
S S2 1 0.00000000 0.00000000 0.00000000 1.0
S S3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.36689100 1.0
S S5 1 0.50000000 0.00000000 0.63310900 1.0
|
[
[
-1.2033198813019017e-16,
1.9651705,
5.894606864850001
],
[
1.9651705,
0,
2.22949813515
],
[
0,
0,
0
],
[
1.9651704999999997,
1.9651705,
2.4066397626038035e-16
],
[
-1.2033198813019017e-16,
1.9651705,
2.980661007555
],
[
1.9651705,
0,
5.143443992445
]
] |
[
[
3.930341,
0,
2.4066397626038035e-16
],
[
-2.4066397626038035e-16,
3.930341,
2.4066397626038035e-16
],
[
0,
0,
8.124105
]
] |
[
62,
62,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.002334
| 0
| 0.069363
| 129
| 129
|
[
"S",
"Sm"
] |
mp-1080768
|
mp-1080768
|
LuSnPd
|
# generated using pymatgen
data_LuSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61818771
_cell_length_b 7.61818771
_cell_length_c 3.79249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999745
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnPd
_chemical_formula_sum 'Lu3 Sn3 Pd3'
_cell_volume 190.61599551
_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
Lu Lu0 1 0.40061700 0.40061700 0.50000000 1
Lu Lu1 1 0.59938300 0.00000000 0.50000000 1
Lu Lu2 1 0.00000000 0.59938300 0.50000000 1
Sn Sn3 1 0.73518100 0.73518100 0.00000000 1
Sn Sn4 1 0.26481900 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.26481900 0.00000000 1
Pd Pd6 1 0.66666700 0.33333300 0.00000000 1
Pd Pd7 1 0.33333300 0.66666700 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LuSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61818771
_cell_length_b 7.61818771
_cell_length_c 3.79249800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnPd
_chemical_formula_sum 'Lu3 Sn3 Pd3'
_cell_volume 190.61599079
_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
Lu Lu0 1 0.40061700 0.40061700 0.50000000 1.0
Lu Lu1 1 0.59938300 0.00000000 0.50000000 1.0
Lu Lu2 1 0.00000000 0.59938300 0.50000000 1.0
Sn Sn3 1 0.73518100 0.73518100 0.00000000 1.0
Sn Sn4 1 0.26481900 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.26481900 0.00000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.8962490000000012,
3.954455869504632,
5.335081431911934
],
[
1.8962490000000012,
2.6430883876808933,
1.5259876352755188
],
[
1.896249,
2.0764104071498131e-16,
4.56621220418293
],
[
3.792498000000001,
1.747155072643614,
-1.0087205033459454
],
[
3.792498000000002,
4.850389184541912,
2.80037321354184
],
[
3.265773522033093e-32,
3.5413150661593666e-17,
2.01744085117449
],
[
3.792498000000001,
2.1991814190618415,
3.8090937571234607
],
[
1.6839434288563837e-15,
4.398362838123684,
-1.957530774443159e-7
],
[
1.896249,
0,
1.1611176341181847e-16
]
] |
[
[
3.792498,
0,
2.3222352682363693e-16
],
[
2.5259151432845757e-15,
6.597544257185526,
-3.809094148629616
],
[
0,
0,
7.61818771
]
] |
[
71,
71,
71,
50,
50,
50,
46,
46,
46
] |
[
1,
1,
1
] | -0.911438
| 0
| 0
| 189
| 189
|
[
"Lu",
"Pd",
"Sn"
] |
mp-780873
|
mp-780873
|
Li2Cr3CuO8
|
# generated using pymatgen
data_Li2Cr3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91756034
_cell_length_b 5.91756034
_cell_length_c 5.91755988
_cell_angle_alpha 59.85601799
_cell_angle_beta 59.85601799
_cell_angle_gamma 59.85602514
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr3CuO8
_chemical_formula_sum 'Li2 Cr3 Cu1 O8'
_cell_volume 146.04670060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12681500 0.12681500 0.12681500 1
Li Li1 1 0.87318500 0.87318500 0.87318500 1
Cr Cr2 1 0.00000000 0.50000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
Cr Cr4 1 0.50000000 0.00000000 0.50000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.26086300 0.26086300 0.26086300 1
O O7 1 0.25556300 0.70742800 0.25556300 1
O O8 1 0.25556300 0.25556300 0.70742800 1
O O9 1 0.70742800 0.25556300 0.25556300 1
O O10 1 0.29257200 0.74443700 0.74443700 1
O O11 1 0.74443700 0.74443700 0.29257200 1
O O12 1 0.74443700 0.29257200 0.74443700 1
O O13 1 0.73913700 0.73913700 0.73913700 1
|
# generated using pymatgen
data_Li2Cr3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90467757
_cell_length_b 5.90467757
_cell_length_c 14.51075535
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr3CuO8
_chemical_formula_sum 'Li6 Cr9 Cu3 O24'
_cell_volume 438.14012332
_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
Li Li0 1 0.00000000 0.00000000 0.12681500 1.0
Li Li1 1 0.66666667 0.33333333 0.20651833 1.0
Li Li2 1 0.66666667 0.33333333 0.46014833 1.0
Li Li3 1 0.33333333 0.66666667 0.53985167 1.0
Li Li4 1 0.33333333 0.66666667 0.79348167 1.0
Li Li5 1 0.00000000 0.00000000 0.87318500 1.0
Cr Cr6 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr8 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr10 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr11 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr12 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr13 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr14 1 0.83333333 0.16666667 0.66666667 1.0
Cu Cu15 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu16 1 1.00000000 1.00000000 0.50000000 1.0
Cu Cu17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.00000000 0.00000000 0.26086300 1.0
O O19 1 0.18271167 0.81728833 0.07285133 1.0
O O20 1 0.18271167 0.36542333 0.07285133 1.0
O O21 1 0.63457667 0.81728833 0.07285133 1.0
O O22 1 0.03209000 0.51604500 0.26048200 1.0
O O23 1 0.48395500 0.96791000 0.26048200 1.0
O O24 1 0.48395500 0.51604500 0.26048200 1.0
O O25 1 0.66666667 0.33333333 0.07247033 1.0
O O26 1 0.66666667 0.33333333 0.59419633 1.0
O O27 1 0.84937833 0.15062167 0.40618467 1.0
O O28 1 0.84937833 0.69875667 0.40618467 1.0
O O29 1 0.30124333 0.15062167 0.40618467 1.0
O O30 1 0.69875667 0.84937833 0.59381533 1.0
O O31 1 0.15062167 0.30124333 0.59381533 1.0
O O32 1 0.15062167 0.84937833 0.59381533 1.0
O O33 1 0.33333333 0.66666667 0.40580367 1.0
O O34 1 0.33333333 0.66666667 0.92752967 1.0
O O35 1 0.51604500 0.48395500 0.73951800 1.0
O O36 1 0.51604500 0.03209000 0.73951800 1.0
O O37 1 0.96791000 0.48395500 0.73951800 1.0
O O38 1 0.36542333 0.18271167 0.92714867 1.0
O O39 1 0.81728833 0.63457667 0.92714867 1.0
O O40 1 0.81728833 0.18271167 0.92714867 1.0
O O41 1 0.00000000 0.00000000 0.73913700 1.0
|
[
[
0.8658944659718044,
0.6116152675442728,
4.4134251560736315
],
[
5.962118513342979,
4.211278455944846,
7.395956232582529
],
[
4.269359922947321,
4.82289372348912,
4.41886613149212
],
[
3.4140064896573916,
2.4114468617445595,
2.9459107543280796
],
[
0.8553534332899293,
2.4114468617445595,
1.47295537716404
],
[
3.4140064896573916,
2.4114468617445595,
5.904690694328079
],
[
1.7811759498229924,
1.2581145253905424,
2.8235008452832515
],
[
4.05731900766359,
1.2325531886560497,
7.461139041207632
],
[
1.7449874810326238,
1.2325531886560497,
6.129985078203175
],
[
2.5179960392997316,
3.41185006102046,
7.461139041207632
],
[
4.310016940015052,
1.411043662468659,
4.3482423474485286
],
[
5.08302549828216,
3.59034053483307,
5.679396310452985
],
[
2.7706939716511925,
3.5903405348330693,
4.348242347448528
],
[
5.046837029491791,
3.5647791980985772,
8.985880543372907
]
] |
[
[
5.117306112734925,
0,
2.945910754328079
],
[
1.7107068665798588,
4.82289372348912,
2.945910754328079
],
[
0,
0,
5.91755988
]
] |
[
3,
3,
24,
24,
24,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.957756
| 0
| 0.066276
| 166
| 166
|
[
"Cr",
"Cu",
"Li",
"O"
] |
mp-861992
|
mp-861992
|
PaNi2Sb
|
# generated using pymatgen
data_PaNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61879321
_cell_length_b 4.61879321
_cell_length_c 4.61879321
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaNi2Sb
_chemical_formula_sum 'Pa1 Ni2 Sb1'
_cell_volume 69.67397019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.75000000 0.75000000 0.75000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_PaNi2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53196000
_cell_length_b 6.53196000
_cell_length_c 6.53196000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaNi2Sb
_chemical_formula_sum 'Pa4 Ni8 Sb4'
_cell_volume 278.69588068
_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
Pa Pa0 1 0.00000000 0.50000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.50000000 0.50000000 1.0
Pa Pa3 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni5 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni6 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni7 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni10 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.666661503124715,
1.8856144319885977,
4.61879321
],
[
3.999992254687073,
2.8284216479828963,
6.928189815
],
[
1.3333307515623591,
0.942807215994298,
2.3093966050000003
],
[
0,
0,
0
]
] |
[
[
3.999992254687073,
0,
2.3093966050000003
],
[
1.3333307515623576,
3.7712288639771954,
2.309396605
],
[
0,
0,
4.618793209999999
]
] |
[
91,
28,
28,
51
] |
[
1,
1,
1
] | -0.468558
| 0
| 0.008685
| 225
| 225
|
[
"Pa",
"Ni",
"Sb"
] |
mp-9721
|
mp-9721
|
Ca3GeO
|
# generated using pymatgen
data_Ca3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74269300
_cell_length_b 4.74269300
_cell_length_c 4.74269300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3GeO
_chemical_formula_sum 'Ca3 Ge1 O1'
_cell_volume 106.67804289
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1
Ca Ca2 1 0.00000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74269300
_cell_length_b 4.74269300
_cell_length_c 4.74269300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3GeO
_chemical_formula_sum 'Ca3 Ge1 O1'
_cell_volume 106.67804289
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.3713465,
2.3713465,
2.904061900894279e-16
],
[
2.3713465,
0,
2.3713465
],
[
-1.4520309504471395e-16,
2.3713465,
2.3713465
],
[
0,
0,
0
],
[
2.3713465,
2.3713465,
2.3713465000000005
]
] |
[
[
4.742693,
0,
2.904061900894279e-16
],
[
-2.904061900894279e-16,
4.742693,
2.904061900894279e-16
],
[
0,
0,
4.742693
]
] |
[
20,
20,
20,
32,
8
] |
[
1,
1,
1
] | -1.704649
| 0.7671
| 0
| 221
| 221
|
[
"Ca",
"Ge",
"O"
] |
mp-1078441
|
mp-1078441
|
Ba2UCu2Se5
|
# generated using pymatgen
data_Ba2UCu2Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39118942
_cell_length_b 7.39118942
_cell_length_c 9.76871010
_cell_angle_alpha 65.21943003
_cell_angle_beta 65.21943003
_cell_angle_gamma 33.36623586
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UCu2Se5
_chemical_formula_sum 'Ba2 U1 Cu2 Se5'
_cell_volume 263.91868541
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17449900 0.17449900 0.29947300 1
Ba Ba1 1 0.82550100 0.82550100 0.70052700 1
U U2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.55288400 0.55288400 0.70885000 1
Cu Cu4 1 0.44711600 0.44711600 0.29115000 1
Se Se5 1 0.14763200 0.14763200 0.69161900 1
Se Se6 1 0.85236800 0.85236800 0.30838100 1
Se Se7 1 0.38469300 0.38469300 0.93860000 1
Se Se8 1 0.61530700 0.61530700 0.06140000 1
Se Se9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba2UCu2Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.16014599
_cell_length_b 4.24370000
_cell_length_c 9.76871010
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.94846077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2UCu2Se5
_chemical_formula_sum 'Ba4 U2 Cu4 Se10'
_cell_volume 527.83737009
_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 0.82550100 0.00000000 0.29947300 1.0
Ba Ba1 1 0.17449900 0.00000000 0.70052700 1.0
Ba Ba2 1 0.32550100 0.50000000 0.29947300 1.0
Ba Ba3 1 0.67449900 0.50000000 0.70052700 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.94711600 0.50000000 0.70885000 1.0
Cu Cu7 1 0.05288400 0.50000000 0.29115000 1.0
Cu Cu8 1 0.44711600 0.00000000 0.70885000 1.0
Cu Cu9 1 0.55288400 0.00000000 0.29115000 1.0
Se Se10 1 0.85236800 0.00000000 0.69161900 1.0
Se Se11 1 0.14763200 0.00000000 0.30838100 1.0
Se Se12 1 0.11530700 0.50000000 0.93860000 1.0
Se Se13 1 0.88469300 0.50000000 0.06140000 1.0
Se Se14 1 0.00000000 0.50000000 0.50000000 1.0
Se Se15 1 0.35236800 0.50000000 0.69161900 1.0
Se Se16 1 0.64763200 0.50000000 0.30838100 1.0
Se Se17 1 0.61530700 0.00000000 0.93860000 1.0
Se Se18 1 0.38469300 0.00000000 0.06140000 1.0
Se Se19 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.2787417372839394,
2.37084870148362,
3.904944755778014
],
[
4.441613993882587,
4.37354138150703,
9.083945580859229
],
[
0,
0,
0
],
[
2.5803004044223123,
1.2502885223649733,
7.710732070262266
],
[
3.140055326744214,
5.494101560625676,
5.278158266374977
],
[
0.6313371221577665,
0.08846616471858863,
6.718425163844879
],
[
5.08901860900876,
6.6559239182720615,
6.270465172792364
],
[
2.0537092854602683,
1.9694563256944326,
9.999183158880127
],
[
3.6666464457062578,
4.774933757296217,
2.989707177757117
],
[
2.860177865583263,
3.372195041495324,
6.494445168318621
]
] |
[
[
4.135622168769691,
0,
0.9516401361114373
],
[
1.5847335623968348,
6.744390082990648,
2.5751704772675437
],
[
0,
0,
9.462079723258263
]
] |
[
56,
56,
92,
29,
29,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.506169
| 0
| 0
| 12
| 12
|
[
"Ba",
"Cu",
"Se",
"U"
] |
mp-1225816
|
mp-1225816
|
ErGa2Ni3
|
# generated using pymatgen
data_ErGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70205328
_cell_length_b 8.70205328
_cell_length_c 4.07280300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa2Ni3
_chemical_formula_sum 'Er3 Ga6 Ni9'
_cell_volume 267.09609325
_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
Er Er0 1 0.66666700 0.33333300 0.50000000 1
Er Er1 1 0.33333300 0.66666700 0.50000000 1
Er Er2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.48438800 0.48438800 0.00000000 1
Ga Ga4 1 0.51561200 0.00000000 0.00000000 1
Ga Ga5 1 0.00000000 0.51561200 0.00000000 1
Ga Ga6 1 0.72774200 0.72774200 0.50000000 1
Ga Ga7 1 0.27225800 0.00000000 0.50000000 1
Ga Ga8 1 0.00000000 0.27225800 0.50000000 1
Ni Ni9 1 0.82241500 0.19470600 0.00000000 1
Ni Ni10 1 0.80529400 0.62770900 0.00000000 1
Ni Ni11 1 0.37229100 0.17758500 0.00000000 1
Ni Ni12 1 0.19470600 0.82241500 0.00000000 1
Ni Ni13 1 0.62770900 0.80529400 0.00000000 1
Ni Ni14 1 0.17758500 0.37229100 0.00000000 1
Ni Ni15 1 0.29514900 0.29514900 0.50000000 1
Ni Ni16 1 0.70485100 0.00000000 0.50000000 1
Ni Ni17 1 0.00000000 0.70485100 0.50000000 1
|
# generated using pymatgen
data_ErGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70205328
_cell_length_b 8.70205328
_cell_length_c 4.07280300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa2Ni3
_chemical_formula_sum 'Er3 Ga6 Ni9'
_cell_volume 267.09607843
_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
Er Er0 1 0.66666667 0.33333333 0.50000000 1.0
Er Er1 1 0.33333333 0.66666667 0.50000000 1.0
Er Er2 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.48438800 0.48438800 0.00000000 1.0
Ga Ga4 1 0.51561200 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.51561200 0.00000000 1.0
Ga Ga6 1 0.72774200 0.72774200 0.50000000 1.0
Ga Ga7 1 0.27225800 0.00000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.27225800 0.50000000 1.0
Ni Ni9 1 0.82241500 0.19470600 0.00000000 1.0
Ni Ni10 1 0.80529400 0.62770900 0.00000000 1.0
Ni Ni11 1 0.37229100 0.17758500 0.00000000 1.0
Ni Ni12 1 0.19470600 0.82241500 0.00000000 1.0
Ni Ni13 1 0.62770900 0.80529400 0.00000000 1.0
Ni Ni14 1 0.17758500 0.37229100 0.00000000 1.0
Ni Ni15 1 0.29514900 0.29514900 0.50000000 1.0
Ni Ni16 1 0.70485100 0.00000000 0.50000000 1.0
Ni Ni17 1 0.00000000 0.70485100 0.50000000 1.0
|
[
[
2.036401500000001,
2.5120665400655495,
4.3510264006126835
],
[
2.036401500000002,
5.024133080131099,
-4.78774633028297e-7
],
[
0,
0,
0
],
[
1.4876879806076821e-15,
3.8857549585688336,
6.458611361803401
],
[
1.397597816867323e-15,
3.650444661627814,
2.1075847442272897
],
[
4.072803,
3.523631167905131e-17,
4.48688309580736
],
[
2.036401500000001,
2.051790636195499,
7.5174512735215435
],
[
2.0364015000000024,
5.484408984001148,
3.1664243064102666
],
[
2.0364015,
1.208944708755543e-16,
2.36920362190624
],
[
5.123834783445986e-16,
1.3383160095526208,
2.46701892426529
],
[
5.617824564831684e-16,
1.4673432832500088,
6.309528015472919
],
[
1.811119862647238e-15,
4.730540327394017,
4.276532262099841
],
[
4.072803000000003,
6.06885633694664,
1.9585009369718513
],
[
4.072803000000001,
2.8056592928026305,
-0.07449419446867028
],
[
4.072803000000003,
6.197883610644026,
-1.8840081788270786
],
[
2.0364015000000024,
5.311897838495227,
5.635227295572192
],
[
2.036401500000001,
2.22430178170142,
1.2842009498045792
],
[
2.0364015,
1.7942651848493152e-16,
6.133650956461279
]
] |
[
[
4.072803,
0,
2.493872578753869e-16
],
[
2.885285797475005e-15,
7.536199620196648,
-4.351027358161948
],
[
0,
0,
8.70205328
]
] |
[
68,
68,
68,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.561163
| 0
| 0
| 189
| 189
|
[
"Er",
"Ga",
"Ni"
] |
mp-13382
|
mp-13382
|
CeZnPd
|
# generated using pymatgen
data_CeZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35413412
_cell_length_b 7.35413412
_cell_length_c 3.99498200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000104
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnPd
_chemical_formula_sum 'Ce3 Zn3 Pd3'
_cell_volume 187.11497480
_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
Ce Ce0 1 0.00000000 0.41088900 0.00000000 1
Ce Ce1 1 0.58911100 0.58911100 0.00000000 1
Ce Ce2 1 0.41088900 0.00000000 0.00000000 1
Zn Zn3 1 0.00000000 0.75632400 0.50000000 1
Zn Zn4 1 0.24367600 0.24367600 0.50000000 1
Zn Zn5 1 0.75632400 0.00000000 0.50000000 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.66666700 0.33333300 0.50000000 1
Pd Pd8 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_CeZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35413412
_cell_length_b 7.35413412
_cell_length_c 3.99498200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnPd
_chemical_formula_sum 'Ce3 Zn3 Pd3'
_cell_volume 187.11497700
_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
Ce Ce0 1 0.00000000 0.41088900 0.00000000 1.0
Ce Ce1 1 0.58911100 0.58911100 0.00000000 1.0
Ce Ce2 1 0.41088900 0.00000000 0.00000000 1.0
Zn Zn3 1 0.00000000 0.75632400 0.50000000 1.0
Zn Zn4 1 0.24367600 0.24367600 0.50000000 1.0
Zn Zn5 1 0.75632400 0.00000000 0.50000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.50000000 1.0
Pd Pd8 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
3.994982000000002,
6.368866904013912,
-0.6553341299633154
],
[
3.9949820000000007,
2.616897353323372,
5.843267760284075
],
[
3.994982000000001,
3.75196955069054,
2.1662007208872502
],
[
1.997491000000002,
6.368866904013912,
1.885041189778885
],
[
1.9974910000000017,
4.816926892311418,
4.573080140346644
],
[
1.9974910000000001,
1.5519400117024942,
0.8960130210824807
],
[
0,
0,
0
],
[
1.9974910000000008,
2.122955634671305,
3.6770670985346685
],
[
1.9974910000000015,
4.245911269342609,
7.706933596207418e-8
]
] |
[
[
3.994982,
0,
2.4462209594756457e-16
],
[
2.4383644476339455e-15,
6.368866904013912,
-3.677066944395996
],
[
0,
0,
7.35413412
]
] |
[
58,
58,
58,
30,
30,
30,
46,
46,
46
] |
[
1,
1,
1
] | -0.639769
| 0
| 0
| 189
| 189
|
[
"Ce",
"Pd",
"Zn"
] |
mp-1068377
|
mp-1068377
|
CsEuCl3
|
# generated using pymatgen
data_CsEuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68284600
_cell_length_b 5.68284600
_cell_length_c 5.68284600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEuCl3
_chemical_formula_sum 'Cs1 Eu1 Cl3'
_cell_volume 183.52602641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Cl Cl2 1 0.50000000 0.50000000 0.00000000 1
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1
Cl Cl4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CsEuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68284600
_cell_length_b 5.68284600
_cell_length_c 5.68284600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsEuCl3
_chemical_formula_sum 'Cs1 Eu1 Cl3'
_cell_volume 183.52602641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl3 1 0.50000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.841423,
2.841423,
2.8414230000000003
],
[
2.841423,
2.841423,
3.4797395819736693e-16
],
[
2.841423,
0,
2.841423
],
[
-1.7398697909868347e-16,
2.841423,
2.841423
]
] |
[
[
5.682846,
0,
3.4797395819736693e-16
],
[
-3.4797395819736693e-16,
5.682846,
3.4797395819736693e-16
],
[
0,
0,
5.682846
]
] |
[
55,
63,
17,
17,
17
] |
[
1,
1,
1
] | -2.597398
| 0.7364
| 0.006628
| 221
| 221
|
[
"Cl",
"Cs",
"Eu"
] |
mp-1209723
|
mp-1209723
|
NpTl2F6
|
# generated using pymatgen
data_NpTl2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12085275
_cell_length_b 7.12085275
_cell_length_c 7.52813500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.43536885
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpTl2F6
_chemical_formula_sum 'Np2 Tl4 F12'
_cell_volume 329.12433607
_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
Np Np0 1 0.44536300 0.55463700 0.25000000 1
Np Np1 1 0.55463700 0.44536300 0.75000000 1
Tl Tl2 1 0.84490400 0.15509600 0.99787600 1
Tl Tl3 1 0.15509600 0.84490400 0.00212400 1
Tl Tl4 1 0.15509600 0.84490400 0.49787600 1
Tl Tl5 1 0.84490400 0.15509600 0.50212400 1
F F6 1 0.10678500 0.51019900 0.25000000 1
F F7 1 0.89321500 0.48980100 0.75000000 1
F F8 1 0.48980100 0.89321500 0.25000000 1
F F9 1 0.51019900 0.10678500 0.75000000 1
F F10 1 0.60047400 0.39952600 0.04247500 1
F F11 1 0.39952600 0.60047400 0.95752500 1
F F12 1 0.39952600 0.60047400 0.54247500 1
F F13 1 0.60047400 0.39952600 0.45752500 1
F F14 1 0.21813700 0.20101900 0.25000000 1
F F15 1 0.78186300 0.79898100 0.75000000 1
F F16 1 0.79898100 0.78186300 0.25000000 1
F F17 1 0.20101900 0.21813700 0.75000000 1
|
# generated using pymatgen
data_NpTl2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07394200
_cell_length_b 12.36064400
_cell_length_c 7.52813500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpTl2F6
_chemical_formula_sum 'Np4 Tl8 F24'
_cell_volume 658.24867225
_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
Np Np0 1 0.50000000 0.05463700 0.75000000 1.0
Np Np1 1 0.00000000 0.44536300 0.25000000 1.0
Np Np2 1 0.00000000 0.55463700 0.75000000 1.0
Np Np3 1 0.50000000 0.94536300 0.25000000 1.0
Tl Tl4 1 0.00000000 0.15509600 0.49787600 1.0
Tl Tl5 1 0.50000000 0.34490400 0.50212400 1.0
Tl Tl6 1 0.50000000 0.34490400 0.99787600 1.0
Tl Tl7 1 0.00000000 0.15509600 0.00212400 1.0
Tl Tl8 1 0.50000000 0.65509600 0.49787600 1.0
Tl Tl9 1 0.00000000 0.84490400 0.50212400 1.0
Tl Tl10 1 0.00000000 0.84490400 0.99787600 1.0
Tl Tl11 1 0.50000000 0.65509600 0.00212400 1.0
F F12 1 0.30849200 0.20170700 0.75000000 1.0
F F13 1 0.19150800 0.29829300 0.25000000 1.0
F F14 1 0.69150800 0.20170700 0.75000000 1.0
F F15 1 0.80849200 0.29829300 0.25000000 1.0
F F16 1 0.00000000 0.39952600 0.54247500 1.0
F F17 1 0.50000000 0.10047400 0.45752500 1.0
F F18 1 0.50000000 0.10047400 0.04247500 1.0
F F19 1 0.00000000 0.39952600 0.95752500 1.0
F F20 1 0.70957800 0.49144100 0.75000000 1.0
F F21 1 0.79042200 0.00855900 0.25000000 1.0
F F22 1 0.29042200 0.49144100 0.75000000 1.0
F F23 1 0.20957800 0.00855900 0.25000000 1.0
F F24 1 0.80849200 0.70170700 0.75000000 1.0
F F25 1 0.69150800 0.79829300 0.25000000 1.0
F F26 1 0.19150800 0.70170700 0.75000000 1.0
F F27 1 0.30849200 0.79829300 0.25000000 1.0
F F28 1 0.50000000 0.89952600 0.54247500 1.0
F F29 1 0.00000000 0.60047400 0.45752500 1.0
F F30 1 0.00000000 0.60047400 0.04247500 1.0
F F31 1 0.50000000 0.89952600 0.95752500 1.0
F F32 1 0.20957800 0.99144100 0.75000000 1.0
F F33 1 0.29042200 0.50855900 0.25000000 1.0
F F34 1 0.79042200 0.99144100 0.75000000 1.0
F F35 1 0.70957800 0.50855900 0.25000000 1.0
|
[
[
3.53697100026675,
0.6753485062878555,
5.646101250000001
],
[
-1.2034511455828044e-15,
5.504973494259898,
1.8820337500000022
],
[
-5.0106793775394e-16,
1.9170864419939087,
0.015989758740001393
],
[
3.536971000266749,
4.263235558553844,
7.512145241260002
],
[
3.536971000266749,
4.263235558553844,
3.780057258740002
],
[
-5.0106793775394e-16,
1.9170864419939087,
3.7480777412600004
],
[
4.891687484904919,
2.4932284195289705,
5.646101250000002
],
[
-1.3547164846381698,
3.687093581018782,
1.8820337500000013
],
[
2.1822545156285797,
2.493228419528971,
5.646101250000001
],
[
1.354716484638169,
3.6870935810187824,
1.8820337500000013
],
[
-8.549874630687257e-16,
4.938398655181683,
7.208377465875
],
[
3.536971000266749,
1.2419233453660694,
0.3197575341250024
],
[
3.536971000266749,
1.2419233453660694,
3.444309965875001
],
[
-8.549874630687257e-16,
4.938398655181683,
4.0838250341250015
],
[
2.0544283836789385,
6.074527248542376,
5.646101250000002
],
[
1.4825426165878104,
0.1057947520053772,
1.8820337500000004
],
[
-2.054428383678941,
6.074527248542376,
5.646101250000001
],
[
5.59139938394569,
0.10579475200537658,
1.8820337500000015
]
] |
[
[
7.0739420005335,
0,
2.0038846781864156e-15
],
[
-3.536971000266752,
6.180322000547752,
4.360264763743564e-16
],
[
0,
0,
7.528135
]
] |
[
93,
93,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.059446
| 0
| 0
| 63
| 63
|
[
"F",
"Np",
"Tl"
] |
mp-571133
|
mp-571133
|
NbSe2
|
# generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49317363
_cell_length_b 3.49317363
_cell_length_c 28.21533400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999305
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb4 Se8'
_cell_volume 298.16468548
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.00000000 0.00000000 0.25029100 1
Nb Nb2 1 0.33333300 0.66666700 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.74970900 1
Se Se4 1 0.33333300 0.66666700 0.94030500 1
Se Se5 1 0.66666700 0.33333300 0.68989900 1
Se Se6 1 0.66666700 0.33333300 0.31010100 1
Se Se7 1 0.33333300 0.66666700 0.05969500 1
Se Se8 1 0.66666700 0.33333300 0.80940600 1
Se Se9 1 0.66666700 0.33333300 0.19059400 1
Se Se10 1 0.00000000 0.00000000 0.44025400 1
Se Se11 1 0.00000000 0.00000000 0.55974600 1
|
# generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49317363
_cell_length_b 3.49317363
_cell_length_c 28.21533400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb4 Se8'
_cell_volume 298.16466409
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.25029100 1.0
Nb Nb2 1 0.33333333 0.66666667 0.50000000 1.0
Nb Nb3 1 0.00000000 0.00000000 0.74970900 1.0
Se Se4 1 0.33333333 0.66666667 0.94030500 1.0
Se Se5 1 0.66666667 0.33333333 0.68989900 1.0
Se Se6 1 0.66666667 0.33333333 0.31010100 1.0
Se Se7 1 0.33333333 0.66666667 0.05969500 1.0
Se Se8 1 0.66666667 0.33333333 0.80940600 1.0
Se Se9 1 0.66666667 0.33333333 0.19059400 1.0
Se Se10 1 0.00000000 0.00000000 0.44025400 1.0
Se Se11 1 0.00000000 0.00000000 0.55974600 1.0
|
[
[
0,
0,
0
],
[
0,
0,
21.153289837805996
],
[
1.7465869984775675,
1.0083923324930242,
14.107667
],
[
0,
0,
7.062044162194001
],
[
1.7465869984775675,
1.0083923324930242,
1.684314363129999
],
[
3.888306714770239e-16,
2.0167846649860492,
8.749603288733995
],
[
3.888306714770239e-16,
2.0167846649860492,
19.465730711265998
],
[
1.7465869984775675,
1.0083923324930242,
26.53101963687
],
[
3.888306714770239e-16,
2.0167846649860492,
5.377673368395998
],
[
3.888306714770239e-16,
2.0167846649860492,
22.837660631604
],
[
0,
0,
15.793420345164002
],
[
0,
0,
12.421913654836
]
] |
[
[
3.4931739969551336,
0,
9.895356578000887e-16
],
[
-1.7465869984775664,
3.025176997479073,
2.13895195242272e-16
],
[
0,
0,
28.215334
]
] |
[
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.156004
| 0
| 0
| 187
| 187
|
[
"Nb",
"Se"
] |
mp-977538
|
mp-977538
|
ErZnRh2
|
# generated using pymatgen
data_ErZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55470247
_cell_length_b 4.55470247
_cell_length_c 4.55470247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnRh2
_chemical_formula_sum 'Er1 Zn1 Rh2'
_cell_volume 66.81362552
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ErZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44132201
_cell_length_b 6.44132201
_cell_length_c 6.44132201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnRh2
_chemical_formula_sum 'Er4 Zn4 Rh8'
_cell_volume 267.25450277
_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 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6296586971331535,
1.8594494969490332,
4.554702469999999
],
[
0,
0,
0
],
[
3.9444880456997296,
2.789174245423551,
6.832053704999998
],
[
1.314829348566576,
0.9297247484745165,
2.2773512349999994
]
] |
[
[
3.94448804569973,
0,
2.2773512349999994
],
[
1.3148293485665759,
3.718898993898069,
2.2773512349999994
],
[
0,
0,
4.55470247
]
] |
[
68,
30,
45,
45
] |
[
1,
1,
1
] | -0.6964
| 0
| 0
| 225
| 225
|
[
"Er",
"Rh",
"Zn"
] |
mp-1070356
|
mp-1070356
|
Rb2Te2Pd
|
# generated using pymatgen
data_Rb2Te2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09971642
_cell_length_b 7.09971642
_cell_length_c 7.09971642
_cell_angle_alpha 146.21329471
_cell_angle_beta 109.66100231
_cell_angle_gamma 80.35355795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te2Pd
_chemical_formula_sum 'Rb2 Te2 Pd1'
_cell_volume 183.06777584
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69700300 0.19700300 0.50000000 1
Rb Rb1 1 0.30299700 0.80299700 0.50000000 1
Te Te2 1 0.21158000 0.50000000 0.71158000 1
Te Te3 1 0.78842000 0.50000000 0.28842000 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Rb2Te2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12623000
_cell_length_b 8.17883400
_cell_length_c 10.84918400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Te2Pd
_chemical_formula_sum 'Rb4 Te4 Pd2'
_cell_volume 366.13555137
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.00000000 0.30299700 1.0
Rb Rb1 1 0.50000000 0.00000000 0.69700300 1.0
Rb Rb2 1 0.00000000 0.50000000 0.80299700 1.0
Rb Rb3 1 0.00000000 0.50000000 0.19700300 1.0
Te Te4 1 0.00000000 0.28842000 0.50000000 1.0
Te Te5 1 0.00000000 0.71158000 0.50000000 1.0
Te Te6 1 0.50000000 0.78842000 0.00000000 1.0
Te Te7 1 0.50000000 0.21158000 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.2113025497468384,
1.9788513029448516,
3.1111866778200135
],
[
4.167579413345256,
4.552075745655801,
7.57630648503416
],
[
2.276795628837814,
1.381813544942926,
6.70248908737179
],
[
3.1020863342542793,
5.149113503657727,
3.985004075482382
],
[
0,
0,
0
]
] |
[
[
3.948172051476282,
0,
1.1990460596384034
],
[
1.4307099116158115,
6.530927048600653,
2.3887306836640807
],
[
0,
0,
7.099716419551688
]
] |
[
37,
37,
52,
52,
46
] |
[
1,
1,
1
] | -0.967251
| 0.7245
| 0
| 71
| 71
|
[
"Pd",
"Rb",
"Te"
] |
mp-28505
|
mp-28505
|
Ba(AlTe2)2
|
# generated using pymatgen
data_Ba(AlTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69907400
_cell_length_b 8.69907400
_cell_length_c 6.75536500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AlTe2)2
_chemical_formula_sum 'Ba2 Al4 Te8'
_cell_volume 511.20473750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Al Al4 1 0.00000000 0.50000000 0.00000000 1
Al Al5 1 0.50000000 0.00000000 0.00000000 1
Te Te6 1 0.66678400 0.83321600 0.25017000 1
Te Te7 1 0.33321600 0.16678400 0.25017000 1
Te Te8 1 0.83321600 0.66678400 0.74983000 1
Te Te9 1 0.66678400 0.16678400 0.74983000 1
Te Te10 1 0.33321600 0.83321600 0.74983000 1
Te Te11 1 0.16678400 0.33321600 0.74983000 1
Te Te12 1 0.16678400 0.66678400 0.25017000 1
Te Te13 1 0.83321600 0.33321600 0.25017000 1
|
# generated using pymatgen
data_Ba(AlTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69907400
_cell_length_b 8.69907400
_cell_length_c 6.75536500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(AlTe2)2
_chemical_formula_sum 'Ba2 Al4 Te8'
_cell_volume 511.20473750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.00000000 1.0
Al Al2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.50000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.00000000 1.0
Te Te6 1 0.83321600 0.66678400 0.25017000 1.0
Te Te7 1 0.16678400 0.33321600 0.25017000 1.0
Te Te8 1 0.66678400 0.83321600 0.74983000 1.0
Te Te9 1 0.16678400 0.66678400 0.74983000 1.0
Te Te10 1 0.83321600 0.33321600 0.74983000 1.0
Te Te11 1 0.33321600 0.16678400 0.74983000 1.0
Te Te12 1 0.66678400 0.16678400 0.25017000 1.0
Te Te13 1 0.33321600 0.83321600 0.25017000 1.0
|
[
[
-2.6633232824114903e-16,
4.349537,
4.349537
],
[
0,
0,
0
],
[
3.3776824999999997,
4.349537,
4.731557313492005e-16
],
[
3.3776825,
2.854166874248411e-32,
4.349537
],
[
8.556274387676581e-35,
2.854166874248411e-32,
4.349537
],
[
-2.6633232824114903e-16,
4.349537,
2.6633232824114903e-16
],
[
1.6899896620499992,
5.800403358016,
7.248207641984
],
[
1.68998966205,
2.898670641984,
1.4508663580160002
],
[
5.065375337949999,
7.248207641983999,
5.800403358016001
],
[
5.06537533795,
5.800403358016,
1.4508663580160004
],
[
5.065375337949999,
2.898670641984,
7.248207641984
],
[
5.06537533795,
1.4508663580159997,
2.8986706419840003
],
[
1.6899896620500001,
1.4508663580159995,
5.800403358016
],
[
1.6899896620499997,
7.248207641983999,
2.8986706419840007
]
] |
[
[
6.755365,
0,
4.13646806216103e-16
],
[
-5.326646564822981e-16,
8.699074,
5.326646564822981e-16
],
[
0,
0,
8.699074
]
] |
[
56,
56,
13,
13,
13,
13,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.140494
| 1.5444
| 0
| 125
| 125
|
[
"Al",
"Ba",
"Te"
] |
mp-1039086
|
mp-1039086
|
Ca5Mg
|
# generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43654687
_cell_length_b 7.43654687
_cell_length_c 8.83748004
_cell_angle_alpha 74.81988683
_cell_angle_beta 74.81988683
_cell_angle_gamma 29.75430184
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca5 Mg1'
_cell_volume 233.47691873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00524900 0.00524900 0.01421200 1
Ca Ca1 1 0.32499800 0.32499800 0.33028200 1
Ca Ca2 1 0.95129100 0.95129100 0.59369000 1
Ca Ca3 1 0.66667600 0.66667600 0.66345200 1
Ca Ca4 1 0.27362900 0.27362900 0.95443100 1
Mg Mg5 1 0.61149100 0.61149100 0.27726500 1
|
# generated using pymatgen
data_Ca5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.37452600
_cell_length_b 3.81862800
_cell_length_c 8.83748004
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.71999551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Mg
_chemical_formula_sum 'Ca10 Mg2'
_cell_volume 466.95383705
_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 0.50524900 0.50000000 0.98578800 1.0
Ca Ca1 1 0.82499800 0.50000000 0.66971800 1.0
Ca Ca2 1 0.95129100 0.00000000 0.40631000 1.0
Ca Ca3 1 0.66666667 0.00000000 0.33654800 1.0
Ca Ca4 1 0.77362900 0.50000000 0.04556900 1.0
Ca Ca5 1 0.00524900 0.00000000 0.98578800 1.0
Ca Ca6 1 0.32499800 0.00000000 0.66971800 1.0
Ca Ca7 1 0.45129100 0.50000000 0.40631000 1.0
Ca Ca8 1 0.16666667 0.50000000 0.33654800 1.0
Ca Ca9 1 0.27362900 0.00000000 0.04556900 1.0
Mg Mg10 1 0.61149100 0.00000000 0.72273500 1.0
Mg Mg11 1 0.11149100 0.50000000 0.72273500 1.0
|
[
[
1.909313999344212,
6.845809829498338,
-1.8012502115667908
],
[
1.909313999344211,
2.4214815367363958,
2.2373008943066215
],
[
5.83548023459625e-16,
0.6739805497816772,
5.05702231664322
],
[
1.2851012108256393e-15,
4.612293072338975,
4.565049713974085
],
[
1.9093139993442105,
3.132268185235337,
7.553144426621879
],
[
1.4617344409000408e-15,
5.3757521077240265,
0.9372436360478587
]
] |
[
[
3.81862799868842,
0,
2.3382352778641185e-16
],
[
-1.9093139993442083,
6.91843960850846,
-1.9472911402859934
],
[
0,
0,
8.83748004
]
] |
[
20,
20,
20,
20,
20,
12
] |
[
1,
1,
1
] | 0.016088
| 0
| 0.042609
| 8
| 8
|
[
"Ca",
"Mg"
] |
mp-1224006
|
mp-1224006
|
HoCuPbS3
|
# generated using pymatgen
data_HoCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85098304
_cell_length_b 6.85098304
_cell_length_c 10.22844800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.49012632
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuPbS3
_chemical_formula_sum 'Ho2 Cu2 Pb2 S6'
_cell_volume 265.04405950
_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 0.99714300 0.00285700 0.49864400 1
Ho Ho1 1 0.00285700 0.99714300 0.99864400 1
Cu Cu2 1 0.46616000 0.53384000 0.24958500 1
Cu Cu3 1 0.53384000 0.46616000 0.74958500 1
Pb Pb4 1 0.74827500 0.25172500 0.22658100 1
Pb Pb5 1 0.25172500 0.74827500 0.72658100 1
S S6 1 0.07326200 0.92673800 0.25029600 1
S S7 1 0.92673800 0.07326200 0.75029600 1
S S8 1 0.36256800 0.63743200 0.43490400 1
S S9 1 0.63681600 0.36318400 0.56479000 1
S S10 1 0.36318400 0.63681600 0.06479000 1
S S11 1 0.63743200 0.36256800 0.93490400 1
|
# generated using pymatgen
data_HoCuPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94998600
_cell_length_b 13.12027001
_cell_length_c 10.22844800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuPbS3
_chemical_formula_sum 'Ho4 Cu4 Pb4 S12'
_cell_volume 530.08811945
_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 0.00000000 0.00285700 0.50135600 1.0
Ho Ho1 1 0.50000000 0.49714300 0.00135600 1.0
Ho Ho2 1 0.50000000 0.50285700 0.50135600 1.0
Ho Ho3 1 0.00000000 0.99714300 0.00135600 1.0
Cu Cu4 1 0.50000000 0.03384000 0.75041500 1.0
Cu Cu5 1 0.00000000 0.46616000 0.25041500 1.0
Cu Cu6 1 0.00000000 0.53384000 0.75041500 1.0
Cu Cu7 1 0.50000000 0.96616000 0.25041500 1.0
Pb Pb8 1 0.00000000 0.25172500 0.77341900 1.0
Pb Pb9 1 0.50000000 0.24827500 0.27341900 1.0
Pb Pb10 1 0.50000000 0.75172500 0.77341900 1.0
Pb Pb11 1 0.00000000 0.74827500 0.27341900 1.0
S S12 1 0.50000000 0.42673800 0.74970400 1.0
S S13 1 0.00000000 0.07326200 0.24970400 1.0
S S14 1 0.50000000 0.13743200 0.56509600 1.0
S S15 1 0.00000000 0.36318400 0.43521000 1.0
S S16 1 0.50000000 0.13681600 0.93521000 1.0
S S17 1 0.00000000 0.36256800 0.06509600 1.0
S S18 1 0.00000000 0.92673800 0.74970400 1.0
S S19 1 0.50000000 0.57326200 0.24970400 1.0
S S20 1 0.00000000 0.63743200 0.56509600 1.0
S S21 1 0.50000000 0.86318400 0.43521000 1.0
S S22 1 0.00000000 0.63681600 0.93521000 1.0
S S23 1 0.50000000 0.86256800 0.06509600 1.0
|
[
[
2.2634067983467085e-16,
0.03748461140883479,
5.128093775487999
],
[
1.9749930007200496,
6.52265039188755,
0.013869775488001777
],
[
1.9749930007200496,
0.44398993702309886,
7.67558080592
],
[
1.548679670024391e-15,
6.116145066273286,
2.5613568059200014
],
[
1.0014141786367668e-15,
3.302699967409565,
7.910876023712
],
[
1.9749930007200498,
3.2574350358868203,
2.7966520237120007
],
[
1.9749930007200505,
5.598917782073385,
7.668308379392001
],
[
8.045524266169787e-16,
0.9612172212229995,
2.5540843793920005
],
[
1.9749930007200496,
1.8031449475460577,
5.780055051008001
],
[
7.89145133821503e-16,
4.765072142074388,
4.45152285408
],
[
1.9749930007200496,
1.7950628612219968,
9.56574685408
],
[
1.22307357304207e-15,
4.756990055750328,
0.6658310510080011
]
] |
[
[
3.9499860014400987,
0,
1.1189399668161945e-15
],
[
-1.9749930007200482,
6.560135003296385,
4.1950172254744017e-16
],
[
0,
0,
10.228448
]
] |
[
67,
67,
29,
29,
82,
82,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.352003
| 1.6288
| 0
| 36
| 36
|
[
"Cu",
"Ho",
"Pb",
"S"
] |
mp-1078638
|
mp-1078638
|
Ca
|
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56137800
_cell_length_b 4.56137800
_cell_length_c 16.03135200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca8
_cell_volume 333.55102316
_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
Ca Ca0 1 0.00713000 0.48339300 0.68758700 1
Ca Ca1 1 0.99287000 0.51660700 0.18758700 1
Ca Ca2 1 0.98339300 0.49287000 0.43758700 1
Ca Ca3 1 0.01660700 0.50713000 0.93758700 1
Ca Ca4 1 0.51660700 0.99287000 0.81241300 1
Ca Ca5 1 0.48339300 0.00713000 0.31241300 1
Ca Ca6 1 0.49287000 0.98339300 0.56241300 1
Ca Ca7 1 0.50713000 0.01660700 0.06241300 1
|
# generated using pymatgen
data_Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56137800
_cell_length_b 4.56137800
_cell_length_c 16.03135200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca
_chemical_formula_sum Ca8
_cell_volume 333.55102316
_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
Ca Ca0 1 0.00713000 0.48339300 0.68758700 1.0
Ca Ca1 1 0.99287000 0.51660700 0.18758700 1.0
Ca Ca2 1 0.98339300 0.49287000 0.43758700 1.0
Ca Ca3 1 0.01660700 0.50713000 0.93758700 1.0
Ca Ca4 1 0.51660700 0.99287000 0.81241300 1.0
Ca Ca5 1 0.48339300 0.00713000 0.31241300 1.0
Ca Ca6 1 0.49287000 0.98339300 0.56241300 1.0
Ca Ca7 1 0.50713000 0.01660700 0.06241300 1.0
|
[
[
0.03252262513999987,
2.2049381955540004,
11.022949227623998
],
[
4.528855374860001,
2.3564398044460004,
3.007273227624
],
[
4.485627195554001,
2.2481663748600003,
7.015111227624
],
[
0.07575080444599987,
2.31321162514,
15.030787227623998
],
[
2.356439804446,
4.528855374860001,
13.024078772375999
],
[
2.2049381955540004,
0.032522625140000004,
5.008402772376
],
[
2.24816637486,
4.485627195554001,
9.016240772376
],
[
2.31321162514,
0.075750804446,
1.000564772376
]
] |
[
[
4.561378,
0,
2.793038483700578e-16
],
[
-2.793038483700578e-16,
4.561378,
2.793038483700578e-16
],
[
0,
0,
16.031352
]
] |
[
20,
20,
20,
20,
20,
20,
20,
20
] |
[
1,
1,
1
] | 0.019152
| 0
| 0.019152
| 92
| 92
|
[
"Ca"
] |
mp-999454
|
mp-999454
|
NaVS2
|
# generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54919386
_cell_length_b 3.54919386
_cell_length_c 6.68804700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999730
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na1 V1 S2'
_cell_volume 72.96076885
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.66666700 0.33333300 0.79795800 1
S S3 1 0.33333300 0.66666700 0.20204200 1
|
# generated using pymatgen
data_NaVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54919386
_cell_length_b 3.54919386
_cell_length_c 6.68804700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na1 V1 S2'
_cell_volume 72.96076705
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
V V1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.66666667 0.33333333 0.79795800 1.0
S S3 1 0.33333333 0.66666667 0.20204200 1.0
|
[
[
0,
0,
3.3440235
],
[
0,
0,
0
],
[
2.3872777810706095e-16,
2.0491280026018632,
1.3512663919740002
],
[
1.7745970024221622,
1.0245640013009316,
5.336780608026
]
] |
[
[
3.549194004844324,
0,
1.0054048344872265e-15
],
[
-1.7745970024221616,
3.0736920039027944,
2.1732544501012193e-16
],
[
0,
0,
6.688047
]
] |
[
11,
23,
16,
16
] |
[
1,
1,
1
] | -1.259825
| 0
| 0.023968
| 164
| 164
|
[
"Na",
"S",
"V"
] |
mp-1217970
|
mp-1217970
|
SrSiNi
|
# generated using pymatgen
data_SrSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98501506
_cell_length_b 3.98501506
_cell_length_c 4.75598300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998432
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSiNi
_chemical_formula_sum 'Sr1 Si1 Ni1'
_cell_volume 65.40800861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Si Si1 1 0.66666700 0.33333300 0.50000000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_SrSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98501506
_cell_length_b 3.98501506
_cell_length_c 4.75598300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSiNi
_chemical_formula_sum 'Sr1 Si1 Ni1'
_cell_volume 65.40799842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333333 0.66666667 0.00000000 1.0
Si Si1 1 0.66666667 0.33333333 0.50000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9925080022304775,
1.1503746679270441,
4.7559830000000005
],
[
7.398714234692988e-16,
2.3007493358540887,
2.3779915000000003
],
[
0,
0,
2.3779915
]
] |
[
[
3.9850160044609533,
0,
1.1288631590511632e-15
],
[
-1.992508002230476,
3.4511240037811333,
2.4401179688914986e-16
],
[
0,
0,
4.755983
]
] |
[
38,
14,
28
] |
[
1,
1,
1
] | -0.395623
| 0
| 0.037166
| 187
| 187
|
[
"Ni",
"Si",
"Sr"
] |
mp-1224739
|
mp-1224739
|
GdDy3Ni4
|
# generated using pymatgen
data_GdDy3Ni4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19259600
_cell_length_b 5.46988300
_cell_length_c 7.13140419
_cell_angle_alpha 89.98691214
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdDy3Ni4
_chemical_formula_sum 'Gd1 Dy3 Ni4'
_cell_volume 163.54455630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63416400 0.32068500 1
Dy Dy1 1 0.00000000 0.86619200 0.82006300 1
Dy Dy2 1 0.50000000 0.36535300 0.68095100 1
Dy Dy3 1 0.50000000 0.13417300 0.17912700 1
Ni Ni4 1 0.00000000 0.12586800 0.46258300 1
Ni Ni5 1 0.00000000 0.37350600 0.96097900 1
Ni Ni6 1 0.50000000 0.87546600 0.53943700 1
Ni Ni7 1 0.50000000 0.62527700 0.03617500 1
|
# generated using pymatgen
data_GdDy3Ni4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46988300
_cell_length_b 4.19259600
_cell_length_c 7.13140419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01308786
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdDy3Ni4
_chemical_formula_sum 'Gd1 Dy3 Ni4'
_cell_volume 163.54455639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36583600 0.00000000 0.32068500 1.0
Dy Dy1 1 0.13380800 0.00000000 0.82006300 1.0
Dy Dy2 1 0.63464700 0.50000000 0.68095100 1.0
Dy Dy3 1 0.86582700 0.50000000 0.17912700 1.0
Ni Ni4 1 0.87413200 0.00000000 0.46258300 1.0
Ni Ni5 1 0.62649400 0.00000000 0.96097900 1.0
Ni Ni6 1 0.12453400 0.50000000 0.53943700 1.0
Ni Ni7 1 0.37472300 0.50000000 0.03617500 1.0
|
[
[
-2.124029118240031e-16,
3.4688027923134457,
2.2877267182944383
],
[
-2.901169145499538e-16,
4.737968771925824,
5.849282990717432
],
[
2.096298,
1.998438111561196,
4.856593310314391
],
[
2.096298,
0.7339105926118038,
1.277594682788847
],
[
-4.215743830533368e-17,
0.6884832154819712,
3.299023612063945
],
[
-1.2509975650421045e-16,
2.04303406649672,
6.853596349718597
],
[
2.0962979999999996,
4.788696465544375,
3.84803714603147
],
[
2.096298,
3.420191943360668,
0.2587598082034565
]
] |
[
[
4.192596,
0,
2.5672246357589984e-16
],
[
-3.349337266448476e-16,
5.469882857294715,
0.0012494648455106815
],
[
0,
0,
7.13140419
]
] |
[
64,
66,
66,
66,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.442364
| 0
| 0.000858
| 6
| 6
|
[
"Dy",
"Gd",
"Ni"
] |
mp-1080405
|
mp-1080405
|
DySnGe
|
# generated using pymatgen
data_DySnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44012983
_cell_length_b 8.44012983
_cell_length_c 4.11724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.80797054
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnGe
_chemical_formula_sum 'Dy2 Sn2 Ge2'
_cell_volume 143.05114323
_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 0.90538100 0.09461900 0.75000000 1
Dy Dy1 1 0.09461900 0.90538100 0.25000000 1
Sn Sn2 1 0.25052200 0.74947800 0.75000000 1
Sn Sn3 1 0.74947800 0.25052200 0.25000000 1
Ge Ge4 1 0.55365500 0.44634500 0.75000000 1
Ge Ge5 1 0.44634500 0.55365500 0.25000000 1
|
# generated using pymatgen
data_DySnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25386000
_cell_length_b 16.33547799
_cell_length_c 4.11724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnGe
_chemical_formula_sum 'Dy4 Sn4 Ge4'
_cell_volume 286.10228622
_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 0.00000000 0.09461900 0.25000000 1.0
Dy Dy1 1 0.50000000 0.40538100 0.75000000 1.0
Dy Dy2 1 0.50000000 0.59461900 0.25000000 1.0
Dy Dy3 1 0.00000000 0.90538100 0.75000000 1.0
Sn Sn4 1 0.50000000 0.24947800 0.25000000 1.0
Sn Sn5 1 0.00000000 0.25052200 0.75000000 1.0
Sn Sn6 1 0.00000000 0.74947800 0.25000000 1.0
Sn Sn7 1 0.50000000 0.75052200 0.75000000 1.0
Ge Ge8 1 0.00000000 0.44634500 0.25000000 1.0
Ge Ge9 1 0.50000000 0.05365500 0.75000000 1.0
Ge Ge10 1 0.50000000 0.94634500 0.25000000 1.0
Ge Ge11 1 0.00000000 0.55365500 0.75000000 1.0
|
[
[
1.02931025,
0.38950610609971736,
1.4957634778856552
],
[
3.0879307500000004,
3.7270677966018217,
5.872384922550677
],
[
1.0293102500000004,
3.085281575448943,
3.4078269215909605
],
[
3.08793075,
1.031292327252595,
3.9603214788453713
],
[
1.0293102500000002,
1.8374121786013184,
7.055945946764104
],
[
3.0879307500000004,
2.27916172410022,
0.3122024536722271
]
] |
[
[
4.117241,
0,
2.5210830059841236e-16
],
[
6.619955732002089e-16,
4.116573902701538,
-1.0719814295636687
],
[
0,
0,
8.44012983
]
] |
[
66,
66,
50,
50,
32,
32
] |
[
1,
1,
1
] | -0.626915
| 0
| 0
| 63
| 63
|
[
"Dy",
"Ge",
"Sn"
] |
mp-1206033
|
mp-1206033
|
VNiO3
|
# generated using pymatgen
data_VNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97597500
_cell_length_b 5.10328914
_cell_length_c 5.43285379
_cell_angle_alpha 62.24145115
_cell_angle_beta 63.85920922
_cell_angle_gamma 60.87878473
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNiO3
_chemical_formula_sum 'V2 Ni2 O6'
_cell_volume 102.48717837
_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 0.64803000 0.65974200 0.04793900 1
V V1 1 0.35197000 0.34025800 0.95206100 1
Ni Ni2 1 0.85143500 0.85237400 0.44382500 1
Ni Ni3 1 0.14856500 0.14762600 0.55617500 1
O O4 1 0.26943600 0.93888000 0.23742300 1
O O5 1 0.73056400 0.06112000 0.76257700 1
O O6 1 0.45569400 0.73104900 0.76285900 1
O O7 1 0.54430600 0.26895100 0.23714100 1
O O8 1 0.93031100 0.55692800 0.23860300 1
O O9 1 0.06968900 0.44307200 0.76139700 1
|
# generated using pymatgen
data_VNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97597500
_cell_length_b 5.10328914
_cell_length_c 5.43285379
_cell_angle_alpha 62.24145115
_cell_angle_beta 63.85920922
_cell_angle_gamma 60.87878473
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNiO3
_chemical_formula_sum 'V2 Ni2 O6'
_cell_volume 102.48717829
_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 0.64803000 0.65974200 0.04793900 1.0
V V1 1 0.35197000 0.34025800 0.95206100 1.0
Ni Ni2 1 0.85143500 0.85237400 0.44382500 1.0
Ni Ni3 1 0.14856500 0.14762600 0.55617500 1.0
O O4 1 0.26943600 0.93888000 0.23742300 1.0
O O5 1 0.73056400 0.06112000 0.76257700 1.0
O O6 1 0.45569400 0.73104900 0.76285900 1.0
O O7 1 0.54430600 0.26895100 0.23714100 1.0
O O8 1 0.93031100 0.55692800 0.23860300 1.0
O O9 1 0.06968900 0.44307200 0.76139700 1.0
|
[
[
3.9503644433952894,
2.786117290510782,
3.249227086459886
],
[
2.1166768908807665,
1.4369233685813814,
6.7527731412104055
],
[
5.167193774330837,
3.5996100587530235,
6.303799382666262
],
[
0.8998475599452186,
0.6234306003391397,
3.698200845004029
],
[
2.7058153300466783,
3.96492841400845,
4.112137835381218
],
[
3.361226004229377,
0.258112245083713,
5.889862392289072
],
[
3.2052928557745863,
3.0872496507886664,
6.881108628908495
],
[
2.8617484785014686,
1.1357910083034963,
3.1208915987617956
],
[
5.046808222847288,
2.3519295881868802,
4.659550992615092
],
[
1.020233111428768,
1.871111070905283,
5.3424492350551995
]
] |
[
[
4.4670031218121675,
0,
2.192307074829014
],
[
1.6000382124638879,
4.223040659092163,
2.376839362841277
],
[
0,
0,
5.43285379
]
] |
[
23,
23,
28,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.970647
| 0
| 0.004752
| 2
| 2
|
[
"Ni",
"O",
"V"
] |
mp-1105834
|
mp-1105834
|
Dy(Ni2B)6
|
# generated using pymatgen
data_Dy(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00350851
_cell_length_b 6.00350851
_cell_length_c 6.00350830
_cell_angle_alpha 104.32091900
_cell_angle_beta 104.32091900
_cell_angle_gamma 104.32092270
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(Ni2B)6
_chemical_formula_sum 'Dy1 Ni12 B6'
_cell_volume 191.85667782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Ni Ni1 1 0.86950900 0.13049100 0.50000000 1
Ni Ni2 1 0.13049100 0.50000000 0.86950900 1
Ni Ni3 1 0.50000000 0.86950900 0.13049100 1
Ni Ni4 1 0.86950900 0.50000000 0.13049100 1
Ni Ni5 1 0.50000000 0.13049100 0.86950900 1
Ni Ni6 1 0.13049100 0.86950900 0.50000000 1
Ni Ni7 1 0.81217400 0.54647700 0.54647700 1
Ni Ni8 1 0.54647700 0.54647700 0.81217400 1
Ni Ni9 1 0.54647700 0.81217400 0.54647700 1
Ni Ni10 1 0.18782600 0.45352300 0.45352300 1
Ni Ni11 1 0.45352300 0.45352300 0.18782600 1
Ni Ni12 1 0.45352300 0.18782600 0.45352300 1
B B13 1 0.33296400 0.76628900 0.76628900 1
B B14 1 0.76628900 0.76628900 0.33296400 1
B B15 1 0.76628900 0.33296400 0.76628900 1
B B16 1 0.66703600 0.23371100 0.23371100 1
B B17 1 0.23371100 0.23371100 0.66703600 1
B B18 1 0.23371100 0.66703600 0.23371100 1
|
# generated using pymatgen
data_Dy(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48232380
_cell_length_b 9.48232380
_cell_length_c 7.39159200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(Ni2B)6
_chemical_formula_sum 'Dy3 Ni36 B18'
_cell_volume 575.57004202
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.33333333 1.0
Dy Dy2 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni3 1 0.36950900 0.00000000 0.50000000 1.0
Ni Ni4 1 0.63049100 0.63049100 0.50000000 1.0
Ni Ni5 1 0.00000000 0.36950900 0.50000000 1.0
Ni Ni6 1 0.36950900 0.36950900 0.50000000 1.0
Ni Ni7 1 0.00000000 0.63049100 0.50000000 1.0
Ni Ni8 1 0.63049100 0.00000000 0.50000000 1.0
Ni Ni9 1 0.17713133 0.08856567 0.63504267 1.0
Ni Ni10 1 0.91143433 0.82286867 0.63504267 1.0
Ni Ni11 1 0.91143433 0.08856567 0.63504267 1.0
Ni Ni12 1 0.82286867 0.91143433 0.36495733 1.0
Ni Ni13 1 0.08856567 0.17713133 0.36495733 1.0
Ni Ni14 1 0.08856567 0.91143433 0.36495733 1.0
Ni Ni15 1 0.03617567 0.33333333 0.83333333 1.0
Ni Ni16 1 0.29715767 0.96382433 0.83333333 1.0
Ni Ni17 1 0.66666667 0.70284233 0.83333333 1.0
Ni Ni18 1 0.03617567 0.70284233 0.83333333 1.0
Ni Ni19 1 0.66666667 0.96382433 0.83333333 1.0
Ni Ni20 1 0.29715767 0.33333333 0.83333333 1.0
Ni Ni21 1 0.84379800 0.42189900 0.96837600 1.0
Ni Ni22 1 0.57810100 0.15620200 0.96837600 1.0
Ni Ni23 1 0.57810100 0.42189900 0.96837600 1.0
Ni Ni24 1 0.48953533 0.24476767 0.69829067 1.0
Ni Ni25 1 0.75523233 0.51046467 0.69829067 1.0
Ni Ni26 1 0.75523233 0.24476767 0.69829067 1.0
Ni Ni27 1 0.70284233 0.66666667 0.16666667 1.0
Ni Ni28 1 0.96382433 0.29715767 0.16666667 1.0
Ni Ni29 1 0.33333333 0.03617567 0.16666667 1.0
Ni Ni30 1 0.70284233 0.03617567 0.16666667 1.0
Ni Ni31 1 0.33333333 0.29715767 0.16666667 1.0
Ni Ni32 1 0.96382433 0.66666667 0.16666667 1.0
Ni Ni33 1 0.51046467 0.75523233 0.30170933 1.0
Ni Ni34 1 0.24476767 0.48953533 0.30170933 1.0
Ni Ni35 1 0.24476767 0.75523233 0.30170933 1.0
Ni Ni36 1 0.15620200 0.57810100 0.03162400 1.0
Ni Ni37 1 0.42189900 0.84379800 0.03162400 1.0
Ni Ni38 1 0.42189900 0.57810100 0.03162400 1.0
B B39 1 0.71111667 0.85555833 0.62184733 1.0
B B40 1 0.14444167 0.28888333 0.62184733 1.0
B B41 1 0.14444167 0.85555833 0.62184733 1.0
B B42 1 0.28888333 0.14444167 0.37815267 1.0
B B43 1 0.85555833 0.71111667 0.37815267 1.0
B B44 1 0.85555833 0.14444167 0.37815267 1.0
B B45 1 0.37778333 0.18889167 0.95518067 1.0
B B46 1 0.81110833 0.62221667 0.95518067 1.0
B B47 1 0.81110833 0.18889167 0.95518067 1.0
B B48 1 0.95555000 0.47777500 0.71148600 1.0
B B49 1 0.52222500 0.04445000 0.71148600 1.0
B B50 1 0.52222500 0.47777500 0.71148600 1.0
B B51 1 0.04445000 0.52222500 0.28851400 1.0
B B52 1 0.47777500 0.95555000 0.28851400 1.0
B B53 1 0.47777500 0.52222500 0.28851400 1.0
B B54 1 0.62221667 0.81110833 0.04481933 1.0
B B55 1 0.18889167 0.37778333 0.04481933 1.0
B B56 1 0.18889167 0.81110833 0.04481933 1.0
|
[
[
0,
0,
0
],
[
4.808432124151729,
0.7168971503308686,
1.5167695753429928
],
[
1.2462312016400474,
4.776946488930602,
-1.2502959382786425
],
[
-0.196792734557534,
2.7469218196307352,
4.283835088964629
],
[
2.6590158591827806,
0.7168971503308686,
4.283835088964628
],
[
4.102039795380363,
2.7469218196307352,
-1.2502959382786425
],
[
-0.9031850633289007,
4.776946488930602,
1.5167695753429924
],
[
2.279053736698435,
1.0318866753879252,
1.770335722769203
],
[
1.7711193627655515,
2.49158444880878,
-0.21933436854853877
],
[
0.2255725605132256,
2.49158444880878,
1.770335722769203
],
[
1.6261933241243935,
4.461956963873545,
1.2632034279167832
],
[
2.1341276980572763,
3.002259190452691,
3.2528735192345257
],
[
3.6796745003096025,
3.0022591904526905,
1.2632034279167832
],
[
0.08430947903250255,
3.6645914857584145,
0.06549052763272495
],
[
0.9126991958319645,
1.2839716907754382,
3.3104417025434727
],
[
3.4333300952624777,
1.2839716907754382,
0.06549052763272539
],
[
3.8209375817903264,
1.8292521535030564,
2.9680486230532606
],
[
2.9925478649908643,
4.2098719484860325,
-0.27690255185748663
],
[
0.4719169655603505,
4.2098719484860325,
2.9680486230532606
]
] |
[
[
5.816952401616602,
0,
-1.4849845746570072
],
[
-1.9117053407937736,
5.4938436392614705,
-1.4849845746570074
],
[
0,
0,
6.0035083
]
] |
[
66,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.389573
| 0
| 0.003204
| 166
| 166
|
[
"B",
"Dy",
"Ni"
] |
mp-1186140
|
mp-1186140
|
NaInPd2
|
# generated using pymatgen
data_NaInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65173449
_cell_length_b 4.65173449
_cell_length_c 4.65173449
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaInPd2
_chemical_formula_sum 'Na1 In1 Pd2'
_cell_volume 71.17537371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000100 0.75000100 0.75000100 1
In In1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NaInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57854600
_cell_length_b 6.57854600
_cell_length_c 6.57854600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaInPd2
_chemical_formula_sum 'Na4 In4 Pd8'
_cell_volume 284.70149539
_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 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.50000000 1.0
In In5 1 0.00000000 0.50000000 0.00000000 1.0
In In6 1 0.50000000 0.00000000 0.00000000 1.0
In In7 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd8 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd13 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
1.3428508227207223,
0.9495275284918376,
2.3258672449999986
],
[
4.028520240000248,
2.848593979851434,
6.977601734999999
],
[
0,
0,
0
],
[
2.685680160000166,
1.899062653234289,
4.651734489999998
]
] |
[
[
4.028520240000248,
0,
2.325867245
],
[
1.3428400800000821,
3.7981253064685787,
2.325867245
],
[
0,
0,
4.651734489999999
]
] |
[
11,
49,
46,
46
] |
[
1,
1,
1
] | -0.357794
| 0
| 0.029241
| 225
| 225
|
[
"In",
"Na",
"Pd"
] |
mp-1217258
|
mp-1217258
|
ThSc
|
# generated using pymatgen
data_ThSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82755412
_cell_length_b 5.82755412
_cell_length_c 5.82755438
_cell_angle_alpha 34.54912503
_cell_angle_beta 34.54912503
_cell_angle_gamma 34.54912916
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSc
_chemical_formula_sum 'Th1 Sc1'
_cell_volume 56.78824472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ThSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46099584
_cell_length_b 3.46099584
_cell_length_c 16.42278956
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSc
_chemical_formula_sum 'Th3 Sc3'
_cell_volume 170.36473966
_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
Th Th0 1 0.33333333 0.66666667 0.16666667 1.0
Th Th1 1 1.00000000 1.00000000 0.50000000 1.0
Th Th2 1 0.66666667 0.33333333 0.83333333 1.0
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.66666667 0.33333333 0.33333333 1.0
Sc Sc5 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.398757758086722,
1.4743020890843963,
3.941523421818542
],
[
0,
0,
0
]
] |
[
[
3.304879538225238,
0,
1.027746231818542
],
[
1.4926359779482066,
2.948604178168793,
1.027746231818542
],
[
0,
0,
5.82755438
]
] |
[
90,
21
] |
[
1,
1,
1
] | 0.041175
| 0
| 0.041175
| 166
| 166
|
[
"Sc",
"Th"
] |
mp-754434
|
mp-754434
|
Hf3N4
|
# generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63881242
_cell_length_b 8.63881242
_cell_length_c 8.63881224
_cell_angle_alpha 22.76035456
_cell_angle_beta 22.76035456
_cell_angle_gamma 22.76035774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N4
_chemical_formula_sum 'Hf3 N4'
_cell_volume 84.66641678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22199100 0.22199100 0.22199100 1
Hf Hf1 1 0.77800900 0.77800900 0.77800900 1
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.62188500 0.62188500 0.62188500 1
N N4 1 0.86773700 0.86773700 0.86773700 1
N N5 1 0.13226300 0.13226300 0.13226300 1
N N6 1 0.37811500 0.37811500 0.37811500 1
|
# generated using pymatgen
data_Hf3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40918975
_cell_length_b 3.40918975
_cell_length_c 25.23477736
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N4
_chemical_formula_sum 'Hf9 N12'
_cell_volume 253.99926306
_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
Hf Hf0 1 0.00000000 0.00000000 0.22199100 1.0
Hf Hf1 1 0.66666667 0.33333333 0.11134233 1.0
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf3 1 0.66666667 0.33333333 0.55532433 1.0
Hf Hf4 1 0.33333333 0.66666667 0.44467567 1.0
Hf Hf5 1 0.66666667 0.33333333 0.33333333 1.0
Hf Hf6 1 0.33333333 0.66666667 0.88865767 1.0
Hf Hf7 1 0.00000000 0.00000000 0.77800900 1.0
Hf Hf8 1 0.33333333 0.66666667 0.66666667 1.0
N N9 1 0.33333333 0.66666667 0.28855167 1.0
N N10 1 0.66666667 0.33333333 0.20107033 1.0
N N11 1 0.00000000 0.00000000 0.13226300 1.0
N N12 1 0.33333333 0.66666667 0.04478167 1.0
N N13 1 0.00000000 0.00000000 0.62188500 1.0
N N14 1 0.33333333 0.66666667 0.53440367 1.0
N N15 1 0.66666667 0.33333333 0.46559633 1.0
N N16 1 0.00000000 0.00000000 0.37811500 1.0
N N17 1 0.66666667 0.33333333 0.95521833 1.0
N N18 1 0.00000000 0.00000000 0.86773700 1.0
N N19 1 0.33333333 0.66666667 0.79892967 1.0
N N20 1 0.66666667 0.33333333 0.71144833 1.0
|
[
[
1.0978666549486191,
0.6509758320709526,
3.1842609639481667
],
[
3.8476791327122277,
2.2814666186182766,
6.799941079501912
],
[
0,
0,
0
],
[
3.0755607421594657,
1.823641973446871,
1.9972589683013506
],
[
4.291433065147461,
2.5445888148337197,
4.595230181773717
],
[
0.6541127225133866,
0.3878536358555094,
5.388971861676357
],
[
1.869985045501381,
1.1088004772423574,
7.9869430751487265
]
] |
[
[
3.3421631589109055,
0,
0.672694901725039
],
[
1.6033826287499415,
2.932442450689229,
0.6726949017250383
],
[
0,
0,
8.63881224
]
] |
[
72,
72,
72,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.796745
| 1.1618
| 0.073505
| 166
| 166
|
[
"Hf",
"N"
] |
mp-979263
|
mp-979263
|
ThMg3
|
# generated using pymatgen
data_ThMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78487242
_cell_length_b 6.78487242
_cell_length_c 5.22153000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000411
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMg3
_chemical_formula_sum 'Th2 Mg6'
_cell_volume 208.16694228
_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 0.66666700 0.33333300 0.25000000 1
Th Th1 1 0.33333300 0.66666700 0.75000000 1
Mg Mg2 1 0.16077900 0.32155800 0.25000000 1
Mg Mg3 1 0.16077900 0.83922100 0.25000000 1
Mg Mg4 1 0.67844200 0.83922100 0.25000000 1
Mg Mg5 1 0.32155800 0.16077900 0.75000000 1
Mg Mg6 1 0.83922100 0.16077900 0.75000000 1
Mg Mg7 1 0.83922100 0.67844200 0.75000000 1
|
# generated using pymatgen
data_ThMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78487242
_cell_length_b 6.78487242
_cell_length_c 5.22153000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMg3
_chemical_formula_sum 'Th2 Mg6'
_cell_volume 208.16695082
_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 0.66666667 0.33333333 0.25000000 1.0
Th Th1 1 0.33333333 0.66666667 0.75000000 1.0
Mg Mg2 1 0.16077900 0.32155800 0.25000000 1.0
Mg Mg3 1 0.16077900 0.83922100 0.25000000 1.0
Mg Mg4 1 0.67844200 0.83922100 0.25000000 1.0
Mg Mg5 1 0.32155800 0.16077900 0.75000000 1.0
Mg Mg6 1 0.83922100 0.16077900 0.75000000 1.0
Mg Mg7 1 0.83922100 0.67844200 0.75000000 1.0
|
[
[
3.9161475000000006,
1.9586238779355507,
3.3924363504980333
],
[
1.3053825000000014,
3.9172477558711014,
2.8099606510540124e-7
],
[
3.9161475000000014,
4.931154868394852,
-1.7561383520505316
],
[
3.9161475000000014,
4.931154868394852,
1.7561390595039286
],
[
3.9161475000000006,
1.8894335308235994,
1.3553479918858502e-7
],
[
1.305382500000002,
3.9864381029830525,
3.392436495959299
],
[
1.3053825000000003,
0.9447167654117997,
1.6362975719901698
],
[
1.305382500000001,
0.9447167654117997,
5.14857498354463
]
] |
[
[
5.22153,
0,
3.1972650005759396e-16
],
[
2.24961782161049e-15,
5.875871633806652,
-3.392435788505902
],
[
0,
0,
6.78487242
]
] |
[
90,
90,
12,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | 0.048612
| 0
| 0.061657
| 194
| 194
|
[
"Th",
"Mg"
] |
mp-1216196
|
mp-1216196
|
Y3Ga8Ni3
|
# generated using pymatgen
data_Y3Ga8Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03427716
_cell_length_b 8.03427716
_cell_length_c 9.55966508
_cell_angle_alpha 54.30439227
_cell_angle_beta 54.30439227
_cell_angle_gamma 30.01376296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ga8Ni3
_chemical_formula_sum 'Y3 Ga8 Ni3'
_cell_volume 245.98188889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.69287800 0.69287800 0.30188800 1
Y Y1 1 0.31412500 0.31412500 0.68201900 1
Y Y2 1 0.99125700 0.99125700 0.01186200 1
Ga Ga3 1 0.49682200 0.49682200 0.71634800 1
Ga Ga4 1 0.49924500 0.49924500 0.27893800 1
Ga Ga5 1 0.84671300 0.84671300 0.41487000 1
Ga Ga6 1 0.15764600 0.15764600 0.56686000 1
Ga Ga7 1 0.84212300 0.84212300 0.89188500 1
Ga Ga8 1 0.16001600 0.16001600 0.10327900 1
Ga Ga9 1 0.99994500 0.99994500 0.49895900 1
Ga Ga10 1 0.65594400 0.65594400 0.73866100 1
Ni Ni11 1 0.34022200 0.34022200 0.28816500 1
Ni Ni12 1 0.65780500 0.65780500 0.98199600 1
Ni Ni13 1 0.34525900 0.34525900 0.02427200 1
|
# generated using pymatgen
data_Y3Ga8Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.52053200
_cell_length_b 4.16071200
_cell_length_c 9.55966508
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.16276254
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ga8Ni3
_chemical_formula_sum 'Y6 Ga16 Ni6'
_cell_volume 491.96377774
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.80712200 0.50000000 0.30188800 1.0
Y Y1 1 0.18587500 0.50000000 0.68201900 1.0
Y Y2 1 0.50874300 0.50000000 0.01186200 1.0
Y Y3 1 0.30712200 0.00000000 0.30188800 1.0
Y Y4 1 0.68587500 0.00000000 0.68201900 1.0
Y Y5 1 0.00874300 0.00000000 0.01186200 1.0
Ga Ga6 1 0.00317800 0.50000000 0.71634800 1.0
Ga Ga7 1 0.00075500 0.50000000 0.27893800 1.0
Ga Ga8 1 0.15328700 0.00000000 0.41487000 1.0
Ga Ga9 1 0.84235400 0.00000000 0.56686000 1.0
Ga Ga10 1 0.15787700 0.00000000 0.89188500 1.0
Ga Ga11 1 0.83998400 0.00000000 0.10327900 1.0
Ga Ga12 1 0.00005500 0.00000000 0.49895900 1.0
Ga Ga13 1 0.34405600 0.00000000 0.73866100 1.0
Ga Ga14 1 0.50317800 0.00000000 0.71634800 1.0
Ga Ga15 1 0.50075500 0.00000000 0.27893800 1.0
Ga Ga16 1 0.65328700 0.50000000 0.41487000 1.0
Ga Ga17 1 0.34235400 0.50000000 0.56686000 1.0
Ga Ga18 1 0.65787700 0.50000000 0.89188500 1.0
Ga Ga19 1 0.33998400 0.50000000 0.10327900 1.0
Ga Ga20 1 0.50005500 0.50000000 0.49895900 1.0
Ga Ga21 1 0.84405600 0.50000000 0.73866100 1.0
Ni Ni22 1 0.65977800 0.00000000 0.28816500 1.0
Ni Ni23 1 0.34219500 0.00000000 0.98199600 1.0
Ni Ni24 1 0.65474100 0.00000000 0.02427200 1.0
Ni Ni25 1 0.15977800 0.50000000 0.28816500 1.0
Ni Ni26 1 0.84219500 0.50000000 0.98199600 1.0
Ni Ni27 1 0.15474100 0.50000000 0.02427200 1.0
|
[
[
3.259271095047127,
2.345616496326617,
3.9518145793801187
],
[
2.3060230221018987,
5.179488825659996,
7.559233660202371
],
[
3.995968535554892,
0.04223305195143062,
1.1638976885863361
],
[
2.4368334155605895,
2.1777956846248814,
7.064202070078338
],
[
3.1003275172183153,
5.42610611924764,
4.553311830418104
],
[
4.753680137747864,
6.6961915642421745,
6.439465545848423
],
[
0.812260206156985,
0.8849716760974624,
5.069137149079262
],
[
4.028162833217863,
3.183015913513642,
9.185072950793721
],
[
1.5152543444658084,
4.330607485209505,
2.408765163845611
],
[
4.779822383079594,
3.763359925055323,
6.340534284090041
],
[
4.073560180795504,
7.129838799490975,
9.013273749181577
],
[
1.416032379823983,
0.2357286155418455,
2.7842552578142166
],
[
3.7076614855605365,
5.274580777448928,
10.397960455927672
],
[
1.8198988552195776,
2.1417654244429896,
1.2558853918829884
]
] |
[
[
4.0226387422859915,
0,
1.0629684390217595
],
[
1.51133068860369,
7.509433135033796,
2.4236136292401986
],
[
0,
0,
8.14300957478485
]
] |
[
39,
39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28,
28
] |
[
1,
1,
1
] | -0.563848
| 0
| 0.043375
| 8
| 8
|
[
"Ga",
"Ni",
"Y"
] |
mp-7885
|
mp-7885
|
AlAgS2
|
# generated using pymatgen
data_AlAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54026351
_cell_length_b 3.54026351
_cell_length_c 6.89818300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999094
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAgS2
_chemical_formula_sum 'Al1 Ag1 S2'
_cell_volume 74.87495279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00828700 1
Ag Ag1 1 0.33333300 0.66666700 0.54321600 1
S S2 1 0.33333300 0.66666700 0.18869900 1
S S3 1 0.66666700 0.33333300 0.80479900 1
|
# generated using pymatgen
data_AlAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54026351
_cell_length_b 3.54026351
_cell_length_c 6.89818300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAgS2
_chemical_formula_sum 'Al1 Ag1 S2'
_cell_volume 74.87494574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00828700 1.0
Ag Ag1 1 0.33333333 0.66666667 0.54321600 1.0
S S2 1 0.33333333 0.66666667 0.18869900 1.0
S S3 1 0.66666667 0.33333333 0.80479900 1.0
|
[
[
0,
0,
6.841017757479
],
[
1.7701319974051155,
1.0219859985994644,
3.1509796234720007
],
[
1.7701319974051155,
1.0219859985994644,
5.596502766083002
],
[
6.091325964071127e-16,
2.043971997198929,
1.3465322197830003
]
] |
[
[
3.5402639948102297,
0,
1.002875168526999e-15
],
[
-1.770131997405114,
3.0659579957983936,
2.1677861878298368e-16
],
[
0,
0,
6.898183
]
] |
[
13,
47,
16,
16
] |
[
1,
1,
1
] | -0.938484
| 1.7128
| 0.070424
| 156
| 156
|
[
"Al",
"Ag",
"S"
] |
mp-1019276
|
mp-1019276
|
TaSe2
|
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47570180
_cell_length_b 3.47570180
_cell_length_c 14.11564200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999624
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta2 Se4'
_cell_volume 147.67816988
_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
Ta Ta0 1 0.33333300 0.66666700 0.25000000 1
Ta Ta1 1 0.66666700 0.33333300 0.75000000 1
Se Se2 1 0.33333300 0.66666700 0.86873900 1
Se Se3 1 0.66666700 0.33333300 0.13126100 1
Se Se4 1 0.66666700 0.33333300 0.36873900 1
Se Se5 1 0.33333300 0.66666700 0.63126100 1
|
# generated using pymatgen
data_TaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47570180
_cell_length_b 3.47570180
_cell_length_c 14.11564200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSe2
_chemical_formula_sum 'Ta2 Se4'
_cell_volume 147.67816407
_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
Ta Ta0 1 0.33333333 0.66666667 0.25000000 1.0
Ta Ta1 1 0.66666667 0.33333333 0.75000000 1.0
Se Se2 1 0.33333333 0.66666667 0.86873900 1.0
Se Se3 1 0.66666667 0.33333333 0.13126100 1.0
Se Se4 1 0.66666667 0.33333333 0.36873900 1.0
Se Se5 1 0.33333333 0.66666667 0.63126100 1.0
|
[
[
1.7378509987662025,
1.0033486659188682,
10.5867315
],
[
5.824174845650085e-16,
2.006697331837737,
3.528910500000002
],
[
1.7378509987662025,
1.0033486659188682,
1.8528332845620017
],
[
5.824174845650085e-16,
2.006697331837737,
12.262808715438
],
[
5.824174845650085e-16,
2.006697331837737,
8.910654284562002
],
[
1.7378509987662025,
1.0033486659188682,
5.204987715438001
]
] |
[
[
3.4757019975324037,
0,
9.845862431826307e-16
],
[
-1.7378509987662014,
3.010045997756605,
2.128253542080347e-16
],
[
0,
0,
14.115642
]
] |
[
73,
73,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.126317
| 0
| 0.00682
| 194
| 194
|
[
"Se",
"Ta"
] |
mp-28395
|
mp-28395
|
B6P
|
# generated using pymatgen
data_B6P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25313530
_cell_length_b 5.25313530
_cell_length_c 5.25313502
_cell_angle_alpha 69.55993847
_cell_angle_beta 69.55993847
_cell_angle_gamma 69.55992904
_symmetry_Int_Tables_number 1
_chemical_formula_structural B6P
_chemical_formula_sum 'B12 P2'
_cell_volume 122.94532136
_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
B B0 1 0.71758200 0.18386500 0.18386500 1
B B1 1 0.18386500 0.18386500 0.71758200 1
B B2 1 0.18386500 0.71758200 0.18386500 1
B B3 1 0.81613500 0.28241800 0.81613500 1
B B4 1 0.28241800 0.81613500 0.81613500 1
B B5 1 0.81613500 0.81613500 0.28241800 1
B B6 1 0.32643800 0.01280900 0.01280900 1
B B7 1 0.01280900 0.01280900 0.32643800 1
B B8 1 0.01280900 0.32643800 0.01280900 1
B B9 1 0.98719100 0.67356200 0.98719100 1
B B10 1 0.67356200 0.98719100 0.98719100 1
B B11 1 0.98719100 0.98719100 0.67356200 1
P P12 1 0.40513900 0.40513900 0.40513900 1
P P13 1 0.59486100 0.59486100 0.59486100 1
|
# generated using pymatgen
data_B6P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99305428
_cell_length_b 5.99305428
_cell_length_c 11.85785661
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B6P
_chemical_formula_sum 'B36 P6'
_cell_volume 368.83595304
_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
B B0 1 0.68914467 0.84457233 0.02843733 1.0
B B1 1 0.15542767 0.31085533 0.02843733 1.0
B B2 1 0.15542767 0.84457233 0.02843733 1.0
B B3 1 0.51123900 0.48876100 0.30489600 1.0
B B4 1 0.97752200 0.48876100 0.30489600 1.0
B B5 1 0.51123900 0.02247800 0.30489600 1.0
B B6 1 0.54241933 0.77120967 0.78401867 1.0
B B7 1 0.22879033 0.45758067 0.78401867 1.0
B B8 1 0.22879033 0.77120967 0.78401867 1.0
B B9 1 0.43787633 0.56212367 0.54931467 1.0
B B10 1 0.12424733 0.56212367 0.54931467 1.0
B B11 1 0.43787633 0.87575267 0.54931467 1.0
B B12 1 0.35581133 0.17790567 0.36177067 1.0
B B13 1 0.82209433 0.64418867 0.36177067 1.0
B B14 1 0.82209433 0.17790567 0.36177067 1.0
B B15 1 0.17790567 0.82209433 0.63822933 1.0
B B16 1 0.64418867 0.82209433 0.63822933 1.0
B B17 1 0.17790567 0.35581133 0.63822933 1.0
B B18 1 0.20908600 0.10454300 0.11735200 1.0
B B19 1 0.89545700 0.79091400 0.11735200 1.0
B B20 1 0.89545700 0.10454300 0.11735200 1.0
B B21 1 0.10454300 0.89545700 0.88264800 1.0
B B22 1 0.79091400 0.89545700 0.88264800 1.0
B B23 1 0.10454300 0.20908600 0.88264800 1.0
B B24 1 0.02247800 0.51123900 0.69510400 1.0
B B25 1 0.48876100 0.97752200 0.69510400 1.0
B B26 1 0.48876100 0.51123900 0.69510400 1.0
B B27 1 0.84457233 0.15542767 0.97156267 1.0
B B28 1 0.31085533 0.15542767 0.97156267 1.0
B B29 1 0.84457233 0.68914467 0.97156267 1.0
B B30 1 0.87575267 0.43787633 0.45068533 1.0
B B31 1 0.56212367 0.12424733 0.45068533 1.0
B B32 1 0.56212367 0.43787633 0.45068533 1.0
B B33 1 0.77120967 0.22879033 0.21598133 1.0
B B34 1 0.45758067 0.22879033 0.21598133 1.0
B B35 1 0.77120967 0.54241933 0.21598133 1.0
P P36 1 0.33333333 0.66666667 0.07180567 1.0
P P37 1 0.33333333 0.66666667 0.26152767 1.0
P P38 1 0.00000000 0.00000000 0.40513900 1.0
P P39 1 0.00000000 0.00000000 0.59486100 1.0
P P40 1 0.66666667 0.33333333 0.73847233 1.0
P P41 1 0.66666667 0.33333333 0.92819433 1.0
|
[
[
4.3771579778561245,
1.342795908685992,
6.302604941646222
],
[
5.057160021556602,
3.8804280850917503,
4.478041774994647
],
[
2.4299980847573774,
3.8804280850917503,
6.302604941646221
],
[
3.7664767895668474,
0.8742118765466423,
2.619606749390172
],
[
1.8193168964681015,
3.411844052952401,
2.619606749390172
],
[
1.139314852767623,
0.8742118765466429,
4.444169916041746
],
[
5.7175135064270854,
3.2025448018410794,
8.232562657855672
],
[
6.117104227659007,
4.693737778369767,
7.160391598298329
],
[
4.573300730531495,
4.693737778369767,
8.232562657855672
],
[
1.62317414379273,
0.06090218326862598,
0.6896490331807215
],
[
0.47896136789713983,
1.5520951597973143,
0.689649033180722
],
[
0.0793706466652185,
0.060902183268627036,
1.7618200927380654
],
[
3.686041240215383,
2.828349882220176,
5.307475768741599
],
[
2.5104336341088427,
1.926290079418217,
3.6147359222947943
]
] |
[
[
4.922387588926761,
0,
1.8345383355181968
],
[
1.2740872853974645,
4.754639961638393,
1.8345383355181968
],
[
0,
0,
5.25313502
]
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
15,
15
] |
[
1,
1,
1
] | -0.290256
| 2.7253
| 0
| 166
| 166
|
[
"B",
"P"
] |
mp-12929
|
mp-12929
|
SmAsO4
|
# generated using pymatgen
data_SmAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08529344
_cell_length_b 6.08529344
_cell_length_c 6.08529344
_cell_angle_alpha 106.35913062
_cell_angle_beta 106.35913062
_cell_angle_gamma 115.89261237
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAsO4
_chemical_formula_sum 'Sm2 As2 O8'
_cell_volume 171.81723568
_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 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.25000000 0.75000000 0.50000000 1
As As2 1 0.75000000 0.25000000 0.50000000 1
As As3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.32695500 0.50644500 0.17949000 1
O O5 1 0.39746500 0.07695500 0.32051000 1
O O6 1 0.75644500 0.07695500 0.67949000 1
O O7 1 0.32695500 0.14746500 0.82051000 1
O O8 1 0.85253500 0.67304500 0.17949000 1
O O9 1 0.92304500 0.24355500 0.32051000 1
O O10 1 0.92304500 0.60253500 0.67949000 1
O O11 1 0.49355500 0.67304500 0.82051000 1
|
# generated using pymatgen
data_SmAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29394400
_cell_length_b 7.29394400
_cell_length_c 6.45909800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAsO4
_chemical_formula_sum 'Sm4 As4 O16'
_cell_volume 343.63447097
_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
Sm Sm0 1 0.50000000 0.00000000 0.25000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm2 1 0.00000000 0.50000000 0.75000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.50000000 0.50000000 0.00000000 1.0
As As5 1 0.50000000 0.00000000 0.75000000 1.0
As As6 1 0.00000000 0.00000000 0.50000000 1.0
As As7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.67949000 0.00000000 0.92304500 1.0
O O9 1 0.50000000 0.32051000 0.17304500 1.0
O O10 1 0.50000000 0.67949000 0.17304500 1.0
O O11 1 0.82051000 0.50000000 0.42304500 1.0
O O12 1 0.50000000 0.17949000 0.57695500 1.0
O O13 1 0.32051000 0.50000000 0.82695500 1.0
O O14 1 0.67949000 0.50000000 0.82695500 1.0
O O15 1 0.00000000 0.32051000 0.07695500 1.0
O O16 1 0.17949000 0.50000000 0.42304500 1.0
O O17 1 0.00000000 0.82051000 0.67304500 1.0
O O18 1 0.00000000 0.17949000 0.67304500 1.0
O O19 1 0.32051000 0.00000000 0.92304500 1.0
O O20 1 0.00000000 0.67949000 0.07695500 1.0
O O21 1 0.82051000 0.00000000 0.32695500 1.0
O O22 1 0.17949000 0.00000000 0.32695500 1.0
O O23 1 0.50000000 0.82051000 0.57695500 1.0
|
[
[
0,
0,
0
],
[
3.5610476127303023,
1.2089041254904662,
1.3286806081781493
],
[
-0.9947193677273762,
3.6267123764713984,
1.32868060847294
],
[
1.2831641225014625,
2.4178082509809324,
4.3713273283255445
],
[
1.1398549066834325,
4.1225323145000585,
-1.5225431010498038
],
[
0.4974006470992909,
4.46349163405339,
1.520103618991767
],
[
-1.5986588402409811,
4.463491634053389,
-0.049115465224712565
],
[
2.314653880632556,
2.3866427026257875,
2.9935312545220687
],
[
-0.2089558923252045,
1.5810289933989414,
4.179904317806717
],
[
-0.851410151909346,
1.9219883129522723,
1.1372575978482873
],
[
-2.026209125858469,
3.6578779248265425,
2.706476682276416
],
[
1.8871035950150683,
1.5810289933989408,
-0.33617003797680317
]
] |
[
[
5.838931102959141,
0,
-1.7139661119692462
],
[
-3.2726028579562163,
4.835616501961865,
-1.7139661113796647
],
[
0,
0,
6.08529344
]
] |
[
62,
62,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.820642
| 3.7085
| 0
| 141
| 141
|
[
"As",
"O",
"Sm"
] |
mp-1114701
|
mp-1114701
|
Rb2LiRuF6
|
# generated using pymatgen
data_Rb2LiRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94502289
_cell_length_b 5.94502289
_cell_length_c 5.94502289
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiRuF6
_chemical_formula_sum 'Rb2 Li1 Ru1 F6'
_cell_volume 148.57495095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75720800 0.24279200 0.24279200 1
F F5 1 0.24279200 0.24279200 0.75720800 1
F F6 1 0.24279200 0.75720800 0.75720800 1
F F7 1 0.24279200 0.75720800 0.24279200 1
F F8 1 0.75720800 0.24279200 0.75720800 1
F F9 1 0.75720800 0.75720800 0.24279200 1
|
# generated using pymatgen
data_Rb2LiRuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40753200
_cell_length_b 8.40753200
_cell_length_c 8.40753200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiRuF6
_chemical_formula_sum 'Rb8 Li4 Ru4 F24'
_cell_volume 594.29980374
_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24279200 0.00000000 1.0
F F17 1 0.74279200 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75720800 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74279200 1.0
F F20 1 0.00000000 0.50000000 0.25720800 1.0
F F21 1 0.75720800 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74279200 0.50000000 1.0
F F23 1 0.74279200 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25720800 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24279200 1.0
F F26 1 0.00000000 0.00000000 0.75720800 1.0
F F27 1 0.75720800 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24279200 0.50000000 1.0
F F29 1 0.24279200 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75720800 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24279200 1.0
F F32 1 0.50000000 0.50000000 0.75720800 1.0
F F33 1 0.25720800 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74279200 0.00000000 1.0
F F35 1 0.24279200 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25720800 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74279200 1.0
F F38 1 0.50000000 0.00000000 0.25720800 1.0
F F39 1 0.25720800 0.50000000 0.00000000 1.0
|
[
[
1.7161802829399928,
1.2135227158055153,
2.9725114449999985
],
[
5.14854084881998,
3.64056814741655,
8.917534335
],
[
3.4323605658799865,
2.427045431611033,
5.945022889999999
],
[
0,
0,
0
],
[
2.5495299694511275,
3.675556434358655,
4.415915442508879
],
[
1.6666993730222681,
1.1785344288634123,
5.94502289
],
[
4.315191162308847,
1.1785344288634112,
7.474130337491118
],
[
2.5495299694511275,
3.6755564343586546,
7.474130337491118
],
[
4.315191162308847,
1.1785344288634116,
4.415915442508879
],
[
5.198021758737706,
3.6755564343586546,
5.945022889999998
]
] |
[
[
5.14854084881998,
0,
2.9725114450000003
],
[
1.7161802829399933,
4.854090863222067,
2.972511445
],
[
0,
0,
5.945022889999999
]
] |
[
37,
37,
3,
44,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.637835
| 0
| 0
| 225
| 225
|
[
"F",
"Li",
"Rb",
"Ru"
] |
mp-1114409
|
mp-1114409
|
KRb2ScBr6
|
# generated using pymatgen
data_KRb2ScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19988318
_cell_length_b 8.19988318
_cell_length_c 8.19988318
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2ScBr6
_chemical_formula_sum 'K1 Rb2 Sc1 Br6'
_cell_volume 389.85938874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.77064000 0.22936000 0.22936000 1
Br Br5 1 0.22936000 0.22936000 0.77064000 1
Br Br6 1 0.22936000 0.77064000 0.77064000 1
Br Br7 1 0.22936000 0.77064000 0.22936000 1
Br Br8 1 0.77064000 0.22936000 0.77064000 1
Br Br9 1 0.77064000 0.77064000 0.22936000 1
|
# generated using pymatgen
data_KRb2ScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.59638600
_cell_length_b 11.59638600
_cell_length_c 11.59638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb2ScBr6
_chemical_formula_sum 'K4 Rb8 Sc4 Br24'
_cell_volume 1559.43755618
_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 0.00000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
K K3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22936000 0.00000000 1.0
Br Br17 1 0.72936000 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77064000 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72936000 1.0
Br Br20 1 0.00000000 0.50000000 0.27064000 1.0
Br Br21 1 0.77064000 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72936000 0.50000000 1.0
Br Br23 1 0.72936000 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27064000 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22936000 1.0
Br Br26 1 0.00000000 0.00000000 0.77064000 1.0
Br Br27 1 0.77064000 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22936000 0.50000000 1.0
Br Br29 1 0.22936000 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77064000 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22936000 1.0
Br Br32 1 0.50000000 0.50000000 0.77064000 1.0
Br Br33 1 0.27064000 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72936000 0.00000000 1.0
Br Br35 1 0.22936000 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27064000 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72936000 1.0
Br Br38 1 0.50000000 0.00000000 0.27064000 1.0
Br Br39 1 0.27064000 0.50000000 0.00000000 1.0
|
[
[
4.734204761296483,
3.3475882902383858,
8.19988318
],
[
2.3671023806482423,
1.6737941451191929,
4.099941590000001
],
[
7.101307141944726,
5.021382435357578,
12.299824769999999
],
[
0,
0,
0
],
[
3.4529395846992013,
5.1595708799786175,
5.980666796164799
],
[
2.171674408101922,
1.5356057004981525,
8.199883179999999
],
[
6.015469937893765,
1.5356057004981518,
10.419099563835198
],
[
3.4529395846992026,
5.1595708799786175,
10.4190995638352
],
[
6.015469937893765,
1.5356057004981518,
5.980666796164799
],
[
7.296735114491042,
5.1595708799786175,
8.199883179999999
]
] |
[
[
7.101307141944727,
0,
4.099941589999999
],
[
2.3671023806482405,
6.695176580476769,
4.09994159
],
[
0,
0,
8.199883179999999
]
] |
[
19,
37,
37,
21,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.070876
| 3.2273
| 0.028263
| 225
| 225
|
[
"Br",
"K",
"Rb",
"Sc"
] |
mp-1079260
|
mp-1079260
|
InSe
|
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09647352
_cell_length_b 4.09647352
_cell_length_c 18.34344800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999231
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In4 Se4'
_cell_volume 266.58268807
_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 0.33333300 0.66666700 0.57725000 1
In In1 1 0.33333300 0.66666700 0.42275000 1
In In2 1 0.66666700 0.33333300 0.92286900 1
In In3 1 0.66666700 0.33333300 0.07713100 1
Se Se4 1 0.00000000 0.00000000 0.85370400 1
Se Se5 1 0.00000000 0.00000000 0.14629600 1
Se Se6 1 0.66666700 0.33333300 0.64634900 1
Se Se7 1 0.66666700 0.33333300 0.35365100 1
|
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09647352
_cell_length_b 4.09647352
_cell_length_c 18.34344800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In4 Se4'
_cell_volume 266.58266692
_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 0.33333333 0.66666667 0.57725000 1.0
In In1 1 0.33333333 0.66666667 0.42275000 1.0
In In2 1 0.66666667 0.33333333 0.92286900 1.0
In In3 1 0.66666667 0.33333333 0.07713100 1.0
Se Se4 1 0.00000000 0.00000000 0.85370400 1.0
Se Se5 1 0.00000000 0.00000000 0.14629600 1.0
Se Se6 1 0.66666667 0.33333333 0.64634900 1.0
Se Se7 1 0.66666667 0.33333333 0.35365100 1.0
|
[
[
2.048236998075381,
1.182549998932455,
7.754692641999999
],
[
2.048236998075381,
1.182549998932455,
10.588755358
],
[
8.899635472301947e-16,
2.36509999786491,
1.4148484876879994
],
[
8.899635472301947e-16,
2.36509999786491,
16.928599512311997
],
[
0,
0,
2.6835730686080015
],
[
0,
0,
15.659874931391998
],
[
8.899635472301947e-16,
2.36509999786491,
6.487178728648003
],
[
8.899635472301947e-16,
2.36509999786491,
11.856269271352001
]
] |
[
[
4.096473996150761,
0,
1.1604366384197797e-15
],
[
-2.0482369980753794,
3.5476499967973654,
2.5083665920299456e-16
],
[
0,
0,
18.343448
]
] |
[
49,
49,
49,
49,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.745936
| 0.6561
| 0
| 187
| 187
|
[
"In",
"Se"
] |
mp-1039409
|
mp-1039409
|
CaMg3
|
# generated using pymatgen
data_CaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21353885
_cell_length_b 5.21353885
_cell_length_c 5.21353885
_cell_angle_alpha 116.64990058
_cell_angle_beta 116.64990058
_cell_angle_gamma 95.90761125
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg3
_chemical_formula_sum 'Ca1 Mg3'
_cell_volume 104.67504411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
Mg Mg2 1 0.25000000 0.75000000 0.50000000 1
Mg Mg3 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_CaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47527000
_cell_length_b 5.47527000
_cell_length_c 6.98332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg3
_chemical_formula_sum 'Ca2 Mg6'
_cell_volume 209.35008843
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.75000000 1.0
Mg Mg4 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.25000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
-1.4428612261757714,
2.154393870301696,
2.338468532866073
],
[
1.6084058761578977,
1.077196935150848,
2.6067694248383555
],
[
0.16554464998212615,
3.2315908054525435,
-0.2683008922955718
]
] |
[
[
4.6596729784915665,
0,
-2.338468533189363
],
[
-2.885722452351543,
4.308787740603392,
-0.5366017842678533
],
[
0,
0,
5.21353885
]
] |
[
20,
12,
12,
12
] |
[
1,
1,
1
] | -0.038736
| 0
| 0.046987
| 139
| 139
|
[
"Ca",
"Mg"
] |
mp-1206933
|
mp-1206933
|
Dy2GaNi2
|
# generated using pymatgen
data_Dy2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21390000
_cell_length_b 5.36571500
_cell_length_c 5.36957494
_cell_angle_alpha 119.97622951
_cell_angle_beta 113.10309101
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2GaNi2
_chemical_formula_sum 'Dy2 Ga1 Ni2'
_cell_volume 93.75999710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79838000 0.29838000 0.59676000 1
Dy Dy1 1 0.20162000 0.70162000 0.40324000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.26702500 0.00000000 1
Ni Ni4 1 0.50000000 0.73297500 0.00000000 1
|
# generated using pymatgen
data_Dy2GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21390000
_cell_length_b 5.36571500
_cell_length_c 8.29346000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2GaNi2
_chemical_formula_sum 'Dy4 Ga2 Ni4'
_cell_volume 187.51999417
_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 0.50000000 0.00000000 0.29838000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.20162000 1.0
Dy Dy2 1 0.00000000 0.50000000 0.79838000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.70162000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.26702500 0.00000000 1.0
Ni Ni7 1 0.50000000 0.73297500 0.00000000 1.0
Ni Ni8 1 0.00000000 0.76702500 0.50000000 1.0
Ni Ni9 1 0.00000000 0.23297500 0.50000000 1.0
|
[
[
-0.02096326513996294,
3.1608355341977736,
-0.04914033605321768
],
[
2.7532257540500438,
1.344217819751335,
1.0843074765991736
],
[
0,
0,
0
],
[
1.6325810374734029,
1.2029618718382606,
-1.5426142936827538
],
[
1.0996814514366775,
3.302091482110847,
-2.7917930061671092
]
] |
[
[
3.875946545218108,
0,
-1.653478632644466
],
[
-1.1436840563080275,
4.5050533539491076,
-2.6809286672053974
],
[
0,
0,
5.369574440395819
]
] |
[
66,
66,
31,
28,
28
] |
[
1,
1,
1
] | -0.575045
| 0
| 0
| 71
| 71
|
[
"Dy",
"Ga",
"Ni"
] |
mp-976138
|
mp-976138
|
PrDy3
|
# generated using pymatgen
data_PrDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07163900
_cell_length_b 5.07163900
_cell_length_c 5.07163900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrDy3
_chemical_formula_sum 'Pr1 Dy3'
_cell_volume 130.45027486
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PrDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07163900
_cell_length_b 5.07163900
_cell_length_c 5.07163900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrDy3
_chemical_formula_sum 'Pr1 Dy3'
_cell_volume 130.45027486
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.5527416169452208e-16,
2.5358195,
2.5358195
],
[
2.5358195,
0,
2.5358195
],
[
2.5358195,
2.5358195,
3.1054832338904416e-16
]
] |
[
[
5.071639,
0,
3.1054832338904416e-16
],
[
-3.1054832338904416e-16,
5.071639,
3.1054832338904416e-16
],
[
0,
0,
5.071639
]
] |
[
59,
66,
66,
66
] |
[
1,
1,
1
] | 0.019895
| 0
| 0.019895
| 221
| 221
|
[
"Pr",
"Dy"
] |
mp-1105845
|
mp-1105845
|
LuCuS2
|
# generated using pymatgen
data_LuCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93200300
_cell_length_b 6.19622600
_cell_length_c 13.18208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuS2
_chemical_formula_sum 'Lu4 Cu4 S8'
_cell_volume 321.16265037
_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
Lu Lu0 1 0.28206400 0.75380600 0.63420900 1
Lu Lu1 1 0.78206400 0.74619400 0.36579100 1
Lu Lu2 1 0.71793600 0.25380600 0.86579100 1
Lu Lu3 1 0.21793600 0.24619400 0.13420900 1
Cu Cu4 1 0.70649500 0.34823700 0.55636300 1
Cu Cu5 1 0.20649500 0.15176300 0.44363700 1
Cu Cu6 1 0.29350500 0.84823700 0.94363700 1
Cu Cu7 1 0.79350500 0.65176300 0.05636300 1
S S8 1 0.77825200 0.51902900 0.70725800 1
S S9 1 0.27825200 0.98097100 0.29274200 1
S S10 1 0.22174800 0.01902900 0.79274200 1
S S11 1 0.72174800 0.48097100 0.20725800 1
S S12 1 0.78401400 0.98433800 0.53996600 1
S S13 1 0.28401400 0.51566200 0.46003400 1
S S14 1 0.21598600 0.48433800 0.96003400 1
S S15 1 0.71598600 0.01566200 0.03996600 1
|
# generated using pymatgen
data_LuCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93200300
_cell_length_b 6.19622600
_cell_length_c 13.18208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuS2
_chemical_formula_sum 'Lu4 Cu4 S8'
_cell_volume 321.16265037
_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
Lu Lu0 1 0.28206400 0.75380600 0.63420900 1.0
Lu Lu1 1 0.78206400 0.74619400 0.36579100 1.0
Lu Lu2 1 0.71793600 0.25380600 0.86579100 1.0
Lu Lu3 1 0.21793600 0.24619400 0.13420900 1.0
Cu Cu4 1 0.70649500 0.34823700 0.55636300 1.0
Cu Cu5 1 0.20649500 0.15176300 0.44363700 1.0
Cu Cu6 1 0.29350500 0.84823700 0.94363700 1.0
Cu Cu7 1 0.79350500 0.65176300 0.05636300 1.0
S S8 1 0.77825200 0.51902900 0.70725800 1.0
S S9 1 0.27825200 0.98097100 0.29274200 1.0
S S10 1 0.22174800 0.01902900 0.79274200 1.0
S S11 1 0.72174800 0.48097100 0.20725800 1.0
S S12 1 0.78401400 0.98433800 0.53996600 1.0
S S13 1 0.28401400 0.51566200 0.46003400 1.0
S S14 1 0.21598600 0.48433800 0.96003400 1.0
S S15 1 0.71598600 0.01566200 0.03996600 1.0
|
[
[
1.1090764941919997,
4.670752336156,
8.36019377472
],
[
3.0750779941919992,
4.623586663844001,
4.82188622528
],
[
2.822926505808,
1.5726393361559998,
11.41292622528
],
[
0.8569250058079998,
1.525473663844,
1.76915377472
],
[
2.777940459485,
2.1577551535620003,
7.33402157504
],
[
0.811938959485,
0.9403578464380001,
5.84805842496
],
[
1.1540625405149998,
5.255868153562,
12.43909842496
],
[
3.1200640405149995,
4.038470846438,
0.7429815750400004
],
[
3.060089198756,
3.216020984554,
9.32313153664
],
[
1.0940876987559995,
6.078318015446,
3.8589484633600004
],
[
0.871913801244,
0.117907984554,
10.449988463359999
],
[
2.8379153012439997,
2.980205015446,
2.73209153664
],
[
3.0827454000419996,
6.099180708388,
7.11787500928
],
[
1.1167439000419996,
3.195158291612,
6.0642049907199995
],
[
0.8492575999579998,
3.001067708388,
12.65524499072
],
[
2.815259099958,
0.097045291612,
0.5268350092800002
]
] |
[
[
3.932003,
0,
2.407657444093895e-16
],
[
-3.794094168846804e-16,
6.196226,
3.794094168846804e-16
],
[
0,
0,
13.18208
]
] |
[
71,
71,
71,
71,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.608095
| 1.7647
| 0.011935
| 19
| 19
|
[
"Cu",
"Lu",
"S"
] |
mp-755720
|
mp-755720
|
Li4Fe(TeO4)3
|
# generated using pymatgen
data_Li4Fe(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63835300
_cell_length_b 5.04844700
_cell_length_c 5.22772534
_cell_angle_alpha 88.96474042
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Fe(TeO4)3
_chemical_formula_sum 'Li4 Fe1 Te3 O12'
_cell_volume 227.94528500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28752000 0.00000000 0.00000000 1
Li Li1 1 0.15159100 0.50000000 0.00000000 1
Li Li2 1 0.70067200 0.00000000 0.50000000 1
Li Li3 1 0.82196500 0.50000000 0.50000000 1
Fe Fe4 1 0.89649300 0.00000000 0.00000000 1
Te Te5 1 0.39312100 0.50000000 0.50000000 1
Te Te6 1 0.59894900 0.50000000 0.00000000 1
Te Te7 1 0.07481300 0.00000000 0.50000000 1
O O8 1 0.74367700 0.26476700 0.84520800 1
O O9 1 0.42344400 0.29359100 0.83798600 1
O O10 1 0.07899200 0.19927100 0.80988800 1
O O11 1 0.57206700 0.70706100 0.67744500 1
O O12 1 0.91228700 0.79880600 0.67195100 1
O O13 1 0.23643000 0.76549100 0.66571600 1
O O14 1 0.23643000 0.23450900 0.33428400 1
O O15 1 0.91228700 0.20119400 0.32804900 1
O O16 1 0.57206700 0.29293900 0.32255500 1
O O17 1 0.07899200 0.80072900 0.19011200 1
O O18 1 0.42344400 0.70640900 0.16201400 1
O O19 1 0.74367700 0.73523300 0.15479200 1
|
# generated using pymatgen
data_Li4Fe(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04844700
_cell_length_b 8.63835300
_cell_length_c 5.22772534
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.03525958
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Fe(TeO4)3
_chemical_formula_sum 'Li4 Fe1 Te3 O12'
_cell_volume 227.94528482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71248000 0.00000000 1.0
Li Li1 1 0.50000000 0.84840900 0.00000000 1.0
Li Li2 1 0.00000000 0.29932800 0.50000000 1.0
Li Li3 1 0.50000000 0.17803500 0.50000000 1.0
Fe Fe4 1 0.00000000 0.10350700 0.00000000 1.0
Te Te5 1 0.50000000 0.60687900 0.50000000 1.0
Te Te6 1 0.50000000 0.40105100 0.00000000 1.0
Te Te7 1 0.00000000 0.92518700 0.50000000 1.0
O O8 1 0.73523300 0.25632300 0.84520800 1.0
O O9 1 0.70640900 0.57655600 0.83798600 1.0
O O10 1 0.80072900 0.92100800 0.80988800 1.0
O O11 1 0.29293900 0.42793300 0.67744500 1.0
O O12 1 0.20119400 0.08771300 0.67195100 1.0
O O13 1 0.23450900 0.76357000 0.66571600 1.0
O O14 1 0.76549100 0.76357000 0.33428400 1.0
O O15 1 0.79880600 0.08771300 0.32804900 1.0
O O16 1 0.70706100 0.42793300 0.32255500 1.0
O O17 1 0.19927100 0.92100800 0.19011200 1.0
O O18 1 0.29359100 0.57655600 0.16201400 1.0
O O19 1 0.26476700 0.25632300 0.15479200 1.0
|
[
[
-0.0944529999429338,
5.2268719958766825,
6.154653745440001
],
[
2.4297705000570664,
5.2268719958766825,
7.328856430377001
],
[
-0.0472264999714669,
2.6134359979383412,
2.5857009267840008
],
[
2.476997000028533,
2.6134359979383412,
1.537929176355001
],
[
-0.0944529999429338,
5.2268719958766825,
0.8941300039710005
],
[
2.476997000028533,
2.6134359979383412,
5.242435030287
],
[
2.4297705000570664,
5.2268719958766825,
3.464420109003001
],
[
-0.0472264999714669,
2.6134359979383412,
7.992091897011
],
[
3.631952401975233,
4.417794025890939,
2.2142085560190004
],
[
3.4871181052128213,
4.380045556336718,
4.980494252268001
],
[
3.9659415666452174,
4.233180906996575,
7.955992219824001
],
[
1.4149003031866592,
3.540918299246679,
3.6966363143490004
],
[
0.9522494579533456,
3.5122018645013324,
0.7576958566890006
],
[
1.1210273842129899,
3.4796123176070415,
6.595987200210001
],
[
3.832966615844077,
1.747259678269641,
6.595987200210001
],
[
4.0017445421037205,
1.7146701313753496,
0.7576958566890007
],
[
3.539093696870407,
1.6859536966300033,
3.6966363143490004
],
[
0.9880524334118483,
0.9936910888801079,
7.955992219824001
],
[
1.466875894844246,
0.8468264395399648,
4.980494252268001
],
[
1.3220415980818334,
0.8090779699857436,
2.214208556019
]
] |
[
[
5.048447,
0,
3.0912822296075293e-16
],
[
-0.0944529999429338,
5.2268719958766825,
3.2010585522262547e-16
],
[
0,
0,
8.638353
]
] |
[
3,
3,
3,
3,
26,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.804136
| 0
| 0.041621
| 3
| 3
|
[
"Fe",
"Li",
"O",
"Te"
] |
mp-2338
|
mp-2338
|
TbZn2
|
# generated using pymatgen
data_TbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68209809
_cell_length_b 5.68209809
_cell_length_c 5.68209809
_cell_angle_alpha 133.43024184
_cell_angle_beta 101.70170372
_cell_angle_gamma 96.29875261
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZn2
_chemical_formula_sum 'Tb2 Zn4'
_cell_volume 122.18859427
_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 0.22011500 0.47011500 0.75000000 1
Tb Tb1 1 0.77988500 0.52988500 0.25000000 1
Zn Zn2 1 0.20961900 0.16586300 0.04375600 1
Zn Zn3 1 0.79038100 0.83413700 0.95624400 1
Zn Zn4 1 0.62210700 0.16586300 0.45624400 1
Zn Zn5 1 0.37789300 0.83413700 0.54375600 1
|
# generated using pymatgen
data_TbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49230200
_cell_length_b 7.17468600
_cell_length_c 7.58208800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZn2
_chemical_formula_sum 'Tb4 Zn8'
_cell_volume 244.37718832
_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 0.00000000 0.75000000 0.47011500 1.0
Tb Tb1 1 0.00000000 0.25000000 0.52988500 1.0
Tb Tb2 1 0.50000000 0.25000000 0.97011500 1.0
Tb Tb3 1 0.50000000 0.75000000 0.02988500 1.0
Zn Zn4 1 0.00000000 0.04375600 0.16586300 1.0
Zn Zn5 1 0.00000000 0.95624400 0.83413700 1.0
Zn Zn6 1 0.50000000 0.95624400 0.66586300 1.0
Zn Zn7 1 0.50000000 0.04375600 0.33413700 1.0
Zn Zn8 1 0.50000000 0.54375600 0.66586300 1.0
Zn Zn9 1 0.50000000 0.45624400 0.33413700 1.0
Zn Zn10 1 0.00000000 0.45624400 0.16586300 1.0
Zn Zn11 1 0.00000000 0.54375600 0.83413700 1.0
|
[
[
2.4854852325048418,
1.458577367634409,
5.588768960621928
],
[
3.5902914935638677,
3.752767890719588,
3.0215727972082633
],
[
2.3957560568917233,
4.575003522892166,
5.797269223025233
],
[
3.680020669176986,
0.6363417354618315,
2.8130725348049586
],
[
1.25047813544558,
1.5132756474660922,
2.7764097494418274
],
[
4.825298590623128,
3.6980696108879054,
5.833932008388363
]
] |
[
[
4.126407314982393,
0,
1.775820914424813
],
[
1.9493694110863151,
5.211345258353997,
1.1524227530441933
],
[
0,
0,
5.682098090361185
]
] |
[
65,
65,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.389907
| 0
| 0
| 74
| 74
|
[
"Tb",
"Zn"
] |
mp-11706
|
mp-11706
|
Ho2HgO4
|
# generated using pymatgen
data_Ho2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06349109
_cell_length_b 7.06349109
_cell_length_c 10.11815154
_cell_angle_alpha 58.57180707
_cell_angle_beta 58.57180707
_cell_angle_gamma 29.66910737
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2HgO4
_chemical_formula_sum 'Ho4 Hg2 O8'
_cell_volume 210.41249460
_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 0.88108400 0.88108400 0.46287100 1
Ho Ho1 1 0.11891600 0.11891600 0.53712900 1
Ho Ho2 1 0.65887200 0.65887200 0.19991600 1
Ho Ho3 1 0.34112800 0.34112800 0.80008400 1
Hg Hg4 1 0.61367200 0.61367200 0.83814000 1
Hg Hg5 1 0.38632800 0.38632800 0.16186000 1
O O6 1 0.08218600 0.08218600 0.34741200 1
O O7 1 0.91781400 0.91781400 0.65258800 1
O O8 1 0.26815400 0.26815400 0.61166100 1
O O9 1 0.73184600 0.73184600 0.38833900 1
O O10 1 0.70345800 0.70345800 0.94566000 1
O O11 1 0.29654200 0.29654200 0.05434000 1
O O12 1 0.53461400 0.53461400 0.71675000 1
O O13 1 0.46538600 0.46538600 0.28325000 1
|
# generated using pymatgen
data_Ho2HgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.65611799
_cell_length_b 3.61691400
_cell_length_c 10.11815154
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.64338231
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2HgO4
_chemical_formula_sum 'Ho8 Hg4 O16'
_cell_volume 420.82498872
_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 0.11891600 0.00000000 0.46287100 1.0
Ho Ho1 1 0.88108400 0.00000000 0.53712900 1.0
Ho Ho2 1 0.84112800 0.50000000 0.19991600 1.0
Ho Ho3 1 0.15887200 0.50000000 0.80008400 1.0
Ho Ho4 1 0.61891600 0.50000000 0.46287100 1.0
Ho Ho5 1 0.38108400 0.50000000 0.53712900 1.0
Ho Ho6 1 0.34112800 0.00000000 0.19991600 1.0
Ho Ho7 1 0.65887200 0.00000000 0.80008400 1.0
Hg Hg8 1 0.38632800 0.00000000 0.83814000 1.0
Hg Hg9 1 0.61367200 0.00000000 0.16186000 1.0
Hg Hg10 1 0.88632800 0.50000000 0.83814000 1.0
Hg Hg11 1 0.11367200 0.50000000 0.16186000 1.0
O O12 1 0.91781400 0.00000000 0.34741200 1.0
O O13 1 0.08218600 0.00000000 0.65258800 1.0
O O14 1 0.23184600 0.50000000 0.61166100 1.0
O O15 1 0.76815400 0.50000000 0.38833900 1.0
O O16 1 0.29654200 0.00000000 0.94566000 1.0
O O17 1 0.70345800 0.00000000 0.05434000 1.0
O O18 1 0.96538600 0.50000000 0.71675000 1.0
O O19 1 0.03461400 0.50000000 0.28325000 1.0
O O20 1 0.41781400 0.50000000 0.34741200 1.0
O O21 1 0.58218600 0.50000000 0.65258800 1.0
O O22 1 0.73184600 0.00000000 0.61166100 1.0
O O23 1 0.26815400 0.00000000 0.38833900 1.0
O O24 1 0.79654200 0.50000000 0.94566000 1.0
O O25 1 0.20345800 0.50000000 0.05434000 1.0
O O26 1 0.46538600 0.00000000 0.71675000 1.0
O O27 1 0.53461400 0.00000000 0.28325000 1.0
|
[
[
4.318393581091913,
5.224345383310274,
5.8445500736713045
],
[
0.7692390490560349,
1.5170846800223,
5.146298202454373
],
[
3.0788941493617754,
3.2516613767478337,
2.9421932910287243
],
[
2.0087384807861723,
3.4897686865847404,
8.048654985096956
],
[
3.6186824337011547,
6.299974257065303,
9.1833616839665
],
[
1.4689501964467935,
0.4414558062672702,
1.807486592159179
],
[
1.0465125150491972,
3.291274019799977,
3.8232324331909284
],
[
4.04112011509875,
3.450156043532595,
7.16761584293475
],
[
2.2678890378605505,
5.7439073982913165,
6.8120662984639635
],
[
2.8197435922873977,
0.9975226650412578,
4.178781977661716
],
[
3.492216509284855,
4.364563617323029,
9.786819122543006
],
[
1.5954161208630924,
2.3768664460095454,
1.2040291535826733
],
[
2.2237648889995216,
1.4428143450145636,
7.02261349506211
],
[
2.8638677411484257,
5.2986157183180085,
3.9682347810635683
]
] |
[
[
3.540012159473717,
0,
0.741876529434853
],
[
1.5476204706742307,
6.741430063332574,
1.432095652690566
],
[
0,
0,
8.81687609400026
]
] |
[
67,
67,
67,
67,
80,
80,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.060457
| 2.1233
| 0.003035
| 12
| 12
|
[
"Hg",
"Ho",
"O"
] |
mp-1225677
|
mp-1225677
|
CuAu
|
# generated using pymatgen
data_CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57072643
_cell_length_b 4.57072643
_cell_length_c 4.57072655
_cell_angle_alpha 36.80822861
_cell_angle_beta 36.80822861
_cell_angle_gamma 36.80823313
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAu
_chemical_formula_sum 'Cu1 Au1'
_cell_volume 30.70270060
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88611385
_cell_length_b 2.88611385
_cell_length_c 12.76851227
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAu
_chemical_formula_sum 'Cu3 Au3'
_cell_volume 92.10810482
_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
Cu Cu0 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu1 1 1.00000000 1.00000000 0.50000000 1.0
Cu Cu2 1 0.66666667 0.33333333 0.83333333 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
Au Au4 1 0.66666667 0.33333333 0.33333333 1.0
Au Au5 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.9780769824208382,
1.2264470963022829,
3.1965590398704844
],
[
0,
0,
0
]
] |
[
[
2.7384985905765755,
0,
0.9111957648704844
],
[
1.217655374265101,
2.452894192604566,
0.9111957648704844
],
[
0,
0,
4.57072655
]
] |
[
29,
79
] |
[
1,
1,
1
] | 0.024035
| 0
| 0.072172
| 166
| 166
|
[
"Au",
"Cu"
] |
mp-1223532
|
mp-1223532
|
KLaCO4
|
# generated using pymatgen
data_KLaCO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68609700
_cell_length_b 4.76061900
_cell_length_c 12.19638400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaCO4
_chemical_formula_sum 'K2 La2 C2 O8'
_cell_volume 214.02340771
_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 0.60579300 1
K K1 1 0.50000000 0.50000000 0.39420700 1
La La2 1 0.00000000 0.00000000 0.90216200 1
La La3 1 0.50000000 0.50000000 0.09783800 1
C C4 1 0.00000000 0.00000000 0.28497700 1
C C5 1 0.50000000 0.50000000 0.71502300 1
O O6 1 0.00000000 0.00000000 0.39203400 1
O O7 1 0.50000000 0.50000000 0.60796600 1
O O8 1 0.50000000 0.00000000 0.01423900 1
O O9 1 0.00000000 0.50000000 0.98576100 1
O O10 1 0.00000000 0.76290800 0.23252800 1
O O11 1 0.00000000 0.23709200 0.23252800 1
O O12 1 0.50000000 0.73709200 0.76747200 1
O O13 1 0.50000000 0.26290800 0.76747200 1
|
# generated using pymatgen
data_KLaCO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68609700
_cell_length_b 4.76061900
_cell_length_c 12.19638400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaCO4
_chemical_formula_sum 'K2 La2 C2 O8'
_cell_volume 214.02340771
_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 0.60579300 1.0
K K1 1 0.50000000 0.50000000 0.39420700 1.0
La La2 1 0.00000000 0.00000000 0.90216200 1.0
La La3 1 0.50000000 0.50000000 0.09783800 1.0
C C4 1 0.00000000 0.00000000 0.28497700 1.0
C C5 1 0.50000000 0.50000000 0.71502300 1.0
O O6 1 0.00000000 0.00000000 0.39203400 1.0
O O7 1 0.50000000 0.50000000 0.60796600 1.0
O O8 1 0.50000000 0.00000000 0.01423900 1.0
O O9 1 0.00000000 0.50000000 0.98576100 1.0
O O10 1 0.00000000 0.76290800 0.23252800 1.0
O O11 1 0.00000000 0.23709200 0.23252800 1.0
O O12 1 0.50000000 0.73709200 0.76747200 1.0
O O13 1 0.50000000 0.26290800 0.76747200 1.0
|
[
[
0,
0,
7.388484052512
],
[
1.8430484999999999,
2.3803095,
4.807899947488
],
[
0,
0,
11.003114182208
],
[
1.8430484999999999,
2.3803095,
1.1932698177920003
],
[
0,
0,
3.4756889231679997
],
[
1.8430484999999999,
2.3803095,
8.720695076832
],
[
0,
0,
4.781397205056
],
[
1.8430484999999999,
2.3803095,
7.414986794944
],
[
1.8430485,
0,
0.1736643117760001
],
[
-1.4575192050775185e-16,
2.3803095,
12.022719688224
],
[
-2.223906123414559e-16,
3.631914320052,
2.8360007787520005
],
[
-6.911322867404781e-17,
1.128704679948,
2.836000778752
],
[
1.8430484999999999,
3.509014179948,
9.360383221248002
],
[
1.8430485,
1.251604820052,
9.360383221248
]
] |
[
[
3.686097,
0,
2.2570834461983307e-16
],
[
-2.915038410155037e-16,
4.760619,
2.915038410155037e-16
],
[
0,
0,
12.196384
]
] |
[
19,
19,
57,
57,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.714179
| 3.7366
| 0.066484
| 59
| 59
|
[
"C",
"K",
"La",
"O"
] |
mp-20155
|
mp-20155
|
CoSn2
|
# generated using pymatgen
data_CoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27576034
_cell_length_b 5.27576034
_cell_length_c 5.27576034
_cell_angle_alpha 105.59487423
_cell_angle_beta 105.59487423
_cell_angle_gamma 117.53773466
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSn2
_chemical_formula_sum 'Co2 Sn4'
_cell_volume 111.33794025
_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
Co Co0 1 0.75000000 0.75000000 0.00000000 1
Co Co1 1 0.25000000 0.25000000 0.00000000 1
Sn Sn2 1 0.66615000 0.16615000 0.83230000 1
Sn Sn3 1 0.33385000 0.83385000 0.16770000 1
Sn Sn4 1 0.83385000 0.66615000 0.50000000 1
Sn Sn5 1 0.16615000 0.33385000 0.50000000 1
|
# generated using pymatgen
data_CoSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37981600
_cell_length_b 6.37981600
_cell_length_c 5.47087600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSn2
_chemical_formula_sum 'Co4 Sn8'
_cell_volume 222.67588067
_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
Co Co0 1 0.00000000 0.00000000 0.25000000 1.0
Co Co1 1 0.00000000 0.00000000 0.75000000 1.0
Co Co2 1 0.50000000 0.50000000 0.75000000 1.0
Co Co3 1 0.50000000 0.50000000 0.25000000 1.0
Sn Sn4 1 0.16615000 0.66615000 0.00000000 1.0
Sn Sn5 1 0.33385000 0.83385000 0.50000000 1.0
Sn Sn6 1 0.16615000 0.33385000 0.50000000 1.0
Sn Sn7 1 0.33385000 0.16615000 0.00000000 1.0
Sn Sn8 1 0.66615000 0.16615000 0.50000000 1.0
Sn Sn9 1 0.83385000 0.33385000 0.00000000 1.0
Sn Sn10 1 0.66615000 0.83385000 0.00000000 1.0
Sn Sn11 1 0.83385000 0.66615000 0.50000000 1.0
|
[
[
0.5383248767726111,
1.038251656438333,
-0.7091509634418852
],
[
1.614974630317834,
3.1147549693150003,
-2.1274528903256575
],
[
1.2099452686319765,
0.690022050868916,
1.9287292066191115
],
[
0.9433542384584686,
3.4629845748844175,
0.5104272796133441
],
[
-1.1063504204384604,
2.766525363745583,
3.21056263705477
],
[
3.259649927528906,
1.3864812620077505,
-0.7714061508223137
]
] |
[
[
5.081541774173522,
0,
-1.4183019265200387
],
[
-2.9282422670830766,
4.153006625753334,
-1.4183019272475048
],
[
0,
0,
5.275760339999999
]
] |
[
27,
27,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.060167
| 0
| 0.012928
| 140
| 140
|
[
"Co",
"Sn"
] |
mp-1079988
|
mp-1079988
|
La2Al2Ge
|
# generated using pymatgen
data_La2Al2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.73876166
_cell_length_b 13.73876166
_cell_length_c 4.59587500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.69416336
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al2Ge
_chemical_formula_sum 'La4 Al4 Ge2'
_cell_volume 258.05345280
_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 0.20355700 0.79644300 0.75000000 1
La La1 1 0.79644300 0.20355700 0.25000000 1
La La2 1 0.57549400 0.42450600 0.75000000 1
La La3 1 0.42450600 0.57549400 0.25000000 1
Al Al4 1 0.88141800 0.11858200 0.75000000 1
Al Al5 1 0.11858200 0.88141800 0.25000000 1
Al Al6 1 0.97640100 0.02359900 0.75000000 1
Al Al7 1 0.02359900 0.97640100 0.25000000 1
Ge Ge8 1 0.32591200 0.67408800 0.75000000 1
Ge Ge9 1 0.67408800 0.32591200 0.25000000 1
|
# generated using pymatgen
data_La2Al2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13395200
_cell_length_b 27.16476999
_cell_length_c 4.59587500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al2Ge
_chemical_formula_sum 'La8 Al8 Ge4'
_cell_volume 516.10690523
_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
La La0 1 0.00000000 0.79644300 0.75000000 1.0
La La1 1 0.50000000 0.70355700 0.25000000 1.0
La La2 1 0.50000000 0.92450600 0.75000000 1.0
La La3 1 0.00000000 0.57549400 0.25000000 1.0
La La4 1 0.50000000 0.29644300 0.75000000 1.0
La La5 1 0.00000000 0.20355700 0.25000000 1.0
La La6 1 0.00000000 0.42450600 0.75000000 1.0
La La7 1 0.50000000 0.07549400 0.25000000 1.0
Al Al8 1 0.50000000 0.61858200 0.75000000 1.0
Al Al9 1 0.00000000 0.88141800 0.25000000 1.0
Al Al10 1 0.50000000 0.52359900 0.75000000 1.0
Al Al11 1 0.00000000 0.97640100 0.25000000 1.0
Al Al12 1 0.00000000 0.11858200 0.75000000 1.0
Al Al13 1 0.50000000 0.38141800 0.25000000 1.0
Al Al14 1 0.00000000 0.02359900 0.75000000 1.0
Al Al15 1 0.50000000 0.47640100 0.25000000 1.0
Ge Ge16 1 0.00000000 0.67408800 0.75000000 1.0
Ge Ge17 1 0.50000000 0.82591200 0.25000000 1.0
Ge Ge18 1 0.50000000 0.17408800 0.75000000 1.0
Ge Ge19 1 0.00000000 0.32591200 0.25000000 1.0
|
[
[
0.8319168450264203,
3.4469062500000005,
5.466640579126566
],
[
3.2549818861713224,
1.14896875,
7.650174229020273
],
[
2.351985698411914,
3.4469062500000005,
1.7164614639596971
],
[
1.7349130327858289,
1.14896875,
11.400353344187144
],
[
3.602266105854851,
3.4469062500000005,
9.932226839401052
],
[
0.4846326253428914,
1.14896875,
3.184587968745789
],
[
3.990452008040206,
3.4469062500000005,
12.483050059075044
],
[
0.09644672315753662,
1.14896875,
0.6337647490717983
],
[
1.3319693392821195,
3.4469062500000005,
8.752554637886673
],
[
2.754929391915623,
1.14896875,
4.364260170260166
]
] |
[
[
4.08689873119774,
0,
-0.62194685185316
],
[
1.7595623169180896e-15,
4.595875,
2.814161804015671e-16
],
[
0,
0,
13.73876166
]
] |
[
57,
57,
57,
57,
13,
13,
13,
13,
32,
32
] |
[
1,
1,
1
] | -0.638466
| 0
| 0.002869
| 63
| 63
|
[
"Al",
"Ge",
"La"
] |
mp-867138
|
mp-867138
|
EuSnAu2
|
# generated using pymatgen
data_EuSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09799806
_cell_length_b 5.09799806
_cell_length_c 5.09799806
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSnAu2
_chemical_formula_sum 'Eu1 Sn1 Au2'
_cell_volume 93.68800696
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_EuSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20965800
_cell_length_b 7.20965800
_cell_length_c 7.20965800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSnAu2
_chemical_formula_sum 'Eu4 Sn4 Au8'
_cell_volume 374.75202744
_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
Eu Eu0 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.943330552269189,
2.0812489927830917,
5.097998060000001
],
[
0,
0,
0
],
[
1.4716652761345952,
1.0406244963915463,
2.548999030000002
],
[
4.414995828403784,
3.121873489174636,
7.64699709
]
] |
[
[
4.414995828403784,
0,
2.54899903
],
[
1.4716652761345947,
4.16249798556618,
2.54899903
],
[
0,
0,
5.097998059999999
]
] |
[
63,
50,
79,
79
] |
[
1,
1,
1
] | -0.606362
| 0
| 0
| 225
| 225
|
[
"Au",
"Eu",
"Sn"
] |
mp-4964
|
mp-4964
|
YSbPt
|
# generated using pymatgen
data_YSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68520468
_cell_length_b 4.68520468
_cell_length_c 4.68520468
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSbPt
_chemical_formula_sum 'Y1 Sb1 Pt1'
_cell_volume 72.72281932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62588000
_cell_length_b 6.62588000
_cell_length_c 6.62588000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSbPt
_chemical_formula_sum 'Y4 Sb4 Pt4'
_cell_volume 290.89127739
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.50000000 1.0
Y Y1 1 0.00000000 0.50000000 0.00000000 1.0
Y Y2 1 0.50000000 0.00000000 0.00000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt9 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt10 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.705004183206494,
1.9127268010832907,
4.685204679999999
],
[
0,
0,
0
],
[
4.057506274809741,
2.869090201624936,
7.027807019999999
]
] |
[
[
4.057506274809742,
0,
2.3426023399999996
],
[
1.3525020916032466,
3.8254536021665815,
2.3426023399999996
],
[
0,
0,
4.685204679999999
]
] |
[
39,
51,
78
] |
[
1,
1,
1
] | -1.277637
| 0.1098
| 0
| 216
| 216
|
[
"Y",
"Sb",
"Pt"
] |
mp-1221643
|
mp-1221643
|
MnCdS2
|
# generated using pymatgen
data_MnCdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09952629
_cell_length_b 4.09952629
_cell_length_c 6.64416400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000476
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdS2
_chemical_formula_sum 'Mn1 Cd1 S2'
_cell_volume 96.70263483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00147100 1
Cd Cd1 1 0.66666700 0.33333300 0.49820100 1
S S2 1 0.66666700 0.33333300 0.11179700 1
S S3 1 0.00000000 0.00000000 0.63853200 1
|
# generated using pymatgen
data_MnCdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09952629
_cell_length_b 4.09952629
_cell_length_c 6.64416400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCdS2
_chemical_formula_sum 'Mn1 Cd1 S2'
_cell_volume 96.70263924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00147100 1.0
Cd Cd1 1 0.66666667 0.33333333 0.49820100 1.0
S S2 1 0.66666667 0.33333333 0.11179700 1.0
S S3 1 0.00000000 0.00000000 0.63853200 1.0
|
[
[
0,
0,
6.634390434756
],
[
3.6639113983328333e-16,
2.3668626638446297,
3.3340348510360003
],
[
3.6639113983328333e-16,
2.3668626638446297,
5.9013663972920005
],
[
0,
0,
2.4016526727520002
]
] |
[
[
4.099525995049843,
0,
1.1613011993436963e-15
],
[
-2.0497629975249216,
3.550293995766944,
2.510235874534462e-16
],
[
0,
0,
6.644164
]
] |
[
25,
48,
16,
16
] |
[
1,
1,
1
] | -0.822196
| 0.5464
| 0
| 156
| 156
|
[
"Cd",
"Mn",
"S"
] |
mp-2459
|
mp-2459
|
YbIn
|
# generated using pymatgen
data_YbIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83062100
_cell_length_b 3.83062100
_cell_length_c 3.83062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn
_chemical_formula_sum 'Yb1 In1'
_cell_volume 56.20921959
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YbIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83062100
_cell_length_b 3.83062100
_cell_length_c 3.83062100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn
_chemical_formula_sum 'Yb1 In1'
_cell_volume 56.20921959
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9153104999999997,
1.9153105,
1.9153105000000001
],
[
0,
0,
0
]
] |
[
[
3.830621,
0,
2.3455788731983166e-16
],
[
-2.3455788731983166e-16,
3.830621,
2.3455788731983166e-16
],
[
0,
0,
3.830621
]
] |
[
70,
49
] |
[
1,
1,
1
] | -0.498422
| 0
| 0
| 221
| 221
|
[
"Yb",
"In"
] |
mp-4908
|
mp-4908
|
Y(CoGe)2
|
# generated using pymatgen
data_Y(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79599069
_cell_length_b 5.79599069
_cell_length_c 5.79599069
_cell_angle_alpha 140.00331516
_cell_angle_beta 140.00331516
_cell_angle_gamma 57.84826504
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(CoGe)2
_chemical_formula_sum 'Y1 Co2 Ge2'
_cell_volume 79.72873644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62803400 0.62803400 0.00000000 1
Ge Ge4 1 0.37196600 0.37196600 0.00000000 1
|
# generated using pymatgen
data_Y(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96437600
_cell_length_b 3.96437600
_cell_length_c 10.14600799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(CoGe)2
_chemical_formula_sum 'Y2 Co4 Ge4'
_cell_volume 159.45747257
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87196600 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62803400 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37196600 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12803400 1.0
|
[
[
0,
0,
0
],
[
2.670644996159414,
0.9231281247507991,
1.542206672312337
],
[
0.5612667975580489,
2.7693843742523967,
1.5422066723776728
],
[
2.029750491455552,
2.3190233947989727,
-0.21879502247749424
],
[
1.20216130226191,
1.3734891042042228,
3.3032083671675045
]
] |
[
[
3.7253340954600964,
0,
-1.3557886727203305
],
[
-0.4934223017426337,
3.6925124990031954,
-1.3557886725896595
],
[
0,
0,
5.79599069
]
] |
[
39,
27,
27,
32,
32
] |
[
1,
1,
1
] | -0.61593
| 0
| 0
| 139
| 139
|
[
"Y",
"Co",
"Ge"
] |
mp-17578
|
mp-17578
|
Yb4Ge6Ir7
|
# generated using pymatgen
data_Yb4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22775622
_cell_length_b 7.22775622
_cell_length_c 7.22775622
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Ge6Ir7
_chemical_formula_sum 'Yb4 Ge6 Ir7'
_cell_volume 290.66222775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.50000000 0.00000000 1
Yb Yb2 1 0.00000000 0.00000000 0.50000000 1
Yb Yb3 1 0.50000000 0.00000000 0.00000000 1
Ge Ge4 1 0.68334000 0.00000000 0.68334000 1
Ge Ge5 1 0.31666000 0.00000000 0.31666000 1
Ge Ge6 1 0.00000000 0.31666000 0.31666000 1
Ge Ge7 1 0.00000000 0.68334000 0.68334000 1
Ge Ge8 1 0.68334000 0.68334000 0.00000000 1
Ge Ge9 1 0.31666000 0.31666000 0.00000000 1
Ir Ir10 1 0.25000000 0.50000000 0.75000000 1
Ir Ir11 1 0.25000000 0.75000000 0.50000000 1
Ir Ir12 1 0.50000000 0.25000000 0.75000000 1
Ir Ir13 1 0.50000000 0.75000000 0.25000000 1
Ir Ir14 1 0.75000000 0.50000000 0.25000000 1
Ir Ir15 1 0.00000000 0.00000000 0.00000000 1
Ir Ir16 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Yb4Ge6Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34589400
_cell_length_b 8.34589400
_cell_length_c 8.34589400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4Ge6Ir7
_chemical_formula_sum 'Yb8 Ge12 Ir14'
_cell_volume 581.32445528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb2 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb3 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.75000000 0.25000000 1.0
Yb Yb6 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb7 1 0.75000000 0.25000000 0.25000000 1.0
Ge Ge8 1 0.68334000 0.00000000 0.00000000 1.0
Ge Ge9 1 0.31666000 0.00000000 0.00000000 1.0
Ge Ge10 1 0.00000000 0.31666000 0.00000000 1.0
Ge Ge11 1 0.00000000 0.68334000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.31666000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.68334000 1.0
Ge Ge14 1 0.18334000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.81666000 0.50000000 0.50000000 1.0
Ge Ge16 1 0.50000000 0.81666000 0.50000000 1.0
Ge Ge17 1 0.50000000 0.18334000 0.50000000 1.0
Ge Ge18 1 0.50000000 0.50000000 0.81666000 1.0
Ge Ge19 1 0.50000000 0.50000000 0.18334000 1.0
Ir Ir20 1 0.25000000 0.50000000 0.00000000 1.0
Ir Ir21 1 0.00000000 0.50000000 0.75000000 1.0
Ir Ir22 1 0.50000000 0.25000000 0.00000000 1.0
Ir Ir23 1 0.00000000 0.25000000 0.50000000 1.0
Ir Ir24 1 0.25000000 0.00000000 0.50000000 1.0
Ir Ir25 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir26 1 0.50000000 0.00000000 0.75000000 1.0
Ir Ir27 1 0.75000000 0.00000000 0.50000000 1.0
Ir Ir28 1 0.50000000 0.00000000 0.25000000 1.0
Ir Ir29 1 0.00000000 0.75000000 0.50000000 1.0
Ir Ir30 1 0.50000000 0.75000000 0.00000000 1.0
Ir Ir31 1 0.75000000 0.50000000 0.00000000 1.0
Ir Ir32 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir33 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
3.4071969579444055,
4.444258652117334e-17,
-1.2046260372007598
],
[
-1.703598478972203,
2.9507191206227863,
6.023130183600379
],
[
1.7035984789722025,
2.9507191206227863,
1.2046260363996204
],
[
3.638761076134322e-17,
6.302519059071479e-17,
3.61387811
],
[
1.0789229887026757,
1.8687494334728234,
-1.5258275232525917
],
[
2.32827396924173,
4.03268880777275,
-3.2926766239481675
],
[
1.2493509805390546,
5.901438241245573,
0.8834245500540254
],
[
-1.2493509805390546,
5.901438241245573,
-0.8834245500540248
],
[
-2.32827396924173,
4.032688807772749,
3.292676623948167
],
[
-1.0789229887026752,
1.868749433472823,
1.5258275232525922
],
[
-0.8517992394861017,
4.42607868093418,
1.2046260368001906
],
[
2.555397718458305,
1.4753595603113927,
3.61387810959943
],
[
-2.220446049250313e-16,
2.9507191206227863,
3.6138781100000004
],
[
3.4071969579444064,
2.950719120622786,
-1.2046260372007604
],
[
4.258996197430506,
1.4753595603113931,
1.2046260359990502
],
[
0,
0,
0
],
[
0.851799239486101,
4.42607868093418,
-1.2046260368001898
]
] |
[
[
6.814393915888811,
0,
-2.409252074401521
],
[
-3.407196957944406,
5.901438241245573,
-2.40925207279924
],
[
0,
0,
7.22775622
]
] |
[
70,
70,
70,
70,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.739832
| 0
| 0
| 229
| 229
|
[
"Ge",
"Ir",
"Yb"
] |
mp-1216135
|
mp-1216135
|
Y4ZrSi3
|
# generated using pymatgen
data_Y4ZrSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36904339
_cell_length_b 8.36904339
_cell_length_c 6.20049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999514
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4ZrSi3
_chemical_formula_sum 'Y8 Zr2 Si6'
_cell_volume 376.10442493
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.66666700 0.33333300 0.00000000 1
Y Y1 1 0.33333300 0.66666700 0.00000000 1
Y Y2 1 0.00000000 0.75414600 0.25704200 1
Y Y3 1 0.24585400 0.24585400 0.25704200 1
Y Y4 1 0.75414600 0.00000000 0.25704200 1
Y Y5 1 0.00000000 0.24585400 0.74295800 1
Y Y6 1 0.75414600 0.75414600 0.74295800 1
Y Y7 1 0.24585400 0.00000000 0.74295800 1
Zr Zr8 1 0.33333300 0.66666700 0.50000000 1
Zr Zr9 1 0.66666700 0.33333300 0.50000000 1
Si Si10 1 0.00000000 0.39815600 0.27592000 1
Si Si11 1 0.60184400 0.60184400 0.27592000 1
Si Si12 1 0.39815600 0.00000000 0.27592000 1
Si Si13 1 0.00000000 0.60184400 0.72408000 1
Si Si14 1 0.39815600 0.39815600 0.72408000 1
Si Si15 1 0.60184400 0.00000000 0.72408000 1
|
# generated using pymatgen
data_Y4ZrSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36904339
_cell_length_b 8.36904339
_cell_length_c 6.20049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4ZrSi3
_chemical_formula_sum 'Y8 Zr2 Si6'
_cell_volume 376.10440691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.66666667 0.33333333 0.00000000 1.0
Y Y1 1 0.33333333 0.66666667 0.00000000 1.0
Y Y2 1 0.00000000 0.75414600 0.25704200 1.0
Y Y3 1 0.24585400 0.24585400 0.25704200 1.0
Y Y4 1 0.75414600 0.00000000 0.25704200 1.0
Y Y5 1 0.00000000 0.24585400 0.74295800 1.0
Y Y6 1 0.75414600 0.75414600 0.74295800 1.0
Y Y7 1 0.24585400 0.00000000 0.74295800 1.0
Zr Zr8 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr9 1 0.66666667 0.33333333 0.50000000 1.0
Si Si10 1 0.00000000 0.39815600 0.27592000 1.0
Si Si11 1 0.60184400 0.60184400 0.27592000 1.0
Si Si12 1 0.39815600 0.00000000 0.27592000 1.0
Si Si13 1 0.00000000 0.60184400 0.72408000 1.0
Si Si14 1 0.39815600 0.39815600 0.72408000 1.0
Si Si15 1 0.60184400 0.00000000 0.72408000 1.0
|
[
[
9.24957252756402e-16,
2.4159348453526346,
4.184521490073161
],
[
6.2004920000000014,
4.831869690705269,
-4.098536787061447e-7
],
[
4.606705135336,
3.9567663732775273e-16,
6.311480596394941
],
[
4.606705135336002,
5.465902799649924,
5.213302628168261
],
[
4.606705135336001,
1.781901736407979,
1.0287812456562804
],
[
1.5937868646640025,
7.247804536057903,
-2.126959516175458
],
[
1.5937868646640005,
1.781901736407979,
7.340261842051221
],
[
1.5937868646640019,
5.465902799649924,
3.1557398345632013
],
[
3.1002460000000016,
4.831869690705269,
-4.0985367915023393e-7
],
[
3.1002460000000007,
2.4159348453526346,
4.184521490073161
],
[
4.489652247360003,
7.247804536057903,
-0.8523374697916779
],
[
4.489652247360001,
2.88575686285867,
6.702950725227028
],
[
4.489652247360002,
4.362047673199233,
2.5184289050036144
],
[
1.7108397526400003,
1.4156614494571765e-16,
5.036858550011161
],
[
1.710839752640002,
4.362047673199232,
5.8506137449924545
],
[
1.7108397526400014,
2.8857568628586696,
1.6660921752158675
]
] |
[
[
6.200492,
0,
3.796706340469385e-16
],
[
2.774871758269205e-15,
7.247804536057903,
-4.184522309780518
],
[
0,
0,
8.36904339
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
40,
40,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.686656
| 0
| 0.031414
| 162
| 162
|
[
"Si",
"Y",
"Zr"
] |
mp-557522
|
mp-557522
|
PCl2OF
|
# generated using pymatgen
data_PCl2OF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76086500
_cell_length_b 9.77851000
_cell_length_c 10.03144780
_cell_angle_alpha 63.94021369
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PCl2OF
_chemical_formula_sum 'P4 Cl8 O4 F4'
_cell_volume 507.64821913
_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
P P0 1 0.36855900 0.45056300 0.22568000 1
P P1 1 0.63144100 0.54943700 0.77432000 1
P P2 1 0.13144100 0.95056300 0.22568000 1
P P3 1 0.86855900 0.04943700 0.77432000 1
Cl Cl4 1 0.58666100 0.61876400 0.19708900 1
Cl Cl5 1 0.70287800 0.09817500 0.58361300 1
Cl Cl6 1 0.91333900 0.11876400 0.19708900 1
Cl Cl7 1 0.41333900 0.38123600 0.80291100 1
Cl Cl8 1 0.08666100 0.88123600 0.80291100 1
Cl Cl9 1 0.20287800 0.40182500 0.41638700 1
Cl Cl10 1 0.29712200 0.90182500 0.41638700 1
Cl Cl11 1 0.79712200 0.59817500 0.58361300 1
O O12 1 0.02862700 0.81922500 0.21380100 1
O O13 1 0.52862700 0.68077500 0.78619900 1
O O14 1 0.47137300 0.31922500 0.21380100 1
O O15 1 0.97137300 0.18077500 0.78619900 1
F F16 1 0.17413600 0.53346000 0.10837900 1
F F17 1 0.67413600 0.96654000 0.89162100 1
F F18 1 0.82586400 0.46654000 0.89162100 1
F F19 1 0.32586400 0.03346000 0.10837900 1
|
# generated using pymatgen
data_PCl2OF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77851000
_cell_length_b 5.76086500
_cell_length_c 10.03144780
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.05978631
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PCl2OF
_chemical_formula_sum 'P4 Cl8 O4 F4'
_cell_volume 507.64821931
_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
P P0 1 0.54943700 0.36855900 0.22568000 1.0
P P1 1 0.45056300 0.63144100 0.77432000 1.0
P P2 1 0.04943700 0.13144100 0.22568000 1.0
P P3 1 0.95056300 0.86855900 0.77432000 1.0
Cl Cl4 1 0.38123600 0.58666100 0.19708900 1.0
Cl Cl5 1 0.90182500 0.70287800 0.58361300 1.0
Cl Cl6 1 0.88123600 0.91333900 0.19708900 1.0
Cl Cl7 1 0.61876400 0.41333900 0.80291100 1.0
Cl Cl8 1 0.11876400 0.08666100 0.80291100 1.0
Cl Cl9 1 0.59817500 0.20287800 0.41638700 1.0
Cl Cl10 1 0.09817500 0.29712200 0.41638700 1.0
Cl Cl11 1 0.40182500 0.79712200 0.58361300 1.0
O O12 1 0.18077500 0.02862700 0.21380100 1.0
O O13 1 0.31922500 0.52862700 0.78619900 1.0
O O14 1 0.68077500 0.47137300 0.21380100 1.0
O O15 1 0.81922500 0.97137300 0.78619900 1.0
F F16 1 0.46654000 0.17413600 0.10837900 1.0
F F17 1 0.03346000 0.67413600 0.89162100 1.0
F F18 1 0.53346000 0.82586400 0.89162100 1.0
F F19 1 0.96654000 0.32586400 0.10837900 1.0
|
[
[
3.637646356464999,
4.826468250318012,
-0.09636619775838638
],
[
2.123218643535,
3.9579205882895305,
5.832028789877618
],
[
5.003651143535,
0.43427383101423966,
2.0515264061819996
],
[
0.7572138564649996,
8.350115007593303,
3.684136185937231
],
[
2.3811901782350002,
3.348925263275385,
0.3393800459425662
],
[
1.7116797305299996,
7.921981464377247,
1.9804368498043246
],
[
0.49924232176499944,
7.741119682579156,
-1.808512557997819
],
[
3.379674821764999,
5.435463575332157,
5.396282546176664
],
[
5.261622678235,
1.0432691560283869,
7.5441751501170495
],
[
4.59211223053,
5.254601793534067,
1.6073331383745213
],
[
4.04918526947,
0.8624073742302966,
3.7552257423149054
],
[
1.168752769469999,
3.5297870450734754,
4.12832945374471
],
[
5.595948717645,
1.5879978922992786,
1.3681630001331542
],
[
2.7155162176450003,
2.8041965270044926,
6.515392195926461
],
[
3.045348782354999,
5.98019231160305,
-0.7797296038072313
],
[
0.16491628235499867,
7.196390946308264,
4.367499591986076
],
[
4.75769101236,
4.098268768763963,
-0.9169573497684941
],
[
1.8772585123599996,
0.2939256505398088,
8.800512545828111
],
[
1.003173987639999,
4.68612006984358,
6.652619941887726
],
[
3.88360648764,
8.490463188067734,
-3.06484995370888
]
] |
[
[
5.760865,
0,
3.527512441285008e-16
],
[
-5.378886836833231e-16,
8.784388838607542,
-4.295785207880771
],
[
0,
0,
10.0314478
]
] |
[
15,
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.001798
| 5.0026
| 0.000023
| 14
| 14
|
[
"Cl",
"F",
"O",
"P"
] |
mp-756967
|
mp-756967
|
Li2CrO4
|
# generated using pymatgen
data_Li2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06825000
_cell_length_b 5.36152800
_cell_length_c 6.65923300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO4
_chemical_formula_sum 'Li4 Cr2 O8'
_cell_volume 180.95509602
_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 0.99252600 0.32204100 0.24640400 1
Li Li1 1 0.49252600 0.67795900 0.25359600 1
Li Li2 1 0.49252600 0.67795900 0.74640400 1
Li Li3 1 0.99252600 0.32204100 0.75359600 1
Cr Cr4 1 0.00170600 0.82188000 0.00000000 1
Cr Cr5 1 0.50170600 0.17812000 0.50000000 1
O O6 1 0.91589000 0.12110600 0.00000000 1
O O7 1 0.32859400 0.79610100 0.00000000 1
O O8 1 0.88433000 0.67833100 0.20324800 1
O O9 1 0.38433000 0.32166900 0.29675200 1
O O10 1 0.82859400 0.20389900 0.50000000 1
O O11 1 0.41589000 0.87889400 0.50000000 1
O O12 1 0.38433000 0.32166900 0.70324800 1
O O13 1 0.88433000 0.67833100 0.79675200 1
|
# generated using pymatgen
data_Li2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06825000
_cell_length_b 5.36152800
_cell_length_c 6.65923300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO4
_chemical_formula_sum 'Li4 Cr2 O8'
_cell_volume 180.95509602
_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 0.99252600 0.32204100 0.75359600 1.0
Li Li1 1 0.49252600 0.67795900 0.74640400 1.0
Li Li2 1 0.49252600 0.67795900 0.25359600 1.0
Li Li3 1 0.99252600 0.32204100 0.24640400 1.0
Cr Cr4 1 0.00170600 0.82188000 0.00000000 1.0
Cr Cr5 1 0.50170600 0.17812000 0.50000000 1.0
O O6 1 0.91589000 0.12110600 0.00000000 1.0
O O7 1 0.32859400 0.79610100 0.00000000 1.0
O O8 1 0.88433000 0.67833100 0.79675200 1.0
O O9 1 0.38433000 0.32166900 0.70324800 1.0
O O10 1 0.82859400 0.20389900 0.50000000 1.0
O O11 1 0.41589000 0.87889400 0.50000000 1.0
O O12 1 0.38433000 0.32166900 0.29675200 1.0
O O13 1 0.88433000 0.67833100 0.20324800 1.0
|
[
[
5.0303698995,
1.726631838648,
1.6408616481320006
],
[
2.4962448994999997,
3.6348961613519997,
1.6887548518680005
],
[
2.4962448994999997,
3.6348961613519997,
4.970478148132
],
[
5.0303698995,
1.726631838648,
5.018371351868001
],
[
0.008646434499999729,
4.40653263264,
2.703517456117699e-16
],
[
2.5427714345,
0.95499536736,
3.3296165
],
[
4.6419594925,
0.649313209968,
3.239970089246601e-16
],
[
1.6653965404999997,
4.268317802327999,
3.633352138499525e-16
],
[
4.4820055225,
3.636890649768,
1.3534757887840008
],
[
1.9478805225,
1.7246373502319998,
1.9761407112160005
],
[
4.1995215405,
1.093210197672,
3.3296165000000006
],
[
2.1078344924999994,
4.712214790031999,
3.3296165000000006
],
[
1.9478805225,
1.7246373502319998,
4.6830922887840005
],
[
4.4820055225,
3.636890649768,
5.305757211216001
]
] |
[
[
5.06825,
0,
3.1034080698892866e-16
],
[
-3.282989051869455e-16,
5.361528,
3.282989051869455e-16
],
[
0,
0,
6.659233
]
] |
[
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.067955
| 3.0674
| 0.020319
| 31
| 31
|
[
"Cr",
"Li",
"O"
] |
mp-19820
|
mp-19820
|
TmPb3
|
# generated using pymatgen
data_TmPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87909600
_cell_length_b 4.87909600
_cell_length_c 4.87909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPb3
_chemical_formula_sum 'Tm1 Pb3'
_cell_volume 116.14969931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.00000000 1
Pb Pb2 1 0.50000000 0.00000000 0.50000000 1
Pb Pb3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TmPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87909600
_cell_length_b 4.87909600
_cell_length_c 4.87909600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmPb3
_chemical_formula_sum 'Tm1 Pb3'
_cell_volume 116.14969931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb2 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.439548,
2.439548,
2.987584649566327e-16
],
[
2.439548,
0,
2.439548
],
[
-1.4937923247831635e-16,
2.439548,
2.439548
]
] |
[
[
4.879096,
0,
2.987584649566327e-16
],
[
-2.987584649566327e-16,
4.879096,
2.987584649566327e-16
],
[
0,
0,
4.879096
]
] |
[
69,
82,
82,
82
] |
[
1,
1,
1
] | -0.215892
| 0
| 0
| 221
| 221
|
[
"Tm",
"Pb"
] |
mp-22717
|
mp-22717
|
CaIn2Pd
|
# generated using pymatgen
data_CaIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70682265
_cell_length_b 5.70682265
_cell_length_c 7.92415000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.43714288
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2Pd
_chemical_formula_sum 'Ca2 In4 Pd2'
_cell_volume 187.39382821
_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 0.93453200 0.06546800 0.75000000 1
Ca Ca1 1 0.06546800 0.93453200 0.25000000 1
In In2 1 0.64463000 0.35537000 0.94681500 1
In In3 1 0.35537000 0.64463000 0.05318500 1
In In4 1 0.35537000 0.64463000 0.44681500 1
In In5 1 0.64463000 0.35537000 0.55318500 1
Pd Pd6 1 0.21795700 0.78204300 0.75000000 1
Pd Pd7 1 0.78204300 0.21795700 0.25000000 1
|
# generated using pymatgen
data_CaIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51121800
_cell_length_b 10.48428401
_cell_length_c 7.92415000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2Pd
_chemical_formula_sum 'Ca4 In8 Pd4'
_cell_volume 374.78765698
_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 0.00000000 0.06546800 0.25000000 1.0
Ca Ca1 1 0.50000000 0.43453200 0.75000000 1.0
Ca Ca2 1 0.50000000 0.56546800 0.25000000 1.0
Ca Ca3 1 0.00000000 0.93453200 0.75000000 1.0
In In4 1 0.00000000 0.35537000 0.44681500 1.0
In In5 1 0.50000000 0.14463000 0.55318500 1.0
In In6 1 0.50000000 0.14463000 0.94681500 1.0
In In7 1 0.00000000 0.35537000 0.05318500 1.0
In In8 1 0.50000000 0.85537000 0.44681500 1.0
In In9 1 0.00000000 0.64463000 0.55318500 1.0
In In10 1 0.00000000 0.64463000 0.94681500 1.0
In In11 1 0.50000000 0.85537000 0.05318500 1.0
Pd Pd12 1 0.50000000 0.28204300 0.25000000 1.0
Pd Pd13 1 0.00000000 0.21795700 0.75000000 1.0
Pd Pd14 1 0.00000000 0.78204300 0.25000000 1.0
Pd Pd15 1 0.50000000 0.71795700 0.75000000 1.0
|
[
[
-7.155774391869926e-16,
0.6863851054391763,
1.9810374999999993
],
[
2.2556090016173207,
4.555756898587036,
5.943112500000002
],
[
-3.789194134456589e-17,
3.72580000794159,
0.4214459177500001
],
[
2.2556090016173194,
1.516341996084622,
7.502704082250001
],
[
2.2556090016173194,
1.516341996084622,
4.38352091775
],
[
-3.789194134456589e-17,
3.72580000794159,
3.5406290822500006
],
[
2.2556090016173203,
2.9570189144831294,
1.9810375000000002
],
[
-3.438917449661087e-16,
2.2851230895430827,
5.943112500000001
]
] |
[
[
4.5112180032346405,
0,
1.2779240536547852e-15
],
[
-2.25560900161732,
5.242142004026212,
3.494421045812058e-16
],
[
0,
0,
7.92415
]
] |
[
20,
20,
49,
49,
49,
49,
46,
46
] |
[
1,
1,
1
] | -0.613734
| 0
| 0
| 63
| 63
|
[
"Ca",
"In",
"Pd"
] |
mp-675124
|
mp-675124
|
In4SnS8
|
# generated using pymatgen
data_In4SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66262476
_cell_length_b 7.66262476
_cell_length_c 7.66262556
_cell_angle_alpha 60.13647611
_cell_angle_beta 60.13647611
_cell_angle_gamma 60.13647562
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4SnS8
_chemical_formula_sum 'In4 Sn1 S8'
_cell_volume 319.12314786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47228000 0.00986000 0.00986000 1
In In1 1 0.00986000 0.00986000 0.47228000 1
In In2 1 0.00986000 0.47228000 0.00986000 1
In In3 1 0.62770100 0.62770100 0.62770100 1
Sn Sn4 1 0.01056900 0.01056900 0.01056900 1
S S5 1 0.24260700 0.24260700 0.75743800 1
S S6 1 0.75743800 0.24260700 0.24260700 1
S S7 1 0.24260700 0.75743800 0.24260700 1
S S8 1 0.24640500 0.24640500 0.24640500 1
S S9 1 0.76164100 0.76164100 0.76164100 1
S S10 1 0.76162200 0.22079200 0.76162200 1
S S11 1 0.22079200 0.76162200 0.76162200 1
S S12 1 0.76162200 0.76162200 0.22079200 1
|
# generated using pymatgen
data_In4SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67842623
_cell_length_b 7.67842623
_cell_length_c 18.75013891
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4SnS8
_chemical_formula_sum 'In12 Sn3 S24'
_cell_volume 957.36942491
_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
In In0 1 0.64161333 0.82080667 0.83066667 1.0
In In1 1 0.17919333 0.35838667 0.83066667 1.0
In In2 1 0.17919333 0.82080667 0.83066667 1.0
In In3 1 0.33333333 0.66666667 0.29436767 1.0
In In4 1 0.30828000 0.15414000 0.16400000 1.0
In In5 1 0.84586000 0.69172000 0.16400000 1.0
In In6 1 0.84586000 0.15414000 0.16400000 1.0
In In7 1 0.00000000 0.00000000 0.62770100 1.0
In In8 1 0.97494667 0.48747333 0.49733333 1.0
In In9 1 0.51252667 0.02505333 0.49733333 1.0
In In10 1 0.51252667 0.48747333 0.49733333 1.0
In In11 1 0.66666667 0.33333333 0.96103433 1.0
Sn Sn12 1 0.33333333 0.66666667 0.67723567 1.0
Sn Sn13 1 0.00000000 0.00000000 0.01056900 1.0
Sn Sn14 1 0.66666667 0.33333333 0.34390233 1.0
S S15 1 0.16172300 0.32344600 0.08088400 1.0
S S16 1 0.67655400 0.83827700 0.08088400 1.0
S S17 1 0.16172300 0.83827700 0.08088400 1.0
S S18 1 0.33333333 0.66666667 0.91307167 1.0
S S19 1 0.33333333 0.66666667 0.42830767 1.0
S S20 1 0.51361000 0.48639000 0.24801200 1.0
S S21 1 0.97278000 0.48639000 0.24801200 1.0
S S22 1 0.51361000 0.02722000 0.24801200 1.0
S S23 1 0.82838967 0.65677933 0.41421733 1.0
S S24 1 0.34322067 0.17161033 0.41421733 1.0
S S25 1 0.82838967 0.17161033 0.41421733 1.0
S S26 1 0.00000000 0.00000000 0.24640500 1.0
S S27 1 0.00000000 0.00000000 0.76164100 1.0
S S28 1 0.18027667 0.81972333 0.58134533 1.0
S S29 1 0.63944667 0.81972333 0.58134533 1.0
S S30 1 0.18027667 0.36055333 0.58134533 1.0
S S31 1 0.49505633 0.99011267 0.74755067 1.0
S S32 1 0.00988733 0.50494367 0.74755067 1.0
S S33 1 0.49505633 0.50494367 0.74755067 1.0
S S34 1 0.66666667 0.33333333 0.57973833 1.0
S S35 1 0.66666667 0.33333333 0.09497433 1.0
S S36 1 0.84694333 0.15305667 0.91467867 1.0
S S37 1 0.30611333 0.15305667 0.91467867 1.0
S S38 1 0.84694333 0.69388667 0.91467867 1.0
|
[
[
7.745315719462312,
3.3073522808833125,
13.378458994380951
],
[
8.766773790910014,
6.205453246785802,
11.599468783855604
],
[
5.693930514676976,
6.205453246785802,
13.378458994380951
],
[
3.2963632572989754,
2.333290280490746,
5.693797623229157
],
[
8.760496251756202,
6.201009767730343,
15.13197692217612
],
[
6.706014403840577,
4.746770003174136,
7.638319872501894
],
[
5.568783573899199,
1.5201962858250941,
9.618942053798062
],
[
3.2848929628424974,
4.746770003174135,
9.618942053798063
],
[
6.672386627104078,
4.722966994073107,
11.525191901878264
],
[
2.1104484558017247,
1.493855041156419,
3.645370811297583
],
[
5.704504986251793,
1.4939741188744073,
5.709195437422416
],
[
3.3052777462880067,
4.883490025169643,
5.709195437422416
],
[
2.1106166832261573,
1.4939741188744073,
7.789839171600055
]
] |
[
[
6.6451348908633685,
0,
3.815494790298546
],
[
2.2089400792519824,
6.267248315173411,
3.815494790298546
],
[
0,
0,
7.66262556
]
] |
[
49,
49,
49,
49,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.792301
| 0.2464
| 0.013727
| 160
| 160
|
[
"In",
"S",
"Sn"
] |
mp-22234
|
mp-22234
|
Eu2C(NO)2
|
# generated using pymatgen
data_Eu2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86207743
_cell_length_b 3.86207743
_cell_length_c 8.35405500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2C(NO)2
_chemical_formula_sum 'Eu2 C1 N2 O2'
_cell_volume 107.91205367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.82075400 1
Eu Eu1 1 0.33333300 0.66666700 0.17924600 1
C C2 1 0.00000000 0.00000000 0.50000000 1
N N3 1 0.00000000 0.00000000 0.35190900 1
N N4 1 0.00000000 0.00000000 0.64809100 1
O O5 1 0.66666700 0.33333300 0.10341000 1
O O6 1 0.33333300 0.66666700 0.89659000 1
|
# generated using pymatgen
data_Eu2C(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86207743
_cell_length_b 3.86207743
_cell_length_c 8.35405500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2C(NO)2
_chemical_formula_sum 'Eu2 C1 N2 O2'
_cell_volume 107.91204309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.82075400 1.0
Eu Eu1 1 0.33333333 0.66666667 0.17924600 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
N N3 1 0.00000000 0.00000000 0.35190900 1.0
N N4 1 0.00000000 0.00000000 0.64809100 1.0
O O5 1 0.66666667 0.33333333 0.10341000 1.0
O O6 1 0.33333333 0.66666667 0.89659000 1.0
|
[
[
5.972230857664769e-16,
2.2297713339699436,
1.4974309425300008
],
[
1.9310390004551115,
1.1148856669849716,
6.856624057470001
],
[
0,
0,
4.1770275
],
[
0,
0,
5.4141878590050005
],
[
0,
0,
2.9398671409950006
],
[
5.972230857664769e-16,
2.2297713339699436,
7.490162172450001
],
[
1.9310390004551115,
1.1148856669849716,
0.8638928275500009
]
] |
[
[
3.862078000910222,
0,
1.0940376569953706e-15
],
[
-1.9310390004551108,
3.344657000954915,
2.364840381354368e-16
],
[
0,
0,
8.354055
]
] |
[
63,
63,
6,
7,
7,
8,
8
] |
[
1,
1,
1
] | -1.897322
| 0
| 0.027794
| 164
| 164
|
[
"C",
"Eu",
"N",
"O"
] |
mp-865989
|
mp-865989
|
Al2IrRu
|
# generated using pymatgen
data_Al2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25626663
_cell_length_b 4.25626663
_cell_length_c 4.25626663
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2IrRu
_chemical_formula_sum 'Al2 Ir1 Ru1'
_cell_volume 54.52196279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.75000000 0.75000000 0.75000000 1
Al Al1 1 0.25000000 0.25000000 0.25000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Al2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01926999
_cell_length_b 6.01926999
_cell_length_c 6.01926999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2IrRu
_chemical_formula_sum 'Al8 Ir4 Ru4'
_cell_volume 218.08785041
_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
Al Al0 1 0.75000000 0.25000000 0.25000000 1.0
Al Al1 1 0.75000000 0.25000000 0.75000000 1.0
Al Al2 1 0.75000000 0.75000000 0.75000000 1.0
Al Al3 1 0.75000000 0.75000000 0.25000000 1.0
Al Al4 1 0.25000000 0.25000000 0.75000000 1.0
Al Al5 1 0.25000000 0.25000000 0.25000000 1.0
Al Al6 1 0.25000000 0.75000000 0.25000000 1.0
Al Al7 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.2286783422866607,
0.8688067877279446,
2.128133315000001
],
[
3.6860350268599813,
2.6064203631838314,
6.384399944999999
],
[
2.457356684573321,
1.7376135754558877,
4.256266629999999
],
[
0,
0,
0
]
] |
[
[
3.686035026859982,
0,
2.1281333149999995
],
[
1.22867834228666,
3.4752271509117754,
2.1281333149999995
],
[
0,
0,
4.25626663
]
] |
[
13,
13,
77,
44
] |
[
1,
1,
1
] | -0.887818
| 0
| 0
| 225
| 225
|
[
"Al",
"Ir",
"Ru"
] |
mp-9756
|
mp-9756
|
ThGeO4
|
# generated using pymatgen
data_ThGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86933671
_cell_length_b 6.86933671
_cell_length_c 6.86933671
_cell_angle_alpha 135.59923585
_cell_angle_beta 135.59923585
_cell_angle_gamma 64.60053513
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGeO4
_chemical_formula_sum 'Th2 Ge2 O8'
_cell_volume 156.46825859
_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 0.50000000 0.50000000 0.00000000 1
Th Th1 1 0.25000000 0.75000000 0.50000000 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.22917200 0.82274800 0.89454200 1
O O5 1 0.08463100 0.47917200 0.90642500 1
O O6 1 0.57274800 0.17820600 0.09357500 1
O O7 1 0.92820600 0.33463100 0.10545800 1
O O8 1 0.82179400 0.91536900 0.39454200 1
O O9 1 0.17725200 0.07179400 0.40642500 1
O O10 1 0.66536900 0.77082800 0.59357500 1
O O11 1 0.52082800 0.42725200 0.60545800 1
|
# generated using pymatgen
data_ThGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19111600
_cell_length_b 5.19111600
_cell_length_c 11.61274200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGeO4
_chemical_formula_sum 'Th4 Ge4 O16'
_cell_volume 312.93651703
_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 0.50000000 0.00000000 0.25000000 1.0
Th Th1 1 0.00000000 0.00000000 0.50000000 1.0
Th Th2 1 0.00000000 0.50000000 0.75000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge5 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.00000000 0.75000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.84951700 0.24405900 0.32868900 1.0
O O9 1 0.24405900 0.65048300 0.57868900 1.0
O O10 1 0.75594100 0.34951700 0.57868900 1.0
O O11 1 0.15048300 0.75594100 0.32868900 1.0
O O12 1 0.34951700 0.24405900 0.42131100 1.0
O O13 1 0.24405900 0.15048300 0.67131100 1.0
O O14 1 0.75594100 0.84951700 0.67131100 1.0
O O15 1 0.65048300 0.75594100 0.42131100 1.0
O O16 1 0.34951700 0.74405900 0.82868900 1.0
O O17 1 0.74405900 0.15048300 0.07868900 1.0
O O18 1 0.25594100 0.84951700 0.07868900 1.0
O O19 1 0.65048300 0.25594100 0.82868900 1.0
O O20 1 0.84951700 0.74405900 0.92131100 1.0
O O21 1 0.74405900 0.65048300 0.17131100 1.0
O O22 1 0.25594100 0.34951700 0.17131100 1.0
O O23 1 0.15048300 0.25594100 0.92131100 1.0
|
[
[
2.0029107046464936,
2.3695812811627808,
-1.9614474041532333
],
[
0.6012217938172532,
3.5543719217441714,
1.4732209508132965
],
[
0,
0,
0
],
[
3.404599615475733,
1.1847906405813904,
1.4732209508802365
],
[
0.8336064427846422,
1.5858659682310032,
-0.02478549661708052
],
[
0.2641129612154781,
0.8445472035817887,
4.000209876374693
],
[
2.369229911004137,
2.2708787424772265,
2.4524699822650815
],
[
3.8026431282600566,
3.899136519828231,
-2.35331483600157
],
[
3.6077778965086638,
2.0248166830787215,
-0.09635902142465873
],
[
0.23490258745961062,
3.6530744604297247,
3.928640274394983
],
[
3.1404866542602554,
0.3402434369996021,
4.342347784505544
],
[
1.7705260556791047,
4.338087234675949,
-0.46344095672285585
]
] |
[
[
4.806288526304974,
0,
-1.9614474040862935
],
[
-0.8004671170119867,
4.739162562325561,
-1.9614474042201728
],
[
0,
0,
6.86933671
]
] |
[
90,
90,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.233392
| 3.9626
| 0.023501
| 88
| 88
|
[
"Th",
"Ge",
"O"
] |
mp-1112588
|
mp-1112588
|
Cs2MnHgF6
|
# generated using pymatgen
data_Cs2MnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39052100
_cell_length_b 6.39052166
_cell_length_c 6.39052176
_cell_angle_alpha 59.99999637
_cell_angle_beta 59.99999877
_cell_angle_gamma 59.99999823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MnHgF6
_chemical_formula_sum 'Cs2 Mn1 Hg1 F6'
_cell_volume 184.54142753
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.23211900 0.76788100 0.23211900 1
F F5 1 0.76788100 0.76788100 0.23211900 1
F F6 1 0.76788100 0.23211900 0.76788100 1
F F7 1 0.76788100 0.23211900 0.23211900 1
F F8 1 0.23211900 0.76788100 0.76788100 1
F F9 1 0.23211900 0.23211900 0.76788100 1
|
# generated using pymatgen
data_Cs2MnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03756199
_cell_length_b 9.03756199
_cell_length_c 9.03756199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2MnHgF6
_chemical_formula_sum 'Cs8 Mn4 Hg4 F24'
_cell_volume 738.16571028
_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 0.25000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs2 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs6 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn11 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
F F16 1 0.00000000 0.76788100 0.00000000 1.0
F F17 1 0.26788100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.23211900 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73211900 1.0
F F20 1 0.00000000 0.50000000 0.26788100 1.0
F F21 1 0.73211900 0.50000000 0.00000000 1.0
F F22 1 0.00000000 0.26788100 0.50000000 1.0
F F23 1 0.26788100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.73211900 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23211900 1.0
F F26 1 0.00000000 0.00000000 0.76788100 1.0
F F27 1 0.73211900 0.00000000 0.50000000 1.0
F F28 1 0.50000000 0.76788100 0.50000000 1.0
F F29 1 0.76788100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.23211900 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23211900 1.0
F F32 1 0.50000000 0.50000000 0.76788100 1.0
F F33 1 0.23211900 0.50000000 0.50000000 1.0
F F34 1 0.50000000 0.26788100 0.00000000 1.0
F F35 1 0.76788100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.73211900 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73211900 1.0
F F38 1 0.50000000 0.00000000 0.26788100 1.0
F F39 1 0.23211900 0.00000000 0.00000000 1.0
|
[
[
5.534353524446158,
3.913379249251407,
9.585782307179551
],
[
1.8447845081487202,
1.3044597497504717,
3.1952607690598516
],
[
0,
0,
0
],
[
3.6895690162974386,
2.608919499500939,
6.390521538119701
],
[
2.701203396422163,
4.00667942839256,
8.102420586220486
],
[
5.666299891606988,
4.006679428392561,
6.390521741221048
],
[
4.677934636172714,
1.2111595706093172,
4.678622490018915
],
[
2.701203396422163,
4.00667942839256,
4.678622189015745
],
[
4.677934636172714,
1.2111595706093172,
8.102420887223657
],
[
1.7128381409878903,
1.2111595706093172,
6.390521335018355
]
] |
[
[
5.5343538645608,
0,
3.195261239515495
],
[
1.8447841680340764,
5.217838999001875,
3.1952606776929535
],
[
0,
0,
6.390521159030953
]
] |
[
55,
55,
25,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.619094
| 0.3874
| 0.049775
| 225
| 225
|
[
"Cs",
"F",
"Hg",
"Mn"
] |
mp-1516994
|
mp-1516994
|
Sr2NdSbO6
|
# generated using pymatgen
data_Sr2NdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06214466
_cell_length_b 6.06214466
_cell_length_c 6.06214466
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdSbO6
_chemical_formula_sum 'Sr2 Nd1 Sb1 O6'
_cell_volume 157.53022375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Nd Nd2 1 -0.00000000 0.00000000 -0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73276442 0.26723558 0.26723558 1
O O5 1 0.26723558 0.73276442 0.73276442 1
O O6 1 0.73276442 0.26723558 0.73276442 1
O O7 1 0.26723558 0.73276442 0.26723558 1
O O8 1 0.73276442 0.73276442 0.26723558 1
O O9 1 0.26723558 0.26723558 0.73276442 1
|
# generated using pymatgen
data_Sr2NdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57316720
_cell_length_b 8.57316720
_cell_length_c 8.57316720
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdSbO6
_chemical_formula_sum 'Sr8 Nd4 Sb4 O24'
_cell_volume 630.12089394
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd8 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.26723558 0.00000000 1.0
O O17 1 0.00000000 0.73276442 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.23276442 1.0
O O19 1 0.00000000 0.50000000 0.76723558 1.0
O O20 1 0.73276442 0.00000000 0.00000000 1.0
O O21 1 0.76723558 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.76723558 0.50000000 1.0
O O23 1 0.00000000 0.23276442 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.73276442 1.0
O O25 1 0.00000000 0.00000000 0.26723558 1.0
O O26 1 0.73276442 0.50000000 0.50000000 1.0
O O27 1 0.76723558 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.26723558 0.50000000 1.0
O O29 1 0.50000000 0.73276442 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.73276442 1.0
O O31 1 0.50000000 0.50000000 0.26723558 1.0
O O32 1 0.23276442 0.00000000 0.50000000 1.0
O O33 1 0.26723558 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.76723558 0.00000000 1.0
O O35 1 0.50000000 0.23276442 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.23276442 1.0
O O37 1 0.50000000 0.00000000 0.76723558 1.0
O O38 1 0.23276442 0.50000000 0.00000000 1.0
O O39 1 0.26723558 0.00000000 0.00000000 1.0
|
[
[
5.249971276976178,
3.7122902909844537,
9.09321699
],
[
1.7499904256587258,
1.2374300969948175,
3.031072329999998
],
[
0,
0,
0
],
[
3.4999808513174533,
2.4748601939896355,
6.0621446599999995
],
[
2.685309838449438,
3.626978989259806,
4.651093074259002
],
[
4.314651864185465,
1.3227413987194658,
7.473196245740995
],
[
4.314651864185465,
1.3227413987194658,
4.651093074259001
],
[
2.685309838449438,
3.626978989259806,
7.473196245740996
],
[
5.129322877053478,
3.6269789892598068,
6.062144659999998
],
[
1.8706388255814257,
1.3227413987194658,
6.0621446599999995
]
] |
[
[
5.249971276976179,
0,
3.0310723299999993
],
[
1.7499904256587249,
4.949720387979272,
3.0310723300000006
],
[
0,
0,
6.0621446599999995
]
] |
[
38,
38,
60,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.946758
| 3.3416
| 0.053877
| 225
| 225
|
[
"Nd",
"O",
"Sb",
"Sr"
] |
mp-8081
|
mp-8081
|
Na2SnF6
|
# generated using pymatgen
data_Na2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15699200
_cell_length_b 5.15699200
_cell_length_c 10.28026300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SnF6
_chemical_formula_sum 'Na4 Sn2 F12'
_cell_volume 273.39913787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.33650700 1
Na Na1 1 0.50000000 0.50000000 0.83650700 1
Na Na2 1 0.00000000 0.00000000 0.66349300 1
Na Na3 1 0.50000000 0.50000000 0.16349300 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1
F F6 1 0.72440600 0.72440600 0.00000000 1
F F7 1 0.77559400 0.22440600 0.50000000 1
F F8 1 0.22440600 0.77559400 0.50000000 1
F F9 1 0.27559400 0.27559400 0.00000000 1
F F10 1 0.68546300 0.68546300 0.35553700 1
F F11 1 0.31453700 0.31453700 0.35553700 1
F F12 1 0.31453700 0.31453700 0.64446300 1
F F13 1 0.18546300 0.81453700 0.14446300 1
F F14 1 0.81453700 0.18546300 0.14446300 1
F F15 1 0.81453700 0.18546300 0.85553700 1
F F16 1 0.18546300 0.81453700 0.85553700 1
F F17 1 0.68546300 0.68546300 0.64446300 1
|
# generated using pymatgen
data_Na2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15699200
_cell_length_b 5.15699200
_cell_length_c 10.28026300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2SnF6
_chemical_formula_sum 'Na4 Sn2 F12'
_cell_volume 273.39913787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.33650700 1.0
Na Na1 1 0.50000000 0.50000000 0.83650700 1.0
Na Na2 1 0.00000000 0.00000000 0.66349300 1.0
Na Na3 1 0.50000000 0.50000000 0.16349300 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.72440600 0.72440600 0.00000000 1.0
F F7 1 0.77559400 0.22440600 0.50000000 1.0
F F8 1 0.22440600 0.77559400 0.50000000 1.0
F F9 1 0.27559400 0.27559400 0.00000000 1.0
F F10 1 0.68546300 0.68546300 0.35553700 1.0
F F11 1 0.31453700 0.31453700 0.35553700 1.0
F F12 1 0.31453700 0.31453700 0.64446300 1.0
F F13 1 0.18546300 0.81453700 0.14446300 1.0
F F14 1 0.81453700 0.18546300 0.14446300 1.0
F F15 1 0.81453700 0.18546300 0.85553700 1.0
F F16 1 0.18546300 0.81453700 0.85553700 1.0
F F17 1 0.68546300 0.68546300 0.64446300 1.0
|
[
[
0,
0,
3.459380461341
],
[
2.578496,
2.578496,
8.599511961341
],
[
0,
0,
6.820882538659
],
[
2.578496,
2.578496,
1.6807510386590003
],
[
0,
0,
0
],
[
2.578496,
2.578496,
5.1401315
],
[
3.735755946751999,
3.7357559467519996,
4.574981562585527e-16
],
[
3.999732053248,
1.157259946752,
5.1401315
],
[
1.1572599467519997,
3.999732053248,
5.1401315
],
[
1.421236053248,
1.421236053248,
1.7405121834429805e-16
],
[
3.534927207296,
3.534927207296,
3.655013866231
],
[
1.622064792704,
1.622064792704,
3.655013866231
],
[
1.622064792704,
1.622064792704,
6.6252491337690005
],
[
0.9564312072959997,
4.200560792704,
1.4851176337690004
],
[
4.200560792704,
0.956431207296,
1.4851176337690004
],
[
4.200560792704,
0.956431207296,
8.795145366231
],
[
0.9564312072959997,
4.200560792704,
8.795145366231
],
[
3.534927207296,
3.534927207296,
6.6252491337690005
]
] |
[
[
5.156992,
0,
3.1577468730142536e-16
],
[
-3.1577468730142536e-16,
5.156992,
3.1577468730142536e-16
],
[
0,
0,
10.280263
]
] |
[
11,
11,
11,
11,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.995173
| 4.9678
| 0
| 136
| 136
|
[
"F",
"Na",
"Sn"
] |
mp-569264
|
mp-569264
|
NdIr5
|
# generated using pymatgen
data_NdIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35986726
_cell_length_b 5.35986726
_cell_length_c 4.32885100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999093
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIr5
_chemical_formula_sum 'Nd1 Ir5'
_cell_volume 107.69892746
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.66666700 0.33333300 0.00000000 1
Ir Ir3 1 0.00000000 0.50000000 0.50000000 1
Ir Ir4 1 0.33333300 0.66666700 0.00000000 1
Ir Ir5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_NdIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35986726
_cell_length_b 5.35986726
_cell_length_c 4.32885100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdIr5
_chemical_formula_sum 'Nd1 Ir5'
_cell_volume 107.69891742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir1 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir2 1 0.66666667 0.33333333 0.00000000 1.0
Ir Ir3 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir4 1 0.33333333 0.66666667 0.00000000 1.0
Ir Ir5 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.164425500000001,
2.3208908161547908,
-1.3399671824001633
],
[
4.328851000000001,
1.5472605441031946,
2.6799333850665574
],
[
2.164425500000002,
4.641781632309581,
-7.348003275486829e-7
],
[
1.184758657647634e-15,
3.094521088206388,
-4.898668855253968e-7
],
[
2.164425500000001,
2.3208908161547908,
1.3399664475998363
]
] |
[
[
4.328851,
0,
2.65065676056791e-16
],
[
1.7771379864714507e-15,
4.6417816323095815,
-2.6799343648003275
],
[
0,
0,
5.35986726
]
] |
[
60,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.278193
| 0
| 0.078144
| 191
| 191
|
[
"Ir",
"Nd"
] |
mp-1208432
|
mp-1208432
|
Ta3MnS6
|
# generated using pymatgen
data_Ta3MnS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73975060
_cell_length_b 5.73975060
_cell_length_c 11.94226300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3MnS6
_chemical_formula_sum 'Ta6 Mn2 S12'
_cell_volume 340.72443226
_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
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1
Ta Ta2 1 0.33333300 0.66666700 0.50398500 1
Ta Ta3 1 0.66666700 0.33333300 0.00398500 1
Ta Ta4 1 0.66666700 0.33333300 0.49601500 1
Ta Ta5 1 0.33333300 0.66666700 0.99601500 1
Mn Mn6 1 0.33333300 0.66666700 0.25000000 1
Mn Mn7 1 0.66666700 0.33333300 0.75000000 1
S S8 1 0.33168600 0.99605000 0.13333900 1
S S9 1 0.00395000 0.33563500 0.13333900 1
S S10 1 0.66831400 0.00395000 0.63333900 1
S S11 1 0.99605000 0.33168600 0.86666100 1
S S12 1 0.66436500 0.66831400 0.13333900 1
S S13 1 0.99605000 0.66436500 0.63333900 1
S S14 1 0.33563500 0.00395000 0.86666100 1
S S15 1 0.00395000 0.66831400 0.36666100 1
S S16 1 0.33563500 0.33168600 0.63333900 1
S S17 1 0.66436500 0.99605000 0.36666100 1
S S18 1 0.66831400 0.66436500 0.86666100 1
S S19 1 0.33168600 0.33563500 0.36666100 1
|
# generated using pymatgen
data_Ta3MnS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73975060
_cell_length_b 5.73975060
_cell_length_c 11.94226300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3MnS6
_chemical_formula_sum 'Ta6 Mn2 S12'
_cell_volume 340.72445630
_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
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta2 1 0.33333333 0.66666667 0.50398500 1.0
Ta Ta3 1 0.66666667 0.33333333 0.00398500 1.0
Ta Ta4 1 0.66666667 0.33333333 0.49601500 1.0
Ta Ta5 1 0.33333333 0.66666667 0.99601500 1.0
Mn Mn6 1 0.33333333 0.66666667 0.25000000 1.0
Mn Mn7 1 0.66666667 0.33333333 0.75000000 1.0
S S8 1 0.33168600 0.99605000 0.13333900 1.0
S S9 1 0.00395000 0.33563600 0.13333900 1.0
S S10 1 0.66831400 0.00395000 0.63333900 1.0
S S11 1 0.99605000 0.33168600 0.86666100 1.0
S S12 1 0.66436400 0.66831400 0.13333900 1.0
S S13 1 0.99605000 0.66436400 0.63333900 1.0
S S14 1 0.33563600 0.00395000 0.86666100 1.0
S S15 1 0.00395000 0.66831400 0.36666100 1.0
S S16 1 0.33563600 0.33168600 0.63333900 1.0
S S17 1 0.66436400 0.99605000 0.36666100 1.0
S S18 1 0.66831400 0.66436400 0.86666100 1.0
S S19 1 0.33168600 0.33563600 0.36666100 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.9711315
],
[
2.8698750019921038,
1.6569233343473007,
5.923541581945002
],
[
-2.1241342033385344e-16,
3.3138466686946013,
11.894673081945001
],
[
-2.1241342033385344e-16,
3.3138466686946013,
6.0187214180550015
],
[
2.8698750019921038,
1.6569233343473007,
0.0475899180550014
],
[
2.8698750019921038,
1.6569233343473007,
8.956697250000001
],
[
-2.1241342033385344e-16,
3.3138466686946013,
2.985565750000001
],
[
1.9293136483392197,
3.3024006423009302,
10.349893593843001
],
[
4.76518350143272,
1.6487298484589532,
10.349893593843003
],
[
0.9405613536528838,
1.6683693607409713,
4.378762093843001
],
[
-0.9405613536528842,
1.6683693607409724,
1.592369406157
],
[
1.915127856204373,
0.019629570742012496,
10.349893593843001
],
[
-1.8953084994406157,
3.3220401545829485,
4.378762093843002
],
[
1.895308499440615,
3.3220401545829485,
1.5923694061570013
],
[
3.810436355644988,
3.3024006423009302,
7.563500906157002
],
[
0.9547471457877306,
4.95114043229989,
4.378762093843002
],
[
0.9745665025514884,
1.6487298484589534,
7.563500906157
],
[
-0.9547471457877321,
4.95114043229989,
1.5923694061570008
],
[
3.8246221477798357,
0.01962957074201267,
7.563500906157001
]
] |
[
[
5.739750003984208,
0,
1.6259388455173839e-15
],
[
-2.8698750019921047,
4.970770003041902,
3.5145836000970506e-16
],
[
0,
0,
11.942263
]
] |
[
73,
73,
73,
73,
73,
73,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.316993
| 0
| 0.020986
| 182
| 182
|
[
"Mn",
"S",
"Ta"
] |
mp-1112899
|
mp-1112899
|
Cs2ScHgI6
|
# generated using pymatgen
data_Cs2ScHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69093207
_cell_length_b 8.69093207
_cell_length_c 8.69093207
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScHgI6
_chemical_formula_sum 'Cs2 Sc1 Hg1 I6'
_cell_volume 464.17748175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.76337000 0.23663000 0.23663000 1
I I5 1 0.23663000 0.23663000 0.76337000 1
I I6 1 0.23663000 0.76337000 0.76337000 1
I I7 1 0.23663000 0.76337000 0.23663000 1
I I8 1 0.76337000 0.23663000 0.76337000 1
I I9 1 0.76337000 0.76337000 0.23663000 1
|
# generated using pymatgen
data_Cs2ScHgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.29083400
_cell_length_b 12.29083400
_cell_length_c 12.29083400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScHgI6
_chemical_formula_sum 'Cs8 Sc4 Hg4 I24'
_cell_volume 1856.70992837
_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
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 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 0.23663000 0.00000000 1.0
I I17 1 0.73663000 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76337000 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73663000 1.0
I I20 1 0.00000000 0.50000000 0.26337000 1.0
I I21 1 0.76337000 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73663000 0.50000000 1.0
I I23 1 0.73663000 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26337000 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23663000 1.0
I I26 1 0.00000000 0.00000000 0.76337000 1.0
I I27 1 0.76337000 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23663000 0.50000000 1.0
I I29 1 0.23663000 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76337000 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23663000 1.0
I I32 1 0.50000000 0.50000000 0.76337000 1.0
I I33 1 0.26337000 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73663000 0.00000000 1.0
I I35 1 0.23663000 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26337000 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73663000 1.0
I I38 1 0.50000000 0.00000000 0.26337000 1.0
I I39 1 0.26337000 0.50000000 0.00000000 1.0
|
[
[
2.5088559850616265,
1.774029080057532,
4.345466035000002
],
[
7.52656795518488,
5.322087240172594,
13.036398105
],
[
0,
0,
0
],
[
5.017711970123252,
3.5480581601150614,
8.690932069999999
],
[
3.6961971685518917,
5.41696231537407,
6.4020012907241
],
[
2.3746823669805304,
1.6791540048560551,
8.69093207
],
[
6.339226771694612,
1.6791540048560545,
10.9798628492759
],
[
3.6961971685518917,
5.41696231537407,
10.9798628492759
],
[
6.339226771694614,
1.6791540048560545,
6.4020012907241
],
[
7.660741573265976,
5.41696231537407,
8.69093207
]
] |
[
[
7.526567955184878,
0,
4.345466034999999
],
[
2.508855985061628,
7.0961163202301245,
4.345466034999999
],
[
0,
0,
8.69093207
]
] |
[
55,
55,
21,
80,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.342414
| 0
| 0.036975
| 225
| 225
|
[
"Cs",
"Hg",
"I",
"Sc"
] |
mp-1217942
|
mp-1217942
|
TaNbTe4
|
# generated using pymatgen
data_TaNbTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35455193
_cell_length_b 9.91943388
_cell_length_c 7.79135802
_cell_angle_alpha 69.65768170
_cell_angle_beta 76.52001498
_cell_angle_gamma 100.70486490
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbTe4
_chemical_formula_sum 'Ta3 Nb3 Te12'
_cell_volume 495.59028956
_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
Ta Ta0 1 0.32614600 0.28876800 0.98611100 1
Ta Ta1 1 0.99963100 0.99948300 0.00015000 1
Ta Ta2 1 0.50000400 0.99967600 0.00012700 1
Nb Nb3 1 0.17403800 0.71208600 0.01365500 1
Nb Nb4 1 0.67417100 0.71201200 0.01364000 1
Nb Nb5 1 0.82575400 0.28741200 0.98632900 1
Te Te6 1 0.81603800 0.98811800 0.72105800 1
Te Te7 1 0.31603900 0.98766200 0.72096000 1
Te Te8 1 0.18440000 0.01367200 0.27881000 1
Te Te9 1 0.68391900 0.01160500 0.27932800 1
Te Te10 1 0.64853200 0.30683400 0.70526900 1
Te Te11 1 0.15009500 0.30657600 0.70535100 1
Te Te12 1 0.35057200 0.69391400 0.29506400 1
Te Te13 1 0.85088400 0.69378000 0.29524900 1
Te Te14 1 0.45525500 0.61672200 0.79542500 1
Te Te15 1 0.95525300 0.61685600 0.79592500 1
Te Te16 1 0.54429000 0.38238000 0.20391700 1
Te Te17 1 0.04497800 0.38244400 0.20363300 1
|
# generated using pymatgen
data_TaNbTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35455193
_cell_length_b 7.79135802
_cell_length_c 10.26483937
_cell_angle_alpha 64.96936393
_cell_angle_beta 69.11859974
_cell_angle_gamma 76.52001498
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNbTe4
_chemical_formula_sum 'Ta3 Nb3 Te12'
_cell_volume 495.59028907
_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
Ta Ta0 1 0.32614600 0.27487900 0.71123200 1.0
Ta Ta1 1 0.99963100 0.99963300 0.00051700 1.0
Ta Ta2 1 0.50000400 0.99980300 0.00032400 1.0
Nb Nb3 1 0.17403800 0.72574100 0.28791400 1.0
Nb Nb4 1 0.67417100 0.72565200 0.28798800 1.0
Nb Nb5 1 0.82575400 0.27374100 0.71258800 1.0
Te Te6 1 0.81603800 0.70917600 0.01188200 1.0
Te Te7 1 0.31603900 0.70862200 0.01233800 1.0
Te Te8 1 0.18440000 0.29248200 0.98632800 1.0
Te Te9 1 0.68391900 0.29093300 0.98839500 1.0
Te Te10 1 0.64853200 0.01210300 0.69316600 1.0
Te Te11 1 0.15009500 0.01192700 0.69342400 1.0
Te Te12 1 0.35057200 0.98897800 0.30608600 1.0
Te Te13 1 0.85088400 0.98902900 0.30622000 1.0
Te Te14 1 0.45525500 0.41214700 0.38327800 1.0
Te Te15 1 0.95525300 0.41278100 0.38314400 1.0
Te Te16 1 0.54429000 0.58629700 0.61762000 1.0
Te Te17 1 0.04497800 0.58607700 0.61755600 1.0
|
[
[
2.324130452568656,
0.09602298749670975,
2.381245997645568
],
[
4.863857423202205,
6.912562750996109,
5.8406111811460075
],
[
1.25321820588171,
6.912721763791301,
6.525007961074481
],
[
-1.0704635668470541,
6.81919458581913,
4.154223389849896
],
[
2.5437425954197916,
6.819298289815994,
3.470212848858471
],
[
5.935092641459183,
0.09451582274227983,
1.6858670289626254
],
[
5.238736120132014,
1.9284933528912913,
7.931261437864282
],
[
1.6252315928495653,
1.9291708856708045,
8.609525560290262
],
[
-0.3697124925422175,
4.986019033245871,
-2.0696323681803253
],
[
3.2413146497024456,
4.982437788554151,
-2.7711299218011916
],
[
3.9909756028551127,
2.0376521799908325,
1.3593767453942431
],
[
0.3891838340162697,
2.037085264807975,
2.0379585838043957
],
[
0.8695053743037547,
4.87364538224353,
4.494998113551643
],
[
4.4854771691476305,
4.872366366282202,
3.810689572400679
],
[
2.8070509998574655,
1.4143496772366142,
4.9415147955497485
],
[
6.4214971777230705,
1.410892877341133,
4.261146797057052
],
[
2.0542777432581514,
5.503799262390594,
0.8932461015534884
],
[
-1.5547011694143038,
5.505762724731228,
1.57522603282776
]
] |
[
[
7.226560871069154,
0,
-1.3661083660526223
],
[
-2.360390905541355,
6.913599790964754,
-2.7084963539255695
],
[
0,
0,
9.919433879999998
]
] |
[
73,
73,
73,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.686258
| 0
| 0.007046
| 1
| 1
|
[
"Nb",
"Ta",
"Te"
] |
mp-862262
|
mp-862262
|
LaCdHg2
|
# generated using pymatgen
data_LaCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27871334
_cell_length_b 5.27871334
_cell_length_c 5.27871334
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCdHg2
_chemical_formula_sum 'La1 Cd1 Hg2'
_cell_volume 104.00859688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 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_LaCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46522800
_cell_length_b 7.46522800
_cell_length_c 7.46522800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCdHg2
_chemical_formula_sum 'La4 Cd4 Hg8'
_cell_volume 416.03438708
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 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
],
[
3.0476665678238692,
2.1550256969037886,
5.278713340000001
],
[
4.571499851735803,
3.232538545355683,
7.918070010000002
],
[
1.5238332839119344,
1.0775128484518948,
2.6393566699999993
]
] |
[
[
4.571499851735803,
0,
2.6393566700000006
],
[
1.5238332839119335,
4.310051393807577,
2.6393566700000006
],
[
0,
0,
5.27871334
]
] |
[
57,
48,
80,
80
] |
[
1,
1,
1
] | -0.457631
| 0
| 0
| 225
| 225
|
[
"La",
"Cd",
"Hg"
] |
mp-1205853
|
mp-1205853
|
Nd2InAu2
|
# generated using pymatgen
data_Nd2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18161100
_cell_length_b 8.18161100
_cell_length_c 3.85427800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InAu2
_chemical_formula_sum 'Nd4 In2 Au4'
_cell_volume 258.00058445
_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 0.67336700 0.17336700 0.50000000 1
Nd Nd1 1 0.32663300 0.82663300 0.50000000 1
Nd Nd2 1 0.17336700 0.32663300 0.50000000 1
Nd Nd3 1 0.82663300 0.67336700 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Au Au6 1 0.12621700 0.62621700 0.00000000 1
Au Au7 1 0.87378300 0.37378300 0.00000000 1
Au Au8 1 0.62621700 0.87378300 0.00000000 1
Au Au9 1 0.37378300 0.12621700 0.00000000 1
|
# generated using pymatgen
data_Nd2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18161100
_cell_length_b 8.18161100
_cell_length_c 3.85427800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InAu2
_chemical_formula_sum 'Nd4 In2 Au4'
_cell_volume 258.00058445
_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 0.17336700 0.67336700 0.50000000 1.0
Nd Nd1 1 0.82663300 0.32663300 0.50000000 1.0
Nd Nd2 1 0.32663300 0.17336700 0.50000000 1.0
Nd Nd3 1 0.67336700 0.82663300 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Au Au6 1 0.62621700 0.12621700 0.00000000 1.0
Au Au7 1 0.37378300 0.87378300 0.00000000 1.0
Au Au8 1 0.87378300 0.62621700 0.00000000 1.0
Au Au9 1 0.12621700 0.37378300 0.00000000 1.0
|
[
[
1.9271389999999995,
5.509226854237,
1.4184213542370003
],
[
1.9271390000000002,
2.672384145763,
6.763189645763
],
[
1.927139,
1.4184213542369999,
2.6723841457630004
],
[
1.9271389999999995,
6.763189645763,
5.509226854237001
],
[
0,
0,
0
],
[
-2.5048959307546932e-16,
4.0908055,
4.0908055
],
[
-6.323208993841294e-17,
1.032658395587,
5.123463895587
],
[
-4.3774709621252565e-16,
7.148952604413,
3.0581471044130004
],
[
-3.1372168301388233e-16,
5.123463895587,
7.148952604413
],
[
-1.872575031370563e-16,
3.058147104413,
1.0326583955870001
]
] |
[
[
3.854278,
0,
2.360064607862031e-16
],
[
-5.009791861509387e-16,
8.181611,
5.009791861509387e-16
],
[
0,
0,
8.181611
]
] |
[
60,
60,
60,
60,
49,
49,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.772347
| 0
| 0
| 127
| 127
|
[
"Au",
"In",
"Nd"
] |
mp-24816
|
mp-24816
|
K2Cr2Cd(H2O5)2
|
# generated using pymatgen
data_K2Cr2Cd(H2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04453601
_cell_length_b 6.50927484
_cell_length_c 7.74458533
_cell_angle_alpha 109.82949600
_cell_angle_beta 96.47425104
_cell_angle_gamma 109.87010669
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Cr2Cd(H2O5)2
_chemical_formula_sum 'K2 Cr2 Cd1 H4 O10'
_cell_volume 260.47130468
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35166700 0.70527600 0.24417100 1
K K1 1 0.64833300 0.29472400 0.75582900 1
Cr Cr2 1 0.67631100 0.34924400 0.24020300 1
Cr Cr3 1 0.32368900 0.65075600 0.75979700 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
H H5 1 0.12166800 0.12697700 0.40051900 1
H H6 1 0.87833200 0.87302300 0.59948100 1
H H7 1 0.93547400 0.85018300 0.31374200 1
H H8 1 0.06452600 0.14981700 0.68625800 1
O O9 1 0.06435100 0.97229100 0.28754000 1
O O10 1 0.64355000 0.19157300 0.36797300 1
O O11 1 0.35645000 0.80842700 0.63202700 1
O O12 1 0.76588600 0.64020000 0.37946800 1
O O13 1 0.23411400 0.35980000 0.62053200 1
O O14 1 0.41014900 0.26335900 0.08589900 1
O O15 1 0.58985100 0.73664100 0.91410100 1
O O16 1 0.88525100 0.31719200 0.11867900 1
O O17 1 0.11474900 0.68280800 0.88132100 1
O O18 1 0.93564900 0.02770900 0.71246000 1
|
# generated using pymatgen
data_K2Cr2Cd(H2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04453601
_cell_length_b 6.50927484
_cell_length_c 8.20860053
_cell_angle_alpha 102.86489636
_cell_angle_beta 111.12829679
_cell_angle_gamma 109.87010669
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Cr2Cd(H2O5)2
_chemical_formula_sum 'K2 Cr2 Cd1 H4 O10'
_cell_volume 260.47130472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89250400 0.53889500 0.24417100 1.0
K K1 1 0.10749600 0.46110500 0.75582900 1.0
Cr Cr2 1 0.56389200 0.89095900 0.24020300 1.0
Cr Cr3 1 0.43610800 0.10904100 0.75979700 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
H H5 1 0.27885100 0.27354200 0.40051900 1.0
H H6 1 0.72114900 0.72645800 0.59948100 1.0
H H7 1 0.37826800 0.46355900 0.31374200 1.0
H H8 1 0.62173200 0.53644100 0.68625800 1.0
O O9 1 0.22318900 0.31524900 0.28754000 1.0
O O10 1 0.72442300 0.17640000 0.36797300 1.0
O O11 1 0.27557700 0.82360000 0.63202700 1.0
O O12 1 0.61358200 0.73926800 0.37946800 1.0
O O13 1 0.38641800 0.26073200 0.62053200 1.0
O O14 1 0.67575000 0.82254000 0.08589900 1.0
O O15 1 0.32425000 0.17746000 0.91410100 1.0
O O16 1 0.23342800 0.80148700 0.11867900 1.0
O O17 1 0.76657200 0.19851300 0.88132100 1.0
O O18 1 0.77681100 0.68475100 0.71246000 1.0
|
[
[
0.3649941375646428,
3.94944780464924,
0.09400687675289561
],
[
3.1637881612494736,
1.6504135328260745,
4.760925786858767
],
[
3.196766444965731,
1.9557179729452285,
0.6281623828833461
],
[
0.33201585384838445,
3.6441433645300854,
4.226770280728316
],
[
0,
0,
0
],
[
0.4161884009208445,
0.711053593048603,
2.7385525570559213
],
[
3.1125938978932712,
4.888807744426711,
2.1163801065557415
],
[
3.5123674234773747,
4.760906911478775,
-0.08506297446124991
],
[
0.016414875336741123,
0.8389544259965391,
4.939995638072912
],
[
-2.0220732597683293,
5.444694779675211,
0.036112056009221516
],
[
3.390587742650643,
1.0727822360041583,
1.9881685847174335
],
[
0.13819455616347248,
4.5270791014711556,
2.8667640788942292
],
[
3.0139950057263962,
3.585031228251696,
1.003203885640807
],
[
0.5147872930877193,
2.014830109223618,
3.8517287779708553
],
[
1.8109555212169244,
1.4747738819761613,
-0.19581036604119334
],
[
1.7178267775971914,
4.125087455499153,
5.050743029652857
],
[
4.531056917791669,
1.7762312173564696,
-0.3846224121224024
],
[
-1.0022746189775529,
3.8236301201188443,
5.239555075734065
],
[
5.550855558582445,
0.1551665578001035,
4.818820607602441
]
] |
[
[
6.005987763359478,
0,
-0.6815618552728202
],
[
-2.4772054645453623,
5.599861337475314,
-2.208090811115517
],
[
0,
0,
7.74458533
]
] |
[
19,
19,
24,
24,
48,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.696598
| 2.769
| 0
| 2
| 2
|
[
"Cd",
"Cr",
"H",
"K",
"O"
] |
mp-1218256
|
mp-1218256
|
SrIn3Hg
|
# generated using pymatgen
data_SrIn3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13473080
_cell_length_b 7.13473080
_cell_length_c 7.13473080
_cell_angle_alpha 140.37302567
_cell_angle_beta 140.37302567
_cell_angle_gamma 57.28734806
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn3Hg
_chemical_formula_sum 'Sr1 In3 Hg1'
_cell_volume 146.48513144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00097100 0.00097100 0.00000000 1
In In1 1 0.74910300 0.24910300 0.50000000 1
In In2 1 0.24910300 0.74910300 0.50000000 1
In In3 1 0.38996300 0.38996300 0.00000000 1
Hg Hg4 1 0.61086100 0.61086100 0.00000000 1
|
# generated using pymatgen
data_SrIn3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83676800
_cell_length_b 4.83676800
_cell_length_c 12.52313399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn3Hg
_chemical_formula_sum 'Sr2 In6 Hg2'
_cell_volume 292.97026250
_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 0.00097100 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50097100 1.0
In In2 1 0.50000000 0.00000000 0.24910300 1.0
In In3 1 0.00000000 0.50000000 0.24910300 1.0
In In4 1 0.00000000 0.00000000 0.38996300 1.0
In In5 1 0.00000000 0.50000000 0.74910300 1.0
In In6 1 0.50000000 0.00000000 0.74910300 1.0
In In7 1 0.50000000 0.50000000 0.88996300 1.0
Hg Hg8 1 0.50000000 0.50000000 0.11086100 1.0
Hg Hg9 1 0.00000000 0.00000000 0.61086100 1.0
|
[
[
0.0038449225321110546,
0.004381089786150542,
0.010671800494373895
],
[
3.261605057442451,
1.1239367754886287,
1.9180389689091817
],
[
0.6910465811656306,
3.3799047395208333,
1.9180389687705177
],
[
1.5441581105969344,
1.7594880703157811,
4.285898389482521
],
[
2.4188601677527197,
2.7561656929533527,
-0.4210472554132527
]
] |
[
[
4.550436196210423,
0,
-1.6394679294319379
],
[
-0.5906807563432194,
4.5119359280644105,
-1.6394679297092634
],
[
0,
0,
7.134730800000001
]
] |
[
38,
49,
49,
49,
80
] |
[
1,
1,
1
] | -0.300177
| 0
| 0
| 107
| 107
|
[
"Hg",
"In",
"Sr"
] |
mp-998428
|
mp-998428
|
CsCaI3
|
# generated using pymatgen
data_CsCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76388300
_cell_length_b 10.80214400
_cell_length_c 18.11884700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCaI3
_chemical_formula_sum 'Cs4 Ca4 I12'
_cell_volume 932.39858744
_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 0.57146700 0.17524200 1
Cs Cs1 1 0.25000000 0.42853300 0.82475800 1
Cs Cs2 1 0.75000000 0.07146700 0.32475800 1
Cs Cs3 1 0.25000000 0.92853300 0.67524200 1
Ca Ca4 1 0.25000000 0.66258300 0.44413100 1
Ca Ca5 1 0.75000000 0.33741700 0.55586900 1
Ca Ca6 1 0.25000000 0.16258300 0.05586900 1
Ca Ca7 1 0.75000000 0.83741700 0.94413100 1
I I8 1 0.75000000 0.82918800 0.50342200 1
I I9 1 0.25000000 0.17081200 0.49657800 1
I I10 1 0.75000000 0.32918800 0.99657800 1
I I11 1 0.25000000 0.67081200 0.00342200 1
I I12 1 0.25000000 0.52408700 0.60053900 1
I I13 1 0.75000000 0.47591300 0.39946100 1
I I14 1 0.25000000 0.02408700 0.89946100 1
I I15 1 0.75000000 0.97591300 0.10053900 1
I I16 1 0.25000000 0.78525400 0.29147600 1
I I17 1 0.75000000 0.21474600 0.70852400 1
I I18 1 0.25000000 0.28525400 0.20852400 1
I I19 1 0.75000000 0.71474600 0.79147600 1
|
# generated using pymatgen
data_CsCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76388300
_cell_length_b 10.80214400
_cell_length_c 18.11884700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCaI3
_chemical_formula_sum 'Cs4 Ca4 I12'
_cell_volume 932.39858744
_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 0.07146700 0.67524200 1.0
Cs Cs1 1 0.25000000 0.92853300 0.32475800 1.0
Cs Cs2 1 0.75000000 0.57146700 0.82475800 1.0
Cs Cs3 1 0.25000000 0.42853300 0.17524200 1.0
Ca Ca4 1 0.25000000 0.16258300 0.94413100 1.0
Ca Ca5 1 0.75000000 0.83741700 0.05586900 1.0
Ca Ca6 1 0.25000000 0.66258300 0.55586900 1.0
Ca Ca7 1 0.75000000 0.33741700 0.44413100 1.0
I I8 1 0.75000000 0.32918800 0.00342200 1.0
I I9 1 0.25000000 0.67081200 0.99657800 1.0
I I10 1 0.75000000 0.82918800 0.49657800 1.0
I I11 1 0.25000000 0.17081200 0.50342200 1.0
I I12 1 0.25000000 0.02408700 0.10053900 1.0
I I13 1 0.75000000 0.97591300 0.89946100 1.0
I I14 1 0.25000000 0.52408700 0.39946100 1.0
I I15 1 0.75000000 0.47591300 0.60053900 1.0
I I16 1 0.25000000 0.28525400 0.79147600 1.0
I I17 1 0.75000000 0.71474600 0.20852400 1.0
I I18 1 0.25000000 0.78525400 0.70852400 1.0
I I19 1 0.75000000 0.21474600 0.29147600 1.0
|
[
[
3.5729122499999995,
6.1730688252479995,
3.1751829859740006
],
[
1.1909707499999997,
4.629075174752,
14.943664014026
],
[
3.57291225,
0.7719968252480001,
5.884240514026
],
[
1.1909707499999993,
10.030147174752,
12.234606485974
],
[
1.1909707499999995,
7.157316977952,
8.047141636957
],
[
3.5729122499999995,
3.644827022048,
10.071705363042998
],
[
1.19097075,
1.7562449779520002,
1.0122818630430002
],
[
3.5729122499999995,
9.045899022048,
17.106565136957002
],
[
3.5729122499999995,
8.957008179072,
9.121426194434001
],
[
1.1909707499999997,
1.845135820928,
8.997420805566
],
[
3.57291225,
3.555936179072,
18.056844305566
],
[
1.1909707499999995,
7.246207820927999,
0.06200269443400051
],
[
1.1909707499999995,
5.661263242527999,
10.881074258533001
],
[
3.5729122499999995,
5.140880757472,
7.237772741467
],
[
1.19097075,
0.260191242528,
16.297196241467
],
[
3.5729122499999995,
10.541952757472,
1.8216507585330008
],
[
1.1909707499999995,
8.482426784576,
5.281209048172
],
[
3.57291225,
2.319717215424,
12.837637951828
],
[
1.1909707499999997,
3.0813547845760003,
3.7782144518279996
],
[
3.5729122499999995,
7.720789215424,
14.340632548172
]
] |
[
[
4.763883,
0,
2.917037033731245e-16
],
[
-6.614405536764394e-16,
10.802144,
6.614405536764394e-16
],
[
0,
0,
18.118847
]
] |
[
55,
55,
55,
55,
20,
20,
20,
20,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.843519
| 3.6642
| 0
| 62
| 62
|
[
"Ca",
"Cs",
"I"
] |
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