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-3010
|
mp-3010
|
Rb2TbF6
|
# generated using pymatgen
data_Rb2TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01175727
_cell_length_b 7.01175727
_cell_length_c 7.50972701
_cell_angle_alpha 89.36686390
_cell_angle_beta 89.36686390
_cell_angle_gamma 117.84817330
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TbF6
_chemical_formula_sum 'Rb4 Tb2 F12'
_cell_volume 326.37977293
_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 0.64332500 0.32536900 0.99877900 1
Rb Rb1 1 0.67463100 0.35667500 0.50122100 1
Rb Rb2 1 0.32536900 0.64332500 0.49877900 1
Rb Rb3 1 0.35667500 0.67463100 0.00122100 1
Tb Tb4 1 0.96092500 0.03907500 0.25000000 1
Tb Tb5 1 0.03907500 0.96092500 0.75000000 1
F F6 1 0.12950800 0.92633100 0.04528500 1
F F7 1 0.07366900 0.87049200 0.45471500 1
F F8 1 0.87049200 0.07366900 0.95471500 1
F F9 1 0.92633100 0.12950800 0.54528500 1
F F10 1 0.00452700 0.61862300 0.76767800 1
F F11 1 0.38137700 0.99547300 0.73232200 1
F F12 1 0.70248000 0.69212000 0.23558300 1
F F13 1 0.30788000 0.29752000 0.26441700 1
F F14 1 0.29752000 0.30788000 0.76441700 1
F F15 1 0.69212000 0.70248000 0.73558300 1
F F16 1 0.61862300 0.00452700 0.26767800 1
F F17 1 0.99547300 0.38137700 0.23232200 1
|
# generated using pymatgen
data_Rb2TbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23856400
_cell_length_b 12.01091800
_cell_length_c 7.50972701
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.22666470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TbF6
_chemical_formula_sum 'Rb8 Tb4 F24'
_cell_volume 652.75954588
_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 0.51565300 0.84102200 0.99877900 1.0
Rb Rb1 1 0.48434700 0.84102200 0.50122100 1.0
Rb Rb2 1 0.51565300 0.15897800 0.49877900 1.0
Rb Rb3 1 0.48434700 0.15897800 0.00122100 1.0
Rb Rb4 1 0.01565300 0.34102200 0.99877900 1.0
Rb Rb5 1 0.98434700 0.34102200 0.50122100 1.0
Rb Rb6 1 0.01565300 0.65897800 0.49877900 1.0
Rb Rb7 1 0.98434700 0.65897800 0.00122100 1.0
Tb Tb8 1 0.50000000 0.53907500 0.25000000 1.0
Tb Tb9 1 0.50000000 0.46092500 0.75000000 1.0
Tb Tb10 1 0.00000000 0.03907500 0.25000000 1.0
Tb Tb11 1 0.00000000 0.96092500 0.75000000 1.0
F F12 1 0.47208050 0.39841150 0.04528500 1.0
F F13 1 0.52791950 0.39841150 0.45471500 1.0
F F14 1 0.52791950 0.60158850 0.95471500 1.0
F F15 1 0.47208050 0.60158850 0.54528500 1.0
F F16 1 0.68842500 0.30704800 0.76767800 1.0
F F17 1 0.31157500 0.30704800 0.73232200 1.0
F F18 1 0.30270000 0.99482000 0.23558300 1.0
F F19 1 0.69730000 0.99482000 0.26441700 1.0
F F20 1 0.69730000 0.00518000 0.76441700 1.0
F F21 1 0.30270000 0.00518000 0.73558300 1.0
F F22 1 0.68842500 0.69295200 0.26767800 1.0
F F23 1 0.31157500 0.69295200 0.23232200 1.0
F F24 1 0.97208050 0.89841150 0.04528500 1.0
F F25 1 0.02791950 0.89841150 0.45471500 1.0
F F26 1 0.02791950 0.10158850 0.95471500 1.0
F F27 1 0.97208050 0.10158850 0.54528500 1.0
F F28 1 0.18842500 0.80704800 0.76767800 1.0
F F29 1 0.81157500 0.80704800 0.73232200 1.0
F F30 1 0.80270000 0.49482000 0.23558300 1.0
F F31 1 0.19730000 0.49482000 0.26441700 1.0
F F32 1 0.19730000 0.50518000 0.76441700 1.0
F F33 1 0.80270000 0.50518000 0.73558300 1.0
F F34 1 0.18842500 0.19295200 0.26767800 1.0
F F35 1 0.81157500 0.19295200 0.23232200 1.0
|
[
[
0.2903644183909516,
4.181816985692861,
7.420651516918272
],
[
0.1734406007136816,
3.987761327778978,
3.688977975063307
],
[
3.5614286792093535,
2.2109117033934123,
3.6657880119182717
],
[
3.4445048615320824,
2.0168560454795306,
-0.06588552993669314
],
[
-2.8744645360808336,
5.95645988247933,
1.7999512409907894
],
[
6.609333816003868,
0.24221314869306101,
5.55481474599079
],
[
5.861932431257667,
0.4566500435334388,
0.2669239104208023
],
[
6.070483796979289,
0.8027777469210745,
3.3329785715607763
],
[
-2.1270631513346325,
5.742022987638952,
7.0878420765607775
],
[
-2.335614517056255,
5.395895284251317,
4.021787415420802
],
[
5.730022441698644,
2.364031324609433,
5.658373169311323
],
[
4.322536953559647,
0.02806139281211778,
5.451256322670256
],
[
1.0772541836618736,
1.908447452837356,
1.722257316529154
],
[
2.5510336015195034,
4.354443830937981,
1.877645165452425
],
[
2.657615096261161,
4.290225578335036,
5.632508670452425
],
[
1.1838356784035318,
1.8442292002344098,
5.477120821529154
],
[
-0.5876676736366144,
6.170611638360274,
1.903509664311324
],
[
-1.9951531617756109,
3.834641706562958,
1.6963928176702554
]
] |
[
[
7.011329173825325,
0,
-0.07748051150921047
],
[
-3.27645989390229,
6.198673031172391,
-0.07748051150921048
],
[
0,
0,
7.50972701
]
] |
[
37,
37,
37,
37,
65,
65,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.362293
| 0.0389
| 0.013127
| 15
| 15
|
[
"F",
"Rb",
"Tb"
] |
mp-1027127
|
mp-1027127
|
MoW(SeS)2
|
# generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25340082
_cell_length_b 3.25340082
_cell_length_c 36.88232900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001675
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 338.08355044
_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
Mo Mo0 1 0.00000000 0.00000000 0.09392100 1
Mo Mo1 1 0.33333300 0.66666700 0.65754000 1
W W2 1 0.00000000 0.00000000 0.46966500 1
W W3 1 0.33333300 0.66666700 0.28180100 1
Se Se4 1 0.00000000 0.00000000 0.32812800 1
Se Se5 1 0.00000000 0.00000000 0.70358300 1
Se Se6 1 0.00000000 0.00000000 0.23542600 1
Se Se7 1 0.00000000 0.00000000 0.61151500 1
S S8 1 0.33333300 0.66666700 0.05200700 1
S S9 1 0.33333300 0.66666700 0.42767000 1
S S10 1 0.33333300 0.66666700 0.13583000 1
S S11 1 0.33333300 0.66666700 0.51166100 1
|
# generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25340082
_cell_length_b 3.25340082
_cell_length_c 36.88232900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW(SeS)2
_chemical_formula_sum 'Mo2 W2 Se4 S4'
_cell_volume 338.08360671
_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
Mo Mo0 1 0.00000000 0.00000000 0.09392100 1.0
Mo Mo1 1 0.33333333 0.66666667 0.65754000 1.0
W W2 1 0.00000000 0.00000000 0.46966500 1.0
W W3 1 0.33333333 0.66666667 0.28180100 1.0
Se Se4 1 0.00000000 0.00000000 0.32812800 1.0
Se Se5 1 0.00000000 0.00000000 0.70358300 1.0
Se Se6 1 0.00000000 0.00000000 0.23542600 1.0
Se Se7 1 0.00000000 0.00000000 0.61151500 1.0
S S8 1 0.33333333 0.66666667 0.05200700 1.0
S S9 1 0.33333333 0.66666667 0.42767000 1.0
S S10 1 0.33333333 0.66666667 0.13583000 1.0
S S11 1 0.33333333 0.66666667 0.51166100 1.0
|
[
[
0,
0,
33.418303777991
],
[
1.626699998158217,
0.9391759988633491,
12.630722389339999
],
[
0,
0,
19.559989950214998
],
[
1.626699998158217,
0.9391759988633491,
26.488851805471
],
[
0,
0,
24.780204149888
],
[
0,
0,
10.932549315193
],
[
0,
0,
28.199269812846
],
[
0,
0,
14.328231581564998
],
[
1.626699998158217,
0.9391759988633491,
34.964189715696996
],
[
1.626699998158217,
0.9391759988633491,
21.10886335657
],
[
1.626699998158217,
0.9391759988633491,
31.87260225193
],
[
1.626699998158217,
0.9391759988633491,
18.011079661531
]
] |
[
[
3.2533999963164337,
0,
9.216132114369275e-16
],
[
-1.626699998158217,
2.817527996590048,
1.9921334502781871e-16
],
[
0,
0,
36.882329
]
] |
[
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.039585
| 0.6073
| 0.076392
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-27703
|
mp-27703
|
InBrO
|
# generated using pymatgen
data_InBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68820400
_cell_length_b 4.12550300
_cell_length_c 9.00969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBrO
_chemical_formula_sum 'In2 Br2 O2'
_cell_volume 137.08872532
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.88830000 1
In In1 1 0.00000000 0.00000000 0.11170000 1
Br Br2 1 0.00000000 0.50000000 0.66821000 1
Br Br3 1 0.50000000 0.00000000 0.33179000 1
O O4 1 0.00000000 0.50000000 0.03635600 1
O O5 1 0.50000000 0.00000000 0.96364400 1
|
# generated using pymatgen
data_InBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68820400
_cell_length_b 4.12550300
_cell_length_c 9.00969100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InBrO
_chemical_formula_sum 'In2 Br2 O2'
_cell_volume 137.08872532
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.88830000 1.0
In In1 1 0.00000000 0.00000000 0.11170000 1.0
Br Br2 1 0.00000000 0.50000000 0.66821000 1.0
Br Br3 1 0.50000000 0.00000000 0.33179000 1.0
O O4 1 0.00000000 0.50000000 0.03635600 1.0
O O5 1 0.50000000 0.00000000 0.96364400 1.0
|
[
[
1.8441019999999997,
2.0627515,
8.0033085153
],
[
0,
0,
1.0063824847
],
[
-1.2630710109557008e-16,
2.0627515,
6.02036562311
],
[
1.844102,
0,
2.98932537689
],
[
-1.2630710109557008e-16,
2.0627515,
0.32755632599600015
],
[
1.844102,
0,
8.682134674003999
]
] |
[
[
3.688204,
0,
2.258373611601232e-16
],
[
-2.5261420219114016e-16,
4.125503,
2.5261420219114016e-16
],
[
0,
0,
9.009691
]
] |
[
49,
49,
35,
35,
8,
8
] |
[
1,
1,
1
] | -1.667371
| 2.0057
| 0
| 59
| 59
|
[
"Br",
"In",
"O"
] |
mp-1205891
|
mp-1205891
|
NdMgPd
|
# generated using pymatgen
data_NdMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69728804
_cell_length_b 7.69728804
_cell_length_c 4.06738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000039
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgPd
_chemical_formula_sum 'Nd3 Mg3 Pd3'
_cell_volume 208.69923471
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.58861300 0.00000000 0.00000000 1
Nd Nd1 1 0.00000000 0.58861300 0.00000000 1
Nd Nd2 1 0.41138700 0.41138700 0.00000000 1
Mg Mg3 1 0.24299500 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.24299500 0.50000000 1
Mg Mg5 1 0.75700500 0.75700500 0.50000000 1
Pd Pd6 1 0.33333300 0.66666700 0.50000000 1
Pd Pd7 1 0.66666700 0.33333300 0.50000000 1
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NdMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69728804
_cell_length_b 7.69728804
_cell_length_c 4.06738000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMgPd
_chemical_formula_sum 'Nd3 Mg3 Pd3'
_cell_volume 208.69923525
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.58861300 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.58861300 0.00000000 1.0
Nd Nd2 1 0.41138700 0.41138700 0.00000000 1.0
Mg Mg3 1 0.24299500 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.24299500 0.50000000 1.0
Mg Mg5 1 0.75700500 0.75700500 0.50000000 1.0
Pd Pd6 1 0.33333333 0.66666667 0.50000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.50000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0499179884592782e-15,
2.7423250593715176,
1.5832821361221543
],
[
2.552141872395768e-15,
6.666046956689241,
0.6820798304628635
],
[
1.5022238839364907e-15,
3.9237218973177255,
5.431926164163667
],
[
2.0336900000000018,
5.04623087644854,
2.913442800708705
],
[
2.0336900000000027,
6.666046956689242,
-1.9782414673458582
],
[
2.03369,
1.6198160802407022,
6.762086797385838
],
[
2.0336900000000018,
4.444031304459496,
3.024956152791214e-8
],
[
2.033690000000001,
2.2220156522297483,
3.8486440351247815
],
[
0,
0,
0
]
] |
[
[
4.06738,
0,
2.4905519489579806e-16
],
[
2.5521418723957684e-15,
6.666046956689242,
-3.848643974625658
],
[
0,
0,
7.697288040000001
]
] |
[
60,
60,
60,
12,
12,
12,
46,
46,
46
] |
[
1,
1,
1
] | -0.652595
| 0
| 0
| 189
| 189
|
[
"Mg",
"Nd",
"Pd"
] |
mp-758329
|
mp-758329
|
YbCO3
|
# generated using pymatgen
data_YbCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37097400
_cell_length_b 6.27881700
_cell_length_c 8.63539900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCO3
_chemical_formula_sum 'Yb4 C4 O12'
_cell_volume 236.99460386
_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
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1
Yb Yb2 1 0.50000000 0.50000000 0.00000000 1
Yb Yb3 1 0.50000000 0.50000000 0.50000000 1
C C4 1 0.11139700 0.64541300 0.25000000 1
C C5 1 0.38860300 0.14541300 0.25000000 1
C C6 1 0.61139700 0.85458700 0.75000000 1
C C7 1 0.88860300 0.35458700 0.75000000 1
O O8 1 0.97574800 0.66160500 0.11634600 1
O O9 1 0.02425200 0.33839500 0.61634600 1
O O10 1 0.97574800 0.66160500 0.38365400 1
O O11 1 0.02425200 0.33839500 0.88365400 1
O O12 1 0.09647000 0.11177800 0.25000000 1
O O13 1 0.40353000 0.61177800 0.25000000 1
O O14 1 0.52425200 0.16160500 0.38365400 1
O O15 1 0.52425200 0.16160500 0.11634600 1
O O16 1 0.47574800 0.83839500 0.61634600 1
O O17 1 0.47574800 0.83839500 0.88365400 1
O O18 1 0.59647000 0.38822200 0.75000000 1
O O19 1 0.90353000 0.88822200 0.75000000 1
|
# generated using pymatgen
data_YbCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37097400
_cell_length_b 6.27881700
_cell_length_c 8.63539900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCO3
_chemical_formula_sum 'Yb4 C4 O12'
_cell_volume 236.99460386
_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 0.00000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.11139700 0.64541300 0.25000000 1.0
C C5 1 0.38860300 0.14541300 0.25000000 1.0
C C6 1 0.61139700 0.85458700 0.75000000 1.0
C C7 1 0.88860300 0.35458700 0.75000000 1.0
O O8 1 0.97574800 0.66160500 0.11634600 1.0
O O9 1 0.02425200 0.33839500 0.61634600 1.0
O O10 1 0.97574800 0.66160500 0.38365400 1.0
O O11 1 0.02425200 0.33839500 0.88365400 1.0
O O12 1 0.09647000 0.11177800 0.25000000 1.0
O O13 1 0.40353000 0.61177800 0.25000000 1.0
O O14 1 0.52425200 0.16160500 0.38365400 1.0
O O15 1 0.52425200 0.16160500 0.11634600 1.0
O O16 1 0.47574800 0.83839500 0.61634600 1.0
O O17 1 0.47574800 0.83839500 0.88365400 1.0
O O18 1 0.59647000 0.38822200 0.75000000 1.0
O O19 1 0.90353000 0.88822200 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.3176995
],
[
2.185487,
3.1394085,
3.2605581149345725e-16
],
[
2.185487,
3.1394085,
4.3176995
],
[
0.4869133906779998,
4.052430116421,
2.1588497500000003
],
[
1.698573609322,
0.9130216164209999,
2.15884975
],
[
2.672400390678,
5.365795383579,
6.476549250000001
],
[
3.8840606093220003,
2.226386883579,
6.47654925
],
[
4.264969138552,
4.154096721285,
1.0046941320540006
],
[
0.10600486144799988,
2.124720278715,
5.322393632053999
],
[
4.264969138552,
4.154096721285,
3.3130053679460003
],
[
0.10600486144799988,
2.124720278715,
7.630704867946
],
[
0.42166786178,
0.701833606626,
2.15884975
],
[
1.76381913822,
3.8412421066260003,
2.1588497500000003
],
[
2.291491861448,
1.014688221285,
3.313005367946
],
[
2.291491861448,
1.014688221285,
1.0046941320540002
],
[
2.0794821385519997,
5.264128778715,
5.322393632054
],
[
2.0794821385519997,
5.264128778715,
7.630704867946
],
[
2.6071548617799998,
2.4375748933740002,
6.47654925
],
[
3.9493061382200003,
5.576983393373999,
6.476549250000001
]
] |
[
[
4.370974,
0,
2.6764496591281515e-16
],
[
-3.8446665707409935e-16,
6.278817,
3.8446665707409935e-16
],
[
0,
0,
8.635399
]
] |
[
70,
70,
70,
70,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.765007
| 4.7207
| 0.049603
| 62
| 62
|
[
"C",
"O",
"Yb"
] |
mp-1187699
|
mp-1187699
|
Tm3In
|
# generated using pymatgen
data_Tm3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78867400
_cell_length_b 4.78867400
_cell_length_c 4.78867400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3In
_chemical_formula_sum 'Tm3 In1'
_cell_volume 109.81099263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Tm Tm1 1 0.50000000 0.00000000 0.50000000 1
Tm Tm2 1 0.50000000 0.50000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78867400
_cell_length_b 4.78867400
_cell_length_c 4.78867400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3In
_chemical_formula_sum 'Tm3 In1'
_cell_volume 109.81099263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Tm Tm1 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.4661085715650383e-16,
2.394337,
2.394337
],
[
2.394337,
0,
2.394337
],
[
2.394337,
2.394337,
2.9322171431300766e-16
],
[
0,
0,
0
]
] |
[
[
4.788674,
0,
2.9322171431300766e-16
],
[
-2.9322171431300766e-16,
4.788674,
2.9322171431300766e-16
],
[
0,
0,
4.788674
]
] |
[
69,
69,
69,
49
] |
[
1,
1,
1
] | -0.249753
| 0
| 0.002821
| 221
| 221
|
[
"In",
"Tm"
] |
mp-1101362
|
mp-1101362
|
SrCa2I6
|
# generated using pymatgen
data_SrCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52099951
_cell_length_b 8.52099951
_cell_length_c 11.87034015
_cell_angle_alpha 87.69557849
_cell_angle_beta 87.69557849
_cell_angle_gamma 119.28103647
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa2I6
_chemical_formula_sum 'Sr2 Ca4 I12'
_cell_volume 749.37150561
_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 0.01901000 0.98099000 0.75000000 1
Sr Sr1 1 0.98099000 0.01901000 0.25000000 1
Ca Ca2 1 0.41492100 0.70762600 0.43451700 1
Ca Ca3 1 0.29237400 0.58507900 0.06548300 1
Ca Ca4 1 0.70762600 0.41492100 0.93451700 1
Ca Ca5 1 0.58507900 0.29237400 0.56548300 1
I I6 1 0.59623600 0.70753800 0.87128600 1
I I7 1 0.43916300 0.08140500 0.80488100 1
I I8 1 0.24374300 0.97205900 0.46271900 1
I I9 1 0.02794100 0.75625700 0.03728100 1
I I10 1 0.91859500 0.56083700 0.69511900 1
I I11 1 0.29246200 0.40376400 0.62871400 1
I I12 1 0.70753800 0.59623600 0.37128600 1
I I13 1 0.08140500 0.43916300 0.30488100 1
I I14 1 0.97205900 0.24374300 0.96271900 1
I I15 1 0.75625700 0.02794100 0.53728100 1
I I16 1 0.56083700 0.91859500 0.19511900 1
I I17 1 0.40376400 0.29246200 0.12871400 1
|
# generated using pymatgen
data_SrCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61343000
_cell_length_b 14.70505200
_cell_length_c 11.87034015
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.56297834
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa2I6
_chemical_formula_sum 'Sr4 Ca8 I24'
_cell_volume 1498.74301054
_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 0.50000000 0.48099000 0.75000000 1.0
Sr Sr1 1 0.50000000 0.51901000 0.25000000 1.0
Sr Sr2 1 0.00000000 0.98099000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.01901000 0.25000000 1.0
Ca Ca4 1 0.43872650 0.14635250 0.43451700 1.0
Ca Ca5 1 0.56127350 0.14635250 0.06548300 1.0
Ca Ca6 1 0.43872650 0.85364750 0.93451700 1.0
Ca Ca7 1 0.56127350 0.85364750 0.56548300 1.0
Ca Ca8 1 0.93872650 0.64635250 0.43451700 1.0
Ca Ca9 1 0.06127350 0.64635250 0.06548300 1.0
Ca Ca10 1 0.93872650 0.35364750 0.93451700 1.0
Ca Ca11 1 0.06127350 0.35364750 0.56548300 1.0
I I12 1 0.34811300 0.05565100 0.87128600 1.0
I I13 1 0.73971600 0.82112100 0.80488100 1.0
I I14 1 0.39209900 0.36415800 0.46271900 1.0
I I15 1 0.60790100 0.36415800 0.03728100 1.0
I I16 1 0.26028400 0.82112100 0.69511900 1.0
I I17 1 0.65188700 0.05565100 0.62871400 1.0
I I18 1 0.34811300 0.94434900 0.37128600 1.0
I I19 1 0.73971600 0.17887900 0.30488100 1.0
I I20 1 0.39209900 0.63584200 0.96271900 1.0
I I21 1 0.60790100 0.63584200 0.53728100 1.0
I I22 1 0.26028400 0.17887900 0.19511900 1.0
I I23 1 0.65188700 0.94434900 0.12871400 1.0
I I24 1 0.84811300 0.55565100 0.87128600 1.0
I I25 1 0.23971600 0.32112100 0.80488100 1.0
I I26 1 0.89209900 0.86415800 0.46271900 1.0
I I27 1 0.10790100 0.86415800 0.03728100 1.0
I I28 1 0.76028400 0.32112100 0.69511900 1.0
I I29 1 0.15188700 0.55565100 0.62871400 1.0
I I30 1 0.84811300 0.44434900 0.37128600 1.0
I I31 1 0.23971600 0.67887900 0.30488100 1.0
I I32 1 0.89209900 0.13584200 0.96271900 1.0
I I33 1 0.10790100 0.13584200 0.53728100 1.0
I I34 1 0.76028400 0.67887900 0.19511900 1.0
I I35 1 0.15188700 0.44434900 0.12871400 1.0
|
[
[
8.272703643792262,
0.14095385099893076,
8.560135094007665
],
[
-3.9433236442720965,
7.27376740091748,
2.624965019007662
],
[
3.7579202871739286,
2.167871711307809,
4.857231627871393
],
[
4.288472817975126,
3.076523556566409,
0.39269841014393164
],
[
0.040907181545039875,
4.338197695350002,
10.792401702871393
],
[
0.5714597123462377,
5.2468495406086015,
6.327868485143932
],
[
2.2138164417560295,
2.168524206777977,
10.103920222938054
],
[
0.9309563788360755,
6.811125868404155,
9.047328231073994
],
[
6.321928679480882,
0.20717472649979637,
5.2239499906061955
],
[
7.256217542137332,
1.8072864021058619,
0.02598004740912866
],
[
-1.144686933093876,
3.256271229155366,
8.072941956941332
],
[
3.528969521730268,
4.420923740357633,
7.016349965077271
],
[
0.8004104777898975,
2.993797511558778,
4.168750147938054
],
[
5.4740669326140425,
4.158450022761044,
3.112158156073994
],
[
-2.9268375426171653,
5.6074348498105495,
11.159120065606196
],
[
-1.9925486799607148,
7.207546525416614,
5.961150122409129
],
[
3.39842362068409,
0.6035953835122551,
2.1377718819413305
],
[
2.1155635577641365,
5.246197045138433,
1.0811798900772707
]
] |
[
[
8.51410853656145,
0,
-0.34262001849233786
],
[
-4.184728537041284,
7.4147212519164105,
-0.34262001849233786
],
[
0,
0,
11.87034015
]
] |
[
38,
38,
20,
20,
20,
20,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.848448
| 3.5691
| 0.069648
| 15
| 15
|
[
"Ca",
"I",
"Sr"
] |
mp-1207773
|
mp-1207773
|
Y5(NiTe)2
|
# generated using pymatgen
data_Y5(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82350088
_cell_length_b 7.82350088
_cell_length_c 15.03516500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.23618717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5(NiTe)2
_chemical_formula_sum 'Y10 Ni4 Te4'
_cell_volume 456.84072160
_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 0.95995200 0.04004800 0.12327700 1
Y Y1 1 0.04004800 0.95995200 0.87672300 1
Y Y2 1 0.04004800 0.95995200 0.62327700 1
Y Y3 1 0.95995200 0.04004800 0.37672300 1
Y Y4 1 0.74119800 0.25880200 0.62751300 1
Y Y5 1 0.25880200 0.74119800 0.37248700 1
Y Y6 1 0.25880200 0.74119800 0.12751300 1
Y Y7 1 0.74119800 0.25880200 0.87248700 1
Y Y8 1 0.60501200 0.39498800 0.25000000 1
Y Y9 1 0.39498800 0.60501200 0.75000000 1
Ni Ni10 1 0.41251500 0.58748500 0.25000000 1
Ni Ni11 1 0.58748500 0.41251500 0.75000000 1
Ni Ni12 1 0.81467100 0.18532900 0.25000000 1
Ni Ni13 1 0.18532900 0.81467100 0.75000000 1
Te Te14 1 0.61536000 0.38464000 0.03974400 1
Te Te15 1 0.38464000 0.61536000 0.96025600 1
Te Te16 1 0.38464000 0.61536000 0.53974400 1
Te Te17 1 0.61536000 0.38464000 0.46025600 1
|
# generated using pymatgen
data_Y5(NiTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01858200
_cell_length_b 15.12215801
_cell_length_c 15.03516500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5(NiTe)2
_chemical_formula_sum 'Y20 Ni8 Te8'
_cell_volume 913.68144393
_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 0.04004800 0.62327700 1.0
Y Y1 1 0.50000000 0.45995200 0.37672300 1.0
Y Y2 1 0.50000000 0.45995200 0.12327700 1.0
Y Y3 1 0.00000000 0.04004800 0.87672300 1.0
Y Y4 1 0.00000000 0.25880200 0.12751300 1.0
Y Y5 1 0.50000000 0.24119800 0.87248700 1.0
Y Y6 1 0.50000000 0.24119800 0.62751300 1.0
Y Y7 1 0.00000000 0.25880200 0.37248700 1.0
Y Y8 1 0.00000000 0.39498800 0.75000000 1.0
Y Y9 1 0.50000000 0.10501200 0.25000000 1.0
Y Y10 1 0.50000000 0.54004800 0.62327700 1.0
Y Y11 1 0.00000000 0.95995200 0.37672300 1.0
Y Y12 1 0.00000000 0.95995200 0.12327700 1.0
Y Y13 1 0.50000000 0.54004800 0.87672300 1.0
Y Y14 1 0.50000000 0.75880200 0.12751300 1.0
Y Y15 1 0.00000000 0.74119800 0.87248700 1.0
Y Y16 1 0.00000000 0.74119800 0.62751300 1.0
Y Y17 1 0.50000000 0.75880200 0.37248700 1.0
Y Y18 1 0.50000000 0.89498800 0.75000000 1.0
Y Y19 1 0.00000000 0.60501200 0.25000000 1.0
Ni Ni20 1 0.50000000 0.08748500 0.75000000 1.0
Ni Ni21 1 0.00000000 0.41251500 0.25000000 1.0
Ni Ni22 1 0.00000000 0.18532900 0.75000000 1.0
Ni Ni23 1 0.50000000 0.31467100 0.25000000 1.0
Ni Ni24 1 0.00000000 0.58748500 0.75000000 1.0
Ni Ni25 1 0.50000000 0.91251500 0.25000000 1.0
Ni Ni26 1 0.50000000 0.68532900 0.75000000 1.0
Ni Ni27 1 0.00000000 0.81467100 0.25000000 1.0
Te Te28 1 0.00000000 0.38464000 0.53974400 1.0
Te Te29 1 0.50000000 0.11536000 0.46025600 1.0
Te Te30 1 0.50000000 0.11536000 0.03974400 1.0
Te Te31 1 0.00000000 0.38464000 0.96025600 1.0
Te Te32 1 0.50000000 0.88464000 0.53974400 1.0
Te Te33 1 0.00000000 0.61536000 0.46025600 1.0
Te Te34 1 0.00000000 0.61536000 0.03974400 1.0
Te Te35 1 0.50000000 0.88464000 0.96025600 1.0
|
[
[
-2.1160448931094598e-16,
0.6056121838465627,
13.181674964295
],
[
2.0092910007133336,
6.955466819431552,
1.853490035705001
],
[
2.0092910007133336,
6.955466819431552,
5.664092464295002
],
[
-2.1160448931094598e-16,
0.6056121838465627,
9.371072535705
],
[
-3.6342177554106626e-16,
3.9136447364127656,
5.6004035053550005
],
[
2.0092910007133336,
3.6474342668653508,
9.434761494645
],
[
2.0092910007133336,
3.6474342668653508,
13.117986005355
],
[
-3.6342177554106626e-16,
3.9136447364127656,
1.9171789946450002
],
[
-6.866734738620314e-17,
5.973070946693633,
11.27637375
],
[
2.009291000713333,
1.5880080565844834,
3.7587912500000025
],
[
2.009291000713334,
1.322961993203572,
11.27637375
],
[
8.634993837844151e-17,
6.238117010074544,
3.7587912500000025
],
[
5.215882510490712e-17,
2.8025744211970594,
11.27637375
],
[
2.009291000713333,
4.7585045820810565,
3.758791250000003
],
[
-4.779883556474347e-18,
5.816586855641789,
14.43760740224
],
[
2.0092910007133336,
1.7444921476363269,
0.5975575977600025
],
[
2.0092910007133336,
1.7444921476363269,
6.920024902240002
],
[
-4.779883556474347e-18,
5.816586855641789,
8.115140097760001
]
] |
[
[
4.018582001426667,
0,
1.1383716321235427e-15
],
[
-2.0092910007133336,
7.561079003278116,
4.79051265540925e-16
],
[
0,
0,
15.035165
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
28,
28,
28,
28,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.910478
| 0
| 0
| 63
| 63
|
[
"Ni",
"Te",
"Y"
] |
mp-568069
|
mp-568069
|
Ti2Bi
|
# generated using pymatgen
data_Ti2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66151513
_cell_length_b 7.66151513
_cell_length_c 7.66151513
_cell_angle_alpha 147.90429388
_cell_angle_beta 147.90429388
_cell_angle_gamma 46.02666768
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Bi
_chemical_formula_sum 'Ti4 Bi2'
_cell_volume 126.52875324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.86291500 0.86291500 0.00000000 1
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.13708500 0.13708500 0.00000000 1
Bi Bi4 1 0.65085200 0.65085200 0.00000000 1
Bi Bi5 1 0.34914800 0.34914800 0.00000000 1
|
# generated using pymatgen
data_Ti2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23590000
_cell_length_b 4.23590000
_cell_length_c 14.10353001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Bi
_chemical_formula_sum 'Ti8 Bi4'
_cell_volume 253.05750698
_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
Ti Ti0 1 0.50000000 0.50000000 0.63708500 1.0
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.86291500 1.0
Ti Ti4 1 0.00000000 0.00000000 0.13708500 1.0
Ti Ti5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.36291500 1.0
Bi Bi8 1 0.50000000 0.50000000 0.84914800 1.0
Bi Bi9 1 0.00000000 0.00000000 0.65085200 1.0
Bi Bi10 1 0.00000000 0.00000000 0.34914800 1.0
Bi Bi11 1 0.50000000 0.50000000 0.15085200 1.0
|
[
[
3.2221265096412166,
3.500736481369715,
3.540057856415283
],
[
3.9024170267612894,
2.028436451660775,
5.905056205630858
],
[
1.6985862753737124,
4.05687290332155,
5.905056205462902
],
[
0.5118756917821179,
0.5561364219518347,
1.779512040980559
],
[
2.43028280080078,
2.640423842872637,
0.7872500222506391
],
[
1.3037194006225543,
1.4164490604489124,
4.532319875145203
]
] |
[
[
4.070831852099245,
0,
-1.1709726161341227
],
[
-0.33682965067591,
4.05687290332155,
-1.170972616470037
],
[
0,
0,
7.66151513
]
] |
[
22,
22,
22,
22,
83,
83
] |
[
1,
1,
1
] | -0.131589
| 0
| 0
| 139
| 139
|
[
"Ti",
"Bi"
] |
mp-1228571
|
mp-1228571
|
Ba2Pr2Co4O11
|
# generated using pymatgen
data_Ba2Pr2Co4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66207178
_cell_length_b 8.66207178
_cell_length_c 8.66207178
_cell_angle_alpha 141.86051472
_cell_angle_beta 141.86051472
_cell_angle_gamma 55.03896592
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Pr2Co4O11
_chemical_formula_sum 'Ba2 Pr2 Co4 O11'
_cell_volume 246.10797405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.50000000 1
Ba Ba1 1 0.25000000 0.75000000 0.50000000 1
Pr Pr2 1 0.00000000 0.50000000 0.50000000 1
Pr Pr3 1 0.50000000 0.00000000 0.50000000 1
Co Co4 1 0.37481000 0.37481000 0.00000000 1
Co Co5 1 0.87911900 0.87911900 0.00000000 1
Co Co6 1 0.62519000 0.62519000 0.00000000 1
Co Co7 1 0.12088100 0.12088100 0.00000000 1
O O8 1 0.15785500 0.15785500 0.52556400 1
O O9 1 0.63229100 0.63229100 0.47443600 1
O O10 1 0.36770900 0.36770900 0.52556400 1
O O11 1 0.84214500 0.84214500 0.47443600 1
O O12 1 0.63229100 0.15785500 0.00000000 1
O O13 1 0.15785500 0.63229100 0.00000000 1
O O14 1 0.36770900 0.84214500 0.00000000 1
O O15 1 0.84214500 0.36770900 0.00000000 1
O O16 1 0.23895100 0.23895100 0.00000000 1
O O17 1 0.76104900 0.76104900 0.00000000 1
O O18 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2Pr2Co4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66012400
_cell_length_b 5.66012400
_cell_length_c 15.36398199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Pr2Co4O11
_chemical_formula_sum 'Ba4 Pr4 Co8 O22'
_cell_volume 492.21594750
_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 0.00000000 0.75000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.75000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.25000000 1.0
Pr Pr4 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr5 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr7 1 0.00000000 0.50000000 0.50000000 1.0
Co Co8 1 0.00000000 0.00000000 0.62519000 1.0
Co Co9 1 0.50000000 0.50000000 0.62088100 1.0
Co Co10 1 0.50000000 0.50000000 0.87481000 1.0
Co Co11 1 0.00000000 0.00000000 0.87911900 1.0
Co Co12 1 0.50000000 0.50000000 0.12519000 1.0
Co Co13 1 0.00000000 0.00000000 0.12088100 1.0
Co Co14 1 0.00000000 0.00000000 0.37481000 1.0
Co Co15 1 0.50000000 0.50000000 0.37911900 1.0
O O16 1 0.76278200 0.76278200 0.60492700 1.0
O O17 1 0.23721800 0.23721800 0.60492700 1.0
O O18 1 0.26278200 0.26278200 0.89507300 1.0
O O19 1 0.73721800 0.73721800 0.89507300 1.0
O O20 1 0.23721800 0.76278200 0.60492700 1.0
O O21 1 0.76278200 0.23721800 0.60492700 1.0
O O22 1 0.26278200 0.73721800 0.89507300 1.0
O O23 1 0.73721800 0.26278200 0.89507300 1.0
O O24 1 0.00000000 0.00000000 0.76104900 1.0
O O25 1 0.50000000 0.50000000 0.73895100 1.0
O O26 1 0.00000000 0.00000000 0.00000000 1.0
O O27 1 0.26278200 0.26278200 0.10492700 1.0
O O28 1 0.73721800 0.73721800 0.10492700 1.0
O O29 1 0.76278200 0.76278200 0.39507300 1.0
O O30 1 0.23721800 0.23721800 0.39507300 1.0
O O31 1 0.73721800 0.26278200 0.10492700 1.0
O O32 1 0.26278200 0.73721800 0.10492700 1.0
O O33 1 0.76278200 0.23721800 0.39507300 1.0
O O34 1 0.23721800 0.76278200 0.39507300 1.0
O O35 1 0.50000000 0.50000000 0.26104900 1.0
O O36 1 0.00000000 0.00000000 0.23895100 1.0
O O37 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.852310665565264,
1.3277927400558927,
2.481766772045038
],
[
0.8579213143496078,
3.983378220167678,
2.4817667725718833
],
[
-0.3196366806291101,
2.6555854801117853,
-0.9246345585823471
],
[
2.6747526705865456,
1.6339048952935038e-17,
-0.9246345591091919
],
[
1.7654420483918927,
1.990679987601396,
5.107013131719668
],
[
4.140854427950782,
4.669151303380786,
3.316456747371903
],
[
2.944789931522979,
3.3204909726221743,
-0.14347958710274647
],
[
0.5693775519640897,
0.6420196568427855,
1.647076797245018
],
[
0.440239372767557,
3.3582055976107212,
5.383108772662336
],
[
3.2815315852342586,
0.8383948919260924,
5.383108772162429
],
[
1.4287003946806127,
4.472776068297479,
-0.4195752275455049
],
[
4.269992607147314,
1.9529653626128487,
-0.4195752280454135
],
[
2.9782372888123545,
3.358205597610722,
4.505748929291278
],
[
0.743533669189462,
0.8383948919260913,
6.260468615533484
],
[
1.7319946911025177,
1.9529653626128487,
0.45778461532564374
],
[
3.966698310725409,
4.472776068297478,
-1.2969350709165626
],
[
1.1255146418326385,
1.2691096121163823,
3.255852017922538
],
[
3.5847173380822337,
4.042061348107188,
1.7076815266943832
],
[
0,
0,
0
]
] |
[
[
5.349505341173092,
0,
-1.849269118218384
],
[
-0.6392733612582202,
5.311170960223571,
-1.8492691171646942
],
[
0,
0,
8.66207178
]
] |
[
56,
56,
59,
59,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.303758
| 0
| 0.030021
| 139
| 139
|
[
"Ba",
"Co",
"O",
"Pr"
] |
mp-549711
|
mp-549711
|
CaFeClO2
|
# generated using pymatgen
data_CaFeClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45022270
_cell_length_b 5.45022270
_cell_length_c 8.83219163
_cell_angle_alpha 76.73761116
_cell_angle_beta 76.73761116
_cell_angle_gamma 41.69386874
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFeClO2
_chemical_formula_sum 'Ca2 Fe2 Cl2 O4'
_cell_volume 169.16887673
_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 0.39241300 0.39241300 0.79200100 1
Ca Ca1 1 0.60758700 0.60758700 0.20799900 1
Fe Fe2 1 0.86075200 0.86075200 0.50197200 1
Fe Fe3 1 0.13924800 0.13924800 0.49802800 1
Cl Cl4 1 0.66540500 0.66540500 0.87699700 1
Cl Cl5 1 0.33459500 0.33459500 0.12300300 1
O O6 1 0.31473100 0.31473100 0.55769400 1
O O7 1 0.97580900 0.97580900 0.66178800 1
O O8 1 0.02419100 0.02419100 0.33821200 1
O O9 1 0.68526900 0.68526900 0.44230600 1
|
# generated using pymatgen
data_CaFeClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18684200
_cell_length_b 3.87917000
_cell_length_c 8.83219163
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.21028630
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFeClO2
_chemical_formula_sum 'Ca4 Fe4 Cl4 O8'
_cell_volume 338.33775365
_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 0.89241300 0.50000000 0.20799900 1.0
Ca Ca1 1 0.60758700 0.00000000 0.79200100 1.0
Ca Ca2 1 0.39241300 0.00000000 0.20799900 1.0
Ca Ca3 1 0.10758700 0.50000000 0.79200100 1.0
Fe Fe4 1 0.86075200 0.00000000 0.49802800 1.0
Fe Fe5 1 0.63924800 0.50000000 0.50197200 1.0
Fe Fe6 1 0.36075200 0.50000000 0.49802800 1.0
Fe Fe7 1 0.13924800 0.00000000 0.50197200 1.0
Cl Cl8 1 0.66540500 0.00000000 0.12300300 1.0
Cl Cl9 1 0.83459500 0.50000000 0.87699700 1.0
Cl Cl10 1 0.16540500 0.50000000 0.12300300 1.0
Cl Cl11 1 0.33459500 0.00000000 0.87699700 1.0
O O12 1 0.81473100 0.50000000 0.44230600 1.0
O O13 1 0.97580900 0.00000000 0.33821200 1.0
O O14 1 0.52419100 0.50000000 0.66178800 1.0
O O15 1 0.68526900 0.00000000 0.55769400 1.0
O O16 1 0.31473100 0.00000000 0.44230600 1.0
O O17 1 0.47580900 0.50000000 0.33821200 1.0
O O18 1 0.02419100 0.00000000 0.66178800 1.0
O O19 1 0.18526900 0.50000000 0.55769400 1.0
|
[
[
1.939585000856107,
1.0624364529979755,
6.726063889693261
],
[
-1.4099624685284593e-16,
3.875132458664102,
0.8557874879604103
],
[
-5.419221462865868e-16,
1.3750931916222409,
4.085298137976917
],
[
1.9395850008561073,
3.5624757200398345,
3.4965532396767562
],
[
-2.5548229537914375e-16,
3.304171739995146,
6.909090369467473
],
[
1.9395850008561075,
1.6333971716669318,
0.6727610081862013
],
[
1.939585000856107,
1.829556909389442,
4.462361702477317
],
[
-7.564920123036634e-18,
0.2388894590840353,
5.784544472345419
],
[
1.9395850008561075,
4.698679452578041,
1.7973069053082527
],
[
1.8272301939317495e-16,
3.1080120022726336,
3.119489675176356
]
] |
[
[
3.879170001712215,
0,
2.3753065629726486e-16
],
[
-1.9395850008561077,
4.937568911662076,
-1.250340252346328
],
[
0,
0,
8.83219163
]
] |
[
20,
20,
26,
26,
17,
17,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.374021
| 0.634
| 0
| 12
| 12
|
[
"Ca",
"Cl",
"Fe",
"O"
] |
mp-977544
|
mp-977544
|
Hf2ReNi
|
# generated using pymatgen
data_Hf2ReNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57955727
_cell_length_b 4.57955727
_cell_length_c 4.57955727
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ReNi
_chemical_formula_sum 'Hf2 Re1 Ni1'
_cell_volume 67.91340188
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.75000000 0.75000000 1
Hf Hf1 1 0.25000000 0.25000000 0.25000000 1
Re Re2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf2ReNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47647200
_cell_length_b 6.47647200
_cell_length_c 6.47647200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ReNi
_chemical_formula_sum 'Hf8 Re4 Ni4'
_cell_volume 271.65360764
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.75000000 1.0
Re Re8 1 0.00000000 0.50000000 0.00000000 1.0
Re Re9 1 0.00000000 0.00000000 0.50000000 1.0
Re Re10 1 0.50000000 0.50000000 0.50000000 1.0
Re Re11 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.3220043113019038,
0.9347982132794281,
2.2897786350000007
],
[
3.9660129339057115,
2.804394639838283,
6.869335905000001
],
[
2.6440086226038084,
1.8695964265588554,
4.5795572700000005
],
[
0,
0,
0
]
] |
[
[
3.966012933905711,
0,
2.2897786350000002
],
[
1.3220043113019038,
3.7391928531177108,
2.2897786350000002
],
[
0,
0,
4.57955727
]
] |
[
72,
72,
75,
28
] |
[
1,
1,
1
] | -0.431262
| 0
| 0.025228
| 225
| 225
|
[
"Hf",
"Ni",
"Re"
] |
mp-571195
|
mp-571195
|
ZnTe
|
# generated using pymatgen
data_ZnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37263389
_cell_length_b 4.37263389
_cell_length_c 10.70496200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnTe
_chemical_formula_sum 'Zn3 Te3'
_cell_volume 177.25643156
_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
Zn Zn0 1 0.66058800 0.63936300 0.69316500 1
Zn Zn1 1 0.97877500 0.33941200 0.35983200 1
Zn Zn2 1 0.36063700 0.02122500 0.02649900 1
Te Te3 1 0.64704300 0.67073300 0.44350200 1
Te Te4 1 0.32926700 0.97630900 0.77683500 1
Te Te5 1 0.02369100 0.35295700 0.11016800 1
|
# generated using pymatgen
data_ZnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37263389
_cell_length_b 4.37263389
_cell_length_c 10.70496200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnTe
_chemical_formula_sum 'Zn3 Te3'
_cell_volume 177.25642851
_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
Zn Zn0 1 0.66058800 0.63936300 0.69316500 1.0
Zn Zn1 1 0.97877500 0.33941200 0.35983167 1.0
Zn Zn2 1 0.36063700 0.02122500 0.02649833 1.0
Te Te3 1 0.64704300 0.67073300 0.44350200 1.0
Te Te4 1 0.32926700 0.97631000 0.77683533 1.0
Te Te5 1 0.02369000 0.35295700 0.11016867 1.0
|
[
[
-0.6557879702257545,
3.7064369142222304,
3.2846570152700005
],
[
-0.695657647023088,
1.365664518846888,
6.852974113616001
],
[
1.3514456172488414,
2.501522564728599,
10.421291211962
],
[
1.4915579284592984,
0.08970957625391394,
5.957289943076
],
[
1.5182309958494873,
2.450226409391515,
2.3889728447300005
],
[
3.5491620732783655,
1.2468684396294316,
9.525617746384
]
] |
[
[
4.372633998391433,
0,
1.2386664001532338e-15
],
[
-2.1863169991957165,
3.786811998898859,
2.67746604861587e-16
],
[
0,
0,
10.704962
]
] |
[
30,
30,
30,
52,
52,
52
] |
[
1,
1,
1
] | -0.680476
| 1.0679
| 0.003681
| 144
| 144
|
[
"Zn",
"Te"
] |
mvc-14034
|
mvc-14034
|
MgCrF5
|
# generated using pymatgen
data_MgCrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28548843
_cell_length_b 5.28548843
_cell_length_c 7.39606253
_cell_angle_alpha 69.43866262
_cell_angle_beta 69.43866262
_cell_angle_gamma 72.50827223
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrF5
_chemical_formula_sum 'Mg2 Cr2 F10'
_cell_volume 177.39334761
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.52382500 0.47617500 0.75000000 1
Mg Mg1 1 0.47617500 0.52382500 0.25000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.11119600 0.88880400 0.25000000 1
F F5 1 0.88880400 0.11119600 0.75000000 1
F F6 1 0.22006700 0.27762000 0.37025100 1
F F7 1 0.72238000 0.77993300 0.12974900 1
F F8 1 0.70842800 0.31543200 0.04556800 1
F F9 1 0.68456800 0.29157200 0.45443200 1
F F10 1 0.29157200 0.68456800 0.95443200 1
F F11 1 0.31543200 0.70842800 0.54556800 1
F F12 1 0.27762000 0.22006700 0.87025100 1
F F13 1 0.77993300 0.72238000 0.62974900 1
|
# generated using pymatgen
data_MgCrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52445600
_cell_length_b 6.25133600
_cell_length_c 7.39606253
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.81884171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCrF5
_chemical_formula_sum 'Mg4 Cr4 F20'
_cell_volume 354.78669507
_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
Mg Mg0 1 0.00000000 0.47617500 0.25000000 1.0
Mg Mg1 1 0.00000000 0.52382500 0.75000000 1.0
Mg Mg2 1 0.50000000 0.97617500 0.25000000 1.0
Mg Mg3 1 0.50000000 0.02382500 0.75000000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.00000000 0.88880400 0.75000000 1.0
F F9 1 0.00000000 0.11119600 0.25000000 1.0
F F10 1 0.74884350 0.52877650 0.62974900 1.0
F F11 1 0.25115650 0.52877650 0.87025100 1.0
F F12 1 0.01193000 0.30350200 0.95443200 1.0
F F13 1 0.98807000 0.30350200 0.54556800 1.0
F F14 1 0.98807000 0.69649800 0.04556800 1.0
F F15 1 0.01193000 0.69649800 0.45443200 1.0
F F16 1 0.74884350 0.47122350 0.12974900 1.0
F F17 1 0.25115650 0.47122350 0.37025100 1.0
F F18 1 0.50000000 0.38880400 0.75000000 1.0
F F19 1 0.50000000 0.61119600 0.25000000 1.0
F F20 1 0.24884350 0.02877650 0.62974900 1.0
F F21 1 0.75115650 0.02877650 0.87025100 1.0
F F22 1 0.51193000 0.80350200 0.95443200 1.0
F F23 1 0.48807000 0.80350200 0.54556800 1.0
F F24 1 0.48807000 0.19649800 0.04556800 1.0
F F25 1 0.51193000 0.19649800 0.45443200 1.0
F F26 1 0.24884350 0.97122350 0.12974900 1.0
F F27 1 0.75115650 0.97122350 0.37025100 1.0
|
[
[
3.068673947520639,
2.3078347417385596,
3.705331626103762
],
[
2.8805344608784167,
2.538775730752772,
7.403362891103762
],
[
0,
0,
0
],
[
0,
0,
3.698031265
],
[
1.4394649604546754,
4.307686774392185,
7.403362891103762
],
[
4.5097434479443805,
0.538923698099147,
3.7053316261037628
],
[
4.355166504179117,
3.7800314456415816,
7.4464306315038185
],
[
1.366801780930962,
1.3455159993730434,
7.360295150703705
],
[
3.6794755381543407,
1.4131359086852433,
8.871063046629336
],
[
3.8214236507787427,
1.5287760345588859,
5.935662735578188
],
[
2.2697328702447153,
3.4334745638060893,
2.237631470578189
],
[
2.1277847576203133,
3.3178344379324463,
5.173031781629336
],
[
4.582406627468094,
3.5010944731182883,
3.7483993665038184
],
[
1.5940419042199383,
1.0665790268497493,
3.662263885703705
]
] |
[
[
4.948785596038157,
0,
1.8563159936037625
],
[
1.0004228123608994,
4.8466104724913315,
1.8563159936037616
],
[
0,
0,
7.39606253
]
] |
[
12,
12,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.338817
| 3.1817
| 0.040527
| 15
| 15
|
[
"Cr",
"F",
"Mg"
] |
mp-755073
|
mp-755073
|
CrO
|
# generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24625593
_cell_length_b 5.44084276
_cell_length_c 4.34398803
_cell_angle_alpha 89.99998651
_cell_angle_beta 89.99999734
_cell_angle_gamma 90.37628150
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO
_chemical_formula_sum 'Cr4 O4'
_cell_volume 100.35790714
_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
Cr Cr0 1 0.40003100 0.90000000 0.50000500 1
Cr Cr1 1 0.40003400 0.39999900 0.99999200 1
Cr Cr2 1 0.90003400 0.90000000 0.00000800 1
Cr Cr3 1 0.90003100 0.39999700 0.49999400 1
O O4 1 0.65001700 0.15000100 0.24784300 1
O O5 1 0.15002000 0.15000100 0.74784200 1
O O6 1 0.65001700 0.65000100 0.25215800 1
O O7 1 0.15002000 0.65000100 0.75215900 1
|
# generated using pymatgen
data_CrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03730643
_cell_length_b 3.03730643
_cell_length_c 5.44084276
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrO
_chemical_formula_sum 'Cr2 O2'
_cell_volume 50.19302780
_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
Cr Cr0 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
O O2 1 0.00000000 0.00000000 0.75000000 1.0
O O3 1 0.00000000 0.00000000 0.25000000 1.0
|
[
[
1.6985974791361163,
2.1720157349400875,
0.55523921030955
],
[
1.698610321823621,
4.3439532780956345,
3.275665603440017
],
[
3.821692293236172,
0.000034751904239999,
0.56918303187525
],
[
3.8216796589373105,
2.1719679510717573,
3.289620139373542
],
[
2.760079070187709,
1.0766270253192591,
4.642837320222381
],
[
0.6370097330742273,
3.2486166963311667,
4.6288936659733535
],
[
2.76007907108693,
1.0953713336687085,
1.9224159358091284
],
[
0.6370097339738655,
3.267369692656676,
1.9084722815580557
]
] |
[
[
4.246164359606976,
0,
0.027886453048920557
],
[
2.0839427164436352e-7,
4.343988029999875,
-0.0000010227698975617547
],
[
0,
0,
5.440842760000001
]
] |
[
24,
24,
24,
24,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.967089
| 0
| 0.005067
| 131
| 131
|
[
"Cr",
"O"
] |
mp-1176549
|
mp-1176549
|
LiV3O6
|
# generated using pymatgen
data_LiV3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97170536
_cell_length_b 8.90626152
_cell_length_c 5.49967960
_cell_angle_alpha 106.91329863
_cell_angle_beta 116.13582824
_cell_angle_gamma 90.20003731
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV3O6
_chemical_formula_sum 'Li2 V6 O12'
_cell_volume 206.69485136
_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 0.43088400 0.14347900 0.84959200 1
Li Li1 1 0.93097400 0.64350300 0.84964800 1
V V2 1 0.70591600 0.90676900 0.40301700 1
V V3 1 0.99778300 0.00220600 0.00261300 1
V V4 1 0.24509800 0.74213100 0.49369700 1
V V5 1 0.20580100 0.40676100 0.40296900 1
V V6 1 0.49777500 0.50212200 0.00254200 1
V V7 1 0.74508500 0.24211000 0.49368600 1
O O8 1 0.44138200 0.36125500 0.22253000 1
O O9 1 0.94142300 0.86124700 0.22258300 1
O O10 1 0.44829500 0.04232200 0.22225100 1
O O11 1 0.94831800 0.54233800 0.22219100 1
O O12 1 0.91303900 0.20322000 0.22112900 1
O O13 1 0.41317500 0.70320300 0.22127300 1
O O14 1 0.53187200 0.30786100 0.69636500 1
O O15 1 0.03195400 0.80790400 0.69645400 1
O O16 1 0.05936100 0.43383300 0.69312400 1
O O17 1 0.55941500 0.93385600 0.69322400 1
O O18 1 0.97742100 0.10735100 0.69712300 1
O O19 1 0.47743200 0.60732900 0.69719600 1
|
# generated using pymatgen
data_LiV3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97170536
_cell_length_b 5.09240031
_cell_length_c 5.49967960
_cell_angle_alpha 62.00246742
_cell_angle_beta 63.86417176
_cell_angle_gamma 60.98120642
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV3O6
_chemical_formula_sum 'Li1 V3 O6'
_cell_volume 103.34742568
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71256200 0.71301800 0.84962000 1.0
V V1 1 0.20090650 0.18647000 0.40299300 1.0
V V2 1 0.00438500 0.99567200 0.00257750 1.0
V V3 1 0.49702900 0.51575900 0.49369150 1.0
O O4 1 0.91984850 0.27749800 0.22255650 1.0
O O5 1 0.59402350 0.91534000 0.22222100 1.0
O O6 1 0.29010450 0.59357700 0.22120100 1.0
O O7 1 0.77596950 0.38423500 0.69640950 1.0
O O8 1 0.37445650 0.13231100 0.69317400 1.0
O O9 1 0.12991350 0.78532000 0.69715950 1.0
|
[
[
2.464237127932,
0.7021055654920291,
7.3778701283773875
],
[
-0.02191187256638424,
0.7018441571117063,
2.9332956436597173
],
[
0.012488070834554749,
2.786720698394552,
-0.12993194503674693
],
[
-2.4108461029502424,
4.655809289727927,
7.290766343906455
],
[
2.5237158038319394,
2.363425842543685,
1.4734655020564444
],
[
2.498780788915246,
2.7869447627205424,
4.314512405475453
],
[
0.07485879699485909,
4.656140718210121,
2.8295911077951734
],
[
0.03791619557841189,
2.363477190618391,
5.935444331914081
],
[
0.8894042401576397,
3.6292352401673282,
4.435189251344988
],
[
-1.5965084329025208,
3.62898783580738,
-0.009105883503472
],
[
0.8543575789816965,
3.6305376140621495,
7.275363553394231
],
[
-1.6317399920221256,
3.6308176944696378,
2.8306735569313033
],
[
-1.4589230300505365,
3.6357751176821838,
5.848635598139486
],
[
1.0265880145299757,
3.635102924704211,
1.387210139924132
],
[
1.590089778792596,
1.4173702421292225,
5.670432262513319
],
[
4.07573574209879,
1.4169547895247814,
1.2083834918254013
],
[
3.9313910936983922,
1.43249925214039,
4.535105400568361
],
[
1.445527914884164,
1.4320324514612428,
0.09060959680525801
],
[
-0.623194486606961,
1.4138318929812856,
7.465173270773865
],
[
1.862765614216804,
1.4134911284855074,
3.003676574841982
]
] |
[
[
4.971675059367589,
0,
-0.017357727817980707
],
[
-2.4282132277208954,
4.668006791474048,
-1.5999902556358276
],
[
0,
0,
8.90626152
]
] |
[
3,
3,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.483645
| 1.4505
| 0.025059
| 1
| 1
|
[
"Li",
"O",
"V"
] |
mp-1189512
|
mp-1189512
|
Eu3Rh
|
# generated using pymatgen
data_Eu3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58412400
_cell_length_b 7.70702000
_cell_length_c 9.93796500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3Rh
_chemical_formula_sum 'Eu12 Rh4'
_cell_volume 504.29185099
_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 0.33605000 0.67067200 0.06912900 1
Eu Eu1 1 0.16395000 0.17067200 0.43087100 1
Eu Eu2 1 0.66395000 0.32932800 0.56912900 1
Eu Eu3 1 0.83605000 0.82932800 0.93087100 1
Eu Eu4 1 0.66395000 0.32932800 0.93087100 1
Eu Eu5 1 0.83605000 0.82932800 0.56912900 1
Eu Eu6 1 0.33605000 0.67067200 0.43087100 1
Eu Eu7 1 0.16395000 0.17067200 0.06912900 1
Eu Eu8 1 0.85773000 0.54155800 0.25000000 1
Eu Eu9 1 0.64227000 0.04155800 0.25000000 1
Eu Eu10 1 0.14227000 0.45844200 0.75000000 1
Eu Eu11 1 0.35773000 0.95844200 0.75000000 1
Rh Rh12 1 0.05277000 0.88176900 0.25000000 1
Rh Rh13 1 0.44723000 0.38176900 0.25000000 1
Rh Rh14 1 0.94723000 0.11823100 0.75000000 1
Rh Rh15 1 0.55277000 0.61823100 0.75000000 1
|
# generated using pymatgen
data_Eu3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58412400
_cell_length_b 7.70702000
_cell_length_c 9.93796500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu3Rh
_chemical_formula_sum 'Eu12 Rh4'
_cell_volume 504.29185099
_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 0.33605000 0.67067200 0.06912900 1.0
Eu Eu1 1 0.16395000 0.17067200 0.43087100 1.0
Eu Eu2 1 0.66395000 0.32932800 0.56912900 1.0
Eu Eu3 1 0.83605000 0.82932800 0.93087100 1.0
Eu Eu4 1 0.66395000 0.32932800 0.93087100 1.0
Eu Eu5 1 0.83605000 0.82932800 0.56912900 1.0
Eu Eu6 1 0.33605000 0.67067200 0.43087100 1.0
Eu Eu7 1 0.16395000 0.17067200 0.06912900 1.0
Eu Eu8 1 0.85773000 0.54155800 0.25000000 1.0
Eu Eu9 1 0.64227000 0.04155800 0.25000000 1.0
Eu Eu10 1 0.14227000 0.45844200 0.75000000 1.0
Eu Eu11 1 0.35773000 0.95844200 0.75000000 1.0
Rh Rh12 1 0.05277000 0.88176900 0.25000000 1.0
Rh Rh13 1 0.44723000 0.38176900 0.25000000 1.0
Rh Rh14 1 0.94723000 0.11823100 0.75000000 1.0
Rh Rh15 1 0.55277000 0.61823100 0.75000000 1.0
|
[
[
2.2125948702,
5.16888251744,
0.6870015824850004
],
[
1.0794671298,
1.31537251744,
4.281980917515
],
[
4.371529129800001,
2.5381374825600003,
5.655984082485
],
[
5.5046568702,
6.39164748256,
9.250963417515
],
[
4.371529129800001,
2.5381374825600003,
9.250963417515
],
[
5.5046568702,
6.39164748256,
5.655984082485001
],
[
2.2125948702,
5.16888251744,
4.281980917515001
],
[
1.0794671298,
1.31537251744,
0.6870015824850001
],
[
5.64740067852,
4.17379833716,
2.4844912500000005
],
[
4.22878532148,
0.32028833716,
2.4844912500000005
],
[
0.9367233214799998,
3.53322166284,
7.453473750000001
],
[
2.3553386785199995,
7.38673166284,
7.453473750000001
],
[
0.3474442234799996,
6.79581131838,
2.4844912500000005
],
[
2.9446177765200003,
2.94230131838,
2.4844912500000005
],
[
6.23667977652,
0.91120868162,
7.453473750000001
],
[
3.6395062234799993,
4.76471868162,
7.453473750000001
]
] |
[
[
6.584124,
0,
4.031613190894634e-16
],
[
-4.719188686982317e-16,
7.70702,
4.719188686982317e-16
],
[
0,
0,
9.937965
]
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.312002
| 0
| 0
| 62
| 62
|
[
"Eu",
"Rh"
] |
mp-641367
|
mp-641367
|
Cr3AuO8
|
# generated using pymatgen
data_Cr3AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21919767
_cell_length_b 5.21905342
_cell_length_c 8.35470878
_cell_angle_alpha 80.48991815
_cell_angle_beta 80.49473674
_cell_angle_gamma 63.86684873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3AuO8
_chemical_formula_sum 'Cr3 Au1 O8'
_cell_volume 200.40440602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.67948400 0.67952400 0.30439900 1
Cr Cr1 1 0.32049000 0.32047600 0.69561000 1
Cr Cr2 1 0.99998300 0.99999200 0.49997700 1
Au Au3 1 0.00007800 0.00003600 0.00001500 1
O O4 1 0.31902800 0.81631300 0.33018800 1
O O5 1 0.68091200 0.18372600 0.66976200 1
O O6 1 0.79357200 0.79358000 0.43892900 1
O O7 1 0.18374900 0.68087300 0.66975100 1
O O8 1 0.20634600 0.20632200 0.56111100 1
O O9 1 0.21962200 0.21956800 0.88683300 1
O O10 1 0.81624900 0.31907500 0.33019000 1
O O11 1 0.78048800 0.78051400 0.11323600 1
|
# generated using pymatgen
data_Cr3AuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85856031
_cell_length_b 5.52114074
_cell_length_c 8.35470878
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.22340918
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3AuO8
_chemical_formula_sum 'Cr6 Au2 O16'
_cell_volume 400.80881366
_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
Cr Cr0 1 0.82055300 0.50000000 0.80438400 1.0
Cr Cr1 1 0.17944700 0.50000000 0.19561600 1.0
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr3 1 0.32055300 0.00000000 0.80438400 1.0
Cr Cr4 1 0.67944700 0.00000000 0.19561600 1.0
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.93238650 0.74858550 0.83017300 1.0
O O9 1 0.06761350 0.25141450 0.16982700 1.0
O O10 1 0.70648100 0.50000000 0.93891400 1.0
O O11 1 0.06761350 0.74858550 0.16982700 1.0
O O12 1 0.29351900 0.50000000 0.06108600 1.0
O O13 1 0.28046200 0.50000000 0.38681800 1.0
O O14 1 0.93238650 0.25141450 0.83017300 1.0
O O15 1 0.71953800 0.50000000 0.61318200 1.0
O O16 1 0.43238650 0.24858550 0.83017300 1.0
O O17 1 0.56761350 0.75141450 0.16982700 1.0
O O18 1 0.20648100 0.00000000 0.93891400 1.0
O O19 1 0.56761350 0.24858550 0.16982700 1.0
O O20 1 0.79351900 0.00000000 0.06108600 1.0
O O21 1 0.78046200 0.00000000 0.38681800 1.0
O O22 1 0.43238650 0.75141450 0.83017300 1.0
O O23 1 0.21953800 0.00000000 0.61318200 1.0
|
[
[
2.3503989006777233,
1.4936334235836168,
6.364138797536188
],
[
4.983472152937506,
3.1665777922453273,
3.7147041582884475
],
[
0.00007834891117158159,
0.00007922153091001435,
4.177568098798098
],
[
7.333458355078056,
4.659726566463381,
10.078672148393311
],
[
2.434434320597062,
3.1733908439035257,
6.3413993702749325
],
[
4.899310327933046,
1.4869788149872365,
3.73793218796915
],
[
1.5138634200866976,
0.9619730695613279,
5.043498377110515
],
[
3.4273740918432822,
3.8038031662492693,
3.73783451043129
],
[
5.8206345147987975,
3.6984991113106105,
5.035218353728328
],
[
5.723425217182105,
3.63663175576051,
2.29104146336076
],
[
3.9067121469758894,
0.856296207418392,
6.341600719752598
],
[
1.6097263932831318,
1.0229456878211611,
7.787112284603513
]
] |
[
[
5.147325590254604,
0,
0.8622980161891848
],
[
2.186488614656645,
4.660090053487553,
0.8618889429019554
],
[
0,
0,
8.35470878
]
] |
[
24,
24,
24,
79,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.571547
| 1.2031
| 0.068615
| 12
| 12
|
[
"Au",
"Cr",
"O"
] |
mp-1228477
|
mp-1228477
|
Ba2PrGaS5
|
# generated using pymatgen
data_Ba2PrGaS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24296263
_cell_length_b 8.24296263
_cell_length_c 8.94962035
_cell_angle_alpha 63.22406245
_cell_angle_beta 63.22406245
_cell_angle_gamma 91.24644107
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrGaS5
_chemical_formula_sum 'Ba4 Pr2 Ga2 S10'
_cell_volume 465.02037261
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.50000000 1
Ba Ba1 1 0.75000000 0.75000000 0.50000000 1
Ba Ba2 1 0.84147700 0.65852300 0.00000000 1
Ba Ba3 1 0.15852300 0.34147700 0.00000000 1
Pr Pr4 1 0.66645000 0.16645000 0.00000000 1
Pr Pr5 1 0.33355000 0.83355000 0.00000000 1
Ga Ga6 1 0.75222900 0.25222900 0.49554100 1
Ga Ga7 1 0.24777100 0.74777100 0.50445900 1
S S8 1 0.50000000 0.50000000 0.00000000 1
S S9 1 0.00000000 0.00000000 0.00000000 1
S S10 1 0.22159600 0.00069500 0.27770900 1
S S11 1 0.50069500 0.72159600 0.27770900 1
S S12 1 0.01073700 0.51073700 0.29255000 1
S S13 1 0.69671300 0.19671300 0.29255000 1
S S14 1 0.77840400 0.99930500 0.72229100 1
S S15 1 0.49930500 0.27840400 0.72229100 1
S S16 1 0.98926300 0.48926300 0.70745000 1
S S17 1 0.30328700 0.80328700 0.70745000 1
|
# generated using pymatgen
data_Ba2PrGaS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.52982296
_cell_length_b 11.78341691
_cell_length_c 13.69109200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrGaS5
_chemical_formula_sum 'Ba16 Pr8 Ga8 S40'
_cell_volume 1860.08149201
_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
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.15852300 0.00000000 1.0
Ba Ba3 1 0.00000000 0.34147700 0.00000000 1.0
Ba Ba4 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba5 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba6 1 0.50000000 0.65852300 0.50000000 1.0
Ba Ba7 1 0.00000000 0.84147700 0.50000000 1.0
Ba Ba8 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba9 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba10 1 0.00000000 0.15852300 0.50000000 1.0
Ba Ba11 1 0.50000000 0.34147700 0.50000000 1.0
Ba Ba12 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba13 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba14 1 0.00000000 0.65852300 0.00000000 1.0
Ba Ba15 1 0.50000000 0.84147700 0.00000000 1.0
Pr Pr16 1 0.16645000 0.00000000 0.00000000 1.0
Pr Pr17 1 0.33355000 0.50000000 0.00000000 1.0
Pr Pr18 1 0.16645000 0.50000000 0.50000000 1.0
Pr Pr19 1 0.33355000 0.00000000 0.50000000 1.0
Pr Pr20 1 0.66645000 0.00000000 0.50000000 1.0
Pr Pr21 1 0.83355000 0.50000000 0.50000000 1.0
Pr Pr22 1 0.66645000 0.50000000 0.00000000 1.0
Pr Pr23 1 0.83355000 0.00000000 0.00000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.24777050 1.0
Ga Ga25 1 0.50000000 0.50000000 0.25222950 1.0
Ga Ga26 1 0.50000000 0.50000000 0.74777050 1.0
Ga Ga27 1 0.50000000 0.00000000 0.75222950 1.0
Ga Ga28 1 0.00000000 0.00000000 0.74777050 1.0
Ga Ga29 1 0.00000000 0.50000000 0.75222950 1.0
Ga Ga30 1 0.00000000 0.50000000 0.24777050 1.0
Ga Ga31 1 0.00000000 0.00000000 0.25222950 1.0
S S32 1 0.25000000 0.25000000 0.00000000 1.0
S S33 1 0.75000000 0.25000000 0.00000000 1.0
S S34 1 0.00000000 0.13954950 0.13885450 1.0
S S35 1 0.50000000 0.36045050 0.13885450 1.0
S S36 1 0.15701200 0.50000000 0.14627500 1.0
S S37 1 0.34298800 0.00000000 0.14627500 1.0
S S38 1 0.00000000 0.36045050 0.36114550 1.0
S S39 1 0.50000000 0.13954950 0.36114550 1.0
S S40 1 0.84298800 0.00000000 0.35372500 1.0
S S41 1 0.65701200 0.50000000 0.35372500 1.0
S S42 1 0.25000000 0.75000000 0.50000000 1.0
S S43 1 0.75000000 0.75000000 0.50000000 1.0
S S44 1 0.00000000 0.63954950 0.63885450 1.0
S S45 1 0.50000000 0.86045050 0.63885450 1.0
S S46 1 0.15701200 0.00000000 0.64627500 1.0
S S47 1 0.34298800 0.50000000 0.64627500 1.0
S S48 1 0.00000000 0.86045050 0.86114550 1.0
S S49 1 0.50000000 0.63954950 0.86114550 1.0
S S50 1 0.84298800 0.50000000 0.85372500 1.0
S S51 1 0.65701200 0.00000000 0.85372500 1.0
S S52 1 0.75000000 0.25000000 0.50000000 1.0
S S53 1 0.25000000 0.25000000 0.50000000 1.0
S S54 1 0.50000000 0.13954950 0.63885450 1.0
S S55 1 0.00000000 0.36045050 0.63885450 1.0
S S56 1 0.65701200 0.50000000 0.64627500 1.0
S S57 1 0.84298800 0.00000000 0.64627500 1.0
S S58 1 0.50000000 0.36045050 0.86114550 1.0
S S59 1 0.00000000 0.13954950 0.86114550 1.0
S S60 1 0.34298800 0.00000000 0.85372500 1.0
S S61 1 0.15701200 0.50000000 0.85372500 1.0
S S62 1 0.75000000 0.75000000 0.00000000 1.0
S S63 1 0.25000000 0.75000000 0.00000000 1.0
S S64 1 0.50000000 0.63954950 0.13885450 1.0
S S65 1 0.00000000 0.86045050 0.13885450 1.0
S S66 1 0.65701200 0.00000000 0.14627500 1.0
S S67 1 0.84298800 0.50000000 0.14627500 1.0
S S68 1 0.50000000 0.86045050 0.36114550 1.0
S S69 1 0.00000000 0.63954950 0.36114550 1.0
S S70 1 0.34298800 0.50000000 0.35372500 1.0
S S71 1 0.15701200 0.00000000 0.35372500 1.0
|
[
[
3.963310603625192,
5.295454412965762,
-1.0954044972781967
],
[
1.3211035345417308,
1.7651514709885876,
2.6180719517622295
],
[
4.8262871805418435,
4.64957136851927,
3.379405679004247
],
[
0.45812695762507855,
2.41103451543508,
7.092882128044673
],
[
4.559146602625004,
1.1752378493842013,
5.856665818159115
],
[
0.725267535541919,
5.885368034570149,
4.615621988889805
],
[
0.2719704907699608,
5.279709261844545,
0.7379894750526499
],
[
5.012443647396962,
1.780896622109807,
0.7846779794313835
],
[
2.6422070690834616,
3.530302941977175,
5.236143903524461
],
[
0,
0,
0
],
[
3.0968371759026843,
1.9657009205164269,
-0.4026139372163389
],
[
3.655106328160436,
7.055698762865002,
-4.116090386256767
],
[
0.5653453104785733,
5.671692918704038,
-1.4910250539776035
],
[
6.265024183809083,
3.4544932166011573,
-2.872260046151089
],
[
2.1875769622642394,
5.094904963437925,
1.9252813917003717
],
[
1.6293078100064866,
0.004907121089349066,
5.638757840740799
],
[
4.719068827688348,
1.3889129652503116,
3.0136925084616366
],
[
-0.980610045642158,
3.606112667353193,
4.394927500635121
]
] |
[
[
7.359111738654239,
0,
-3.7134764490404266
],
[
-2.074697600487316,
7.06060588395435,
-3.7134764490404266
],
[
0,
0,
8.949620352564887
]
] |
[
56,
56,
56,
56,
59,
59,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.971206
| 1.817
| 0.037747
| 69
| 69
|
[
"Ba",
"Ga",
"Pr",
"S"
] |
mp-977440
|
mp-977440
|
LiTiPt2
|
# generated using pymatgen
data_LiTiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36052812
_cell_length_b 4.36052812
_cell_length_c 4.36052812
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiPt2
_chemical_formula_sum 'Li1 Ti1 Pt2'
_cell_volume 58.62762149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiTiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16671801
_cell_length_b 6.16671801
_cell_length_c 6.16671801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiPt2
_chemical_formula_sum 'Li4 Ti4 Pt8'
_cell_volume 234.51048669
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.517552083890932,
1.780178150509602,
4.360528119999999
],
[
0,
0,
0
],
[
3.776328125836398,
2.6702672257644027,
6.540792179999999
],
[
1.2587760419454659,
0.8900890752548005,
2.180264059999999
]
] |
[
[
3.776328125836399,
0,
2.1802640599999994
],
[
1.2587760419454652,
3.560356301019204,
2.18026406
],
[
0,
0,
4.360528119999999
]
] |
[
3,
22,
78,
78
] |
[
1,
1,
1
] | -0.825772
| 0
| 0
| 225
| 225
|
[
"Li",
"Ti",
"Pt"
] |
mp-1205895
|
mp-1205895
|
Ba2YPaO6
|
# generated using pymatgen
data_Ba2YPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27260283
_cell_length_b 6.27260283
_cell_length_c 6.27260283
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YPaO6
_chemical_formula_sum 'Ba2 Y1 Pa1 O6'
_cell_volume 174.51323615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Pa Pa3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75435700 0.75435700 0.24564300 1
O O5 1 0.24564300 0.24564300 0.75435700 1
O O6 1 0.75435700 0.24564300 0.75435700 1
O O7 1 0.24564300 0.75435700 0.24564300 1
O O8 1 0.24564300 0.75435700 0.75435700 1
O O9 1 0.75435700 0.24564300 0.24564300 1
|
# generated using pymatgen
data_Ba2YPaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87079999
_cell_length_b 8.87079999
_cell_length_c 8.87079999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YPaO6
_chemical_formula_sum 'Ba8 Y4 Pa4 O24'
_cell_volume 698.05294307
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
Pa Pa12 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa13 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa14 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.75435700 0.00000000 0.00000000 1.0
O O17 1 0.74564300 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25435700 1.0
O O19 1 0.00000000 0.50000000 0.74564300 1.0
O O20 1 0.00000000 0.75435700 0.00000000 1.0
O O21 1 0.00000000 0.24564300 0.00000000 1.0
O O22 1 0.75435700 0.50000000 0.50000000 1.0
O O23 1 0.74564300 0.00000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75435700 1.0
O O25 1 0.00000000 0.00000000 0.24564300 1.0
O O26 1 0.00000000 0.25435700 0.50000000 1.0
O O27 1 0.00000000 0.74564300 0.50000000 1.0
O O28 1 0.25435700 0.00000000 0.50000000 1.0
O O29 1 0.24564300 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75435700 1.0
O O31 1 0.50000000 0.50000000 0.24564300 1.0
O O32 1 0.50000000 0.75435700 0.50000000 1.0
O O33 1 0.50000000 0.24564300 0.50000000 1.0
O O34 1 0.25435700 0.50000000 0.00000000 1.0
O O35 1 0.24564300 0.00000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25435700 1.0
O O37 1 0.50000000 0.00000000 0.74564300 1.0
O O38 1 0.50000000 0.25435700 0.00000000 1.0
O O39 1 0.50000000 0.74564300 0.00000000 1.0
|
[
[
1.810744466210054,
1.280389691053144,
3.136301415000001
],
[
5.432233398630164,
3.841169073159434,
9.408904245000002
],
[
3.62148893242011,
2.560779382106289,
6.272602830000002
],
[
0,
0,
0
],
[
5.463791053187273,
3.8634837046951076,
6.272602830000002
],
[
1.7791868116529457,
1.2580750595174701,
6.272602830000001
],
[
4.542639992803691,
1.2580750595174701,
4.677122391969692
],
[
2.7003378720365285,
3.8634837046951085,
7.868083268030312
],
[
4.542639992803691,
1.2580750595174708,
7.868083268030312
],
[
2.700337872036527,
3.863483704695108,
4.677122391969691
]
] |
[
[
5.432233398630163,
0,
3.136301415000001
],
[
1.8107444662100545,
5.121558764212579,
3.136301415000001
],
[
0,
0,
6.27260283
]
] |
[
56,
56,
39,
91,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.735943
| 3.492
| 0
| 225
| 225
|
[
"Ba",
"O",
"Pa",
"Y"
] |
mp-22256
|
mp-22256
|
NdMnSi
|
# generated using pymatgen
data_NdMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97783000
_cell_length_b 3.97783000
_cell_length_c 7.52378700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMnSi
_chemical_formula_sum 'Nd2 Mn2 Si2'
_cell_volume 119.04987115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.32557300 1
Nd Nd1 1 0.50000000 0.00000000 0.67442700 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.81631300 1
Si Si5 1 0.50000000 0.00000000 0.18368700 1
|
# generated using pymatgen
data_NdMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97783000
_cell_length_b 3.97783000
_cell_length_c 7.52378700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMnSi
_chemical_formula_sum 'Nd2 Mn2 Si2'
_cell_volume 119.04987115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.32557300 1.0
Nd Nd1 1 0.50000000 0.00000000 0.67442700 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.81631300 1.0
Si Si5 1 0.50000000 0.00000000 0.18368700 1.0
|
[
[
-1.217859194263079e-16,
1.988915,
2.449541904951
],
[
1.988915,
0,
5.074245095049
],
[
0,
0,
0
],
[
1.9889149999999998,
1.988915,
2.435718388526158e-16
],
[
-1.217859194263079e-16,
1.988915,
6.141765137330999
],
[
1.988915,
0,
1.382021862669
]
] |
[
[
3.97783,
0,
2.435718388526158e-16
],
[
-2.435718388526158e-16,
3.97783,
2.435718388526158e-16
],
[
0,
0,
7.523787
]
] |
[
60,
60,
25,
25,
14,
14
] |
[
1,
1,
1
] | -0.479273
| 0
| 0.005225
| 129
| 129
|
[
"Mn",
"Nd",
"Si"
] |
mp-39440
|
mp-39440
|
Ca2MnIrO6
|
# generated using pymatgen
data_Ca2MnIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45367075
_cell_length_b 5.66596400
_cell_length_c 7.74829070
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.80086904
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnIrO6
_chemical_formula_sum 'Ca4 Mn2 Ir2 O12'
_cell_volume 239.42307779
_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 0.01455800 0.94017500 0.25011900 1
Ca Ca1 1 0.48544200 0.44017500 0.24988100 1
Ca Ca2 1 0.51455800 0.55982500 0.75011900 1
Ca Ca3 1 0.98544200 0.05982500 0.74988100 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1
Ir Ir6 1 0.00000000 0.50000000 0.50000000 1
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.10041000 0.46592900 0.74266900 1
O O9 1 0.20676300 0.19214300 0.05100000 1
O O10 1 0.18675300 0.20857500 0.44708900 1
O O11 1 0.31324700 0.70857500 0.05291100 1
O O12 1 0.29323700 0.69214300 0.44900000 1
O O13 1 0.39959000 0.96592900 0.75733100 1
O O14 1 0.60041000 0.03407100 0.24266900 1
O O15 1 0.70676300 0.30785700 0.55100000 1
O O16 1 0.68675300 0.29142500 0.94708900 1
O O17 1 0.79323700 0.80785700 0.94900000 1
O O18 1 0.81324700 0.79142500 0.55291100 1
O O19 1 0.89959000 0.53407100 0.25733100 1
|
# generated using pymatgen
data_Ca2MnIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45367075
_cell_length_b 5.66596400
_cell_length_c 9.45964106
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.00676203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MnIrO6
_chemical_formula_sum 'Ca4 Mn2 Ir2 O12'
_cell_volume 239.42307767
_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 0.73532300 0.55982500 0.24988100 1.0
Ca Ca1 1 0.26467700 0.05982500 0.25011900 1.0
Ca Ca2 1 0.73532300 0.94017500 0.74988100 1.0
Ca Ca3 1 0.26467700 0.44017500 0.75011900 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir6 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.15692100 0.03407100 0.75733100 1.0
O O9 1 0.74223700 0.30785700 0.44900000 1.0
O O10 1 0.36615800 0.29142500 0.05291100 1.0
O O11 1 0.63384200 0.79142500 0.44708900 1.0
O O12 1 0.25776300 0.80785700 0.05100000 1.0
O O13 1 0.84307900 0.53407100 0.74266900 1.0
O O14 1 0.15692100 0.46592900 0.25733100 1.0
O O15 1 0.74223700 0.19214300 0.94900000 1.0
O O16 1 0.36615800 0.20857500 0.55291100 1.0
O O17 1 0.25776300 0.69214300 0.55100000 1.0
O O18 1 0.63384200 0.70857500 0.94708900 1.0
O O19 1 0.84307900 0.96592900 0.24266900 1.0
|
[
[
0.07939405927419821,
5.3269977037,
1.9382706560344058
],
[
2.647424846969741,
2.4940157036999997,
1.9453517664036248
],
[
2.806212965518138,
3.1719482963,
5.821893078472436
],
[
5.374243753213681,
0.3389662963,
5.828974188841656
],
[
-1.7347011691710335e-16,
2.832982,
1.7347011691710335e-16
],
[
2.7268189062439396,
0,
3.8836224224380302
],
[
-1.7347011691710335e-16,
2.832982,
3.87414535
],
[
2.7268189062439396,
0,
0.009477072438030396
],
[
0.5475997727519079,
2.639936940556,
5.756318491565306
],
[
1.1276105150234315,
1.088675320852,
0.399081841557009
],
[
1.018483222395549,
1.1817784413,
3.4677152841903394
],
[
1.7083356838483905,
4.0147604413,
0.41590713824769165
],
[
1.5992083912205082,
3.9216573208519994,
3.484540580881022
],
[
2.1792191334920314,
5.472918940556,
5.875594630872725
],
[
3.2744186789958474,
0.19304505944399997,
1.8916502140033356
],
[
3.8544294212673713,
1.744306679148,
4.28270426399504
],
[
3.745302128639488,
1.6512035586999998,
7.351337706628369
],
[
4.326027297464448,
4.577288679148,
7.368163003319052
],
[
4.43515459009233,
4.4841855587,
4.2995295606857225
],
[
4.9060380397359715,
3.0260270594439995,
2.0109263533107558
]
] |
[
[
5.453637812487879,
0,
0.018954144876060793
],
[
-3.469402338342067e-16,
5.665964,
3.469402338342067e-16
],
[
0,
0,
7.7482907
]
] |
[
20,
20,
20,
20,
25,
25,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.298021
| 0
| 0.02071
| 14
| 14
|
[
"Ca",
"Ir",
"Mn",
"O"
] |
mp-973759
|
mp-973759
|
Lu2MgCd
|
# generated using pymatgen
data_Lu2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22598439
_cell_length_b 5.22598439
_cell_length_c 5.22598439
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgCd
_chemical_formula_sum 'Lu2 Mg1 Cd1'
_cell_volume 100.92280822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39065800
_cell_length_b 7.39065800
_cell_length_c 7.39065800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgCd
_chemical_formula_sum 'Lu8 Mg4 Cd4'
_cell_volume 403.69123306
_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 0.75000000 0.25000000 0.25000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.25000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5086117471736409,
1.0667495966041673,
2.6129921950000004
],
[
4.525835241520922,
3.200248789812501,
7.838976584999999
],
[
3.0172234943472818,
2.133499193208334,
5.225984389999999
],
[
0,
0,
0
]
] |
[
[
4.525835241520923,
0,
2.6129921950000004
],
[
1.50861174717364,
4.266998386416668,
2.612992195
],
[
0,
0,
5.225984389999999
]
] |
[
71,
71,
12,
48
] |
[
1,
1,
1
] | -0.166777
| 0
| 0.008411
| 225
| 225
|
[
"Cd",
"Lu",
"Mg"
] |
mp-1102408
|
mp-1102408
|
PrAs2
|
# generated using pymatgen
data_PrAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95092800
_cell_length_b 4.17248300
_cell_length_c 10.69988675
_cell_angle_alpha 73.23692212
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAs2
_chemical_formula_sum 'Pr4 As8'
_cell_volume 297.13776275
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.31365200 0.08896100 0.13973700 1
Pr Pr1 1 0.81365200 0.91103900 0.36026300 1
Pr Pr2 1 0.68634800 0.91103900 0.86026300 1
Pr Pr3 1 0.18634800 0.08896100 0.63973700 1
As As4 1 0.37725000 0.72782200 0.44972200 1
As As5 1 0.87725000 0.27217800 0.05027800 1
As As6 1 0.62275000 0.27217800 0.55027800 1
As As7 1 0.12275000 0.72782200 0.94972200 1
As As8 1 0.64582200 0.53901200 0.17126400 1
As As9 1 0.14582200 0.46098800 0.32873600 1
As As10 1 0.35417800 0.46098800 0.82873600 1
As As11 1 0.85417800 0.53901200 0.67126400 1
|
# generated using pymatgen
data_PrAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17248300
_cell_length_b 6.95092800
_cell_length_c 10.69988675
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.76307788
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAs2
_chemical_formula_sum 'Pr4 As8'
_cell_volume 297.13776262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.08896100 0.18634800 0.36026300 1.0
Pr Pr1 1 0.91103900 0.68634800 0.13973700 1.0
Pr Pr2 1 0.91103900 0.81365200 0.63973700 1.0
Pr Pr3 1 0.08896100 0.31365200 0.86026300 1.0
As As4 1 0.72782200 0.12275000 0.05027800 1.0
As As5 1 0.27217800 0.62275000 0.44972200 1.0
As As6 1 0.27217800 0.87725000 0.94972200 1.0
As As7 1 0.72782200 0.37725000 0.55027800 1.0
As As8 1 0.53901200 0.85417800 0.32873600 1.0
As As9 1 0.46098800 0.35417800 0.17126400 1.0
As As10 1 0.46098800 0.14582200 0.67126400 1.0
As As11 1 0.53901200 0.64582200 0.82873600 1.0
|
[
[
3.2002994268089404,
4.770755530944,
8.523604250944167
],
[
3.0235261826325117,
1.295291530943999,
6.270348629358588
],
[
0.9489176461520286,
2.1801724690559996,
1.3390310025910042
],
[
1.1256908903284564,
5.655636469056001,
3.592286624176582
],
[
3.412548476959186,
4.328690411999999,
5.307429149943123
],
[
2.8112771324822665,
0.8532264120000002,
9.486523730359632
],
[
0.7366685960017826,
2.622237588,
4.555206103592047
],
[
1.3379399404787027,
6.097701588,
0.376111523175538
],
[
1.2021277672465431,
2.4618657771840002,
8.410693560400263
],
[
0.8724807692339407,
5.937329777184,
6.823273031891354
],
[
2.9470893057144245,
4.489062222815999,
1.451941693134909
],
[
3.276736303727028,
1.013598222816,
3.039362221643817
]
] |
[
[
4.149217072960968,
0,
-0.4400137119888602
],
[
-4.256215863151857e-16,
6.950928,
4.256215863151857e-16
],
[
0,
0,
10.30264896552403
]
] |
[
59,
59,
59,
59,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.986267
| 0.0265
| 0.007835
| 14
| 14
|
[
"As",
"Pr"
] |
mp-1216378
|
mp-1216378
|
VCrSi4
|
# generated using pymatgen
data_VCrSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.68255400
_cell_length_b 4.48929400
_cell_length_c 4.49876156
_cell_angle_alpha 60.17525725
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrSi4
_chemical_formula_sum 'V3 Cr3 Si12'
_cell_volume 222.21462426
_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
V V0 1 0.24991600 0.00000000 0.50000000 1
V V1 1 0.58363500 0.50000000 0.50000000 1
V V2 1 0.08310200 0.50000000 0.50000000 1
Cr Cr3 1 0.91591900 0.50000000 0.00000000 1
Cr Cr4 1 0.41626300 0.50000000 0.00000000 1
Cr Cr5 1 0.75118900 0.00000000 0.50000000 1
Si Si6 1 0.91603000 0.83757100 0.32991400 1
Si Si7 1 0.41686000 0.83466200 0.32761600 1
Si Si8 1 0.75043500 0.32995900 0.83624100 1
Si Si9 1 0.25073300 0.32598500 0.83824200 1
Si Si10 1 0.58345700 0.83621200 0.83409100 1
Si Si11 1 0.08247300 0.83426100 0.83940400 1
Si Si12 1 0.91603000 0.16242900 0.67008600 1
Si Si13 1 0.41686000 0.16533800 0.67238400 1
Si Si14 1 0.75043500 0.67004100 0.16375900 1
Si Si15 1 0.25073300 0.67401500 0.16175800 1
Si Si16 1 0.58345700 0.16378800 0.16590900 1
Si Si17 1 0.08247300 0.16573900 0.16059600 1
|
# generated using pymatgen
data_VCrSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48929400
_cell_length_b 12.68255400
_cell_length_c 4.49876156
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.82474275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCrSi4
_chemical_formula_sum 'V3 Cr3 Si12'
_cell_volume 222.21462435
_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
V V0 1 0.00000000 0.75008400 0.50000000 1.0
V V1 1 0.50000000 0.41636500 0.50000000 1.0
V V2 1 0.50000000 0.91689800 0.50000000 1.0
Cr Cr3 1 0.50000000 0.08408100 0.00000000 1.0
Cr Cr4 1 0.50000000 0.58373700 0.00000000 1.0
Cr Cr5 1 0.00000000 0.24881100 0.50000000 1.0
Si Si6 1 0.16242900 0.08397000 0.32991400 1.0
Si Si7 1 0.16533800 0.58314000 0.32761600 1.0
Si Si8 1 0.67004100 0.24956500 0.83624100 1.0
Si Si9 1 0.67401500 0.74926700 0.83824200 1.0
Si Si10 1 0.16378800 0.41654300 0.83409100 1.0
Si Si11 1 0.16573900 0.91752700 0.83940400 1.0
Si Si12 1 0.83757100 0.08397000 0.67008600 1.0
Si Si13 1 0.83466200 0.58314000 0.67238400 1.0
Si Si14 1 0.32995900 0.24956500 0.16375900 1.0
Si Si15 1 0.32598500 0.74926700 0.16175800 1.0
Si Si16 1 0.83621200 0.41654300 0.16590900 1.0
Si Si17 1 0.83426100 0.91752700 0.16059600 1.0
|
[
[
-1.1187265002040185,
1.9514520007355234,
9.512980834536
],
[
1.1259204997959815,
1.9514520007355234,
5.28057159621
],
[
1.1259204997959815,
1.9514520007355234,
11.628608397492
],
[
0.007193999591962985,
3.9029040014710468,
1.0663618228739984
],
[
0.007193999591963233,
3.9029040014710463,
7.403276024298
],
[
-1.1187265002040185,
1.9514520007355234,
3.1555589432940003
],
[
-0.008975534050616898,
1.287622670741319,
1.06495405938
],
[
0.009225489190320008,
1.2786537973459382,
7.39570453956
],
[
1.1369611065397822,
3.2637683450941495,
3.165121589010001
],
[
1.1503244174419665,
3.2715780560010934,
9.502619187918
],
[
-1.13094692489134,
3.255377101490987,
5.282829090822
],
[
-1.1340759000885088,
3.2761132304508025,
11.636585723958
],
[
2.2608165336425805,
2.6152813307297276,
1.0649540593800002
],
[
2.2426155104016425,
2.6242502041251083,
7.3957045395600005
],
[
1.11487989305218,
0.6391356563768967,
3.1651215890100004
],
[
1.1015165821499961,
0.6313259454699537,
9.502619187918
],
[
3.382787924483303,
0.6475268999800599,
5.282829090822
],
[
3.3859168996804705,
0.6267907710202443,
11.636585723958
]
] |
[
[
4.489294,
0,
2.748899763765709e-16
],
[
-2.237453000408037,
3.9029040014710468,
2.7546969722905766e-16
],
[
0,
0,
12.682554
]
] |
[
23,
23,
23,
24,
24,
24,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.362973
| 0
| 0.017844
| 3
| 3
|
[
"Cr",
"Si",
"V"
] |
mp-2400
|
mp-2400
|
NaS
|
# generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51430988
_cell_length_b 4.51430988
_cell_length_c 10.28414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na4 S4'
_cell_volume 181.50213345
_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
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Na Na2 1 0.33333300 0.66666700 0.25000000 1
Na Na3 1 0.66666700 0.33333300 0.75000000 1
S S4 1 0.33333300 0.66666700 0.64455100 1
S S5 1 0.66666700 0.33333300 0.14455100 1
S S6 1 0.66666700 0.33333300 0.35544900 1
S S7 1 0.33333300 0.66666700 0.85544900 1
|
# generated using pymatgen
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51430988
_cell_length_b 4.51430988
_cell_length_c 10.28414900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na4 S4'
_cell_volume 181.50213033
_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 0.00000000 0.50000000 1.0
Na Na2 1 0.33333333 0.66666667 0.25000000 1.0
Na Na3 1 0.66666667 0.33333333 0.75000000 1.0
S S4 1 0.33333333 0.66666667 0.64455100 1.0
S S5 1 0.66666667 0.33333333 0.14455100 1.0
S S6 1 0.66666667 0.33333333 0.35544900 1.0
S S7 1 0.33333333 0.66666667 0.85544900 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.1420745
],
[
2.2571550007280554,
1.3031690005245733,
7.71311175
],
[
-5.085874314015468e-16,
2.606338001049147,
2.5710372500000016
],
[
2.2571550007280554,
1.3031690005245733,
3.655490477901002
],
[
-5.085874314015468e-16,
2.606338001049147,
8.797564977901
],
[
-5.085874314015468e-16,
2.606338001049147,
6.628658522099001
],
[
2.2571550007280554,
1.3031690005245733,
1.4865840220990008
]
] |
[
[
4.51431000145611,
0,
1.278799945464545e-15
],
[
-2.2571550007280554,
3.9095070015737208,
2.764217572450636e-16
],
[
0,
0,
10.284149
]
] |
[
11,
11,
11,
11,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.078382
| 1.2566
| 0
| 194
| 194
|
[
"Na",
"S"
] |
mp-1186253
|
mp-1186253
|
Nd2MgCd
|
# generated using pymatgen
data_Nd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46980471
_cell_length_b 5.46980471
_cell_length_c 5.46980471
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgCd
_chemical_formula_sum 'Nd2 Mg1 Cd1'
_cell_volume 115.71787879
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.75000000 0.75000000 1
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73547200
_cell_length_b 7.73547200
_cell_length_c 7.73547200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgCd
_chemical_formula_sum 'Nd8 Mg4 Cd4'
_cell_volume 462.87151594
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd2 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd3 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd4 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd5 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd6 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5789966108665914,
1.1165192110143427,
2.734902355
],
[
4.7369898325997735,
3.3495576330430286,
8.204707065
],
[
0,
0,
0
],
[
3.1579932217331823,
2.2330384220286863,
5.469804709999999
]
] |
[
[
4.736989832599774,
0,
2.7349023550000005
],
[
1.5789966108665914,
4.466076844057371,
2.734902355
],
[
0,
0,
5.469804709999999
]
] |
[
60,
60,
12,
48
] |
[
1,
1,
1
] | -0.200196
| 0
| 0.01325
| 225
| 225
|
[
"Cd",
"Mg",
"Nd"
] |
mp-1220327
|
mp-1220327
|
NbMo
|
# generated using pymatgen
data_NbMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82337661
_cell_length_b 2.82337661
_cell_length_c 4.53131000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.87366983
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbMo
_chemical_formula_sum 'Nb1 Mo1'
_cell_volume 33.96992168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Mo Mo1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NbMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24394200
_cell_length_b 4.62197601
_cell_length_c 4.53131000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbMo
_chemical_formula_sum 'Nb2 Mo2'
_cell_volume 67.93984354
_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 0.50000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.9317885267749739,
1.3276144294686405,
2.265655
],
[
0,
0,
0
]
] |
[
[
2.82337661,
0,
1.7288195641120025e-16
],
[
-0.9597995564500522,
2.655228858937281,
1.7288195641120025e-16
],
[
0,
0,
4.53131
]
] |
[
41,
42
] |
[
1,
1,
1
] | -0.074303
| 0
| 0
| 65
| 65
|
[
"Mo",
"Nb"
] |
mp-2365
|
mp-2365
|
Pr4As3
|
# generated using pymatgen
data_Pr4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90347254
_cell_length_b 7.90347254
_cell_length_c 7.90347254
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4As3
_chemical_formula_sum 'Pr8 As6'
_cell_volume 380.04231579
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.13235500 0.13235500 0.13235500 1
Pr Pr1 1 0.50000000 0.00000000 0.86764500 1
Pr Pr2 1 0.86764500 0.50000000 0.00000000 1
Pr Pr3 1 0.00000000 0.86764500 0.50000000 1
Pr Pr4 1 0.36764500 0.50000000 0.00000000 1
Pr Pr5 1 0.00000000 0.36764500 0.50000000 1
Pr Pr6 1 0.50000000 0.00000000 0.36764500 1
Pr Pr7 1 0.63235500 0.63235500 0.63235500 1
As As8 1 0.62500000 0.37500000 0.25000000 1
As As9 1 0.25000000 0.62500000 0.37500000 1
As As10 1 0.75000000 0.87500000 0.12500000 1
As As11 1 0.12500000 0.75000000 0.87500000 1
As As12 1 0.37500000 0.25000000 0.62500000 1
As As13 1 0.87500000 0.12500000 0.75000000 1
|
# generated using pymatgen
data_Pr4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12614400
_cell_length_b 9.12614400
_cell_length_c 9.12614400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4As3
_chemical_formula_sum 'Pr16 As12'
_cell_volume 760.08463096
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.06617750 0.06617750 0.06617750 1.0
Pr Pr1 1 0.68382250 0.81617750 0.18382250 1.0
Pr Pr2 1 0.18382250 0.68382250 0.81617750 1.0
Pr Pr3 1 0.81617750 0.18382250 0.68382250 1.0
Pr Pr4 1 0.93382250 0.43382250 0.06617750 1.0
Pr Pr5 1 0.06617750 0.93382250 0.43382250 1.0
Pr Pr6 1 0.43382250 0.06617750 0.93382250 1.0
Pr Pr7 1 0.31617750 0.31617750 0.31617750 1.0
Pr Pr8 1 0.56617750 0.56617750 0.56617750 1.0
Pr Pr9 1 0.18382250 0.31617750 0.68382250 1.0
Pr Pr10 1 0.68382250 0.18382250 0.31617750 1.0
Pr Pr11 1 0.31617750 0.68382250 0.18382250 1.0
Pr Pr12 1 0.43382250 0.93382250 0.56617750 1.0
Pr Pr13 1 0.56617750 0.43382250 0.93382250 1.0
Pr Pr14 1 0.93382250 0.56617750 0.43382250 1.0
Pr Pr15 1 0.81617750 0.81617750 0.81617750 1.0
As As16 1 0.25000000 0.37500000 0.00000000 1.0
As As17 1 0.00000000 0.25000000 0.37500000 1.0
As As18 1 0.00000000 0.75000000 0.12500000 1.0
As As19 1 0.12500000 0.00000000 0.75000000 1.0
As As20 1 0.37500000 0.00000000 0.25000000 1.0
As As21 1 0.75000000 0.12500000 0.00000000 1.0
As As22 1 0.75000000 0.87500000 0.50000000 1.0
As As23 1 0.50000000 0.75000000 0.87500000 1.0
As As24 1 0.50000000 0.25000000 0.62500000 1.0
As As25 1 0.62500000 0.50000000 0.25000000 1.0
As As26 1 0.87500000 0.50000000 0.75000000 1.0
As As27 1 0.25000000 0.62500000 0.50000000 1.0
|
[
[
2.7394939867084034,
6.45315830618735,
-4.920293657752195
],
[
0.4931193496590336,
0.8541077676154267,
4.300424305933268
],
[
5.588599029039707,
3.2265791530936743,
2.905672161092263
],
[
2.3559856926722698,
2.372471385478248,
1.6659334589745884
],
[
5.588599029039708,
3.2265791530936747,
-1.0460641089077383
],
[
0.4931193496590326,
5.599050538571923,
0.3486880359332676
],
[
2.355985692672269,
4.080686920709102,
-2.285802811025411
],
[
-0.986238699318069,
6.45315830618735,
-3.6030482338348353
],
[
5.122882443286399,
0.8066447882734186,
0.6586227108636312
],
[
3.7257326860264723,
1.6132895765468371,
4.6103589810826415
],
[
3.725732686026472,
4.839868729640512,
0.6586227110826411
],
[
-2.3285829287665454,
5.646513517913932,
-0.658622711301651
],
[
0.4657165857533083,
4.033223941367094,
3.293113558260331
],
[
0.46571658575330943,
2.4199343648202563,
-0.6586227117396691
]
] |
[
[
7.451465372052945,
0,
-2.634490847834718
],
[
-3.7257326860264737,
6.45315830618735,
-2.6344908460826413
],
[
0,
0,
7.90347254
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.259361
| 0
| 0.018769
| 220
| 220
|
[
"As",
"Pr"
] |
mp-1079790
|
mp-1079790
|
TbSnPt
|
# generated using pymatgen
data_TbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54600473
_cell_length_b 7.54600473
_cell_length_c 4.03706700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000637
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSnPt
_chemical_formula_sum 'Tb3 Sn3 Pt3'
_cell_volume 199.08140942
_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
Tb Tb0 1 0.40608900 0.40608900 0.50000000 1
Tb Tb1 1 0.59391100 0.00000000 0.50000000 1
Tb Tb2 1 0.00000000 0.59391100 0.50000000 1
Sn Sn3 1 0.74281600 0.74281600 0.00000000 1
Sn Sn4 1 0.25718400 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.25718400 0.00000000 1
Pt Pt6 1 0.66666700 0.33333300 0.00000000 1
Pt Pt7 1 0.33333300 0.66666700 0.00000000 1
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TbSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54600473
_cell_length_b 7.54600473
_cell_length_c 4.03706700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSnPt
_chemical_formula_sum 'Tb3 Sn3 Pt3'
_cell_volume 199.08142238
_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
Tb Tb0 1 0.40608900 0.40608900 0.50000000 1.0
Tb Tb1 1 0.59391100 0.00000000 0.50000000 1.0
Tb Tb2 1 0.00000000 0.59391100 0.50000000 1.0
Sn Sn3 1 0.74281600 0.74281600 0.00000000 1.0
Sn Sn4 1 0.25718400 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.25718400 0.00000000 1.0
Pt Pt6 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt7 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0185335000000015,
3.881227018235801,
-2.2408271760944865
],
[
2.018533500000001,
2.6538043555488247,
1.5321750524437596
],
[
2.018533500000003,
6.535031373784625,
0.7086535767473318
],
[
6.434696503241397e-16,
1.680705508835424,
-0.9703556533835603
],
[
1.8585120060935994e-15,
4.8543258649492,
2.8026470644515444
],
[
4.037067000000003,
6.535031373784625,
-1.8322899579713776
],
[
8.3399388547258e-16,
2.178343791261542,
3.773002607182769
],
[
1.6679877709451596e-15,
4.356687582523083,
4.843655345042607e-7
],
[
2.0185335,
0,
1.235995294873352e-16
]
] |
[
[
4.037067,
0,
2.471990589746704e-16
],
[
2.5019816564177394e-15,
6.535031373784625,
-3.7730016384516984
],
[
0,
0,
7.546004730000001
]
] |
[
65,
65,
65,
50,
50,
50,
78,
78,
78
] |
[
1,
1,
1
] | -1.089152
| 0
| 0
| 189
| 189
|
[
"Pt",
"Sn",
"Tb"
] |
mp-12496
|
mp-12496
|
CsTmCdTe3
|
# generated using pymatgen
data_CsTmCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97592049
_cell_length_b 8.97592049
_cell_length_c 11.81866500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.86319462
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTmCdTe3
_chemical_formula_sum 'Cs2 Tm2 Cd2 Te6'
_cell_volume 463.62103426
_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 0.75125700 0.24874300 0.25000000 1
Cs Cs1 1 0.24874300 0.75125700 0.75000000 1
Tm Tm2 1 0.00000000 0.00000000 0.50000000 1
Tm Tm3 1 0.00000000 0.00000000 0.00000000 1
Cd Cd4 1 0.53794900 0.46205100 0.75000000 1
Cd Cd5 1 0.46205100 0.53794900 0.25000000 1
Te Te6 1 0.61885600 0.38114400 0.95609500 1
Te Te7 1 0.38114400 0.61885600 0.04390500 1
Te Te8 1 0.06458500 0.93541500 0.25000000 1
Te Te9 1 0.93541500 0.06458500 0.75000000 1
Te Te10 1 0.61885600 0.38114400 0.54390500 1
Te Te11 1 0.38114400 0.61885600 0.45609500 1
|
# generated using pymatgen
data_CsTmCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51552800
_cell_length_b 17.37465400
_cell_length_c 11.81866500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTmCdTe3
_chemical_formula_sum 'Cs4 Tm4 Cd4 Te12'
_cell_volume 927.24206799
_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 0.00000000 0.24874300 0.75000000 1.0
Cs Cs1 1 0.50000000 0.25125700 0.25000000 1.0
Cs Cs2 1 0.50000000 0.74874300 0.75000000 1.0
Cs Cs3 1 0.00000000 0.75125700 0.25000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm5 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm6 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.00000000 0.46205100 0.25000000 1.0
Cd Cd9 1 0.50000000 0.03794900 0.75000000 1.0
Cd Cd10 1 0.50000000 0.96205100 0.25000000 1.0
Cd Cd11 1 0.00000000 0.53794900 0.75000000 1.0
Te Te12 1 0.00000000 0.38114400 0.04390500 1.0
Te Te13 1 0.50000000 0.11885600 0.95609500 1.0
Te Te14 1 0.50000000 0.43541500 0.75000000 1.0
Te Te15 1 0.00000000 0.06458500 0.25000000 1.0
Te Te16 1 0.00000000 0.38114400 0.45609500 1.0
Te Te17 1 0.50000000 0.11885600 0.54390500 1.0
Te Te18 1 0.50000000 0.88114400 0.04390500 1.0
Te Te19 1 0.00000000 0.61885600 0.95609500 1.0
Te Te20 1 0.00000000 0.93541500 0.75000000 1.0
Te Te21 1 0.50000000 0.56458500 0.25000000 1.0
Te Te22 1 0.50000000 0.88114400 0.45609500 1.0
Te Te23 1 0.00000000 0.61885600 0.54390500 1.0
|
[
[
-1.7168328831233618e-16,
4.321823558818598,
8.86399875
],
[
2.257763999272084,
4.365503438963446,
2.95466625
],
[
0,
0,
5.9093325
],
[
0,
0,
0
],
[
7.492104985721169e-17,
8.027976253304383,
2.95466625
],
[
2.257763999272083,
0.6593507444776618,
8.86399875
],
[
-4.500310701597861e-16,
6.622245122485279,
0.5188984868250005
],
[
2.257763999272084,
2.0650818752967655,
11.299766513175001
],
[
2.2577639992720844,
7.565184969478538,
8.86399875
],
[
-5.023639201289098e-16,
1.1221420283035066,
2.9546662499999985
],
[
-4.500310701597861e-16,
6.622245122485279,
5.390434013175001
],
[
2.257763999272084,
2.0650818752967655,
6.428230986825001
]
] |
[
[
4.515527998544167,
0,
1.2791449759585254e-15
],
[
-2.2577639992720835,
8.687326997782044,
5.496166148739821e-16
],
[
0,
0,
11.818665
]
] |
[
55,
55,
69,
69,
48,
48,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.269788
| 1.548
| 0
| 63
| 63
|
[
"Cd",
"Cs",
"Te",
"Tm"
] |
mp-1111675
|
mp-1111675
|
K2LiCeCl6
|
# generated using pymatgen
data_K2LiCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49521167
_cell_length_b 7.49521167
_cell_length_c 7.49521167
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiCeCl6
_chemical_formula_sum 'K2 Li1 Ce1 Cl6'
_cell_volume 297.73967433
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74223300 0.25776700 0.25776700 1
Cl Cl5 1 0.25776700 0.25776700 0.74223300 1
Cl Cl6 1 0.25776700 0.74223300 0.74223300 1
Cl Cl7 1 0.25776700 0.74223300 0.25776700 1
Cl Cl8 1 0.74223300 0.25776700 0.74223300 1
Cl Cl9 1 0.74223300 0.74223300 0.25776700 1
|
# generated using pymatgen
data_K2LiCeCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59983000
_cell_length_b 10.59983000
_cell_length_c 10.59983000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiCeCl6
_chemical_formula_sum 'K8 Li4 Ce4 Cl24'
_cell_volume 1190.95869616
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 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
Ce Ce12 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce13 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce14 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25776700 0.00000000 1.0
Cl Cl17 1 0.75776700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74223300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75776700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24223300 1.0
Cl Cl21 1 0.74223300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75776700 0.50000000 1.0
Cl Cl23 1 0.75776700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24223300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25776700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74223300 1.0
Cl Cl27 1 0.74223300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25776700 0.50000000 1.0
Cl Cl29 1 0.25776700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74223300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25776700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74223300 1.0
Cl Cl33 1 0.24223300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75776700 0.00000000 1.0
Cl Cl35 1 0.25776700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24223300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75776700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24223300 1.0
Cl Cl39 1 0.24223300 0.50000000 0.00000000 1.0
|
[
[
2.1636812376538628,
1.529953675471149,
3.7476058350000008
],
[
6.491043712961586,
4.589861026413444,
11.242817505
],
[
4.327362475307724,
3.0599073509422965,
7.49521167
],
[
0,
0,
0
],
[
3.2791324808265077,
4.542328425623906,
5.679624061540889
],
[
2.2309024863452915,
1.5774862762606856,
7.49521167
],
[
5.37559246978894,
1.5774862762606856,
9.310799278459111
],
[
3.279132480826509,
4.542328425623906,
9.310799278459111
],
[
5.37559246978894,
1.5774862762606856,
5.679624061540889
],
[
6.423822464270156,
4.542328425623906,
7.49521167
]
] |
[
[
6.491043712961587,
0,
3.747605834999999
],
[
2.163681237653862,
6.11981470188459,
3.7476058350000003
],
[
0,
0,
7.49521167
]
] |
[
19,
19,
3,
58,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.390695
| 0.4819
| 0.057468
| 225
| 225
|
[
"Ce",
"Cl",
"K",
"Li"
] |
mp-10824
|
mp-10824
|
ZnCu2GeSe4
|
# generated using pymatgen
data_ZnCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91722971
_cell_length_b 6.91722971
_cell_length_c 6.91722971
_cell_angle_alpha 131.76554543
_cell_angle_beta 131.76554543
_cell_angle_gamma 70.59957540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2GeSe4
_chemical_formula_sum 'Zn1 Cu2 Ge1 Se4'
_cell_volume 180.39656413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.38448600 0.87564100 0.00000000 1
Se Se5 1 0.12435900 0.12435900 0.50884400 1
Se Se6 1 0.61551400 0.61551400 0.49115600 1
Se Se7 1 0.87564100 0.38448600 0.00000000 1
|
# generated using pymatgen
data_ZnCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65282800
_cell_length_b 5.65282800
_cell_length_c 11.29085199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2GeSe4
_chemical_formula_sum 'Zn2 Cu4 Ge2 Se8'
_cell_volume 360.79312751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.50000000 1.0
Se Se8 1 0.25442250 0.25442250 0.86993650 1.0
Se Se9 1 0.24557750 0.75442250 0.63006350 1.0
Se Se10 1 0.75442250 0.24557750 0.63006350 1.0
Se Se11 1 0.74557750 0.74557750 0.86993650 1.0
Se Se12 1 0.75442250 0.75442250 0.36993650 1.0
Se Se13 1 0.74557750 0.25442250 0.13006350 1.0
Se Se14 1 0.25442250 0.74557750 0.13006350 1.0
Se Se15 1 0.24557750 0.24557750 0.36993650 1.0
|
[
[
0,
0,
0
],
[
3.61103898726488,
1.2636792181616745,
1.1488416000466875
],
[
0.5143162831818617,
3.791037654485024,
1.1488416006763278
],
[
2.0626776352233707,
2.527358436323349,
4.607456455361508
],
[
1.5861413465129857,
1.9434678714964386,
0.02320725360729935
],
[
0.005147616236657183,
3.111254055867133,
3.4089372377633924
],
[
3.0470913637745847,
0.6285944808485983,
3.408928022231978
],
[
3.6123302143692557,
4.426117337081228,
-2.2457061121566375
]
] |
[
[
5.159400339306389,
0,
-2.309773255268132
],
[
-1.0340450688596476,
5.054716872646699,
-2.3097732540088525
],
[
0,
0,
6.91722971
]
] |
[
30,
29,
29,
32,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.594772
| 0.1099
| 0.003929
| 121
| 121
|
[
"Zn",
"Cu",
"Ge",
"Se"
] |
mp-7956
|
mp-7956
|
Na3Sb
|
# generated using pymatgen
data_Na3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37591702
_cell_length_b 5.37591702
_cell_length_c 9.56053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001253
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Sb
_chemical_formula_sum 'Na6 Sb2'
_cell_volume 239.28620293
_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 0.33333300 0.66666700 0.91740200 1
Na Na1 1 0.66666700 0.33333300 0.41740200 1
Na Na2 1 0.00000000 0.00000000 0.25000000 1
Na Na3 1 0.00000000 0.00000000 0.75000000 1
Na Na4 1 0.33333300 0.66666700 0.58259800 1
Na Na5 1 0.66666700 0.33333300 0.08259800 1
Sb Sb6 1 0.66666700 0.33333300 0.75000000 1
Sb Sb7 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_Na3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37591702
_cell_length_b 5.37591702
_cell_length_c 9.56053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Sb
_chemical_formula_sum 'Na6 Sb2'
_cell_volume 239.28623332
_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 0.33333333 0.66666667 0.91740200 1.0
Na Na1 1 0.66666667 0.33333333 0.41740200 1.0
Na Na2 1 0.00000000 0.00000000 0.25000000 1.0
Na Na3 1 0.00000000 0.00000000 0.75000000 1.0
Na Na4 1 0.33333333 0.66666667 0.58259800 1.0
Na Na5 1 0.66666667 0.33333333 0.08259800 1.0
Sb Sb6 1 0.66666667 0.33333333 0.75000000 1.0
Sb Sb7 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
2.6879580009251463,
1.5518936672905341,
0.7896806569400007
],
[
3.238828466053236e-16,
3.103787334581068,
5.56994565694
],
[
0,
0,
7.1703975
],
[
0,
0,
2.3901325
],
[
2.6879580009251463,
1.5518936672905341,
3.9905843430600014
],
[
3.238828466053236e-16,
3.103787334581068,
8.770849343060002
],
[
3.238828466053236e-16,
3.103787334581068,
2.390132500000001
],
[
2.6879580009251463,
1.5518936672905341,
7.170397500000001
]
] |
[
[
5.375916001850292,
0,
1.5228730609485517e-15
],
[
-2.6879580009251463,
4.655681001871603,
3.291799785512389e-16
],
[
0,
0,
9.56053
]
] |
[
11,
11,
11,
11,
11,
11,
51,
51
] |
[
1,
1,
1
] | -0.476247
| 0.3945
| 0
| 194
| 194
|
[
"Na",
"Sb"
] |
mp-1215386
|
mp-1215386
|
Zr3Ti2Si3
|
# generated using pymatgen
data_Zr3Ti2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81528135
_cell_length_b 7.81528135
_cell_length_c 5.33025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999450
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Ti2Si3
_chemical_formula_sum 'Zr6 Ti4 Si6'
_cell_volume 281.94747035
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.74903300 0.74903300 0.75000000 1
Zr Zr1 1 0.25096700 0.00000000 0.75000000 1
Zr Zr2 1 0.00000000 0.25096700 0.75000000 1
Zr Zr3 1 0.25096700 0.25096700 0.25000000 1
Zr Zr4 1 0.74903300 0.00000000 0.25000000 1
Zr Zr5 1 0.00000000 0.74903300 0.25000000 1
Ti Ti6 1 0.66666700 0.33333300 0.00000000 1
Ti Ti7 1 0.33333300 0.66666700 0.00000000 1
Ti Ti8 1 0.33333300 0.66666700 0.50000000 1
Ti Ti9 1 0.66666700 0.33333300 0.50000000 1
Si Si10 1 0.39860000 0.39860000 0.75000000 1
Si Si11 1 0.60140000 0.00000000 0.75000000 1
Si Si12 1 0.00000000 0.60140000 0.75000000 1
Si Si13 1 0.60140000 0.60140000 0.25000000 1
Si Si14 1 0.39860000 0.00000000 0.25000000 1
Si Si15 1 0.00000000 0.39860000 0.25000000 1
|
# generated using pymatgen
data_Zr3Ti2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81528135
_cell_length_b 7.81528135
_cell_length_c 5.33025900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Ti2Si3
_chemical_formula_sum 'Zr6 Ti4 Si6'
_cell_volume 281.94745468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.74903300 0.74903300 0.75000000 1.0
Zr Zr1 1 0.25096700 0.00000000 0.75000000 1.0
Zr Zr2 1 0.00000000 0.25096700 0.75000000 1.0
Zr Zr3 1 0.25096700 0.25096700 0.25000000 1.0
Zr Zr4 1 0.74903300 0.00000000 0.25000000 1.0
Zr Zr5 1 0.00000000 0.74903300 0.25000000 1.0
Ti Ti6 1 0.66666667 0.33333333 0.00000000 1.0
Ti Ti7 1 0.33333333 0.66666667 0.00000000 1.0
Ti Ti8 1 0.33333333 0.66666667 0.50000000 1.0
Ti Ti9 1 0.66666667 0.33333333 0.50000000 1.0
Si Si10 1 0.39860000 0.39860000 0.75000000 1.0
Si Si11 1 0.60140000 0.00000000 0.75000000 1.0
Si Si12 1 0.00000000 0.60140000 0.75000000 1.0
Si Si13 1 0.60140000 0.60140000 0.25000000 1.0
Si Si14 1 0.39860000 0.00000000 0.25000000 1.0
Si Si15 1 0.00000000 0.39860000 0.25000000 1.0
|
[
[
1.3325647500000006,
1.6986030213697076,
6.834592329663094
],
[
1.332564750000002,
5.069629540559579,
2.926951331067786
],
[
1.3325647500000026,
6.7682325619292865,
-1.9462636101382205
],
[
3.9976942500000017,
5.069629540559579,
4.8883290456332364
],
[
3.9976942500000003,
1.6986030213697076,
0.9806886942285444
],
[
3.99769425,
8.392412838137629e-17,
5.85390363543455
],
[
5.330259000000001,
2.2560775206430956,
3.9076404584321107
],
[
5.330259000000002,
4.51215504128619,
-4.3313577983178886e-7
],
[
2.6651295000000017,
4.51215504128619,
-4.3313578027587807e-7
],
[
2.665129500000001,
2.2560775206430956,
3.9076404584321107
],
[
1.3325647500000015,
4.070415062744273,
-2.350055492676787
],
[
1.332564750000001,
2.6978174991850135,
1.557585314083117
],
[
1.3325647500000026,
6.7682325619292865,
0.7924688791863299
],
[
3.997694250000001,
2.6978174991850135,
-1.5575858320268827
],
[
3.9976942500000017,
4.070415062744273,
2.3500547112132124
],
[
3.99769425,
3.556154984096513e-17,
3.1151711461100002
]
] |
[
[
5.330259,
0,
3.263842311488186e-16
],
[
2.5912643333660622e-15,
6.7682325619292865,
-3.9076413247036705
],
[
0,
0,
7.81528135
]
] |
[
40,
40,
40,
40,
40,
40,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.822095
| 0
| 0
| 193
| 193
|
[
"Si",
"Ti",
"Zr"
] |
mp-753247
|
mp-753247
|
LiMnF5
|
# generated using pymatgen
data_LiMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29252687
_cell_length_b 5.61769465
_cell_length_c 7.13515068
_cell_angle_alpha 73.09705785
_cell_angle_beta 95.00865998
_cell_angle_gamma 65.47881700
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF5
_chemical_formula_sum 'Li2 Mn2 F10'
_cell_volume 179.32129968
_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 0.32263200 0.29286900 0.76059000 1
Li Li1 1 0.67736800 0.70713100 0.23941000 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.13242900 0.00826600 0.25598600 1
F F5 1 0.21399400 0.16386600 0.55485900 1
F F6 1 0.00955500 0.66554800 0.12701000 1
F F7 1 0.30059000 0.65386200 0.62963100 1
F F8 1 0.62575800 0.16797900 0.00677000 1
F F9 1 0.86757100 0.99173400 0.74401400 1
F F10 1 0.37424200 0.83202100 0.99323000 1
F F11 1 0.69941000 0.34613800 0.37036900 1
F F12 1 0.99044500 0.33445200 0.87299000 1
F F13 1 0.78600600 0.83613400 0.44514100 1
|
# generated using pymatgen
data_LiMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29252687
_cell_length_b 5.61769465
_cell_length_c 7.47651206
_cell_angle_alpha 100.37608936
_cell_angle_beta 108.22337664
_cell_angle_gamma 114.52118300
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF5
_chemical_formula_sum 'Li2 Mn2 F10'
_cell_volume 179.32129955
_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 0.56204200 0.94654100 0.23941000 1.0
Li Li1 1 0.43795800 0.05345900 0.76059000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
F F4 1 0.87644300 0.73574800 0.74401400 1.0
F F5 1 0.65913500 0.28127500 0.44514100 1.0
F F6 1 0.88254500 0.20744200 0.87299000 1.0
F F7 1 0.67095900 0.71650700 0.37036900 1.0
F F8 1 0.61898800 0.82525100 0.99323000 1.0
F F9 1 0.12355700 0.26425200 0.25598600 1.0
F F10 1 0.38101200 0.17474900 0.00677000 1.0
F F11 1 0.32904100 0.28349300 0.62963100 1.0
F F12 1 0.11745500 0.79255800 0.12701000 1.0
F F13 1 0.34086500 0.71872500 0.55485900 1.0
|
[
[
2.843931036413207,
1.3960487470155931,
0.9168760986414626
],
[
-0.05520891925208039,
3.3707539771224786,
4.122851413072596
],
[
0,
0,
3.56757534
],
[
0,
0,
0
],
[
4.553580304339985,
0.03940239131772531,
4.894271308670744
],
[
3.737096302999487,
0.7811168951936094,
2.5453066434361533
],
[
3.5689885429813075,
3.1725360194446455,
4.684185011339349
],
[
2.063582935173907,
3.1168311628103686,
1.251474628589013
],
[
1.5559307621346454,
0.8007227547979892,
6.639550470647134
],
[
-1.7648581871788598,
4.727400332820347,
0.14545620304331586
],
[
1.2327913550264795,
3.9660799693400826,
-1.5998229589330735
],
[
0.7251391819872193,
1.6499715613277042,
3.7882528831250464
],
[
-0.7802664258201822,
1.5942667046934265,
0.35554250037471
],
[
-0.9483741858383596,
3.9856858289444625,
2.4944208682779063
]
] |
[
[
5.272317427827758,
0,
-0.46207100092484493
],
[
-2.483595310666632,
4.766802724138072,
-1.6333521673610945
],
[
0,
0,
7.13515068
]
] |
[
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.684922
| 1.477
| 0.015322
| 2
| 2
|
[
"F",
"Li",
"Mn"
] |
mp-1112500
|
mp-1112500
|
Cs2TlAuBr6
|
# generated using pymatgen
data_Cs2TlAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02141650
_cell_length_b 8.02141650
_cell_length_c 8.02141650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlAuBr6
_chemical_formula_sum 'Cs2 Tl1 Au1 Br6'
_cell_volume 364.95406284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75841100 0.24158900 0.24158900 1
Br Br5 1 0.24158900 0.24158900 0.75841100 1
Br Br6 1 0.24158900 0.75841100 0.75841100 1
Br Br7 1 0.24158900 0.75841100 0.24158900 1
Br Br8 1 0.75841100 0.24158900 0.75841100 1
Br Br9 1 0.75841100 0.75841100 0.24158900 1
|
# generated using pymatgen
data_Cs2TlAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34399600
_cell_length_b 11.34399600
_cell_length_c 11.34399600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlAuBr6
_chemical_formula_sum 'Cs8 Tl4 Au4 Br24'
_cell_volume 1459.81625279
_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
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24158900 0.00000000 1.0
Br Br17 1 0.74158900 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75841100 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74158900 1.0
Br Br20 1 0.00000000 0.50000000 0.25841100 1.0
Br Br21 1 0.75841100 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74158900 0.50000000 1.0
Br Br23 1 0.74158900 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25841100 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24158900 1.0
Br Br26 1 0.00000000 0.00000000 0.75841100 1.0
Br Br27 1 0.75841100 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24158900 0.50000000 1.0
Br Br29 1 0.24158900 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75841100 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24158900 1.0
Br Br32 1 0.50000000 0.50000000 0.75841100 1.0
Br Br33 1 0.25841100 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74158900 0.00000000 1.0
Br Br35 1 0.24158900 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25841100 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74158900 1.0
Br Br38 1 0.50000000 0.00000000 0.25841100 1.0
Br Br39 1 0.25841100 0.50000000 0.00000000 1.0
|
[
[
2.3155834877785533,
1.6373647866118128,
4.01070825
],
[
6.9467504633356585,
4.912094359835438,
12.03212475
],
[
4.631166975557105,
3.2747295732236257,
8.0214165
],
[
0,
0,
0
],
[
3.434422486236417,
4.967181860716205,
5.948594240818501
],
[
2.23767799691573,
1.5822772857310454,
8.0214165
],
[
5.8279114648777925,
1.582277285731044,
10.0942387591815
],
[
3.434422486236417,
4.967181860716205,
10.0942387591815
],
[
5.8279114648777925,
1.582277285731044,
5.948594240818501
],
[
7.024655954198479,
4.967181860716203,
8.021416499999999
]
] |
[
[
6.946750463335659,
0,
4.0107082499999995
],
[
2.315583487778552,
6.549459146447249,
4.0107082499999995
],
[
0,
0,
8.0214165
]
] |
[
55,
55,
81,
79,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.298714
| 0
| 0.040755
| 225
| 225
|
[
"Au",
"Br",
"Cs",
"Tl"
] |
mp-1181425
|
mp-1181425
|
Er4Ga12Pd
|
# generated using pymatgen
data_Er4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46574000
_cell_length_b 7.46574000
_cell_length_c 7.46574000
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4Ga12Pd
_chemical_formula_sum 'Er4 Ga12 Pd1'
_cell_volume 320.32932111
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.50000000 1
Er Er1 1 0.00000000 0.50000000 0.00000000 1
Er Er2 1 0.50000000 0.00000000 0.00000000 1
Er Er3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.75000000 0.25000000 0.50000000 1
Ga Ga5 1 0.75000000 0.50000000 0.25000000 1
Ga Ga6 1 0.50000000 0.25000000 0.75000000 1
Ga Ga7 1 0.25000000 0.50000000 0.75000000 1
Ga Ga8 1 0.25000000 0.75000000 0.50000000 1
Ga Ga9 1 0.50000000 0.75000000 0.25000000 1
Ga Ga10 1 0.70348200 0.70348200 0.00000000 1
Ga Ga11 1 0.29651800 0.00000000 0.29651800 1
Ga Ga12 1 0.00000000 0.29651800 0.29651800 1
Ga Ga13 1 0.29651800 0.29651800 0.00000000 1
Ga Ga14 1 0.70348200 0.00000000 0.70348200 1
Ga Ga15 1 0.00000000 0.70348200 0.70348200 1
Pd Pd16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Er4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62069400
_cell_length_b 8.62069400
_cell_length_c 8.62069400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4Ga12Pd
_chemical_formula_sum 'Er8 Ga24 Pd2'
_cell_volume 640.65864174
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1.0
Er Er1 1 0.75000000 0.25000000 0.75000000 1.0
Er Er2 1 0.25000000 0.75000000 0.75000000 1.0
Er Er3 1 0.25000000 0.25000000 0.75000000 1.0
Er Er4 1 0.75000000 0.75000000 0.75000000 1.0
Er Er5 1 0.25000000 0.75000000 0.25000000 1.0
Er Er6 1 0.75000000 0.25000000 0.25000000 1.0
Er Er7 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga9 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.25000000 0.00000000 1.0
Ga Ga11 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga13 1 0.00000000 0.25000000 0.50000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.29651800 1.0
Ga Ga15 1 0.29651800 0.00000000 0.00000000 1.0
Ga Ga16 1 0.00000000 0.29651800 0.00000000 1.0
Ga Ga17 1 0.00000000 0.00000000 0.70348200 1.0
Ga Ga18 1 0.70348200 0.00000000 0.00000000 1.0
Ga Ga19 1 0.00000000 0.70348200 0.00000000 1.0
Ga Ga20 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga21 1 0.75000000 0.50000000 0.00000000 1.0
Ga Ga22 1 0.00000000 0.75000000 0.50000000 1.0
Ga Ga23 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga25 1 0.50000000 0.75000000 0.00000000 1.0
Ga Ga26 1 0.50000000 0.50000000 0.79651800 1.0
Ga Ga27 1 0.79651800 0.50000000 0.50000000 1.0
Ga Ga28 1 0.50000000 0.79651800 0.50000000 1.0
Ga Ga29 1 0.50000000 0.50000000 0.20348200 1.0
Ga Ga30 1 0.20348200 0.50000000 0.50000000 1.0
Ga Ga31 1 0.50000000 0.20348200 0.50000000 1.0
Pd Pd32 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7596917938665524,
3.0478755919632223,
1.24428999972416
],
[
5.279075381599657,
3.047875591963222,
3.7328699991724807
],
[
4.704846097727244e-17,
8.149032481249242e-17,
3.73287
],
[
-4.440892098500626e-16,
6.095751183926445,
-3.73287
],
[
0.879845896933276,
4.571813387944833,
-1.2442900001379193
],
[
4.399229484666381,
1.5239377959816112,
1.2442899993104013
],
[
-2.220446049250313e-16,
3.0478755919632223,
3.73287
],
[
-0.8798458969332766,
4.571813387944833,
1.2442900001379198
],
[
2.639537690799828,
1.5239377959816112,
3.7328699995862404
],
[
3.5193835877331043,
3.0478755919632223,
-1.24429000055168
],
[
4.5629441704005504,
4.288251234370943,
1.0127624704047378
],
[
2.47582300506566,
4.288251234370944,
-3.5013424715080967
],
[
4.95164601013132,
1.1142724967462192e-16,
3.5013424703438063
],
[
5.995206592798765,
1.8074999495555015,
-1.0127624720597765
],
[
1.0435605826674448,
1.8074999495555013,
-1.4758175290435824
],
[
-1.4322624223982157,
6.095751183926444,
-1.0127624708954865
],
[
0,
0,
0
]
] |
[
[
7.0387671754662104,
0,
-2.4885800011033594
],
[
-3.5193835877331057,
6.095751183926445,
-2.4885799994483206
],
[
0,
0,
7.46574
]
] |
[
68,
68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46
] |
[
1,
1,
1
] | -0.59166
| 0
| 0
| 229
| 229
|
[
"Er",
"Ga",
"Pd"
] |
mp-12059
|
mp-12059
|
Sm(PRu)2
|
# generated using pymatgen
data_Sm(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68245058
_cell_length_b 5.68245058
_cell_length_c 5.68245058
_cell_angle_alpha 138.00024113
_cell_angle_beta 138.00024113
_cell_angle_gamma 60.90262927
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(PRu)2
_chemical_formula_sum 'Sm1 P2 Ru2'
_cell_volume 81.25649925
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 0.62793300 0.62793300 0.00000000 1
P P2 1 0.37206700 0.37206700 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Sm(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07279400
_cell_length_b 4.07279400
_cell_length_c 9.79722800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(PRu)2
_chemical_formula_sum 'Sm2 P4 Ru4'
_cell_volume 162.51299842
_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 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.50000000 0.50000000 0.87206700 1.0
P P3 1 0.00000000 0.00000000 0.62793300 1.0
P P4 1 0.00000000 0.00000000 0.37206700 1.0
P P5 1 0.50000000 0.50000000 0.12793300 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.035770265703774,
2.3615177535037146,
-0.3790543669592623
],
[
1.2062480160297455,
1.3992620645719631,
3.1424032799636716
],
[
0.5303717962664517,
2.8205848635567587,
1.381674456528182
],
[
2.7116464854670688,
0.9401949545189194,
1.381674456476227
]
] |
[
[
3.802283830067377,
0,
-1.4595508335497502
],
[
-0.5602655483338566,
3.7607798180756777,
-1.4595508334458402
],
[
0,
0,
5.68245058
]
] |
[
62,
15,
15,
44,
44
] |
[
1,
1,
1
] | -1.028785
| 0
| 0
| 139
| 139
|
[
"Sm",
"P",
"Ru"
] |
mp-554799
|
mp-554799
|
VF4
|
# generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24098100
_cell_length_b 5.42487400
_cell_length_c 5.70720404
_cell_angle_alpha 61.62496138
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4
_chemical_formula_sum 'V2 F8'
_cell_volume 142.77004344
_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 0.50000000 0.00000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.19283500 0.66018900 0.07285600 1
F F3 1 0.69283500 0.83981100 0.92714400 1
F F4 1 0.41277000 0.65132300 0.66108700 1
F F5 1 0.91277000 0.84867700 0.33891300 1
F F6 1 0.58723000 0.34867700 0.33891300 1
F F7 1 0.08723000 0.15132300 0.66108700 1
F F8 1 0.30716500 0.16018900 0.07285600 1
F F9 1 0.80716500 0.33981100 0.92714400 1
|
# generated using pymatgen
data_VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42487400
_cell_length_b 5.24098100
_cell_length_c 5.70720404
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.37503862
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF4
_chemical_formula_sum 'V2 F8'
_cell_volume 142.77004344
_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 0.50000000 0.00000000 1.0
V V1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.33981100 0.19283500 0.07285600 1.0
F F3 1 0.16018900 0.69283500 0.92714400 1.0
F F4 1 0.34867700 0.41277000 0.66108700 1.0
F F5 1 0.15132300 0.91277000 0.33891300 1.0
F F6 1 0.65132300 0.58723000 0.33891300 1.0
F F7 1 0.84867700 0.08723000 0.66108700 1.0
F F8 1 0.83981100 0.30716500 0.07285600 1.0
F F9 1 0.66018900 0.80716500 0.92714400 1.0
|
[
[
2.6204905,
2.386497507558626,
-1.2891641188713971
],
[
0,
0,
0
],
[
1.0106445711349998,
3.498820130856626,
-1.4742168703498353
],
[
3.631135071134999,
3.660672391819251,
3.314061626483139
],
[
2.16331972737,
1.4911313726727802,
2.967550845101677
],
[
4.783810227369999,
0.895366134885846,
1.4506221487744213
],
[
3.07766127263,
3.281863642444472,
0.16145802990302358
],
[
0.4571707726299998,
3.8776288802314065,
1.6783867262302792
],
[
1.609845928865,
1.112322623298,
-0.18505275147843797
],
[
4.230336428865,
1.2741748842606264,
4.6032257453545355
]
] |
[
[
5.240981,
0,
3.209175303021047e-16
],
[
-2.922616533804808e-16,
4.772995015117252,
-2.5783282377427947
],
[
0,
0,
5.707337112747495
]
] |
[
23,
23,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.007495
| 2.3144
| 0
| 14
| 14
|
[
"V",
"F"
] |
mp-1215199
|
mp-1215199
|
ZrUCN
|
# generated using pymatgen
data_ZrUCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93751036
_cell_length_b 5.93751036
_cell_length_c 5.93751004
_cell_angle_alpha 32.87610211
_cell_angle_beta 32.87610211
_cell_angle_gamma 32.87610774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrUCN
_chemical_formula_sum 'Zr1 U1 C1 N1'
_cell_volume 54.87727106
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.24948900 0.24948900 0.24948900 1
U U1 1 0.74984900 0.74984900 0.74984900 1
C C2 1 0.99814300 0.99814300 0.99814300 1
N N3 1 0.50251800 0.50251800 0.50251800 1
|
# generated using pymatgen
data_ZrUCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36037567
_cell_length_b 3.36037567
_cell_length_c 16.83478186
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrUCN
_chemical_formula_sum 'Zr3 U3 C3 N3'
_cell_volume 164.63182362
_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
Zr Zr0 1 0.00000000 0.00000000 0.24948900 1.0
Zr Zr1 1 0.66666667 0.33333333 0.58282233 1.0
Zr Zr2 1 0.33333333 0.66666667 0.91615567 1.0
U U3 1 0.66666667 0.33333333 0.08318233 1.0
U U4 1 0.33333333 0.66666667 0.41651567 1.0
U U5 1 0.00000000 0.00000000 0.74984900 1.0
C C6 1 0.66666667 0.33333333 0.33147633 1.0
C C7 1 0.33333333 0.66666667 0.66480967 1.0
C C8 1 0.00000000 0.00000000 0.99814300 1.0
N N9 1 0.33333333 0.66666667 0.16918467 1.0
N N10 1 0.00000000 0.00000000 0.50251800 1.0
N N11 1 0.66666667 0.33333333 0.83585133 1.0
|
[
[
1.1711657602650971,
0.715444534172177,
1.9679647035474819
],
[
3.519984745495885,
2.1502966804326955,
5.881905519341917
],
[
4.685540867325955,
2.862314385292415,
1.9313734727621379
],
[
2.3589491942205716,
1.441040512500087,
3.87960551910374
]
] |
[
[
3.2230243105634644,
0,
0.9509136488104908
],
[
1.4712337940627807,
2.867639592014786,
0.9509136488104907
],
[
0,
0,
5.93751004
]
] |
[
40,
92,
6,
7
] |
[
1,
1,
1
] | -1.123834
| 0
| 0.023684
| 160
| 160
|
[
"C",
"N",
"U",
"Zr"
] |
mp-1221554
|
mp-1221554
|
MnSi2Ni
|
# generated using pymatgen
data_MnSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50264800
_cell_length_b 4.50908900
_cell_length_c 4.51983842
_cell_angle_alpha 89.11973383
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSi2Ni
_chemical_formula_sum 'Mn2 Si4 Ni2'
_cell_volume 91.75472889
_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
Mn Mn0 1 0.35641900 0.63766100 0.60939400 1
Mn Mn1 1 0.85641900 0.36233900 0.39060600 1
Si Si2 1 0.66072700 0.34598000 0.90532900 1
Si Si3 1 0.16072700 0.65402000 0.09467100 1
Si Si4 1 0.34366500 0.15178200 0.41345800 1
Si Si5 1 0.84366500 0.84821800 0.58654200 1
Ni Ni6 1 0.63918800 0.85833700 0.10553200 1
Ni Ni7 1 0.13918800 0.14166300 0.89446800 1
|
# generated using pymatgen
data_MnSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50908900
_cell_length_b 4.50264800
_cell_length_c 4.51983842
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.88026617
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSi2Ni
_chemical_formula_sum 'Mn2 Si4 Ni2'
_cell_volume 91.75472895
_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
Mn Mn0 1 0.36233900 0.64358100 0.60939400 1.0
Mn Mn1 1 0.63766100 0.14358100 0.39060600 1.0
Si Si2 1 0.65402000 0.33927300 0.90532900 1.0
Si Si3 1 0.34598000 0.83927300 0.09467100 1.0
Si Si4 1 0.84821800 0.65633500 0.41345800 1.0
Si Si5 1 0.15178200 0.15633500 0.58654200 1.0
Ni Ni6 1 0.14166300 0.36081200 0.10553200 1.0
Ni Ni7 1 0.85833700 0.86081200 0.89446800 1.0
|
[
[
2.897818702488,
1.6336259809334097,
2.7292621562717363
],
[
0.646494702488,
2.874930870339597,
1.721303406415792
],
[
1.527626894904,
2.9486863518695716,
4.046634962800678
],
[
3.778950894904,
1.559870499403435,
0.4039305998868513
],
[
2.95524547508,
3.824239075273087,
1.81000486897249
],
[
0.7039214750800005,
0.6843177759999198,
2.6405606937150385
],
[
1.6246094301760006,
0.6386956892218878,
0.46717418735398347
],
[
3.8759334301759996,
3.8698611620511185,
3.9833913753335453
]
] |
[
[
4.502648,
0,
2.757076730443616e-16
],
[
-2.7606948583426785e-16,
4.508556851273006,
-0.06927285731247189
],
[
0,
0,
4.51983842
]
] |
[
25,
25,
14,
14,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.442138
| 0
| 0.006566
| 4
| 4
|
[
"Mn",
"Ni",
"Si"
] |
mp-27823
|
mp-27823
|
SmClO
|
# generated using pymatgen
data_SmClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01356300
_cell_length_b 4.01356300
_cell_length_c 6.79484900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmClO
_chemical_formula_sum 'Sm2 Cl2 O2'
_cell_volume 109.45610224
_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 0.82899700 1
Sm Sm1 1 0.50000000 0.00000000 0.17100300 1
Cl Cl2 1 0.50000000 0.00000000 0.62775000 1
Cl Cl3 1 0.00000000 0.50000000 0.37225000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_SmClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01356300
_cell_length_b 4.01356300
_cell_length_c 6.79484900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmClO
_chemical_formula_sum 'Sm2 Cl2 O2'
_cell_volume 109.45610224
_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 0.82899700 1.0
Sm Sm1 1 0.50000000 0.00000000 0.17100300 1.0
Cl Cl2 1 0.50000000 0.00000000 0.62775000 1.0
Cl Cl3 1 0.00000000 0.50000000 0.37225000 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.228799270281562e-16,
2.0067815,
5.632909436453
],
[
2.0067815,
0,
1.161939563547
],
[
2.0067815,
0,
4.265466459750001
],
[
-1.228799270281562e-16,
2.0067815,
2.5293825402500003
],
[
0,
0,
0
],
[
2.0067815,
2.0067815,
2.457598540563124e-16
]
] |
[
[
4.013563,
0,
2.457598540563124e-16
],
[
-2.457598540563124e-16,
4.013563,
2.457598540563124e-16
],
[
0,
0,
6.794849
]
] |
[
62,
62,
17,
17,
8,
8
] |
[
1,
1,
1
] | -3.489556
| 4.8783
| 0
| 129
| 129
|
[
"Sm",
"Cl",
"O"
] |
mp-752765
|
mp-752765
|
LiV2(CO3)4
|
# generated using pymatgen
data_LiV2(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73267858
_cell_length_b 8.14487288
_cell_length_c 6.50557394
_cell_angle_alpha 94.26938316
_cell_angle_beta 67.26528843
_cell_angle_gamma 105.34037887
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2(CO3)4
_chemical_formula_sum 'Li1 V2 C4 O12'
_cell_volume 270.04351944
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26263000 0.18392200 0.48751900 1
V V1 1 0.09356600 0.99967000 0.97959700 1
V V2 1 0.86526900 0.49766700 0.51574200 1
C C3 1 0.00368100 0.78353000 0.63055200 1
C C4 1 0.02444300 0.72048400 0.12134400 1
C C5 1 0.42025300 0.27568000 0.88244900 1
C C6 1 0.83346000 0.20944900 0.34586400 1
O O7 1 0.09530900 0.94267300 0.68428500 1
O O8 1 0.24046900 0.84678500 0.07713000 1
O O9 1 0.13155600 0.66994600 0.60826700 1
O O10 1 0.79394500 0.74190300 0.59247300 1
O O11 1 0.84707100 0.76220200 0.07666700 1
O O12 1 0.00395300 0.57723300 0.19965600 1
O O13 1 0.60703400 0.40854300 0.81820500 1
O O14 1 0.22112100 0.23599200 0.81958400 1
O O15 1 0.01735700 0.28250600 0.41849400 1
O O16 1 0.64293800 0.27951000 0.39627000 1
O O17 1 0.40862700 0.15888000 0.01624600 1
O O18 1 0.83662400 0.07089000 0.23359700 1
|
# generated using pymatgen
data_LiV2(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73267858
_cell_length_b 6.50557394
_cell_length_c 8.14487288
_cell_angle_alpha 85.73061684
_cell_angle_beta 105.34037887
_cell_angle_gamma 112.73471157
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2(CO3)4
_chemical_formula_sum 'Li1 V2 C4 O12'
_cell_volume 270.04351924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26263000 0.51248100 0.18392200 1.0
V V1 1 0.09356600 0.02040300 0.99967000 1.0
V V2 1 0.86526900 0.48425800 0.49766700 1.0
C C3 1 0.00368100 0.36944800 0.78353000 1.0
C C4 1 0.02444300 0.87865600 0.72048400 1.0
C C5 1 0.42025300 0.11755100 0.27568000 1.0
C C6 1 0.83346000 0.65413600 0.20944900 1.0
O O7 1 0.09530900 0.31571500 0.94267300 1.0
O O8 1 0.24046900 0.92287000 0.84678500 1.0
O O9 1 0.13155600 0.39173300 0.66994600 1.0
O O10 1 0.79394500 0.40752700 0.74190300 1.0
O O11 1 0.84707100 0.92333300 0.76220200 1.0
O O12 1 0.00395300 0.80034400 0.57723300 1.0
O O13 1 0.60703400 0.18179500 0.40854300 1.0
O O14 1 0.22112100 0.18041600 0.23599200 1.0
O O15 1 0.01735700 0.58150600 0.28250600 1.0
O O16 1 0.64293800 0.60373000 0.27951000 1.0
O O17 1 0.40862700 0.98375400 0.15888000 1.0
O O18 1 0.83662400 0.76640300 0.07089000 1.0
|
[
[
2.6581522528575943,
2.9237427840543018,
7.281266946395366
],
[
2.94099424169171,
5.874826745278116,
0.6190211987355507
],
[
6.0596293190610915,
3.093001402886316,
5.653482399703783
],
[
1.5804633538024713,
3.7815384835688617,
2.074087764197306
],
[
0.4353610223343495,
0.7277227028860109,
2.372460920100821
],
[
4.506696718561937,
5.292211987729575,
6.964229834536141
],
[
5.463462945850225,
2.074211208720392,
7.8704658459165
],
[
2.2199686689698868,
4.103785351928024,
0.942874498806145
],
[
1.5202513074357868,
0.4625630609968192,
1.6499660577640594
],
[
2.2322737692312336,
3.6478911632743705,
3.1823567888288955
],
[
5.8551675784597315,
3.5531715861269086,
3.5932033641601966
],
[
4.872662575689415,
0.45978636324961913,
3.25862970187017
],
[
0.5158432169879076,
1.1973744393411243,
3.546074576409917
],
[
5.380349790228389,
4.906928683040353,
6.134234679887167
],
[
3.250268626493439,
4.915198804408363,
6.955034439330239
],
[
1.131395776237967,
2.5097869266018775,
6.072903069312068
],
[
4.534890005472693,
2.376505434736283,
7.035295307502036
],
[
2.2992617429436906,
0.09743030583371337,
7.478405653625942
],
[
5.203183630583043,
1.4009249754916884,
8.9494374270415
]
] |
[
[
5.528430212748673,
0,
1.5165958869647778
],
[
2.474202289722883,
5.997187358963039,
0.48431301844064933
],
[
0,
0,
8.14487288
]
] |
[
3,
23,
23,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.99928
| 1.7717
| 0.078647
| 1
| 1
|
[
"C",
"Li",
"O",
"V"
] |
mp-1101269
|
mp-1101269
|
TmGaO3
|
# generated using pymatgen
data_TmGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49447824
_cell_length_b 3.49447824
_cell_length_c 11.70390400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000458
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGaO3
_chemical_formula_sum 'Tm2 Ga2 O6'
_cell_volume 123.77303604
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.25000000 1
Ga Ga3 1 0.66666700 0.33333300 0.75000000 1
O O4 1 0.33333300 0.66666700 0.08603100 1
O O5 1 0.00000000 0.00000000 0.25000000 1
O O6 1 0.33333300 0.66666700 0.41396900 1
O O7 1 0.00000000 0.00000000 0.75000000 1
O O8 1 0.66666700 0.33333300 0.91396900 1
O O9 1 0.66666700 0.33333300 0.58603100 1
|
# generated using pymatgen
data_TmGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49447824
_cell_length_b 3.49447824
_cell_length_c 11.70390400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGaO3
_chemical_formula_sum 'Tm2 Ga2 O6'
_cell_volume 123.77304163
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.25000000 1.0
Ga Ga3 1 0.66666667 0.33333333 0.75000000 1.0
O O4 1 0.33333333 0.66666667 0.08603100 1.0
O O5 1 0.00000000 0.00000000 0.25000000 1.0
O O6 1 0.33333333 0.66666667 0.41396900 1.0
O O7 1 0.00000000 0.00000000 0.75000000 1.0
O O8 1 0.66666667 0.33333333 0.91396900 1.0
O O9 1 0.66666667 0.33333333 0.58603100 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.851952
],
[
1.7472389990444428,
1.0087689995485518,
8.777928000000001
],
[
3.6072030544211346e-16,
2.0175379990971036,
2.9259760000000017
],
[
1.7472389990444428,
1.0087689995485518,
10.697005434976
],
[
0,
0,
8.777928
],
[
1.7472389990444428,
1.0087689995485518,
6.858850565024
],
[
0,
0,
2.9259760000000012
],
[
3.6072030544211346e-16,
2.0175379990971036,
1.006898565024
],
[
3.6072030544211346e-16,
2.0175379990971036,
4.845053434976001
]
] |
[
[
3.4944779980888847,
0,
9.899050512573808e-16
],
[
-1.7472389990444421,
3.0263069986456554,
2.1397507956530384e-16
],
[
0,
0,
11.703904
]
] |
[
69,
69,
31,
31,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.182844
| 2.528
| 0.028289
| 194
| 194
|
[
"Ga",
"O",
"Tm"
] |
mp-1055940
|
mp-1055940
|
Cs
|
# generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45834392
_cell_length_b 5.45834392
_cell_length_c 5.45834392
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs1
_cell_volume 114.99201682
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
|
# generated using pymatgen
data_Cs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71926400
_cell_length_b 7.71926400
_cell_length_c 7.71926400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs
_chemical_formula_sum Cs4
_cell_volume 459.96806724
_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 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.00000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
4.727064497312336,
0,
2.7291719600000004
],
[
1.5756881657707786,
4.456719148207641,
2.7291719600000004
],
[
0,
0,
5.45834392
]
] |
[
55
] |
[
1,
1,
1
] | 0.041371
| 0
| 0.041371
| 225
| 225
|
[
"Cs"
] |
mp-1188650
|
mp-1188650
|
Ho(CoB)4
|
# generated using pymatgen
data_Ho(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00278000
_cell_length_b 5.00278000
_cell_length_c 6.97422300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(CoB)4
_chemical_formula_sum 'Ho2 Co8 B8'
_cell_volume 174.54951230
_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 0.75000000 0.25000000 0.25000000 1
Ho Ho1 1 0.25000000 0.75000000 0.75000000 1
Co Co2 1 0.00390900 0.75000000 0.11275500 1
Co Co3 1 0.49609100 0.75000000 0.11275500 1
Co Co4 1 0.75000000 0.00390900 0.61275500 1
Co Co5 1 0.75000000 0.49609100 0.61275500 1
Co Co6 1 0.99609100 0.25000000 0.88724500 1
Co Co7 1 0.50390900 0.25000000 0.88724500 1
Co Co8 1 0.25000000 0.99609100 0.38724500 1
Co Co9 1 0.25000000 0.50390900 0.38724500 1
B B10 1 0.57551400 0.75000000 0.40798500 1
B B11 1 0.92448600 0.75000000 0.40798500 1
B B12 1 0.75000000 0.57551400 0.90798500 1
B B13 1 0.75000000 0.92448600 0.90798500 1
B B14 1 0.42448600 0.25000000 0.59201500 1
B B15 1 0.07551400 0.25000000 0.59201500 1
B B16 1 0.25000000 0.42448600 0.09201500 1
B B17 1 0.25000000 0.07551400 0.09201500 1
|
# generated using pymatgen
data_Ho(CoB)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00278000
_cell_length_b 5.00278000
_cell_length_c 6.97422300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(CoB)4
_chemical_formula_sum 'Ho2 Co8 B8'
_cell_volume 174.54951230
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.25390900 0.50000000 0.86275500 1.0
Co Co3 1 0.74609100 0.50000000 0.86275500 1.0
Co Co4 1 0.00000000 0.75390900 0.36275500 1.0
Co Co5 1 0.00000000 0.24609100 0.36275500 1.0
Co Co6 1 0.24609100 0.00000000 0.63724500 1.0
Co Co7 1 0.75390900 0.00000000 0.63724500 1.0
Co Co8 1 0.50000000 0.74609100 0.13724500 1.0
Co Co9 1 0.50000000 0.25390900 0.13724500 1.0
B B10 1 0.82551400 0.50000000 0.15798500 1.0
B B11 1 0.17448600 0.50000000 0.15798500 1.0
B B12 1 0.00000000 0.32551400 0.65798500 1.0
B B13 1 0.00000000 0.67448600 0.65798500 1.0
B B14 1 0.67448600 0.00000000 0.34201500 1.0
B B15 1 0.32551400 0.00000000 0.34201500 1.0
B B16 1 0.50000000 0.17448600 0.84201500 1.0
B B17 1 0.50000000 0.82551400 0.84201500 1.0
|
[
[
3.7520849999999997,
1.250695,
1.7435557500000003
],
[
1.2506949999999997,
3.7520849999999997,
5.230667250000001
],
[
0.01955586701999977,
3.7520849999999997,
0.7863785143650002
],
[
2.4818341329799996,
3.7520849999999997,
0.7863785143650004
],
[
3.7520849999999997,
0.01955586702,
4.2734900143650005
],
[
3.7520849999999997,
2.48183413298,
4.2734900143650005
],
[
4.983224132979999,
1.250695,
6.187844485635
],
[
2.52094586702,
1.250695,
6.187844485635
],
[
1.2506949999999997,
4.983224132979999,
2.7007329856350006
],
[
1.2506949999999997,
2.52094586702,
2.700732985635
],
[
2.8791699289199992,
3.7520849999999997,
2.845378370655
],
[
4.62500007108,
3.7520849999999997,
2.8453783706550007
],
[
3.7520849999999997,
2.8791699289199997,
6.332489870655001
],
[
3.7520849999999992,
4.62500007108,
6.332489870655001
],
[
2.12361007108,
1.250695,
4.128844629345
],
[
0.3777799289199999,
1.250695,
4.128844629345
],
[
1.2506949999999997,
2.12361007108,
0.6417331293450003
],
[
1.250695,
0.37777992891999995,
0.6417331293450002
]
] |
[
[
5.00278,
0,
3.0633192569191975e-16
],
[
-3.0633192569191975e-16,
5.00278,
3.0633192569191975e-16
],
[
0,
0,
6.974223
]
] |
[
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.511694
| 0
| 0
| 137
| 137
|
[
"B",
"Co",
"Ho"
] |
mp-861618
|
mp-861618
|
BaBiBS4
|
# generated using pymatgen
data_BaBiBS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21798467
_cell_length_b 8.21798467
_cell_length_c 7.73514987
_cell_angle_alpha 80.20841965
_cell_angle_beta 80.20841965
_cell_angle_gamma 44.90099967
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiBS4
_chemical_formula_sum 'Ba2 Bi2 B2 S8'
_cell_volume 362.45384305
_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 0.81859900 0.81859900 0.68876100 1
Ba Ba1 1 0.18140100 0.18140100 0.31123900 1
Bi Bi2 1 0.45402200 0.45402200 0.25894800 1
Bi Bi3 1 0.54597800 0.54597800 0.74105200 1
B B4 1 0.89598000 0.89598000 0.15492800 1
B B5 1 0.10402000 0.10402000 0.84507200 1
S S6 1 0.96510000 0.96510000 0.32031300 1
S S7 1 0.61245600 0.10896200 0.06997800 1
S S8 1 0.10896200 0.61245600 0.06997800 1
S S9 1 0.34246200 0.34246200 0.54705400 1
S S10 1 0.65753800 0.65753800 0.45294600 1
S S11 1 0.89103800 0.38754400 0.93002200 1
S S12 1 0.38754400 0.89103800 0.93002200 1
S S13 1 0.03490000 0.03490000 0.67968700 1
|
# generated using pymatgen
data_BaBiBS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.19028399
_cell_length_b 6.27665200
_cell_length_c 7.73514987
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.60347202
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiBS4
_chemical_formula_sum 'Ba4 Bi4 B4 S16'
_cell_volume 724.90768562
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.68140100 0.50000000 0.68876100 1.0
Ba Ba1 1 0.81859900 0.00000000 0.31123900 1.0
Ba Ba2 1 0.18140100 0.00000000 0.68876100 1.0
Ba Ba3 1 0.31859900 0.50000000 0.31123900 1.0
Bi Bi4 1 0.54597800 0.00000000 0.25894800 1.0
Bi Bi5 1 0.95402200 0.50000000 0.74105200 1.0
Bi Bi6 1 0.04597800 0.50000000 0.25894800 1.0
Bi Bi7 1 0.45402200 0.00000000 0.74105200 1.0
B B8 1 0.60402000 0.50000000 0.15492800 1.0
B B9 1 0.89598000 0.00000000 0.84507200 1.0
B B10 1 0.10402000 0.00000000 0.15492800 1.0
B B11 1 0.39598000 0.50000000 0.84507200 1.0
S S12 1 0.53490000 0.50000000 0.32031300 1.0
S S13 1 0.63929100 0.74825300 0.06997800 1.0
S S14 1 0.63929100 0.25174700 0.06997800 1.0
S S15 1 0.65753800 0.00000000 0.54705400 1.0
S S16 1 0.84246200 0.50000000 0.45294600 1.0
S S17 1 0.86070900 0.24825300 0.93002200 1.0
S S18 1 0.86070900 0.75174700 0.93002200 1.0
S S19 1 0.96510000 0.00000000 0.67968700 1.0
S S20 1 0.03490000 0.00000000 0.32031300 1.0
S S21 1 0.13929100 0.24825300 0.06997800 1.0
S S22 1 0.13929100 0.75174700 0.06997800 1.0
S S23 1 0.15753800 0.50000000 0.54705400 1.0
S S24 1 0.34246200 0.00000000 0.45294600 1.0
S S25 1 0.36070900 0.74825300 0.93002200 1.0
S S26 1 0.36070900 0.25174700 0.93002200 1.0
S S27 1 0.46510000 0.50000000 0.67968700 1.0
|
[
[
0.6779160967974807,
5.2366953409409955,
1.640641864106022
],
[
4.579470274782177,
2.366370658645212,
2.8649069794679973
],
[
3.0264344444830154,
1.968798734460849,
-0.8936342495753292
],
[
2.2309519270966436,
5.6342672651253585,
5.399183093149348
],
[
0.5192019337389235,
1.1779278091838918,
1.2565337103528775
],
[
4.738184437840735,
6.425138190402316,
3.2490151332211403
],
[
0.028344567837230487,
2.4353608795254567,
0.06859740435938795
],
[
5.1308238978075265,
0.5320473525190438,
0.06154583149715081
],
[
2.210083746766778,
0.5320473525190438,
1.2684007864218407
],
[
3.5169856648055466,
4.159287667337634,
0.29356114577146636
],
[
1.7404007067741116,
3.443778332248575,
4.211987697802552
],
[
3.0473026248128803,
7.071018647067164,
3.237148057152179
],
[
0.12656247377213178,
7.071018647067164,
4.444003012076867
],
[
5.229041803742427,
5.167705120060751,
4.436951439214631
]
] |
[
[
5.800943310229612,
0,
-2.3969599536929733
],
[
-0.5435569386499537,
7.603065999586208,
-1.3154758727330087
],
[
0,
0,
8.21798467
]
] |
[
56,
56,
83,
83,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.220684
| 1.94
| 0.005593
| 12
| 12
|
[
"B",
"Ba",
"Bi",
"S"
] |
mp-753807
|
mp-753807
|
ZnNi9O10
|
# generated using pymatgen
data_ZnNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19347400
_cell_length_b 5.99482744
_cell_length_c 6.71378981
_cell_angle_alpha 102.91345663
_cell_angle_beta 97.48037993
_cell_angle_gamma 106.77088247
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi9O10
_chemical_formula_sum 'Zn1 Ni9 O10'
_cell_volume 190.78341190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.00000000 0.50000000 0.00000000 1
Ni Ni2 1 0.40027800 0.79946600 0.79939800 1
Ni Ni3 1 0.40024200 0.30019900 0.79908700 1
Ni Ni4 1 0.20033300 0.40068400 0.40124300 1
Ni Ni5 1 0.79966700 0.59931600 0.59875700 1
Ni Ni6 1 0.79946700 0.10017200 0.59970200 1
Ni Ni7 1 0.20053300 0.89982800 0.40029800 1
Ni Ni8 1 0.59975800 0.69980100 0.20091300 1
Ni Ni9 1 0.59972200 0.20053400 0.20060200 1
O O10 1 0.69615700 0.15153200 0.89929000 1
O O11 1 0.09920600 0.45032200 0.70047400 1
O O12 1 0.69659400 0.64597700 0.89845400 1
O O13 1 0.10059200 0.94893300 0.69617500 1
O O14 1 0.50006100 0.25002400 0.49893200 1
O O15 1 0.49993900 0.74997600 0.50106800 1
O O16 1 0.30340600 0.35402300 0.10154600 1
O O17 1 0.90079400 0.54967800 0.29952600 1
O O18 1 0.89940800 0.05106700 0.30382500 1
O O19 1 0.30384300 0.84846800 0.10071000 1
|
# generated using pymatgen
data_ZnNi9O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19347400
_cell_length_b 5.99482744
_cell_length_c 6.71378981
_cell_angle_alpha 102.91345663
_cell_angle_beta 97.48037993
_cell_angle_gamma 106.77088247
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi9O10
_chemical_formula_sum 'Zn1 Ni9 O10'
_cell_volume 190.78341208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.40027800 0.79946600 0.79939800 1.0
Ni Ni3 1 0.40024200 0.30019900 0.79908700 1.0
Ni Ni4 1 0.20033300 0.40068400 0.40124300 1.0
Ni Ni5 1 0.79966700 0.59931600 0.59875700 1.0
Ni Ni6 1 0.79946700 0.10017200 0.59970200 1.0
Ni Ni7 1 0.20053300 0.89982800 0.40029800 1.0
Ni Ni8 1 0.59975800 0.69980100 0.20091300 1.0
Ni Ni9 1 0.59972200 0.20053400 0.20060200 1.0
O O10 1 0.69615700 0.15153200 0.89929000 1.0
O O11 1 0.09920600 0.45032200 0.70047400 1.0
O O12 1 0.69659400 0.64597700 0.89845400 1.0
O O13 1 0.10059200 0.94893300 0.69617500 1.0
O O14 1 0.50006100 0.25002400 0.49893200 1.0
O O15 1 0.49993900 0.74997600 0.50106800 1.0
O O16 1 0.30340600 0.35402300 0.10154600 1.0
O O17 1 0.90079400 0.54967800 0.29952600 1.0
O O18 1 0.89940800 0.05106700 0.30382500 1.0
O O19 1 0.30384300 0.84846800 0.10071000 1.0
|
[
[
0,
0,
0
],
[
-0.9602686050613307,
2.759286488897358,
-0.6698591547230612
],
[
0.5257372729250609,
4.41191146426563,
4.025294493180264
],
[
1.4844127503135567,
1.656670089360996,
4.692107986112424
],
[
0.2620411649139281,
2.211203895034698,
2.0216080984444447
],
[
2.9666965642630587,
3.307369082760018,
2.6763422678615787
],
[
3.9242913344846646,
0.5528064923316522,
3.3515343793090535
],
[
-0.6955536053076778,
4.965766485463064,
1.3464159869969694
],
[
1.7443249788634299,
3.86190288843372,
0.005842380193599567
],
[
2.703000456251926,
1.1066615135290856,
0.6726558731257598
],
[
3.293680949393718,
0.836240400471189,
5.363947382913326
],
[
-0.35402118790869624,
2.485134820506472,
4.0324553015793505
],
[
2.346331161683093,
3.5648712164768974,
4.695622170182412
],
[
-1.3044852717192974,
5.236756011537674,
3.334657329302852
],
[
2.0947711799974127,
1.3797756902001463,
2.6766610363688463
],
[
1.1339665491795738,
4.13879728759457,
2.0212893299371766
],
[
0.882406567493894,
1.9537017613178187,
0.0023281961236109308
],
[
3.582758917085683,
3.033438157288244,
0.6654950647266727
],
[
4.533223000896284,
0.2818169662570428,
1.363293037003171
],
[
-0.0649432202167314,
4.682332577323527,
-0.6659970166073034
]
] |
[
[
5.149274939299648,
0,
-0.676121134247854
],
[
-1.9205372101226614,
5.518572977794716,
-1.3397183094461225
],
[
0,
0,
6.71378981
]
] |
[
30,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.228247
| 2.0776
| 0.04712
| 2
| 2
|
[
"Ni",
"O",
"Zn"
] |
mp-760417
|
mp-760417
|
Rb4I2O
|
# generated using pymatgen
data_Rb4I2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11079707
_cell_length_b 10.11079707
_cell_length_c 10.11079707
_cell_angle_alpha 147.51818402
_cell_angle_beta 147.51818402
_cell_angle_gamma 46.59713406
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4I2O
_chemical_formula_sum 'Rb4 I2 O1'
_cell_volume 297.02097612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Rb Rb1 1 0.14670600 0.14670600 0.00000000 1
Rb Rb2 1 0.85329400 0.85329400 0.00000000 1
Rb Rb3 1 0.00000000 0.50000000 0.50000000 1
I I4 1 0.35490900 0.35490900 0.00000000 1
I I5 1 0.64509100 0.64509100 0.00000000 1
O O6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Rb4I2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65550800
_cell_length_b 5.65550800
_cell_length_c 18.57265000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4I2O
_chemical_formula_sum 'Rb8 I4 O2'
_cell_volume 594.04195231
_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 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.85329400 1.0
Rb Rb2 1 0.50000000 0.50000000 0.64670600 1.0
Rb Rb3 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb4 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb5 1 0.50000000 0.50000000 0.35329400 1.0
Rb Rb6 1 0.00000000 0.00000000 0.14670600 1.0
Rb Rb7 1 0.50000000 0.00000000 0.50000000 1.0
I I8 1 0.00000000 0.00000000 0.64509100 1.0
I I9 1 0.50000000 0.50000000 0.85490900 1.0
I I10 1 0.50000000 0.50000000 0.14509100 1.0
I I11 1 0.00000000 0.00000000 0.35490900 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.7149103476186087,
1.2645598186779944e-17,
-0.7908568070096869
],
[
0.728991727109069,
0.7937141352559023,
2.5025354350530185
],
[
4.240073799243425,
4.616522223556295,
4.444834407363776
],
[
-0.23037758444236164,
2.705118179406099,
-0.790856806781916
],
[
1.7635660768922374,
1.9201415758696783,
6.054096960718931
],
[
3.2054994494602567,
3.4900947829425193,
0.8932728816978615
],
[
0,
0,
0
]
] |
[
[
5.429820695237217,
0,
-1.5817136140193737
],
[
-0.4607551688847233,
5.410236358812198,
-1.5817136135638323
],
[
0,
0,
10.11079707
]
] |
[
37,
37,
37,
37,
53,
53,
8
] |
[
1,
1,
1
] | -1.49793
| 0.9202
| 0
| 139
| 139
|
[
"Rb",
"I",
"O"
] |
mp-1114081
|
mp-1114081
|
Rb2GaHgF6
|
# generated using pymatgen
data_Rb2GaHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37980447
_cell_length_b 6.37980447
_cell_length_c 6.37980447
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2GaHgF6
_chemical_formula_sum 'Rb2 Ga1 Hg1 F6'
_cell_volume 183.61455601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.21460100 0.21460100 0.78539900 1
F F5 1 0.21460100 0.78539900 0.78539900 1
F F6 1 0.78539900 0.78539900 0.21460100 1
F F7 1 0.21460100 0.78539900 0.21460100 1
F F8 1 0.78539900 0.21460100 0.78539900 1
F F9 1 0.78539900 0.21460100 0.21460100 1
|
# generated using pymatgen
data_Rb2GaHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02240601
_cell_length_b 9.02240601
_cell_length_c 9.02240601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2GaHgF6
_chemical_formula_sum 'Rb8 Ga4 Hg4 F24'
_cell_volume 734.45822568
_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 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 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 0.71460100 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.78539900 0.00000000 1.0
F F18 1 0.78539900 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71460100 1.0
F F20 1 0.00000000 0.50000000 0.28539900 1.0
F F21 1 0.00000000 0.21460100 0.00000000 1.0
F F22 1 0.71460100 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.28539900 0.50000000 1.0
F F24 1 0.78539900 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21460100 1.0
F F26 1 0.00000000 0.00000000 0.78539900 1.0
F F27 1 0.00000000 0.71460100 0.50000000 1.0
F F28 1 0.21460100 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.78539900 0.50000000 1.0
F F30 1 0.28539900 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21460100 1.0
F F32 1 0.50000000 0.50000000 0.78539900 1.0
F F33 1 0.50000000 0.21460100 0.50000000 1.0
F F34 1 0.21460100 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.28539900 0.00000000 1.0
F F36 1 0.28539900 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71460100 1.0
F F38 1 0.50000000 0.00000000 0.28539900 1.0
F F39 1 0.50000000 0.71460100 0.00000000 1.0
|
[
[
5.5250727421975165,
3.906816402556818,
9.569706705
],
[
1.8416909140658408,
1.302272134185605,
3.189902235000002
],
[
0,
0,
0
],
[
3.6833818281316772,
2.6045442683712117,
6.379804470000002
],
[
1.5809148473977725,
1.1178756090734612,
6.379804470000001
],
[
4.734615318498631,
1.1178756090734612,
8.200594285933532
],
[
5.785848808865583,
4.091212927668963,
6.379804470000002
],
[
2.6321483377647246,
4.091212927668963,
8.200594285933532
],
[
4.734615318498631,
1.1178756090734607,
4.5590146540664716
],
[
2.632148337764724,
4.091212927668963,
4.559014654066472
]
] |
[
[
5.525072742197517,
0,
3.1899022349999995
],
[
1.8416909140658377,
5.209088536742424,
3.189902235000001
],
[
0,
0,
6.37980447
]
] |
[
37,
37,
31,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.625665
| 0
| 0.073603
| 225
| 225
|
[
"F",
"Ga",
"Hg",
"Rb"
] |
mp-1001016
|
mp-1001016
|
Sc2ZnSe4
|
# generated using pymatgen
data_Sc2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82759711
_cell_length_b 7.82759711
_cell_length_c 7.82759711
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnSe4
_chemical_formula_sum 'Sc4 Zn2 Se8'
_cell_volume 339.13326852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.12500000 0.62500000 0.62500000 1
Sc Sc1 1 0.62500000 0.12500000 0.62500000 1
Sc Sc2 1 0.62500000 0.62500000 0.12500000 1
Sc Sc3 1 0.62500000 0.62500000 0.62500000 1
Zn Zn4 1 0.25000000 0.25000000 0.25000000 1
Zn Zn5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.86084800 0.37971700 0.37971700 1
Se Se7 1 0.37971700 0.86084800 0.37971700 1
Se Se8 1 0.37971700 0.37971700 0.86084800 1
Se Se9 1 0.37971700 0.37971700 0.37971700 1
Se Se10 1 0.38915200 0.87028300 0.87028300 1
Se Se11 1 0.87028300 0.38915200 0.87028300 1
Se Se12 1 0.87028300 0.87028300 0.38915200 1
Se Se13 1 0.87028300 0.87028300 0.87028300 1
|
# generated using pymatgen
data_Sc2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06989399
_cell_length_b 11.06989399
_cell_length_c 11.06989399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnSe4
_chemical_formula_sum 'Sc16 Zn8 Se32'
_cell_volume 1356.53307180
_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
Sc Sc0 1 0.37500000 0.62500000 0.87500000 1.0
Sc Sc1 1 0.37500000 0.37500000 0.12500000 1.0
Sc Sc2 1 0.12500000 0.87500000 0.87500000 1.0
Sc Sc3 1 0.12500000 0.12500000 0.12500000 1.0
Sc Sc4 1 0.37500000 0.12500000 0.37500000 1.0
Sc Sc5 1 0.37500000 0.87500000 0.62500000 1.0
Sc Sc6 1 0.12500000 0.37500000 0.37500000 1.0
Sc Sc7 1 0.12500000 0.62500000 0.62500000 1.0
Sc Sc8 1 0.87500000 0.62500000 0.37500000 1.0
Sc Sc9 1 0.87500000 0.37500000 0.62500000 1.0
Sc Sc10 1 0.62500000 0.87500000 0.37500000 1.0
Sc Sc11 1 0.62500000 0.12500000 0.62500000 1.0
Sc Sc12 1 0.87500000 0.12500000 0.87500000 1.0
Sc Sc13 1 0.87500000 0.87500000 0.12500000 1.0
Sc Sc14 1 0.62500000 0.37500000 0.87500000 1.0
Sc Sc15 1 0.62500000 0.62500000 0.12500000 1.0
Zn Zn16 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn17 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn18 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn19 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn20 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn21 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn22 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn23 1 0.00000000 0.50000000 0.00000000 1.0
Se Se24 1 0.12028267 0.87971733 0.12028267 1.0
Se Se25 1 0.12028267 0.12028267 0.87971733 1.0
Se Se26 1 0.37971733 0.62028267 0.12028267 1.0
Se Se27 1 0.37971733 0.37971733 0.87971733 1.0
Se Se28 1 0.12971733 0.37028267 0.12971733 1.0
Se Se29 1 0.12971733 0.12971733 0.37028267 1.0
Se Se30 1 0.37028267 0.12971733 0.12971733 1.0
Se Se31 1 0.37028267 0.37028267 0.37028267 1.0
Se Se32 1 0.12028267 0.37971733 0.62028267 1.0
Se Se33 1 0.12028267 0.62028267 0.37971733 1.0
Se Se34 1 0.37971733 0.12028267 0.62028267 1.0
Se Se35 1 0.37971733 0.87971733 0.37971733 1.0
Se Se36 1 0.12971733 0.87028267 0.62971733 1.0
Se Se37 1 0.12971733 0.62971733 0.87028267 1.0
Se Se38 1 0.37028267 0.62971733 0.62971733 1.0
Se Se39 1 0.37028267 0.87028267 0.87028267 1.0
Se Se40 1 0.62028267 0.87971733 0.62028267 1.0
Se Se41 1 0.62028267 0.12028267 0.37971733 1.0
Se Se42 1 0.87971733 0.62028267 0.62028267 1.0
Se Se43 1 0.87971733 0.37971733 0.37971733 1.0
Se Se44 1 0.62971733 0.37028267 0.62971733 1.0
Se Se45 1 0.62971733 0.12971733 0.87028267 1.0
Se Se46 1 0.87028267 0.12971733 0.62971733 1.0
Se Se47 1 0.87028267 0.37028267 0.87028267 1.0
Se Se48 1 0.62028267 0.37971733 0.12028267 1.0
Se Se49 1 0.62028267 0.62028267 0.87971733 1.0
Se Se50 1 0.87971733 0.12028267 0.12028267 1.0
Se Se51 1 0.87971733 0.87971733 0.87971733 1.0
Se Se52 1 0.62971733 0.87028267 0.12971733 1.0
Se Se53 1 0.62971733 0.62971733 0.37028267 1.0
Se Se54 1 0.87028267 0.62971733 0.12971733 1.0
Se Se55 1 0.87028267 0.87028267 0.37028267 1.0
|
[
[
3.3894489739248272,
2.3967023539480317,
9.784496387499999
],
[
3.389448973924827,
2.396702353948031,
5.870697832499999
],
[
4.519265298566435,
5.592305492545407,
7.827597109999998
],
[
6.778897947849654,
2.3967023539480317,
7.827597109999998
],
[
6.778897947849654,
4.793404707896062,
11.741395664999999
],
[
0,
0,
0
],
[
5.6064400954834195,
3.964356603237191,
5.944547297434294
],
[
5.606440095483421,
3.964356603237191,
9.710646922565704
],
[
4.519260779301138,
0.8893491358842034,
7.8275971099999975
],
[
2.344902146936569,
3.96435660323719,
7.8275971099999975
],
[
1.1724578523662326,
0.8290481046588711,
5.796848367565705
],
[
1.1724578523662328,
0.8290481046588718,
2.0307487424342945
],
[
2.259637168548516,
3.904055572011859,
3.9137985549999987
],
[
4.433995800913085,
0.8290481046588718,
3.9137985549999987
]
] |
[
[
6.778897947849655,
0,
3.913798554999999
],
[
2.259632649283217,
6.391206277194749,
3.9137985549999987
],
[
0,
0,
7.827597109999999
]
] |
[
21,
21,
21,
21,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.673913
| 0.1396
| 0.018996
| 227
| 227
|
[
"Sc",
"Se",
"Zn"
] |
mp-1222503
|
mp-1222503
|
LiEu(WO4)2
|
# generated using pymatgen
data_LiEu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32080800
_cell_length_b 5.32080800
_cell_length_c 6.79161385
_cell_angle_alpha 66.93848956
_cell_angle_beta 66.93848956
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu(WO4)2
_chemical_formula_sum 'Li1 Eu1 W2 O8'
_cell_volume 160.07737422
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.12500000 0.25000000 1
Eu Eu1 1 0.12500000 0.87500000 0.75000000 1
W W2 1 0.37500000 0.62500000 0.25000000 1
W W3 1 0.62500000 0.37500000 0.75000000 1
O O4 1 0.44225300 0.77602400 0.42856300 1
O O5 1 0.12918500 0.29541400 0.42856300 1
O O6 1 0.77980600 0.12833300 0.92477900 1
O O7 1 0.29541500 0.44688800 0.92477900 1
O O8 1 0.55311200 0.22019400 0.57522100 1
O O9 1 0.87166700 0.70458500 0.57522100 1
O O10 1 0.22397600 0.87081500 0.07143700 1
O O11 1 0.70458600 0.55774700 0.07143700 1
|
# generated using pymatgen
data_LiEu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32080800
_cell_length_b 5.32080800
_cell_length_c 11.30849400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu(WO4)2
_chemical_formula_sum 'Li2 Eu2 W4 O16'
_cell_volume 320.15474850
_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 0.00000000 0.25000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu3 1 0.00000000 0.00000000 0.00000000 1.0
W W4 1 0.00000000 0.50000000 0.25000000 1.0
W W5 1 0.00000000 0.00000000 0.50000000 1.0
W W6 1 0.50000000 0.00000000 0.75000000 1.0
W W7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.75969450 0.65653450 0.33928150 1.0
O O9 1 0.24030550 0.34346550 0.33928150 1.0
O O10 1 0.15927750 0.24219550 0.58738950 1.0
O O11 1 0.84072250 0.75780450 0.58738950 1.0
O O12 1 0.24219550 0.84072250 0.41261050 1.0
O O13 1 0.75780450 0.15927750 0.41261050 1.0
O O14 1 0.84346550 0.25969450 0.16071850 1.0
O O15 1 0.15653450 0.74030550 0.16071850 1.0
O O16 1 0.25969450 0.15653450 0.83928150 1.0
O O17 1 0.74030550 0.84346550 0.83928150 1.0
O O18 1 0.65927750 0.74219550 0.08738950 1.0
O O19 1 0.34072250 0.25780450 0.08738950 1.0
O O20 1 0.74219550 0.34072250 0.91261050 1.0
O O21 1 0.25780450 0.65927750 0.91261050 1.0
O O22 1 0.34346550 0.75969450 0.66071850 1.0
O O23 1 0.65653450 0.24030550 0.66071850 1.0
|
[
[
3.7290464294926817,
3.009065045435064,
1.967317077028444
],
[
0.2791899667057177,
1.805439027261038,
0.6557726204295712
],
[
1.7249282313934822,
0.6018130090870127,
4.051578761169326
],
[
2.2833081648049167,
4.212691063609089,
-1.4284890637113108
],
[
1.4592751026543826,
3.8295191279754253,
1.3013594508525883
],
[
0.38750609619493653,
1.3289138576577961,
3.036419602098992
],
[
2.9773851864675773,
4.558796132387068,
-3.088010086982169
],
[
0.8886755940510971,
3.02511178750936,
-1.4144603746894
],
[
2.526271986698834,
0.984975315712532,
1.3056955078275057
],
[
3.628258223278489,
3.467376946131296,
-0.43292040112056607
],
[
1.045252555766334,
0.2780279811900551,
5.7192539340936035
],
[
3.1203208396819453,
1.7852951422208785,
4.065021157751504
]
] |
[
[
4.895594727474728,
0,
-2.0842624684011484
],
[
-0.8873583312763287,
4.814504072696102,
-2.084260899880615
],
[
0,
0,
6.791613065739778
]
] |
[
3,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.404682
| 0
| 0.066592
| 82
| 82
|
[
"Eu",
"Li",
"O",
"W"
] |
mp-753088
|
mp-753088
|
Ce5Gd2O13
|
# generated using pymatgen
data_Ce5Gd2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84417329
_cell_length_b 3.84417329
_cell_length_c 22.41177955
_cell_angle_alpha 94.91986378
_cell_angle_beta 94.91986378
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Gd2O13
_chemical_formula_sum 'Ce5 Gd2 O13'
_cell_volume 285.41239740
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42822800 0.42822800 0.28468400 1
Ce Ce1 1 0.85652500 0.85652500 0.56957500 1
Ce Ce2 1 0.14228600 0.14228600 0.42685800 1
Ce Ce3 1 0.57078400 0.57078400 0.71235200 1
Ce Ce4 1 0.28476000 0.28476000 0.85427900 1
Gd Gd5 1 0.71639100 0.71639100 0.14917200 1
Gd Gd6 1 0.99888800 0.99888800 0.99666300 1
O O7 1 0.75070100 0.75070100 0.25210400 1
O O8 1 0.39345900 0.39345900 0.18037500 1
O O9 1 0.03102100 0.03102100 0.09306300 1
O O10 1 0.82170000 0.82170000 0.46509800 1
O O11 1 0.10757700 0.10757700 0.32273200 1
O O12 1 0.46456300 0.46456300 0.39368900 1
O O13 1 0.53597200 0.53597200 0.60791600 1
O O14 1 0.89307100 0.89307100 0.67921300 1
O O15 1 0.17880200 0.17880200 0.53640500 1
O O16 1 0.96364900 0.96364900 0.89094800 1
O O17 1 0.60707900 0.60707900 0.82123700 1
O O18 1 0.25025500 0.25025500 0.75076500 1
O O19 1 0.32572000 0.32572000 0.97716000 1
|
# generated using pymatgen
data_Ce5Gd2O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84417329
_cell_length_b 3.84417329
_cell_length_c 66.90484107
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Gd2O13
_chemical_formula_sum 'Ce15 Gd6 O39'
_cell_volume 856.23719314
_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 0.00000000 0.57177167 1.0
Ce Ce1 1 0.66666667 0.33333333 0.47680800 1.0
Ce Ce2 1 0.33333333 0.66666667 0.52438033 1.0
Ce Ce3 1 0.00000000 0.00000000 0.42921567 1.0
Ce Ce4 1 0.33333333 0.66666667 0.38190667 1.0
Ce Ce5 1 0.66666667 0.33333333 0.90510500 1.0
Ce Ce6 1 0.33333333 0.66666667 0.81014133 1.0
Ce Ce7 1 0.00000000 0.00000000 0.85771367 1.0
Ce Ce8 1 0.66666667 0.33333333 0.76254900 1.0
Ce Ce9 1 0.00000000 0.00000000 0.71524000 1.0
Ce Ce10 1 0.33333333 0.66666667 0.23843833 1.0
Ce Ce11 1 0.00000000 0.00000000 0.14347467 1.0
Ce Ce12 1 0.66666667 0.33333333 0.19104700 1.0
Ce Ce13 1 0.33333333 0.66666667 0.09588233 1.0
Ce Ce14 1 0.66666667 0.33333333 0.04857333 1.0
Gd Gd15 1 0.66666667 0.33333333 0.61694233 1.0
Gd Gd16 1 0.66666667 0.33333333 0.33444533 1.0
Gd Gd17 1 0.33333333 0.66666667 0.95027567 1.0
Gd Gd18 1 0.33333333 0.66666667 0.66777867 1.0
Gd Gd19 1 0.00000000 0.00000000 0.28360900 1.0
Gd Gd20 1 0.00000000 0.00000000 0.00111200 1.0
O O21 1 0.66666667 0.33333333 0.58263167 1.0
O O22 1 0.00000000 0.00000000 0.60654133 1.0
O O23 1 0.33333333 0.66666667 0.63564533 1.0
O O24 1 0.66666667 0.33333333 0.51163367 1.0
O O25 1 0.33333333 0.66666667 0.55908900 1.0
O O26 1 0.00000000 0.00000000 0.53543667 1.0
O O27 1 0.00000000 0.00000000 0.46402767 1.0
O O28 1 0.66666667 0.33333333 0.44026200 1.0
O O29 1 0.33333333 0.66666667 0.48786467 1.0
O O30 1 0.66666667 0.33333333 0.36968367 1.0
O O31 1 0.00000000 0.00000000 0.39292067 1.0
O O32 1 0.33333333 0.66666667 0.41641133 1.0
O O33 1 0.33333333 0.66666667 0.34094633 1.0
O O34 1 0.33333333 0.66666667 0.91596500 1.0
O O35 1 0.66666667 0.33333333 0.93987467 1.0
O O36 1 0.00000000 0.00000000 0.96897867 1.0
O O37 1 0.33333333 0.66666667 0.84496700 1.0
O O38 1 0.00000000 0.00000000 0.89242233 1.0
O O39 1 0.66666667 0.33333333 0.86877000 1.0
O O40 1 0.66666667 0.33333333 0.79736100 1.0
O O41 1 0.33333333 0.66666667 0.77359533 1.0
O O42 1 0.00000000 0.00000000 0.82119800 1.0
O O43 1 0.33333333 0.66666667 0.70301700 1.0
O O44 1 0.66666667 0.33333333 0.72625400 1.0
O O45 1 0.00000000 0.00000000 0.74974467 1.0
O O46 1 0.00000000 0.00000000 0.67427967 1.0
O O47 1 0.00000000 0.00000000 0.24929833 1.0
O O48 1 0.33333333 0.66666667 0.27320800 1.0
O O49 1 0.66666667 0.33333333 0.30231200 1.0
O O50 1 0.00000000 0.00000000 0.17830033 1.0
O O51 1 0.66666667 0.33333333 0.22575567 1.0
O O52 1 0.33333333 0.66666667 0.20210333 1.0
O O53 1 0.33333333 0.66666667 0.13069433 1.0
O O54 1 0.00000000 0.00000000 0.10692867 1.0
O O55 1 0.66666667 0.33333333 0.15453133 1.0
O O56 1 0.00000000 0.00000000 0.03635033 1.0
O O57 1 0.33333333 0.66666667 0.05958733 1.0
O O58 1 0.66666667 0.33333333 0.08307800 1.0
O O59 1 0.66666667 0.33333333 0.00761300 1.0
|
[
[
2.4540998524030546,
1.4238743127137388,
16.313865448822597
],
[
4.908595131751138,
2.847978053039818,
10.211357605848926
],
[
0.8154162072517933,
0.4731063369485111,
12.938951358355764
],
[
3.2710633824832214,
1.897878409884451,
6.823061745801669
],
[
1.6319098096581586,
0.9468377810147032,
3.453629296495455
],
[
4.105511660524012,
2.3820271975660354,
19.540936726003675
],
[
5.724452612550283,
3.321340417903549,
0.7334254764434853
],
[
4.3021362762332815,
2.4961092465427677,
17.256670438243503
],
[
2.25484478788555,
1.308266071359264,
18.628690105923145
],
[
0.1777759313295608,
0.10314599945518017,
20.346526444754254
],
[
4.709019141017379,
2.7321836095651837,
12.529910517160937
],
[
0.6165049922517057,
0.35769759786563676,
15.249714222033951
],
[
2.6623293893251265,
1.5446895633569797,
13.894827649296339
],
[
3.0715618924782357,
1.7821271919019959,
9.140704345969775
],
[
5.118033872809457,
2.9694948866715194,
7.7782722770616255
],
[
1.0246830235514048,
0.5945234194444124,
10.507885720389863
],
[
5.52250406014635,
3.2041694087548724,
3.079451191414889
],
[
3.479063686393683,
2.0185606590132914,
4.406686984997886
],
[
1.4341676830172863,
0.8321073496552694,
5.750810662689032
],
[
1.8666444135477431,
1.0830313317604618,
0.7266552329037267
]
] |
[
[
3.830009907351479,
0,
0.3296852940895937
],
[
1.9008153829215872,
3.325037860003874,
0.3296852940895937
],
[
0,
0,
22.41177955
]
] |
[
58,
58,
58,
58,
58,
64,
64,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.885702
| 1.2624
| 0.034498
| 160
| 160
|
[
"Ce",
"Gd",
"O"
] |
mp-865988
|
mp-865988
|
LuCdHg2
|
# generated using pymatgen
data_LuCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05916234
_cell_length_b 5.05916234
_cell_length_c 5.05916234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCdHg2
_chemical_formula_sum 'Lu1 Cd1 Hg2'
_cell_volume 91.56317618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 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_LuCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15473600
_cell_length_b 7.15473600
_cell_length_c 7.15473600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCdHg2
_chemical_formula_sum 'Lu4 Cd4 Hg8'
_cell_volume 366.25270401
_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 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 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
],
[
2.920908738873016,
2.065394376484156,
5.059162339999999
],
[
4.381363108309524,
3.0980915647262344,
7.58874351
],
[
1.4604543694365077,
1.0326971882420768,
2.5295811699999997
]
] |
[
[
4.381363108309524,
0,
2.52958117
],
[
1.4604543694365082,
4.1307887529683125,
2.52958117
],
[
0,
0,
5.059162339999999
]
] |
[
71,
48,
80,
80
] |
[
1,
1,
1
] | -0.308
| 0
| 0
| 225
| 225
|
[
"Cd",
"Hg",
"Lu"
] |
mp-850190
|
mp-850190
|
Li4Ti(TeO4)3
|
# generated using pymatgen
data_Li4Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81761100
_cell_length_b 5.06557500
_cell_length_c 5.21258170
_cell_angle_alpha 86.27492922
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ti(TeO4)3
_chemical_formula_sum 'Li4 Ti1 Te3 O12'
_cell_volume 232.33468455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30406700 0.00000000 0.00000000 1
Li Li1 1 0.13187700 0.50000000 0.00000000 1
Li Li2 1 0.69648000 0.00000000 0.50000000 1
Li Li3 1 0.82896800 0.50000000 0.50000000 1
Ti Ti4 1 0.89518500 0.00000000 0.00000000 1
Te Te5 1 0.59854100 0.50000000 0.00000000 1
Te Te6 1 0.07918100 0.00000000 0.50000000 1
Te Te7 1 0.39625800 0.50000000 0.50000000 1
O O8 1 0.74912500 0.26562500 0.86325300 1
O O9 1 0.43911600 0.28370600 0.85263500 1
O O10 1 0.05866300 0.20896700 0.80003300 1
O O11 1 0.57857600 0.70251000 0.66737300 1
O O12 1 0.91169000 0.80356500 0.68507500 1
O O13 1 0.22701300 0.78312300 0.68847300 1
O O14 1 0.22701300 0.21687700 0.31152700 1
O O15 1 0.91169000 0.19643500 0.31492500 1
O O16 1 0.57857600 0.29749000 0.33262700 1
O O17 1 0.05866300 0.79103300 0.19996700 1
O O18 1 0.43911600 0.71629400 0.14736500 1
O O19 1 0.74912500 0.73437500 0.13674700 1
|
# generated using pymatgen
data_Li4Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06557500
_cell_length_b 8.81761100
_cell_length_c 5.21258170
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.72507078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Ti(TeO4)3
_chemical_formula_sum 'Li4 Ti1 Te3 O12'
_cell_volume 232.33468469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69593300 0.00000000 1.0
Li Li1 1 0.50000000 0.86812300 0.00000000 1.0
Li Li2 1 0.00000000 0.30352000 0.50000000 1.0
Li Li3 1 0.50000000 0.17103200 0.50000000 1.0
Ti Ti4 1 0.00000000 0.10481500 0.00000000 1.0
Te Te5 1 0.50000000 0.40145900 0.00000000 1.0
Te Te6 1 0.00000000 0.92081900 0.50000000 1.0
Te Te7 1 0.50000000 0.60374200 0.50000000 1.0
O O8 1 0.73437500 0.25087500 0.86325300 1.0
O O9 1 0.71629400 0.56088400 0.85263500 1.0
O O10 1 0.79103300 0.94133700 0.80003300 1.0
O O11 1 0.29749000 0.42142400 0.66737300 1.0
O O12 1 0.19643500 0.08831000 0.68507500 1.0
O O13 1 0.21687700 0.77298700 0.68847300 1.0
O O14 1 0.78312300 0.77298700 0.31152700 1.0
O O15 1 0.80356500 0.08831000 0.31492500 1.0
O O16 1 0.70251000 0.42142400 0.33262700 1.0
O O17 1 0.20896700 0.94133700 0.19996700 1.0
O O18 1 0.28370600 0.56088400 0.14736500 1.0
O O19 1 0.26562500 0.25087500 0.13674700 1.0
|
[
[
-0.33865599976755045,
5.201569003002492,
6.136466476063
],
[
2.5327875,
2.0844495454489744e-17,
7.654770914153
],
[
-0.16932799988377523,
2.600784501501246,
2.6763212907200002
],
[
2.3634595001162246,
2.6007845015012454,
1.5080936445520008
],
[
-5.048140709249527e-34,
7.753665151082724e-33,
0.9242178969649999
],
[
2.5327875,
1.7464971409056776e-17,
3.539909294449
],
[
-0.1693279998837752,
2.6007845015012454,
8.119423743409
],
[
2.3634595001162246,
2.600784501501246,
5.323562100362
],
[
3.4276858328576627,
4.49027004654891,
2.212118159625
],
[
3.339691020688195,
4.435039786875029,
4.9456569281239995
],
[
3.7361010135129673,
4.161426854179092,
8.300343485907
],
[
1.2809480362171313,
3.471386710240782,
3.715952898064
],
[
0.7630514660842456,
3.563464884731932,
0.7786832274100002
],
[
0.865451197147035,
3.5811398162041344,
6.815898674057
],
[
3.8614678030854144,
1.620429186798357,
6.815898674057001
],
[
3.963867534148205,
1.6381041182705598,
0.7786832274100003
],
[
3.4459709640153187,
1.7301822927617099,
3.715952898064
],
[
0.990817986719483,
1.0401421488233993,
8.300343485907
],
[
1.387227979544255,
0.7665292161274622,
4.9456569281239995
],
[
1.2992331673747874,
0.7112989564535818,
2.2121181596249997
]
] |
[
[
5.065575,
0,
3.1017701047954267e-16
],
[
-0.33865599976755045,
5.201569003002492,
3.1917857470995345e-16
],
[
0,
0,
8.817611
]
] |
[
3,
3,
3,
3,
22,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.085946
| 1.6475
| 0.029828
| 3
| 3
|
[
"Li",
"O",
"Te",
"Ti"
] |
mp-867372
|
mp-867372
|
ThCdAg2
|
# generated using pymatgen
data_ThCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07481769
_cell_length_b 5.07481769
_cell_length_c 5.07481769
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCdAg2
_chemical_formula_sum 'Th1 Cd1 Ag2'
_cell_volume 92.41582327
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ThCdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17687600
_cell_length_b 7.17687600
_cell_length_c 7.17687600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCdAg2
_chemical_formula_sum 'Th4 Cd4 Ag8'
_cell_volume 369.66329368
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
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
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.9299473594097747,
2.0717856463582702,
5.07481769
],
[
4.394921039114662,
3.1076784695374053,
7.6122265350000005
],
[
1.4649736797048891,
1.0358928231791347,
2.5374088450000003
]
] |
[
[
4.394921039114662,
0,
2.5374088450000003
],
[
1.4649736797048873,
4.1435712927165405,
2.5374088450000003
],
[
0,
0,
5.07481769
]
] |
[
90,
48,
47,
47
] |
[
1,
1,
1
] | -0.158782
| 0
| 0
| 225
| 225
|
[
"Th",
"Cd",
"Ag"
] |
mp-1225556
|
mp-1225556
|
Er2Fe3Cu
|
# generated using pymatgen
data_Er2Fe3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16736980
_cell_length_b 5.16736980
_cell_length_c 5.16736978
_cell_angle_alpha 58.51599571
_cell_angle_beta 58.51599571
_cell_angle_gamma 58.51599678
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Fe3Cu
_chemical_formula_sum 'Er2 Fe3 Cu1'
_cell_volume 94.25308273
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12267300 0.12267300 0.12267300 1
Er Er1 1 0.87732700 0.87732700 0.87732700 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er2Fe3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05103196
_cell_length_b 5.05103196
_cell_length_c 12.79752414
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Fe3Cu
_chemical_formula_sum 'Er6 Fe9 Cu3'
_cell_volume 282.75925049
_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 0.00000000 0.00000000 0.12267300 1.0
Er Er1 1 0.66666667 0.33333333 0.21066033 1.0
Er Er2 1 0.66666667 0.33333333 0.45600633 1.0
Er Er3 1 0.33333333 0.66666667 0.54399367 1.0
Er Er4 1 0.33333333 0.66666667 0.78933967 1.0
Er Er5 1 0.00000000 0.00000000 0.87732700 1.0
Fe Fe6 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.16666667 0.83333333 0.33333333 1.0
Fe Fe10 1 0.66666667 0.83333333 0.33333333 1.0
Fe Fe11 1 0.16666667 0.33333333 0.33333333 1.0
Fe Fe12 1 0.83333333 0.16666667 0.66666667 1.0
Fe Fe13 1 0.33333333 0.16666667 0.66666667 1.0
Fe Fe14 1 0.83333333 0.66666667 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
|
[
[
0.7260410607718106,
0.5077680894240897,
3.8713545462589156
],
[
5.192466359539184,
3.6314319743559573,
6.233328459346849
],
[
0.755923396111042,
2.0696000318900234,
1.2343283064014408
],
[
2.203330314044455,
3.938165660402706e-17,
1.2343283064014408
],
[
2.959253710155497,
2.069600031890023,
2.468656612802882
],
[
2.959253710155497,
2.069600031890023,
5.052341502802882
]
] |
[
[
4.40666062808891,
0,
2.4686566128028815
],
[
1.511846792222084,
4.139200063780047,
2.4686566128028815
],
[
0,
0,
5.16736978
]
] |
[
68,
68,
26,
26,
26,
29
] |
[
1,
1,
1
] | -0.093396
| 0
| 0.068077
| 166
| 166
|
[
"Cu",
"Er",
"Fe"
] |
mp-510086
|
mp-510086
|
Ca2InN
|
# generated using pymatgen
data_Ca2InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33736409
_cell_length_b 10.33736409
_cell_length_c 5.00300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.42814033
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2InN
_chemical_formula_sum 'Ca4 In2 N2'
_cell_volume 179.09401896
_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 0.21893100 0.78106900 0.75000000 1
Ca Ca1 1 0.78106900 0.21893100 0.25000000 1
Ca Ca2 1 0.37882600 0.62117400 0.75000000 1
Ca Ca3 1 0.62117400 0.37882600 0.25000000 1
In In4 1 0.03886800 0.96113200 0.75000000 1
In In5 1 0.96113200 0.03886800 0.25000000 1
N N6 1 0.80091200 0.19908800 0.75000000 1
N N7 1 0.19908800 0.80091200 0.25000000 1
|
# generated using pymatgen
data_Ca2InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51403200
_cell_length_b 20.37390401
_cell_length_c 5.00300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2InN
_chemical_formula_sum 'Ca8 In4 N4'
_cell_volume 358.18803811
_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 0.78106900 0.75000000 1.0
Ca Ca1 1 0.50000000 0.71893100 0.25000000 1.0
Ca Ca2 1 0.00000000 0.62117400 0.75000000 1.0
Ca Ca3 1 0.50000000 0.87882600 0.25000000 1.0
Ca Ca4 1 0.50000000 0.28106900 0.75000000 1.0
Ca Ca5 1 0.00000000 0.21893100 0.25000000 1.0
Ca Ca6 1 0.50000000 0.12117400 0.75000000 1.0
Ca Ca7 1 0.00000000 0.37882600 0.25000000 1.0
In In8 1 0.00000000 0.96113200 0.75000000 1.0
In In9 1 0.50000000 0.53886800 0.25000000 1.0
In In10 1 0.50000000 0.46113200 0.75000000 1.0
In In11 1 0.00000000 0.03886800 0.25000000 1.0
N N12 1 0.50000000 0.69908800 0.75000000 1.0
N N13 1 0.00000000 0.80091200 0.25000000 1.0
N N14 1 0.00000000 0.19908800 0.75000000 1.0
N N15 1 0.50000000 0.30091200 0.25000000 1.0
|
[
[
0.7581365246358176,
3.7522552499999997,
4.395577721446129
],
[
2.704765141349432,
1.25075175,
5.344515110808506
],
[
1.3118371865185283,
3.7522552499999997,
7.605862696030034
],
[
2.1510644794667204,
1.25075175,
2.1342301362246006
],
[
0.13459606195351626,
3.7522552499999997,
0.7803705956541935
],
[
3.3283056040317334,
1.25075175,
8.959722236600442
],
[
2.7734794991075775,
3.7522552499999997,
5.742912088516805
],
[
0.6894221668776707,
1.25075175,
3.9971807437378293
]
] |
[
[
3.462901665985247,
0,
-0.5972712577453657
],
[
1.9154356000712422e-15,
5.003007,
3.063458254330901e-16
],
[
0,
0,
10.33736409
]
] |
[
20,
20,
20,
20,
49,
49,
7,
7
] |
[
1,
1,
1
] | -0.772352
| 0
| 0
| 63
| 63
|
[
"Ca",
"In",
"N"
] |
mp-12374
|
mp-12374
|
CeSnRh
|
# generated using pymatgen
data_CeSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49601216
_cell_length_b 7.49601216
_cell_length_c 4.08192900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000138
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSnRh
_chemical_formula_sum 'Ce3 Sn3 Rh3'
_cell_volume 198.63539415
_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 0.41382600 0.00000000 1
Ce Ce1 1 0.58617400 0.58617400 0.00000000 1
Ce Ce2 1 0.41382600 0.00000000 0.00000000 1
Sn Sn3 1 0.25276800 0.25276800 0.50000000 1
Sn Sn4 1 0.00000000 0.74723200 0.50000000 1
Sn Sn5 1 0.74723200 0.00000000 0.50000000 1
Rh Rh6 1 0.66666700 0.33333300 0.50000000 1
Rh Rh7 1 0.33333300 0.66666700 0.50000000 1
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CeSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49601216
_cell_length_b 7.49601216
_cell_length_c 4.08192900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSnRh
_chemical_formula_sum 'Ce3 Sn3 Rh3'
_cell_volume 198.63539710
_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 0.41382600 0.00000000 1.0
Ce Ce1 1 0.58617400 0.58617400 0.00000000 1.0
Ce Ce2 1 0.41382600 0.00000000 0.00000000 1.0
Sn Sn3 1 0.25276800 0.25276800 0.50000000 1.0
Sn Sn4 1 0.00000000 0.74723200 0.50000000 1.0
Sn Sn5 1 0.74723200 0.00000000 0.50000000 1.0
Rh Rh6 1 0.66666667 0.33333333 0.50000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.50000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.4854060572061034e-15,
6.491736867364296,
-0.6459611955188262
],
[
4.081929000000001,
2.6864495008738976,
-1.5510222993574825
],
[
4.0819290000000015,
3.805287366490399,
2.1969838075903363
],
[
2.0409645000000016,
4.850833522874358,
4.695382197664404
],
[
2.0409645,
2.835302445505087e-16,
5.601260158341121
],
[
2.0409645000000003,
1.6409033444899377,
0.9473760403514893
],
[
2.0409645000000007,
2.1639122891214324,
3.7480061321190052
],
[
2.0409645000000016,
4.327824578242865,
1.042380086044105e-7
],
[
0,
0,
0
]
] |
[
[
4.081929,
0,
2.499460642098378e-16
],
[
2.4854060572061034e-15,
6.491736867364296,
-3.7480059236429866
],
[
0,
0,
7.49601216
]
] |
[
58,
58,
58,
50,
50,
50,
45,
45,
45
] |
[
1,
1,
1
] | -0.884961
| 0
| 0
| 189
| 189
|
[
"Ce",
"Rh",
"Sn"
] |
mp-861850
|
mp-861850
|
Li3CuNi3O8
|
# generated using pymatgen
data_Li3CuNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72036300
_cell_length_b 5.76699130
_cell_length_c 5.83804977
_cell_angle_alpha 91.96484896
_cell_angle_beta 118.70171548
_cell_angle_gamma 118.40318876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CuNi3O8
_chemical_formula_sum 'Li3 Cu1 Ni3 O8'
_cell_volume 139.71360549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.53990300 0.28839300 0.77955300 1
O O8 1 0.99217000 0.23486700 0.78324400 1
O O9 1 0.04075800 0.79063900 0.78266000 1
O O10 1 0.46009700 0.71160700 0.22044700 1
O O11 1 0.50860100 0.74888400 0.78756100 1
O O12 1 0.00783000 0.76513300 0.21675600 1
O O13 1 0.95924200 0.20936100 0.21734000 1
O O14 1 0.49139900 0.25111600 0.21243900 1
|
# generated using pymatgen
data_Li3CuNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72036300
_cell_length_b 5.76699130
_cell_length_c 5.83804977
_cell_angle_alpha 91.96484896
_cell_angle_beta 118.70171548
_cell_angle_gamma 118.40318876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CuNi3O8
_chemical_formula_sum 'Li3 Cu1 Ni3 O8'
_cell_volume 139.71360554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.53990300 0.28839300 0.77955300 1.0
O O8 1 0.99217000 0.23486700 0.78324400 1.0
O O9 1 0.04075800 0.79063900 0.78266000 1.0
O O10 1 0.46009700 0.71160700 0.22044700 1.0
O O11 1 0.50860100 0.74888400 0.78756100 1.0
O O12 1 0.00783000 0.76513300 0.21675600 1.0
O O13 1 0.95924200 0.20936100 0.21734000 1.0
O O14 1 0.49139900 0.25111600 0.21243900 1.0
|
[
[
0.8908906771383833,
2.3848028047159415,
1.446558829856504
],
[
2.508756104659425,
0,
1.545423407031839
],
[
0,
0,
2.919024885
],
[
0,
0,
0
],
[
2.508756104659425,
0,
-1.373601477968161
],
[
0.8908906771383833,
2.3848028047159415,
-1.4724660551434958
],
[
-1.6178654275210418,
2.3848028047159415,
-0.0988645771753349
],
[
1.7758077658697238,
1.375520870520889,
3.0108223908232694
],
[
4.218258689988715,
1.1202229606704381,
1.8004850439676607
],
[
-2.3537912448722,
3.7710362094356147,
4.300905154043488
],
[
0.005973588407042796,
3.394084738910994,
-0.11770473111026108
],
[
0.12872466152444093,
3.571881327213786,
3.0525139442920532
],
[
-2.4364773357119476,
3.6493826487614447,
1.0926326157453474
],
[
4.135572599148968,
0.9985693999962685,
-1.4077874943304798
],
[
1.6530566927523258,
1.1977242822180967,
-0.1593962845790455
]
] |
[
[
5.01751220931885,
0,
-2.747202955936322
],
[
-3.2357308550420836,
4.769605609431883,
-0.1977291543506698
],
[
0,
0,
5.83804977
]
] |
[
3,
3,
3,
29,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.320778
| 0
| 0.03622
| 2
| 2
|
[
"Cu",
"Li",
"Ni",
"O"
] |
mp-717
|
mp-717
|
B2O3
|
# generated using pymatgen
data_B2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57793345
_cell_length_b 4.57793345
_cell_length_c 4.16952700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.67071269
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2O3
_chemical_formula_sum 'B4 O6'
_cell_volume 76.66888970
_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 0.49275400 0.82355800 0.56753100 1
B B1 1 0.50724600 0.17644200 0.06753100 1
B B2 1 0.17644200 0.50724600 0.06753100 1
B B3 1 0.82355800 0.49275400 0.56753100 1
O O4 1 0.74057700 0.74057700 0.50374600 1
O O5 1 0.25942300 0.25942300 0.00374600 1
O O6 1 0.58204200 0.15976500 0.41689700 1
O O7 1 0.41795800 0.84023500 0.91689700 1
O O8 1 0.84023500 0.41795800 0.91689700 1
O O9 1 0.15976500 0.58204200 0.41689700 1
|
# generated using pymatgen
data_B2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66960400
_cell_length_b 7.87557599
_cell_length_c 4.16952700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2O3
_chemical_formula_sum 'B8 O12'
_cell_volume 153.33777912
_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
B B0 1 0.65815600 0.83459800 0.56753100 1.0
B B1 1 0.34184400 0.16540200 0.06753100 1.0
B B2 1 0.34184400 0.83459800 0.06753100 1.0
B B3 1 0.65815600 0.16540200 0.56753100 1.0
B B4 1 0.15815600 0.33459800 0.56753100 1.0
B B5 1 0.84184400 0.66540200 0.06753100 1.0
B B6 1 0.84184400 0.33459800 0.06753100 1.0
B B7 1 0.15815600 0.66540200 0.56753100 1.0
O O8 1 0.74057700 0.00000000 0.50374600 1.0
O O9 1 0.25942300 0.00000000 0.00374600 1.0
O O10 1 0.37090350 0.21113850 0.41689700 1.0
O O11 1 0.62909650 0.78886150 0.91689700 1.0
O O12 1 0.62909650 0.21113850 0.91689700 1.0
O O13 1 0.37090350 0.78886150 0.41689700 1.0
O O14 1 0.24057700 0.50000000 0.50374600 1.0
O O15 1 0.75942300 0.50000000 0.00374600 1.0
O O16 1 0.87090350 0.71113850 0.41689700 1.0
O O17 1 0.12909650 0.28886150 0.91689700 1.0
O O18 1 0.12909650 0.71113850 0.91689700 1.0
O O19 1 0.87090350 0.28886150 0.41689700 1.0
|
[
[
1.8031911721629998,
3.3079359958922194,
0.44695005492270806
],
[
3.8879546721630005,
0.7087039929030073,
1.9346050412775693
],
[
3.8879546721630005,
2.0374245677564233,
-0.30636440066659404
],
[
1.8031911721629998,
1.9792154210388035,
2.687919496866871
],
[
2.069144451858,
2.974631192982003,
1.7637249284787124
],
[
4.153907951858001,
1.0420087958132245,
0.6178301677215645
],
[
2.431263702281,
0.6417184878098695,
2.3136451534100875
],
[
0.346500202281,
3.3749215009853577,
0.06790994279018969
],
[
0.3465002022810001,
1.6787868164368753,
2.928546008363325
],
[
2.431263702281,
2.337853172358351,
-0.546990912163048
]
] |
[
[
4.169527,
0,
2.5530989472542332e-16
],
[
-2.4594826528026675e-16,
4.016639988795227,
-2.196378353799723
],
[
0,
0,
4.57793345
]
] |
[
5,
5,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.772405
| 8.3669
| 0.025651
| 36
| 36
|
[
"B",
"O"
] |
mp-15214
|
mp-15214
|
K2NbAgS4
|
# generated using pymatgen
data_K2NbAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.38617315
_cell_length_b 11.93209941
_cell_length_c 7.38939590
_cell_angle_alpha 84.21042910
_cell_angle_beta 62.47733720
_cell_angle_gamma 33.31223370
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NbAgS4
_chemical_formula_sum 'K4 Nb2 Ag2 S8'
_cell_volume 465.90223629
_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 0.43035400 0.43035400 0.06964600 1
K K1 1 0.81964600 0.81964600 0.18035400 1
K K2 1 0.06964600 0.06964600 0.43035400 1
K K3 1 0.18035400 0.18035400 0.81964600 1
Nb Nb4 1 0.25000000 0.25000000 0.25000000 1
Nb Nb5 1 0.00000000 0.00000000 0.00000000 1
Ag Ag6 1 0.75000000 0.75000000 0.75000000 1
Ag Ag7 1 0.50000000 0.50000000 0.50000000 1
S S8 1 0.74114600 0.37456300 0.05437200 1
S S9 1 0.82991900 0.05437200 0.37456300 1
S S10 1 0.05437200 0.82991900 0.74114600 1
S S11 1 0.37456300 0.74114600 0.82991900 1
S S12 1 0.50885400 0.87543700 0.19562800 1
S S13 1 0.87543700 0.50885400 0.42008100 1
S S14 1 0.19562800 0.42008100 0.50885400 1
S S15 1 0.42008100 0.19562800 0.87543700 1
|
# generated using pymatgen
data_K2NbAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96465200
_cell_length_b 13.52167200
_cell_length_c 23.10677200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NbAgS4
_chemical_formula_sum 'K16 Nb8 Ag8 S32'
_cell_volume 1863.60894503
_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
K K0 1 0.25000000 0.25000000 0.43035400 1.0
K K1 1 0.50000000 0.00000000 0.31964600 1.0
K K2 1 0.25000000 0.25000000 0.06964600 1.0
K K3 1 0.00000000 0.00000000 0.18035400 1.0
K K4 1 0.25000000 0.75000000 0.93035400 1.0
K K5 1 0.50000000 0.50000000 0.81964600 1.0
K K6 1 0.25000000 0.75000000 0.56964600 1.0
K K7 1 0.00000000 0.50000000 0.68035400 1.0
K K8 1 0.75000000 0.25000000 0.93035400 1.0
K K9 1 0.00000000 0.00000000 0.81964600 1.0
K K10 1 0.75000000 0.25000000 0.56964600 1.0
K K11 1 0.50000000 0.00000000 0.68035400 1.0
K K12 1 0.75000000 0.75000000 0.43035400 1.0
K K13 1 0.00000000 0.50000000 0.31964600 1.0
K K14 1 0.75000000 0.75000000 0.06964600 1.0
K K15 1 0.50000000 0.50000000 0.18035400 1.0
Nb Nb16 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb17 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb18 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb19 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb20 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb21 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb22 1 0.75000000 0.75000000 0.25000000 1.0
Nb Nb23 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag24 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag25 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag26 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag27 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag28 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag29 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag30 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag31 1 0.00000000 0.50000000 0.00000000 1.0
S S32 1 0.78553250 0.10224100 0.05785450 1.0
S S33 1 0.78553250 0.39775900 0.44214550 1.0
S S34 1 0.71446750 0.10224100 0.44214550 1.0
S S35 1 0.71446750 0.39775900 0.05785450 1.0
S S36 1 0.46446750 0.14775900 0.19214550 1.0
S S37 1 0.03553250 0.35224100 0.19214550 1.0
S S38 1 0.03553250 0.14775900 0.30785450 1.0
S S39 1 0.46446750 0.35224100 0.30785450 1.0
S S40 1 0.78553250 0.60224100 0.55785450 1.0
S S41 1 0.78553250 0.89775900 0.94214550 1.0
S S42 1 0.71446750 0.60224100 0.94214550 1.0
S S43 1 0.71446750 0.89775900 0.55785450 1.0
S S44 1 0.46446750 0.64775900 0.69214550 1.0
S S45 1 0.03553250 0.85224100 0.69214550 1.0
S S46 1 0.03553250 0.64775900 0.80785450 1.0
S S47 1 0.46446750 0.85224100 0.80785450 1.0
S S48 1 0.28553250 0.10224100 0.55785450 1.0
S S49 1 0.28553250 0.39775900 0.94214550 1.0
S S50 1 0.21446750 0.10224100 0.94214550 1.0
S S51 1 0.21446750 0.39775900 0.55785450 1.0
S S52 1 0.96446750 0.14775900 0.69214550 1.0
S S53 1 0.53553250 0.35224100 0.69214550 1.0
S S54 1 0.53553250 0.14775900 0.80785450 1.0
S S55 1 0.96446750 0.35224100 0.80785450 1.0
S S56 1 0.28553250 0.60224100 0.05785450 1.0
S S57 1 0.28553250 0.89775900 0.44214550 1.0
S S58 1 0.21446750 0.60224100 0.44214550 1.0
S S59 1 0.21446750 0.89775900 0.05785450 1.0
S S60 1 0.96446750 0.64775900 0.19214550 1.0
S S61 1 0.53553250 0.85224100 0.19214550 1.0
S S62 1 0.53553250 0.64775900 0.30785450 1.0
S S63 1 0.96446750 0.85224100 0.30785450 1.0
|
[
[
6.816945260906181,
3.3804179999391417,
3.4217338654673877
],
[
4.7337340446635885,
0,
5.525943172635964
],
[
4.73373404559797,
3.3804179999391417,
11.491992884872337
],
[
1.0416056076541058,
0,
7.896969908849876
],
[
5.775339653252075,
3.3804179999391417,
7.456863375169862
],
[
0,
0,
0
],
[
2.887669827093229,
3.3804179999391417,
6.711456543703116
],
[
2.8876698261588465,
0,
12.677506250019093
],
[
1.572752045180587,
1.3824692669271108,
10.957429486459063
],
[
3.792163096613913,
5.3783667329511715,
2.3595389279907986
],
[
4.202587607901362,
1.3824692669271108,
2.4654835974480047
],
[
7.758516210994744,
5.3783667329511715,
12.554187825848087
],
[
4.202587608071489,
1.9979487330120302,
8.431533307263146
],
[
6.679832922602634,
4.762887266866254,
9.07099546819475
],
[
1.5727520453507122,
1.9979487330120302,
4.991379777721858
],
[
4.870846384665774,
4.762887266866252,
5.842731284566199
]
] |
[
[
5.775339652317693,
0,
1.490813662933493
],
[
2.887669828027611,
6.760835999878283,
0.745406837387137
],
[
0,
0,
11.93209941855235
]
] |
[
19,
19,
19,
19,
41,
41,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.247628
| 2.1502
| 0
| 70
| 70
|
[
"Ag",
"K",
"Nb",
"S"
] |
mp-1520907
|
mp-1520907
|
KEuDyWO6
|
# generated using pymatgen
data_KEuDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91887415
_cell_length_b 5.91887415
_cell_length_c 5.91887415
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuDyWO6
_chemical_formula_sum 'K1 Eu1 Dy1 W1 O6'
_cell_volume 146.62307397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Dy Dy2 1 -0.00000000 -0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73335658 0.26664342 0.26664342 1
O O5 1 0.26664342 0.73335658 0.73335658 1
O O6 1 0.73335658 0.26664342 0.73335658 1
O O7 1 0.26664342 0.73335658 0.26664342 1
O O8 1 0.73335658 0.73335658 0.26664342 1
O O9 1 0.26664342 0.26664342 0.73335658 1
|
# generated using pymatgen
data_KEuDyWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37055210
_cell_length_b 8.37055210
_cell_length_c 8.37055210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEuDyWO6
_chemical_formula_sum 'K4 Eu4 Dy4 W4 O24'
_cell_volume 586.49229525
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.25000000 0.75000000 0.75000000 1.0
K K3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy8 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26664342 1.0
O O17 1 0.00000000 0.00000000 0.73335658 1.0
O O18 1 0.00000000 0.76664342 0.50000000 1.0
O O19 1 0.00000000 0.23335658 0.50000000 1.0
O O20 1 0.73335658 0.00000000 0.00000000 1.0
O O21 1 0.76664342 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76664342 1.0
O O23 1 0.00000000 0.50000000 0.23335658 1.0
O O24 1 0.00000000 0.26664342 0.00000000 1.0
O O25 1 0.00000000 0.73335658 0.00000000 1.0
O O26 1 0.73335658 0.50000000 0.50000000 1.0
O O27 1 0.76664342 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76664342 1.0
O O29 1 0.50000000 0.00000000 0.23335658 1.0
O O30 1 0.50000000 0.76664342 0.00000000 1.0
O O31 1 0.50000000 0.23335658 0.00000000 1.0
O O32 1 0.23335658 0.00000000 0.50000000 1.0
O O33 1 0.26664342 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26664342 1.0
O O35 1 0.50000000 0.50000000 0.73335658 1.0
O O36 1 0.50000000 0.26664342 0.50000000 1.0
O O37 1 0.50000000 0.73335658 0.50000000 1.0
O O38 1 0.23335658 0.50000000 0.00000000 1.0
O O39 1 0.26664342 0.50000000 0.50000000 1.0
|
[
[
1.7086317919010083,
1.2081851266041237,
2.9594370749999994
],
[
5.125895375703027,
3.624555379812374,
8.878311225
],
[
0,
0,
0
],
[
3.4172635838020184,
2.4163702532082487,
5.918874149999999
],
[
2.619822640927436,
3.5441220498130717,
4.537665920905592
],
[
4.214704526676599,
1.2886184566034267,
7.3000823790944045
],
[
4.214704526676599,
1.2886184566034267,
4.537665920905591
],
[
2.619822640927436,
3.5441220498130717,
7.300082379094405
],
[
5.012145469551181,
3.5441220498130717,
5.918874149999999
],
[
1.822381698052853,
1.2886184566034267,
5.918874149999998
]
] |
[
[
5.125895375703025,
0,
2.959437075
],
[
1.7086317919010097,
4.832740506416499,
2.959437075
],
[
0,
0,
5.918874149999999
]
] |
[
19,
63,
66,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.921338
| 0.3304
| 0.003877
| 216
| 216
|
[
"Dy",
"Eu",
"K",
"O",
"W"
] |
mp-862942
|
mp-862942
|
NaPmAu2
|
# generated using pymatgen
data_NaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08779593
_cell_length_b 5.08779593
_cell_length_c 5.08779593
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPmAu2
_chemical_formula_sum 'Na1 Pm1 Au2'
_cell_volume 93.12666524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Pm Pm1 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_NaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19523001
_cell_length_b 7.19523001
_cell_length_c 7.19523001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPmAu2
_chemical_formula_sum 'Na4 Pm4 Au8'
_cell_volume 372.50666201
_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 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Pm Pm4 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm5 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm6 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm7 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
|
[
[
2.937440349767382,
2.0770839906515,
5.08779593
],
[
0,
0,
0
],
[
1.4687201748836909,
1.0385419953257498,
2.543897965
],
[
4.406160524651073,
3.1156259859772493,
7.631693895
]
] |
[
[
4.406160524651073,
0,
2.543897965
],
[
1.468720174883691,
4.154167981302999,
2.543897965
],
[
0,
0,
5.0877959299999995
]
] |
[
11,
61,
79,
79
] |
[
1,
1,
1
] | -0.595275
| 0
| 0
| 225
| 225
|
[
"Na",
"Pm",
"Au"
] |
mp-2662
|
mp-2662
|
MnP
|
# generated using pymatgen
data_MnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15394100
_cell_length_b 5.19101000
_cell_length_c 5.84953200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP
_chemical_formula_sum 'Mn4 P4'
_cell_volume 95.76935257
_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
Mn Mn0 1 0.25000000 0.50440000 0.69593300 1
Mn Mn1 1 0.75000000 0.49560000 0.30406700 1
Mn Mn2 1 0.25000000 0.00440000 0.80406700 1
Mn Mn3 1 0.75000000 0.99560000 0.19593300 1
P P4 1 0.25000000 0.68672800 0.06932900 1
P P5 1 0.75000000 0.31327200 0.93067100 1
P P6 1 0.25000000 0.18672800 0.43067100 1
P P7 1 0.75000000 0.81327200 0.56932900 1
|
# generated using pymatgen
data_MnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15394100
_cell_length_b 5.19101000
_cell_length_c 5.84953200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP
_chemical_formula_sum 'Mn4 P4'
_cell_volume 95.76935257
_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
Mn Mn0 1 0.25000000 0.50440000 0.30406700 1.0
Mn Mn1 1 0.75000000 0.49560000 0.69593300 1.0
Mn Mn2 1 0.25000000 0.00440000 0.19593300 1.0
Mn Mn3 1 0.75000000 0.99560000 0.80406700 1.0
P P4 1 0.25000000 0.68672800 0.93067100 1.0
P P5 1 0.75000000 0.31327200 0.06932900 1.0
P P6 1 0.25000000 0.18672800 0.56932900 1.0
P P7 1 0.75000000 0.81327200 0.43067100 1.0
|
[
[
0.7884852499999999,
2.618345444,
4.070882353356001
],
[
2.36545575,
2.572664556,
1.778649646644
],
[
0.78848525,
0.022840444,
4.703415646644
],
[
2.3654557499999997,
5.1681695560000005,
1.1461163533560004
],
[
0.7884852499999998,
3.5648119152800004,
0.4055422040280003
],
[
2.36545575,
1.6261980847200002,
5.4439897959720005
],
[
0.7884852499999999,
0.9693069152800001,
2.519223795972
],
[
2.3654557499999997,
4.2217030847200006,
3.3303082040280003
]
] |
[
[
3.153941,
0,
1.931231875174801e-16
],
[
-3.178576890420951e-16,
5.19101,
3.178576890420951e-16
],
[
0,
0,
5.849532
]
] |
[
25,
25,
25,
25,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.616329
| 0
| 0
| 62
| 62
|
[
"Mn",
"P"
] |
mp-19432
|
mp-19432
|
KNaV2O6
|
# generated using pymatgen
data_KNaV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47269925
_cell_length_b 7.47269925
_cell_length_c 5.93297937
_cell_angle_alpha 79.28910732
_cell_angle_beta 79.28910732
_cell_angle_gamma 87.03322198
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaV2O6
_chemical_formula_sum 'K2 Na2 V4 O12'
_cell_volume 319.81026920
_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 0.19803700 0.80196300 0.25000000 1
K K1 1 0.80196300 0.19803700 0.75000000 1
Na Na2 1 0.59456800 0.40543200 0.25000000 1
Na Na3 1 0.40543200 0.59456800 0.75000000 1
V V4 1 0.87066300 0.70105300 0.77761500 1
V V5 1 0.29894700 0.12933700 0.72238500 1
V V6 1 0.12933700 0.29894700 0.22238500 1
V V7 1 0.70105300 0.87066300 0.27761500 1
O O8 1 0.61285900 0.08023100 0.21443200 1
O O9 1 0.91976900 0.38714100 0.28556800 1
O O10 1 0.38714100 0.91976900 0.78556800 1
O O11 1 0.08023100 0.61285900 0.71443200 1
O O12 1 0.16876900 0.14163700 0.48601100 1
O O13 1 0.85836300 0.83123100 0.01398900 1
O O14 1 0.83123100 0.85836300 0.51398900 1
O O15 1 0.14163700 0.16876900 0.98601100 1
O O16 1 0.71291800 0.53773600 0.85059300 1
O O17 1 0.46226400 0.28708200 0.64940700 1
O O18 1 0.28708200 0.46226400 0.14940700 1
O O19 1 0.53773600 0.71291800 0.35059300 1
|
# generated using pymatgen
data_KNaV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83802600
_cell_length_b 10.29087600
_cell_length_c 5.93297937
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.84990445
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaV2O6
_chemical_formula_sum 'K4 Na4 V8 O24'
_cell_volume 639.62053811
_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 0.80196300 0.25000000 1.0
K K1 1 0.00000000 0.19803700 0.75000000 1.0
K K2 1 0.50000000 0.30196300 0.25000000 1.0
K K3 1 0.50000000 0.69803700 0.75000000 1.0
Na Na4 1 0.00000000 0.40543200 0.25000000 1.0
Na Na5 1 0.00000000 0.59456800 0.75000000 1.0
Na Na6 1 0.50000000 0.90543200 0.25000000 1.0
Na Na7 1 0.50000000 0.09456800 0.75000000 1.0
V V8 1 0.71414200 0.41519500 0.77761500 1.0
V V9 1 0.28585800 0.41519500 0.72238500 1.0
V V10 1 0.28585800 0.58480500 0.22238500 1.0
V V11 1 0.71414200 0.58480500 0.27761500 1.0
V V12 1 0.21414200 0.91519500 0.77761500 1.0
V V13 1 0.78585800 0.91519500 0.72238500 1.0
V V14 1 0.78585800 0.08480500 0.22238500 1.0
V V15 1 0.21414200 0.08480500 0.27761500 1.0
O O16 1 0.15345500 0.23368600 0.21443200 1.0
O O17 1 0.84654500 0.23368600 0.28556800 1.0
O O18 1 0.84654500 0.76631400 0.78556800 1.0
O O19 1 0.15345500 0.76631400 0.71443200 1.0
O O20 1 0.34479700 0.48643400 0.48601100 1.0
O O21 1 0.65520300 0.48643400 0.01398900 1.0
O O22 1 0.65520300 0.51356600 0.51398900 1.0
O O23 1 0.34479700 0.51356600 0.98601100 1.0
O O24 1 0.87467300 0.41240900 0.85059300 1.0
O O25 1 0.12532700 0.41240900 0.64940700 1.0
O O26 1 0.12532700 0.58759100 0.14940700 1.0
O O27 1 0.87467300 0.58759100 0.35059300 1.0
O O28 1 0.65345500 0.73368600 0.21443200 1.0
O O29 1 0.34654500 0.73368600 0.28556800 1.0
O O30 1 0.34654500 0.26631400 0.78556800 1.0
O O31 1 0.65345500 0.26631400 0.71443200 1.0
O O32 1 0.84479700 0.98643400 0.48601100 1.0
O O33 1 0.15520300 0.98643400 0.01398900 1.0
O O34 1 0.15520300 0.01356600 0.51398900 1.0
O O35 1 0.84479700 0.01356600 0.98601100 1.0
O O36 1 0.37467300 0.91240900 0.85059300 1.0
O O37 1 0.62532700 0.91240900 0.64940700 1.0
O O38 1 0.62532700 0.08759100 0.14940700 1.0
O O39 1 0.37467300 0.08759100 0.35059300 1.0
|
[
[
4.637637276470245,
1.4538566751946955,
6.896420232897779
],
[
2.532271324163248,
5.887481939279849,
2.065707338011734
],
[
5.169106457578991,
4.364925017330901,
4.086627169491673
],
[
2.0008021430545013,
2.976413597143644,
4.875500401417839
],
[
1.697095918236195,
2.1946711547813216,
1.3273344313567736
],
[
2.7853344390905392,
6.39183190209425,
5.88161537842997
],
[
5.472812682397296,
5.146667459693222,
7.634793139552738
],
[
4.384574161542953,
0.9495067123802944,
3.080512192479542
],
[
5.812319913756967,
6.752335676096637,
4.114939578474178
],
[
4.986274187127743,
4.499205441928255,
1.6243526265638046
],
[
1.3575886868765255,
0.5890029383779067,
4.847187992435336
],
[
2.183634413505749,
2.8421331725462893,
7.33777494434571
],
[
4.146817479125697,
6.3015334371362135,
7.110280446034441
],
[
5.97426201338351,
1.238990376626253,
2.2109237769278205
],
[
3.0230911215077954,
1.0398051773383303,
1.851847124875071
],
[
1.1956465872499829,
6.10234823784829,
6.751203793981692
],
[
1.4905557313617586,
3.393636553281461,
2.488810230549708
],
[
2.9993427590419306,
5.233772442353962,
4.6806567470012235
],
[
5.679352869271733,
3.9477020611930835,
6.473317340359804
],
[
4.170565841591562,
2.1075661721205807,
4.28147082390829
]
] |
[
[
5.8296119249416885,
0,
1.102664504472351
],
[
1.3402966756918036,
7.3413386144745445,
0.3867638164371622
],
[
0,
0,
7.47269925
]
] |
[
19,
19,
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.408907
| 3.2464
| 0
| 15
| 15
|
[
"K",
"Na",
"O",
"V"
] |
mp-559653
|
mp-559653
|
SrCa(CO3)2
|
# generated using pymatgen
data_SrCa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31334800
_cell_length_b 6.47241100
_cell_length_c 7.44243100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa(CO3)2
_chemical_formula_sum 'Sr2 Ca2 C4 O12'
_cell_volume 255.94648250
_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 0.11180000 0.25364700 1
Sr Sr1 1 0.00000000 0.88820000 0.75364700 1
Ca Ca2 1 0.50000000 0.47910700 0.55042300 1
Ca Ca3 1 0.50000000 0.52089300 0.05042300 1
C C4 1 0.50000000 0.96398000 0.07675100 1
C C5 1 0.50000000 0.03602000 0.57675100 1
C C6 1 0.00000000 0.58770000 0.33832400 1
C C7 1 0.00000000 0.41230000 0.83832400 1
O O8 1 0.78938200 0.49336900 0.29689300 1
O O9 1 0.28912900 0.86534300 0.05024300 1
O O10 1 0.78938200 0.50663100 0.79689300 1
O O11 1 0.21061800 0.49336900 0.29689300 1
O O12 1 0.00000000 0.75868400 0.42282500 1
O O13 1 0.71087100 0.86534300 0.05024300 1
O O14 1 0.71087100 0.13465700 0.55024300 1
O O15 1 0.50000000 0.15106500 0.13775700 1
O O16 1 0.21061800 0.50663100 0.79689300 1
O O17 1 0.00000000 0.24131600 0.92282500 1
O O18 1 0.50000000 0.84893500 0.63775700 1
O O19 1 0.28912900 0.13465700 0.55024300 1
|
# generated using pymatgen
data_SrCa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31334800
_cell_length_b 6.47241100
_cell_length_c 7.44243100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa(CO3)2
_chemical_formula_sum 'Sr2 Ca2 C4 O12'
_cell_volume 255.94648250
_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 0.11180000 0.25364700 1.0
Sr Sr1 1 0.00000000 0.88820000 0.75364700 1.0
Ca Ca2 1 0.50000000 0.47910700 0.55042300 1.0
Ca Ca3 1 0.50000000 0.52089300 0.05042300 1.0
C C4 1 0.50000000 0.96398000 0.07675100 1.0
C C5 1 0.50000000 0.03602000 0.57675100 1.0
C C6 1 0.00000000 0.58770000 0.33832400 1.0
C C7 1 0.00000000 0.41230000 0.83832400 1.0
O O8 1 0.78938200 0.49336900 0.29689300 1.0
O O9 1 0.28912900 0.86534300 0.05024300 1.0
O O10 1 0.78938200 0.50663100 0.79689300 1.0
O O11 1 0.21061800 0.49336900 0.29689300 1.0
O O12 1 0.00000000 0.75868400 0.42282500 1.0
O O13 1 0.71087100 0.86534300 0.05024300 1.0
O O14 1 0.71087100 0.13465700 0.55024300 1.0
O O15 1 0.50000000 0.15106500 0.13775700 1.0
O O16 1 0.21061800 0.50663100 0.79689300 1.0
O O17 1 0.00000000 0.24131600 0.92282500 1.0
O O18 1 0.50000000 0.84893500 0.63775700 1.0
O O19 1 0.28912900 0.13465700 0.55024300 1.0
|
[
[
-4.4308673343791106e-17,
0.7236155498,
1.887750295857
],
[
-3.5201219735201484e-16,
5.7487954502,
5.608965795857
],
[
2.656674,
3.100977416977,
4.096485198313
],
[
2.656674,
3.3714335830230002,
0.3752696983130004
],
[
2.6566739999999998,
6.2392747557799995,
0.5712140216810005
],
[
2.656674,
0.23313624422000004,
4.292429521681
],
[
-2.3291777570792516e-16,
3.8038359447,
2.517953025644
],
[
-1.634030949878808e-16,
2.6685750553000003,
6.239168525644
],
[
4.194261270936001,
3.1932869426590003,
2.2096056668830006
],
[
1.5362429938919997,
5.600855551973,
0.37393006073300045
],
[
4.194261270936001,
3.2791240573410003,
5.930821166883
],
[
1.1190867290639999,
3.1932869426590003,
2.209605666883
],
[
-3.0068230346297687e-16,
4.9105146671240005,
3.1468458875750005
],
[
3.777105006108,
5.600855551973,
0.3739300607330006
],
[
3.7771050061080005,
0.871555448027,
4.095145560733001
],
[
2.656674,
0.977754767715,
1.0252469672670002
],
[
1.1190867290639999,
3.2791240573410003,
5.930821166883
],
[
-9.563856723282912e-17,
1.561896332876,
6.8680613875750005
],
[
2.6566739999999998,
5.494656232285,
4.746462467267
],
[
1.5362429938920001,
0.871555448027,
4.095145560733
]
] |
[
[
5.313348,
0,
3.2534873104779955e-16
],
[
-3.96320870695806e-16,
6.472411,
3.96320870695806e-16
],
[
0,
0,
7.442431
]
] |
[
38,
38,
20,
20,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.68528
| 4.8057
| 0.009107
| 26
| 26
|
[
"C",
"Ca",
"O",
"Sr"
] |
mp-4079
|
mp-4079
|
Sc3AlC
|
# generated using pymatgen
data_Sc3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51216400
_cell_length_b 4.51216400
_cell_length_c 4.51216400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3AlC
_chemical_formula_sum 'Sc3 Al1 C1'
_cell_volume 91.86596230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.50000000 1
Sc Sc1 1 0.50000000 0.50000000 0.00000000 1
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51216400
_cell_length_b 4.51216400
_cell_length_c 4.51216400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3AlC
_chemical_formula_sum 'Sc3 Al1 C1'
_cell_volume 91.86596230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.3814517999569796e-16,
2.256082,
2.256082
],
[
2.256082,
2.256082,
2.7629035999139593e-16
],
[
2.256082,
0,
2.256082
],
[
0,
0,
0
],
[
2.256082,
2.256082,
2.2560820000000006
]
] |
[
[
4.512164,
0,
2.7629035999139593e-16
],
[
-2.7629035999139593e-16,
4.512164,
2.7629035999139593e-16
],
[
0,
0,
4.512164
]
] |
[
21,
21,
21,
13,
6
] |
[
1,
1,
1
] | -0.594601
| 0
| 0
| 221
| 221
|
[
"Sc",
"Al",
"C"
] |
mp-1185243
|
mp-1185243
|
LiYb2Al
|
# generated using pymatgen
data_LiYb2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35016224
_cell_length_b 5.35016224
_cell_length_c 5.35016224
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Al
_chemical_formula_sum 'Li1 Yb2 Al1'
_cell_volume 108.28937764
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.25000000 0.25000000 0.25000000 1
Yb Yb2 1 0.75000000 0.75000000 0.75000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiYb2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56627200
_cell_length_b 7.56627200
_cell_length_c 7.56627200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2Al
_chemical_formula_sum 'Li4 Yb8 Al4'
_cell_volume 433.15751069
_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
Yb Yb4 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb5 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb6 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb7 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb8 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb9 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb10 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb11 1 0.25000000 0.75000000 0.25000000 1.0
Al Al12 1 0.00000000 0.50000000 0.00000000 1.0
Al Al13 1 0.00000000 0.00000000 0.50000000 1.0
Al Al14 1 0.50000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.633376414208258,
3.2762918822764684,
8.02524336
],
[
1.5444588047360863,
1.0920972940921565,
2.67508112
],
[
3.088917609472172,
2.184194588184312,
5.3501622399999995
]
] |
[
[
4.633376414208257,
0,
2.6750811199999998
],
[
1.544458804736087,
4.368389176368624,
2.6750811199999998
],
[
0,
0,
5.35016224
]
] |
[
3,
70,
70,
13
] |
[
1,
1,
1
] | -0.09541
| 0
| 0.033423
| 225
| 225
|
[
"Al",
"Li",
"Yb"
] |
mp-19407
|
mp-19407
|
MnWO4
|
# generated using pymatgen
data_MnWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88539091
_cell_length_b 5.11810721
_cell_length_c 5.85340800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.63352532
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnWO4
_chemical_formula_sum 'Mn2 W2 O8'
_cell_volume 146.29886770
_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
Mn Mn0 1 0.50000000 0.25000000 0.67358200 1
Mn Mn1 1 0.50000000 0.75000000 0.32642200 1
W W2 1 0.00000000 0.25000000 0.17203000 1
W W3 1 0.00000000 0.75000000 0.82796900 1
O O4 1 0.74667200 0.10696800 0.37106200 1
O O5 1 0.25332800 0.39303200 0.37106200 1
O O6 1 0.25332800 0.89303200 0.62893700 1
O O7 1 0.74667200 0.60696800 0.62893700 1
O O8 1 0.79012500 0.06136600 0.89516200 1
O O9 1 0.20987500 0.43863400 0.89516200 1
O O10 1 0.20987500 0.93863400 0.10483700 1
O O11 1 0.79012500 0.56136600 0.10483700 1
|
# generated using pymatgen
data_MnWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88539091
_cell_length_b 5.85340800
_cell_length_c 5.11810721
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.63352532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnWO4
_chemical_formula_sum 'Mn2 W2 O8'
_cell_volume 146.29886783
_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
Mn Mn0 1 0.50000000 0.67358200 0.75000000 1.0
Mn Mn1 1 0.50000000 0.32641800 0.25000000 1.0
W W2 1 0.00000000 0.17203000 0.75000000 1.0
W W3 1 0.00000000 0.82797000 0.25000000 1.0
O O4 1 0.25332800 0.37106200 0.89303200 1.0
O O5 1 0.74667200 0.37106200 0.60696800 1.0
O O6 1 0.74667200 0.62893800 0.10696800 1.0
O O7 1 0.25332800 0.62893800 0.39303200 1.0
O O8 1 0.20987500 0.89516200 0.93863400 1.0
O O9 1 0.79012500 0.89516200 0.56136600 1.0
O O10 1 0.79012500 0.10483800 0.06136600 1.0
O O11 1 0.20987500 0.10483800 0.43863400 1.0
|
[
[
2.4062205819867297,
1.2790068107537738,
3.942750267456
],
[
2.333270835960189,
3.8370204322613213,
1.9106811461760003
],
[
-0.03647487301327042,
1.2790068107537738,
1.00696177824
],
[
-0.10942461903981125,
3.8370204322613213,
4.846440368352
],
[
3.6321780246855857,
0.5472512021308387,
2.171977279296
],
[
1.1802631392878733,
2.0107624193767086,
2.171977279296
],
[
1.1073133932613324,
4.568776040884257,
3.681424867296
],
[
3.559228278659045,
3.105264823638386,
3.681424867296
],
[
3.85111622453442,
0.3139501277948643,
5.2397484120960005
],
[
0.9613249394390385,
2.2440634937126833,
5.2397484120960005
],
[
0.8883751934124977,
4.80207711522023,
0.6136537344960004
],
[
3.7781664785078792,
2.871963749302412,
0.6136537344960004
]
] |
[
[
4.88539091,
0,
2.9914391702575374e-16
],
[
-0.14589949205308167,
5.116027243015095,
3.133936806209745e-16
],
[
0,
0,
5.853408
]
] |
[
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.216563
| 1.5844
| 0
| 13
| 13
|
[
"Mn",
"W",
"O"
] |
mp-861937
|
mp-861937
|
Ba2AsAu
|
# generated using pymatgen
data_Ba2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70419081
_cell_length_b 5.70419081
_cell_length_c 5.70419081
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2AsAu
_chemical_formula_sum 'Ba2 As1 Au1'
_cell_volume 131.24027600
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
As As2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06694401
_cell_length_b 8.06694401
_cell_length_c 8.06694401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2AsAu
_chemical_formula_sum 'Ba8 As4 Au4'
_cell_volume 524.96110513
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
As As8 1 0.00000000 0.50000000 0.00000000 1.0
As As9 1 0.00000000 0.00000000 0.50000000 1.0
As As10 1 0.50000000 0.50000000 0.50000000 1.0
As As11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.6466580498312449,
1.164363073331089,
2.852095404999999
],
[
4.939974149493734,
3.493089219993267,
8.556286215
],
[
3.2933160996624897,
2.328726146662178,
5.704190809999999
],
[
0,
0,
0
]
] |
[
[
4.939974149493734,
0,
2.8520954050000005
],
[
1.6466580498312449,
4.657452293324356,
2.8520954050000005
],
[
0,
0,
5.70419081
]
] |
[
56,
56,
33,
79
] |
[
1,
1,
1
] | -0.9489
| 0.61
| 0
| 225
| 225
|
[
"Ba",
"As",
"Au"
] |
mp-1105457
|
mp-1105457
|
TlCuCl3
|
# generated using pymatgen
data_TlCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16750675
_cell_length_b 9.20521292
_cell_length_c 14.18037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 100.24650216
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuCl3
_chemical_formula_sum 'Tl4 Cu4 Cl12'
_cell_volume 535.32262307
_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 0.24449300 0.94678100 0.66767600 1
Tl Tl1 1 0.75550700 0.55321900 0.16767600 1
Tl Tl2 1 0.75550700 0.05321900 0.33232400 1
Tl Tl3 1 0.24449300 0.44678100 0.83232400 1
Cu Cu4 1 0.75462000 0.35011200 0.54831800 1
Cu Cu5 1 0.24538000 0.14988800 0.04831800 1
Cu Cu6 1 0.24538000 0.64988800 0.45168200 1
Cu Cu7 1 0.75462000 0.85011200 0.95168200 1
Cl Cl8 1 0.71940700 0.24406400 0.69319600 1
Cl Cl9 1 0.28059300 0.25593600 0.19319600 1
Cl Cl10 1 0.28059300 0.75593600 0.30680400 1
Cl Cl11 1 0.71940700 0.74406400 0.80680400 1
Cl Cl12 1 0.31653800 0.17989600 0.49245100 1
Cl Cl13 1 0.68346200 0.32010400 0.99245100 1
Cl Cl14 1 0.68346200 0.82010400 0.50754900 1
Cl Cl15 1 0.31653800 0.67989600 0.00754900 1
Cl Cl16 1 0.18737600 0.53051500 0.59482700 1
Cl Cl17 1 0.81262400 0.96948500 0.09482700 1
Cl Cl18 1 0.81262400 0.46948500 0.40517300 1
Cl Cl19 1 0.18737600 0.03051500 0.90517300 1
|
# generated using pymatgen
data_TlCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16750675
_cell_length_b 14.18037100
_cell_length_c 9.20521292
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.24650216
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuCl3
_chemical_formula_sum 'Tl4 Cu4 Cl12'
_cell_volume 535.32262318
_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 0.75550700 0.66767600 0.05321900 1.0
Tl Tl1 1 0.24449300 0.16767600 0.44678100 1.0
Tl Tl2 1 0.24449300 0.33232400 0.94678100 1.0
Tl Tl3 1 0.75550700 0.83232400 0.55321900 1.0
Cu Cu4 1 0.24538000 0.54831800 0.64988800 1.0
Cu Cu5 1 0.75462000 0.04831800 0.85011200 1.0
Cu Cu6 1 0.75462000 0.45168200 0.35011200 1.0
Cu Cu7 1 0.24538000 0.95168200 0.14988800 1.0
Cl Cl8 1 0.28059300 0.69319600 0.75593600 1.0
Cl Cl9 1 0.71940700 0.19319600 0.74406400 1.0
Cl Cl10 1 0.71940700 0.30680400 0.24406400 1.0
Cl Cl11 1 0.28059300 0.80680400 0.25593600 1.0
Cl Cl12 1 0.68346200 0.49245100 0.82010400 1.0
Cl Cl13 1 0.31653800 0.99245100 0.67989600 1.0
Cl Cl14 1 0.31653800 0.50754900 0.17989600 1.0
Cl Cl15 1 0.68346200 0.00754900 0.32010400 1.0
Cl Cl16 1 0.81262400 0.59482700 0.46948500 1.0
Cl Cl17 1 0.18737600 0.09482700 0.03051500 1.0
Cl Cl18 1 0.18737600 0.40517300 0.53051500 1.0
Cl Cl19 1 0.81262400 0.90517300 0.96948500 1.0
|
[
[
-0.5313852646676996,
8.576324916227945,
9.467893387796
],
[
2.242709181738887,
5.0112812718365785,
2.3777078877960003
],
[
3.061436792715158,
0.4820792091484039,
4.712477612204
],
[
0.28734234630857136,
4.04712285353977,
11.802663112204
],
[
2.5715912210167517,
3.171455985143764,
7.775352665978
],
[
0.7771879180069774,
1.3577460775444101,
0.6851671659780001
],
[
-0.041539692969293635,
5.886948140232585,
6.4050183340219995
],
[
1.7528636100404806,
7.700658047831938,
13.495203834022
],
[
2.598489657206625,
2.2108303444558532,
9.829776455716
],
[
0.7502894818171041,
2.318371718232321,
2.7395909557160003
],
[
-0.06843812915916696,
6.847573780920496,
4.350594544284
],
[
1.779762046230354,
6.740032407144027,
11.440780044283999
],
[
1.0246026070231253,
1.6295706685387037,
6.983137879321
],
[
2.324176532000604,
2.8996313941494707,
14.073323379321
],
[
1.5054489210243327,
7.428833456837646,
7.197233120679001
],
[
0.20587499604685452,
6.158772731226877,
0.10704762067900046
],
[
-0.08780381228615274,
4.805619264574033,
8.434867540817
],
[
1.79912772935734,
8.78198692349049,
1.3446820408170006
],
[
2.617855340333611,
4.252784860802315,
5.745503459183
],
[
0.7309237986901183,
0.2764172018858593,
12.835688959182999
]
] |
[
[
4.16750675,
0,
2.5518619009062445e-16
],
[
-1.637455221952542,
9.058404125376349,
5.63656726897393e-16
],
[
0,
0,
14.180371
]
] |
[
81,
81,
81,
81,
29,
29,
29,
29,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.080786
| 0.4137
| 0
| 14
| 14
|
[
"Cl",
"Cu",
"Tl"
] |
mp-3734
|
mp-3734
|
NdSi2Ni
|
# generated using pymatgen
data_NdSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47092999
_cell_length_b 8.47092999
_cell_length_c 4.06844000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.67013695
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSi2Ni
_chemical_formula_sum 'Nd2 Si4 Ni2'
_cell_volume 138.53815028
_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 0.10656800 0.89343200 0.25000000 1
Nd Nd1 1 0.89343200 0.10656800 0.75000000 1
Si Si2 1 0.75000600 0.24999400 0.25000000 1
Si Si3 1 0.24999400 0.75000600 0.75000000 1
Si Si4 1 0.54054700 0.45945300 0.75000000 1
Si Si5 1 0.45945300 0.54054700 0.25000000 1
Ni Ni6 1 0.68120300 0.31879700 0.75000000 1
Ni Ni7 1 0.31879700 0.68120300 0.25000000 1
|
# generated using pymatgen
data_NdSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14591000
_cell_length_b 16.42674800
_cell_length_c 4.06844000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSi2Ni
_chemical_formula_sum 'Nd4 Si8 Ni4'
_cell_volume 277.07630054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.39343200 0.75000000 1.0
Nd Nd1 1 0.00000000 0.10656800 0.25000000 1.0
Nd Nd2 1 0.00000000 0.89343200 0.75000000 1.0
Nd Nd3 1 0.50000000 0.60656800 0.25000000 1.0
Si Si4 1 0.00000000 0.24999400 0.75000000 1.0
Si Si5 1 0.50000000 0.25000600 0.25000000 1.0
Si Si6 1 0.00000000 0.45945300 0.25000000 1.0
Si Si7 1 0.50000000 0.04054700 0.75000000 1.0
Si Si8 1 0.50000000 0.74999400 0.75000000 1.0
Si Si9 1 0.00000000 0.75000600 0.25000000 1.0
Si Si10 1 0.50000000 0.95945300 0.25000000 1.0
Si Si11 1 0.00000000 0.54054700 0.75000000 1.0
Ni Ni12 1 0.00000000 0.31879700 0.25000000 1.0
Ni Ni13 1 0.50000000 0.18120300 0.75000000 1.0
Ni Ni14 1 0.50000000 0.81879700 0.25000000 1.0
Ni Ni15 1 0.00000000 0.68120300 0.75000000 1.0
|
[
[
3.0513300000000005,
3.5914669998132664,
5.759027573352011
],
[
1.01711,
0.42838789660108456,
1.697340276161249
],
[
3.05133,
1.0049396049742094,
3.9817288960912776
],
[
1.0171100000000004,
3.0149152914401416,
3.4746389534219815
],
[
1.0171100000000002,
1.846934391722263,
7.317844774257885
],
[
3.0513300000000005,
2.172920504692089,
0.1385230752553735
],
[
1.0171100000000002,
1.2815176814122056,
5.077574769343308
],
[
3.0513300000000005,
2.7383372150021454,
2.3787930801699506
]
] |
[
[
4.06844,
0,
2.491201011761529e-16
],
[
6.464419707337447e-16,
4.019854896414351,
-1.014562140486741
],
[
0,
0,
8.47092999
]
] |
[
60,
60,
14,
14,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.823917
| 0
| 0
| 63
| 63
|
[
"Nd",
"Ni",
"Si"
] |
mp-31348
|
mp-31348
|
Sc2In
|
# generated using pymatgen
data_Sc2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05846148
_cell_length_b 5.05846148
_cell_length_c 6.29980300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2In
_chemical_formula_sum 'Sc4 In2'
_cell_volume 139.60292737
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
Sc Sc2 1 0.33333300 0.66666700 0.75000000 1
Sc Sc3 1 0.66666700 0.33333300 0.25000000 1
In In4 1 0.33333300 0.66666700 0.25000000 1
In In5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Sc2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05846148
_cell_length_b 5.05846148
_cell_length_c 6.29980300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2In
_chemical_formula_sum 'Sc4 In2'
_cell_volume 139.60291767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.33333333 0.66666667 0.75000000 1.0
Sc Sc3 1 0.66666667 0.33333333 0.25000000 1.0
In In4 1 0.33333333 0.66666667 0.25000000 1.0
In In5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.1499015
],
[
2.529230998047833,
1.4602519989203442,
1.574950750000001
],
[
-6.312899090919538e-16,
2.9205039978406893,
4.7248522500000005
],
[
2.529230998047833,
1.4602519989203442,
4.7248522500000005
],
[
-6.312899090919538e-16,
2.9205039978406893,
1.5749507500000006
]
] |
[
[
5.058461996095665,
0,
1.4329456600577016e-15
],
[
-2.5292309980478325,
4.380755996761033,
3.0974143300460915e-16
],
[
0,
0,
6.299803
]
] |
[
21,
21,
21,
21,
49,
49
] |
[
1,
1,
1
] | -0.374341
| 0
| 0
| 194
| 194
|
[
"Sc",
"In"
] |
mp-776083
|
mp-776083
|
HfSnO3
|
# generated using pymatgen
data_HfSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45647790
_cell_length_b 7.45647790
_cell_length_c 7.45647792
_cell_angle_alpha 42.87209825
_cell_angle_beta 42.87209825
_cell_angle_gamma 42.87209609
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSnO3
_chemical_formula_sum 'Hf2 Sn2 O6'
_cell_volume 173.89666541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.33304800 0.33304800 0.33304800 1
Hf Hf1 1 0.66695200 0.66695200 0.66695200 1
Sn Sn2 1 0.10898100 0.10898100 0.10898100 1
Sn Sn3 1 0.89101900 0.89101900 0.89101900 1
O O4 1 0.05552900 0.40326200 0.70570700 1
O O5 1 0.40326200 0.70570700 0.05552900 1
O O6 1 0.29429300 0.94447100 0.59673800 1
O O7 1 0.70570700 0.05552900 0.40326200 1
O O8 1 0.59673800 0.29429300 0.94447100 1
O O9 1 0.94447100 0.59673800 0.29429300 1
|
# generated using pymatgen
data_HfSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45012613
_cell_length_b 5.45012613
_cell_length_c 20.28003794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSnO3
_chemical_formula_sum 'Hf6 Sn6 O18'
_cell_volume 521.68998697
_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
Hf Hf0 1 0.66666667 0.33333333 0.00028533 1.0
Hf Hf1 1 0.00000000 0.00000000 0.33304800 1.0
Hf Hf2 1 0.33333333 0.66666667 0.33361867 1.0
Hf Hf3 1 0.66666667 0.33333333 0.66638133 1.0
Hf Hf4 1 0.00000000 0.00000000 0.66695200 1.0
Hf Hf5 1 0.33333333 0.66666667 0.99971467 1.0
Sn Sn6 1 0.66666667 0.33333333 0.22435233 1.0
Sn Sn7 1 0.00000000 0.00000000 0.10898100 1.0
Sn Sn8 1 0.33333333 0.66666667 0.55768567 1.0
Sn Sn9 1 0.66666667 0.33333333 0.44231433 1.0
Sn Sn10 1 0.00000000 0.00000000 0.89101900 1.0
Sn Sn11 1 0.33333333 0.66666667 0.77564767 1.0
O O12 1 0.01579233 0.33402967 0.27850067 1.0
O O13 1 0.66597033 0.68176267 0.27850067 1.0
O O14 1 0.34842933 0.34912567 0.05483267 1.0
O O15 1 0.31823733 0.98420767 0.27850067 1.0
O O16 1 0.00069633 0.65157067 0.05483267 1.0
O O17 1 0.65087433 0.99930367 0.05483267 1.0
O O18 1 0.68245900 0.66736300 0.61183400 1.0
O O19 1 0.33263700 0.01509600 0.61183400 1.0
O O20 1 0.01509600 0.68245900 0.38816600 1.0
O O21 1 0.98490400 0.31754100 0.61183400 1.0
O O22 1 0.66736300 0.98490400 0.38816600 1.0
O O23 1 0.31754100 0.33263700 0.38816600 1.0
O O24 1 0.34912567 0.00069633 0.94516733 1.0
O O25 1 0.99930367 0.34842933 0.94516733 1.0
O O26 1 0.68176267 0.01579233 0.72149933 1.0
O O27 1 0.65157067 0.65087433 0.94516733 1.0
O O28 1 0.33402967 0.31823733 0.72149933 1.0
O O29 1 0.98420767 0.66597033 0.72149933 1.0
|
[
[
2.4041617256925463,
1.531049565733092,
1.333123976242944
],
[
4.814502628071915,
3.066034235199783,
10.106987627620716
],
[
0.7866972599376048,
0.5009947897094656,
5.452775041902585
],
[
6.431967093826858,
4.096089011223409,
5.987336561961072
],
[
2.1649362936011527,
0.25527146638200165,
7.1437298558425875
],
[
4.445352667119571,
1.8538292077317928,
8.43876534649614
],
[
5.4228331118551765,
1.3528895830279386,
3.693966703263002
],
[
1.795831241909284,
3.2441942179049357,
7.746144900600657
],
[
2.7733116866448904,
2.7432545932010814,
3.0013462573675214
],
[
5.0537280601633086,
4.3418123345508715,
4.296381748021075
]
] |
[
[
5.073119550635015,
0,
1.9918168419318287
],
[
2.145544803129446,
4.597083800932874,
1.9918168419318287
],
[
0,
0,
7.45647792
]
] |
[
72,
72,
50,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.995081
| 2.3785
| 0.068687
| 148
| 148
|
[
"Hf",
"Sn",
"O"
] |
mp-1190092
|
mp-1190092
|
Ta3VS6
|
# generated using pymatgen
data_Ta3VS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77776229
_cell_length_b 5.77776229
_cell_length_c 12.25022400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3VS6
_chemical_formula_sum 'Ta6 V2 S12'
_cell_volume 354.15549688
_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 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Ta Ta2 1 0.33333300 0.66666700 0.99766100 1
Ta Ta3 1 0.66666700 0.33333300 0.00233900 1
Ta Ta4 1 0.66666700 0.33333300 0.49766100 1
Ta Ta5 1 0.33333300 0.66666700 0.50233900 1
V V6 1 0.33333300 0.66666700 0.25000000 1
V V7 1 0.66666700 0.33333300 0.75000000 1
S S8 1 0.33171300 0.33375100 0.37142100 1
S S9 1 0.66624900 0.99796200 0.37142100 1
S S10 1 0.00203800 0.66828700 0.37142100 1
S S11 1 0.33375100 0.33171300 0.62857900 1
S S12 1 0.99796200 0.66624900 0.62857900 1
S S13 1 0.66828700 0.00203800 0.62857900 1
S S14 1 0.66828700 0.66624900 0.87142100 1
S S15 1 0.33375100 0.00203800 0.87142100 1
S S16 1 0.99796200 0.33171300 0.87142100 1
S S17 1 0.66624900 0.66828700 0.12857900 1
S S18 1 0.00203800 0.33375100 0.12857900 1
S S19 1 0.33171300 0.99796200 0.12857900 1
|
# generated using pymatgen
data_Ta3VS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77776229
_cell_length_b 5.77776229
_cell_length_c 12.25022400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3VS6
_chemical_formula_sum 'Ta6 V2 S12'
_cell_volume 354.15550900
_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 0.50000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta2 1 0.33333333 0.66666667 0.99766100 1.0
Ta Ta3 1 0.66666667 0.33333333 0.00233900 1.0
Ta Ta4 1 0.66666667 0.33333333 0.49766100 1.0
Ta Ta5 1 0.33333333 0.66666667 0.50233900 1.0
V V6 1 0.33333333 0.66666667 0.25000000 1.0
V V7 1 0.66666667 0.33333333 0.75000000 1.0
S S8 1 0.33171300 0.33375100 0.37142100 1.0
S S9 1 0.66624900 0.99796200 0.37142100 1.0
S S10 1 0.00203800 0.66828700 0.37142100 1.0
S S11 1 0.33375100 0.33171300 0.62857900 1.0
S S12 1 0.99796200 0.66624900 0.62857900 1.0
S S13 1 0.66828700 0.00203800 0.62857900 1.0
S S14 1 0.66828700 0.66624900 0.87142100 1.0
S S15 1 0.33375100 0.00203800 0.87142100 1.0
S S16 1 0.99796200 0.33171300 0.87142100 1.0
S S17 1 0.66624900 0.66828700 0.12857900 1.0
S S18 1 0.00203800 0.33375100 0.12857900 1.0
S S19 1 0.33171300 0.99796200 0.12857900 1.0
|
[
[
0,
0,
6.125112
],
[
0,
0,
0
],
[
2.8888810017774107,
1.6678963342857833,
0.02865327393600096
],
[
-4.11196631641719e-17,
3.3357926685715675,
12.221570726064
],
[
-4.11196631641719e-17,
3.3357926685715675,
6.153765273936
],
[
2.8888810017774107,
1.6678963342857833,
6.096458726064001
],
[
2.8888810017774107,
1.6678963342857833,
9.187668
],
[
-4.11196631641719e-17,
3.3357926685715675,
3.0625559999999994
],
[
3.8553156965880184,
0.0101975181878235,
7.700233551696001
],
[
0.9700544627058346,
1.6597886902048207,
7.700233551696
],
[
3.8412728460383776,
3.3337027944647075,
7.700233551696002
],
[
0.9664346948106075,
4.993491484669527,
4.549990448304001
],
[
-1.9188265390715753,
3.34390031265253,
4.549990448304
],
[
0.9523918442609677,
1.669986208392644,
4.549990448304
],
[
-0.9664346948106081,
4.993491484669528,
1.5751215516960009
],
[
1.918826539071575,
3.3439003126525306,
1.5751215516960013
],
[
-0.9523918442609673,
1.669986208392644,
1.575121551696
],
[
1.9224463069668027,
0.010197518187822977,
10.675102448304
],
[
4.807707540848985,
1.6597886902048207,
10.675102448304001
],
[
1.9364891575164425,
3.333702794464708,
10.675102448304001
]
] |
[
[
5.7777620035548205,
0,
1.636706768624618e-15
],
[
-2.8888810017774107,
5.003689002857351,
3.5378590473413906e-16
],
[
0,
0,
12.250224
]
] |
[
73,
73,
73,
73,
73,
73,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.441339
| 0
| 0
| 182
| 182
|
[
"S",
"Ta",
"V"
] |
mp-1186945
|
mp-1186945
|
Sc2CuNi
|
# generated using pymatgen
data_Sc2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52952805
_cell_length_b 4.52952805
_cell_length_c 4.52952805
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuNi
_chemical_formula_sum 'Sc2 Cu1 Ni1'
_cell_volume 65.71187550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40572000
_cell_length_b 6.40572000
_cell_length_c 6.40572000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuNi
_chemical_formula_sum 'Sc8 Cu4 Ni4'
_cell_volume 262.84750191
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.9226863584541904,
2.773758124530923,
6.794292074999999
],
[
1.3075621194847302,
0.9245860415103079,
2.264764024999999
],
[
2.6151242389694596,
1.8491720830206158,
4.529528049999999
],
[
0,
0,
0
]
] |
[
[
3.9226863584541904,
0,
2.2647640250000003
],
[
1.3075621194847302,
3.6983441660412297,
2.2647640250000003
],
[
0,
0,
4.529528049999999
]
] |
[
21,
21,
29,
28
] |
[
1,
1,
1
] | -0.390366
| 0
| 0.003606
| 225
| 225
|
[
"Cu",
"Ni",
"Sc"
] |
mp-1229109
|
mp-1229109
|
Cs2OsBrClF4
|
# generated using pymatgen
data_Cs2OsBrClF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74748685
_cell_length_b 6.74748685
_cell_length_c 6.74748685
_cell_angle_alpha 114.71744643
_cell_angle_beta 114.71744643
_cell_angle_gamma 99.42245576
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2OsBrClF4
_chemical_formula_sum 'Cs2 Os1 Br1 Cl1 F4'
_cell_volume 231.17169494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74866400 0.24866400 0.50000000 1
Cs Cs1 1 0.24866400 0.74866400 0.50000000 1
Os Os2 1 0.99973300 0.99973300 0.00000000 1
Br Br3 1 0.28692200 0.28692200 0.00000000 1
Cl Cl4 1 0.73011600 0.73011600 0.00000000 1
F F5 1 0.80676800 0.80676800 0.61678500 1
F F6 1 0.18998300 0.18998300 0.38321500 1
F F7 1 0.18998300 0.80676800 0.00000000 1
F F8 1 0.80676800 0.18998300 0.00000000 1
|
# generated using pymatgen
data_Cs2OsBrClF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27888600
_cell_length_b 7.27888600
_cell_length_c 8.72639400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2OsBrClF4
_chemical_formula_sum 'Cs4 Os2 Br2 Cl2 F8'
_cell_volume 462.34339034
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.24866400 1.0
Cs Cs1 1 0.50000000 0.00000000 0.24866400 1.0
Cs Cs2 1 0.50000000 0.00000000 0.74866400 1.0
Cs Cs3 1 0.00000000 0.50000000 0.74866400 1.0
Os Os4 1 0.00000000 0.00000000 0.99973300 1.0
Os Os5 1 0.50000000 0.50000000 0.49973300 1.0
Br Br6 1 0.00000000 0.00000000 0.28692200 1.0
Br Br7 1 0.50000000 0.50000000 0.78692200 1.0
Cl Cl8 1 0.00000000 0.00000000 0.73011600 1.0
Cl Cl9 1 0.50000000 0.50000000 0.23011600 1.0
F F10 1 0.30839250 0.30839250 0.49837550 1.0
F F11 1 0.19160750 0.19160750 0.99837550 1.0
F F12 1 0.30839250 0.69160750 0.49837550 1.0
F F13 1 0.69160750 0.30839250 0.49837550 1.0
F F14 1 0.80839250 0.80839250 0.99837550 1.0
F F15 1 0.69160750 0.69160750 0.49837550 1.0
F F16 1 0.80839250 0.19160750 0.99837550 1.0
F F17 1 0.19160750 0.80839250 0.99837550 1.0
|
[
[
0.3586160031241416,
4.184750040680673,
-0.5598631865770065
],
[
2.165854010967166,
1.3899381887145887,
3.3662045931713713
],
[
-3.6135109505898595,
5.588131274403218,
5.64133150271973
],
[
5.09221546249077,
1.603786012379626,
-1.2023646654479823
],
[
-2.6389867706686343,
4.081073700220139,
4.119926411791667
],
[
1.6621461614618358,
1.0619334801441451,
-0.009166790615132347
],
[
0.8644094052905217,
4.5095295363739485,
2.8122522796024283
],
[
3.2132445636404405,
4.5095295363739485,
-2.4307065062371818
],
[
5.44259915297536,
1.061933480144145,
2.412372924827024
]
] |
[
[
6.129288149863442,
0,
-2.821419070397454
],
[
-3.6144760156860483,
5.589623703932169,
-1.1046487094967545
],
[
0,
0,
6.74748685
]
] |
[
55,
55,
76,
35,
17,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.178167
| 0
| 0
| 107
| 107
|
[
"Br",
"Cl",
"Cs",
"F",
"Os"
] |
mp-1277926
|
mp-1277926
|
La2MgFeO6
|
# generated using pymatgen
data_La2MgFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53110774
_cell_length_b 7.81460909
_cell_length_c 5.71406361
_cell_angle_alpha 91.30342926
_cell_angle_beta 92.21002842
_cell_angle_gamma 90.24795503
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgFeO6
_chemical_formula_sum 'La4 Mg2 Fe2 O12'
_cell_volume 246.73059599
_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 0.50136700 0.75138500 0.99347100 1
La La1 1 0.00087200 0.25185500 0.49335100 1
La La2 1 0.49878900 0.24867500 0.00648700 1
La La3 1 0.99902900 0.74812900 0.50671600 1
Mg Mg4 1 0.00008000 0.50001100 0.00003200 1
Mg Mg5 1 0.49993300 0.00000000 0.49997300 1
Fe Fe6 1 0.49995400 0.49999000 0.50005100 1
Fe Fe7 1 0.00000900 0.99992100 0.99994800 1
O O8 1 0.79024700 0.49063800 0.68940600 1
O O9 1 0.29137800 0.99087600 0.18830400 1
O O10 1 0.97258900 0.23969500 0.05866900 1
O O11 1 0.47271900 0.73999100 0.55882300 1
O O12 1 0.70643000 0.53990700 0.20412000 1
O O13 1 0.20520100 0.03945600 0.70284900 1
O O14 1 0.20969700 0.50933800 0.31070300 1
O O15 1 0.70866800 0.00915200 0.81156500 1
O O16 1 0.29368200 0.46014600 0.79601900 1
O O17 1 0.79466300 0.96049700 0.29700900 1
O O18 1 0.02738300 0.76033000 0.94136500 1
O O19 1 0.52731100 0.26000900 0.44113600 1
|
# generated using pymatgen
data_La2MgFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46508597
_cell_length_b 5.53110774
_cell_length_c 5.66583412
_cell_angle_alpha 59.69707645
_cell_angle_beta 61.74336035
_cell_angle_gamma 61.13244934
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgFeO6
_chemical_formula_sum 'La2 Mg1 Fe1 O6'
_cell_volume 123.36529806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74503100 0.74949950 0.75820900 1.0
La La1 1 0.25496900 0.25050050 0.24179100 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.17961200 0.30005550 0.80190200 1.0
O O5 1 0.29858900 0.73281100 0.18109700 1.0
O O6 1 0.74316600 0.16613400 0.33619700 1.0
O O7 1 0.82038800 0.69994450 0.19809800 1.0
O O8 1 0.25683400 0.83386600 0.66380300 1.0
O O9 1 0.70141100 0.26718900 0.81890300 1.0
|
[
[
2.75652466966796,
0.03726956871833927,
1.93004486754938
],
[
5.414306837402561,
2.892110540906395,
5.7566914509120455
],
[
2.552744816726041,
5.67128212989177,
5.730178322227439
],
[
-0.10360285207976652,
2.815818951701218,
1.9041337130290454
],
[
5.30970619430675,
5.708129283525845,
3.7533093598759835
],
[
2.655435420823109,
2.8543100991767516,
-0.0769627625072841
],
[
2.6553364999664706,
2.8538648508446895,
3.8304305695951397
],
[
5.530994678644154,
0.00029683222137535855,
-0.02332571166186652
],
[
1.091540910448745,
1.7729674416455592,
3.9350735298730033
],
[
3.740112643337531,
4.633413976168032,
-0.051164705828550414
],
[
-0.05634173845337489,
5.373410995742532,
5.818477188634933
],
[
2.818958386012778,
2.5183759409481925,
1.9619037748447725
],
[
1.4479307921065567,
4.54313131437461,
3.4849723866652473
],
[
4.330432818673864,
1.6962306041083202,
7.44862782637519
],
[
4.218934517870503,
3.9347223018601745,
3.725820639319874
],
[
1.5697455978345765,
1.075645762205584,
7.711623761967699
],
[
3.8616220462439013,
1.1643871797726386,
4.175327978326739
],
[
0.980429644622661,
4.0128919256967395,
0.21241153923210718
],
[
5.366645728630933,
0.3347068711594156,
1.8420249865269338
],
[
2.4910082343447173,
3.1901700493499674,
5.698785405454412
]
] |
[
[
5.531055945693146,
0,
-0.023936522312307286
],
[
-0.22091433616949843,
5.7083119495082295,
-0.1299787763543479
],
[
0,
0,
7.81460909
]
] |
[
57,
57,
57,
57,
12,
12,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.004565
| 0.6817
| 0.001108
| 2
| 2
|
[
"Fe",
"La",
"Mg",
"O"
] |
mp-1226309
|
mp-1226309
|
CrCuS4
|
# generated using pymatgen
data_CrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75666500
_cell_length_b 5.74293200
_cell_length_c 5.79282579
_cell_angle_alpha 89.85408062
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuS4
_chemical_formula_sum 'Cr2 Cu2 S8'
_cell_volume 191.51098517
_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
Cr Cr0 1 0.00000000 0.50000000 0.50000000 1
Cr Cr1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.59884700 0.10212100 0.11073000 1
S S5 1 0.09884700 0.39787900 0.88927000 1
S S6 1 0.38476400 0.61468000 0.40208400 1
S S7 1 0.88476400 0.88532000 0.59791600 1
S S8 1 0.40115300 0.89787900 0.88927000 1
S S9 1 0.90115300 0.60212100 0.11073000 1
S S10 1 0.61523600 0.38532000 0.59791600 1
S S11 1 0.11523600 0.11468000 0.40208400 1
|
# generated using pymatgen
data_CrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74293200
_cell_length_b 5.75666500
_cell_length_c 5.79282579
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14591938
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCuS4
_chemical_formula_sum 'Cr2 Cu2 S8'
_cell_volume 191.51098529
_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
Cr Cr0 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.50000000 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
S S4 1 0.89787900 0.59884700 0.11073000 1.0
S S5 1 0.60212100 0.09884700 0.88927000 1.0
S S6 1 0.38532000 0.38476400 0.40208400 1.0
S S7 1 0.11468000 0.88476400 0.59791600 1.0
S S8 1 0.10212100 0.40115300 0.88927000 1.0
S S9 1 0.39787900 0.90115300 0.11073000 1.0
S S10 1 0.61468000 0.61523600 0.59791600 1.0
S S11 1 0.88532000 0.11523600 0.40208400 1.0
|
[
[
2.871456687760553,
5.756665,
2.903725860964097
],
[
-1.7624703415033995e-16,
2.8783325,
2.896412895
],
[
0,
0,
0
],
[
2.8714566877605536,
2.8783325,
5.800138755964097
],
[
5.156441318699516,
2.309303434745,
5.164518507407054
],
[
3.4579287445821443,
5.187635934745,
0.650246180485236
],
[
2.212859381855793,
3.54170754794,
3.469258889144212
],
[
0.6585973059047606,
0.66337504794,
2.330879866819885
],
[
0.5864720568215902,
3.4473615652550005,
0.6429332145211398
],
[
2.2849846309389625,
0.5690290652550001,
5.157205541442958
],
[
3.530053993665314,
2.2149574520599997,
2.338192832783982
],
[
5.084316069616347,
5.09328995206,
3.4765718551083094
]
] |
[
[
5.742913375521107,
0,
0.01462593192819326
],
[
-3.524940683006799e-16,
5.756665,
3.524940683006799e-16
],
[
0,
0,
5.79282579
]
] |
[
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.645655
| 0
| 0.005592
| 14
| 14
|
[
"Cr",
"Cu",
"S"
] |
mp-1215905
|
mp-1215905
|
YCuGe
|
# generated using pymatgen
data_YCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22762642
_cell_length_b 4.22762642
_cell_length_c 3.73077000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000659
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuGe
_chemical_formula_sum 'Y1 Cu1 Ge1'
_cell_volume 57.74605040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22762642
_cell_length_b 4.22762642
_cell_length_c 3.73077000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuGe
_chemical_formula_sum 'Y1 Cu1 Ge1'
_cell_volume 57.74605420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.730770000000001,
2.4408210895369105,
2.807364109900511e-7
],
[
1.8653850000000005,
1.2204105447684557,
2.113813350368205
],
[
1.865385,
0,
1.1422188847137427e-16
]
] |
[
[
3.73077,
0,
2.2844377694274854e-16
],
[
1.4017276834622681e-15,
3.6612316343053655,
-2.113812788895383
],
[
0,
0,
4.22762642
]
] |
[
39,
29,
32
] |
[
1,
1,
1
] | -0.651988
| 0
| 0
| 187
| 187
|
[
"Cu",
"Ge",
"Y"
] |
mp-1187633
|
mp-1187633
|
YbMg
|
# generated using pymatgen
data_YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80958100
_cell_length_b 5.67848100
_cell_length_c 5.70969400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMg
_chemical_formula_sum 'Yb2 Mg2'
_cell_volume 123.51571671
_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 0.75000000 0.74009000 1
Yb Yb1 1 0.00000000 0.25000000 0.25991000 1
Mg Mg2 1 0.50000000 0.75000000 0.23696700 1
Mg Mg3 1 0.50000000 0.25000000 0.76303300 1
|
# generated using pymatgen
data_YbMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80958100
_cell_length_b 5.67848100
_cell_length_c 5.70969400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMg
_chemical_formula_sum 'Yb2 Mg2'
_cell_volume 123.51571671
_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 0.75000000 0.25991000 1.0
Yb Yb1 1 0.00000000 0.25000000 0.74009000 1.0
Mg Mg2 1 0.50000000 0.75000000 0.76303300 1.0
Mg Mg3 1 0.50000000 0.25000000 0.23696700 1.0
|
[
[
-2.607800092750898e-16,
4.25886075,
4.22568743246
],
[
-8.692666975836326e-17,
1.41962025,
1.4840065675399998
],
[
1.9047904999999998,
4.25886075,
1.3530090580980003
],
[
1.9047905,
1.41962025,
4.3566849419019995
]
] |
[
[
3.809581,
0,
2.3326955888712865e-16
],
[
-3.4770667903345305e-16,
5.678481,
3.4770667903345305e-16
],
[
0,
0,
5.709694
]
] |
[
70,
70,
12,
12
] |
[
1,
1,
1
] | -0.053889
| 0
| 0.009481
| 51
| 51
|
[
"Mg",
"Yb"
] |
mp-21340
|
mp-21340
|
HfGePt
|
# generated using pymatgen
data_HfGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99441300
_cell_length_b 6.65993300
_cell_length_c 7.72627200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGePt
_chemical_formula_sum 'Hf4 Ge4 Pt4'
_cell_volume 205.53832823
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.47036100 0.31649400 1
Hf Hf1 1 0.25000000 0.02963900 0.81649400 1
Hf Hf2 1 0.75000000 0.97036100 0.18350600 1
Hf Hf3 1 0.25000000 0.52963900 0.68350600 1
Ge Ge4 1 0.25000000 0.24960700 0.12114100 1
Ge Ge5 1 0.25000000 0.74960700 0.37885900 1
Ge Ge6 1 0.75000000 0.75039300 0.87885900 1
Ge Ge7 1 0.75000000 0.25039300 0.62114100 1
Pt Pt8 1 0.25000000 0.64437700 0.06461400 1
Pt Pt9 1 0.25000000 0.14437700 0.43538600 1
Pt Pt10 1 0.75000000 0.85562300 0.56461400 1
Pt Pt11 1 0.75000000 0.35562300 0.93538600 1
|
# generated using pymatgen
data_HfGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99441300
_cell_length_b 6.65993300
_cell_length_c 7.72627200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGePt
_chemical_formula_sum 'Hf4 Ge4 Pt4'
_cell_volume 205.53832823
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.47036100 0.68350600 1.0
Hf Hf1 1 0.25000000 0.02963900 0.18350600 1.0
Hf Hf2 1 0.75000000 0.97036100 0.81649400 1.0
Hf Hf3 1 0.25000000 0.52963900 0.31649400 1.0
Ge Ge4 1 0.25000000 0.24960700 0.87885900 1.0
Ge Ge5 1 0.25000000 0.74960700 0.62114100 1.0
Ge Ge6 1 0.75000000 0.75039300 0.12114100 1.0
Ge Ge7 1 0.75000000 0.25039300 0.37885900 1.0
Pt Pt8 1 0.25000000 0.64437700 0.93538600 1.0
Pt Pt9 1 0.25000000 0.14437700 0.56461400 1.0
Pt Pt10 1 0.75000000 0.85562300 0.43538600 1.0
Pt Pt11 1 0.75000000 0.35562300 0.06461400 1.0
|
[
[
2.9958097500000003,
3.1325727458129995,
2.445318730368
],
[
0.99860325,
0.19739375418699998,
6.308454730368
],
[
2.99580975,
6.462539245813,
1.4178172696320006
],
[
0.9986032499999998,
3.5273602541869997,
5.280953269632
],
[
0.9986032499999999,
1.662365896331,
0.9359683163520002
],
[
0.9986032499999997,
4.992332396331,
2.9271676836480003
],
[
2.99580975,
4.997567103669,
6.790303683648
],
[
2.9958097500000003,
1.6676006036689999,
4.799104316352
],
[
0.9986032499999998,
4.291507646741,
0.49922533900800037
],
[
0.9986032499999999,
0.961541146741,
3.363910660992
],
[
2.99580975,
5.698391853258999,
4.362361339008
],
[
2.9958097500000003,
2.368425353259,
7.227046660992
]
] |
[
[
3.994413,
0,
2.4458725474612883e-16
],
[
-4.0780328154929145e-16,
6.659933,
4.0780328154929145e-16
],
[
0,
0,
7.726272
]
] |
[
72,
72,
72,
72,
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.902559
| 0
| 0
| 62
| 62
|
[
"Hf",
"Ge",
"Pt"
] |
mp-18780
|
mp-18780
|
K2WO4
|
# generated using pymatgen
data_K2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04594933
_cell_length_b 7.04594933
_cell_length_c 7.69784408
_cell_angle_alpha 66.75273779
_cell_angle_beta 66.75273779
_cell_angle_gamma 53.02471305
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2WO4
_chemical_formula_sum 'K4 W2 O8'
_cell_volume 274.00308829
_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 0.50711700 0.50711700 0.76709200 1
K K1 1 0.49288300 0.49288300 0.23290800 1
K K2 1 0.15617200 0.15617200 0.25174200 1
K K3 1 0.84382800 0.84382800 0.74825800 1
W W4 1 0.17612200 0.17612200 0.77105800 1
W W5 1 0.82387800 0.82387800 0.22894200 1
O O6 1 0.37923400 0.90644500 0.92228300 1
O O7 1 0.09355500 0.62076600 0.07771700 1
O O8 1 0.62076600 0.09355500 0.07771700 1
O O9 1 0.90644500 0.37923400 0.92228300 1
O O10 1 0.91174800 0.91174800 0.36370600 1
O O11 1 0.08825200 0.08825200 0.63629400 1
O O12 1 0.33421400 0.33421400 0.61216700 1
O O13 1 0.66578600 0.66578600 0.38783300 1
|
# generated using pymatgen
data_K2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.60996800
_cell_length_b 6.29049400
_cell_length_c 7.69784408
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.17314917
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2WO4
_chemical_formula_sum 'K8 W4 O16'
_cell_volume 548.00617656
_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 0.49288300 0.00000000 0.76709200 1.0
K K1 1 0.00711700 0.50000000 0.23290800 1.0
K K2 1 0.34382800 0.50000000 0.25174200 1.0
K K3 1 0.15617200 0.00000000 0.74825800 1.0
K K4 1 0.99288300 0.50000000 0.76709200 1.0
K K5 1 0.50711700 0.00000000 0.23290800 1.0
K K6 1 0.84382800 0.00000000 0.25174200 1.0
K K7 1 0.65617200 0.50000000 0.74825800 1.0
W W8 1 0.32387800 0.50000000 0.77105800 1.0
W W9 1 0.17612200 0.00000000 0.22894200 1.0
W W10 1 0.82387800 0.00000000 0.77105800 1.0
W W11 1 0.67612200 0.50000000 0.22894200 1.0
O O12 1 0.35716050 0.26360550 0.92228300 1.0
O O13 1 0.14283950 0.76360550 0.07771700 1.0
O O14 1 0.14283950 0.23639450 0.07771700 1.0
O O15 1 0.35716050 0.73639450 0.92228300 1.0
O O16 1 0.08825200 0.00000000 0.36370600 1.0
O O17 1 0.41174800 0.50000000 0.63629400 1.0
O O18 1 0.16578600 0.50000000 0.61216700 1.0
O O19 1 0.33421400 0.00000000 0.38783300 1.0
O O20 1 0.85716050 0.76360550 0.92228300 1.0
O O21 1 0.64283950 0.26360550 0.07771700 1.0
O O22 1 0.64283950 0.73639450 0.07771700 1.0
O O23 1 0.85716050 0.23639450 0.92228300 1.0
O O24 1 0.58825200 0.50000000 0.36370600 1.0
O O25 1 0.91174800 0.00000000 0.63629400 1.0
O O26 1 0.66578600 0.00000000 0.61216700 1.0
O O27 1 0.83421400 0.50000000 0.38783300 1.0
|
[
[
-1.816333203257001e-17,
5.577960439497681,
3.163504006744328
],
[
3.1452470012066343,
0.08054313994985544,
1.753304204427744
],
[
3.1452470012066347,
3.8911039374285754,
0.025474662972621485
],
[
-6.945649545333216e-16,
1.7673996420189602,
4.89133354819945
],
[
3.1452470012066347,
3.665329644608619,
4.134051590388136
],
[
7.958670959861319e-16,
1.9931739348389184,
0.7827566207839346
],
[
1.6582088167531506,
4.041987935374545,
5.113038408777603
],
[
4.803455817959785,
1.6165156440729926,
-0.19623019760553367
],
[
1.4870381844534837,
1.616515644072993,
-0.19623019760553423
],
[
-1.658208816753151,
4.041987935374546,
5.113038408777602
],
[
-7.137621384409904e-16,
0.9987485157868069,
2.3088881239688757
],
[
3.145247001206634,
4.65975506366073,
2.607920087203196
],
[
3.1452470012066343,
1.8762013488445788,
3.790252491822346
],
[
1.40803842412733e-16,
3.7823022306029577,
1.1265557193497249
]
] |
[
[
6.2904940024132685,
0,
3.851816672555516e-16
],
[
-3.1452470012066343,
5.658503579447538,
-2.78103586882793
],
[
0,
0,
7.69784408
]
] |
[
19,
19,
19,
19,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.262349
| 4.5137
| 0
| 12
| 12
|
[
"K",
"O",
"W"
] |
mp-1542973
|
mp-1542973
|
ZnCoF6
|
# generated using pymatgen
data_ZnCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43062893
_cell_length_b 5.43062893
_cell_length_c 5.43062926
_cell_angle_alpha 58.30649934
_cell_angle_beta 58.30649934
_cell_angle_gamma 58.30650211
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoF6
_chemical_formula_sum 'Zn1 Co1 F6'
_cell_volume 108.85723444
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.67219500 0.85081800 0.23768500 1
F F3 1 0.85081800 0.23768500 0.67219500 1
F F4 1 0.76231500 0.32780500 0.14918200 1
F F5 1 0.14918200 0.76231500 0.32780500 1
F F6 1 0.32780500 0.14918200 0.76231500 1
F F7 1 0.23768500 0.67219500 0.85081800 1
|
# generated using pymatgen
data_ZnCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29103197
_cell_length_b 5.29103197
_cell_length_c 13.46998621
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCoF6
_chemical_formula_sum 'Zn3 Co3 F18'
_cell_volume 326.57170510
_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
Zn Zn0 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn1 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.66666667 0.33333333 0.83333333 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Co Co4 1 0.66666667 0.33333333 0.33333333 1.0
Co Co5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.41862900 0.01588100 0.25356600 1.0
F F7 1 0.59725200 0.58137100 0.25356600 1.0
F F8 1 0.68254767 0.93058533 0.07976733 1.0
F F9 1 0.06941467 0.75196233 0.07976733 1.0
F F10 1 0.24803767 0.31745233 0.07976733 1.0
F F11 1 0.98411900 0.40274800 0.25356600 1.0
F F12 1 0.08529567 0.34921433 0.58689933 1.0
F F13 1 0.26391867 0.91470433 0.58689933 1.0
F F14 1 0.34921433 0.26391867 0.41310067 1.0
F F15 1 0.73608133 0.08529567 0.41310067 1.0
F F16 1 0.91470433 0.65078567 0.41310067 1.0
F F17 1 0.65078567 0.73608133 0.58689933 1.0
F F18 1 0.75196233 0.68254767 0.92023267 1.0
F F19 1 0.93058533 0.24803767 0.92023267 1.0
F F20 1 0.01588100 0.59725200 0.74643400 1.0
F F21 1 0.40274800 0.41862900 0.74643400 1.0
F F22 1 0.58137100 0.98411900 0.74643400 1.0
F F23 1 0.31745233 0.06941467 0.92023267 1.0
|
[
[
3.106131257539828,
2.1690194332879624,
5.292826477152426
],
[
0,
0,
0
],
[
5.001226368101103,
2.916008035918004,
5.225144494043677
],
[
2.4523624282530405,
3.690881552382394,
4.105189821337477
],
[
2.72793312565808,
3.3069520985738254,
6.940866031641283
],
[
3.7599000868266153,
0.6471573141935296,
6.480463132967374
],
[
1.2110361469785527,
1.4220308306579208,
5.360508460261174
],
[
3.484329389421576,
1.0310867680020985,
3.644786922663569
]
] |
[
[
4.620763097569372,
0,
2.577511847152426
],
[
1.5914994175102835,
4.338038866575924,
2.577511847152426
],
[
0,
0,
5.43062926
]
] |
[
30,
27,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.107128
| 0.7153
| 0
| 148
| 148
|
[
"Co",
"F",
"Zn"
] |
mp-1185254
|
mp-1185254
|
LiYb2In
|
# generated using pymatgen
data_LiYb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42607864
_cell_length_b 5.42607864
_cell_length_c 5.42607864
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2In
_chemical_formula_sum 'Li1 Yb2 In1'
_cell_volume 112.96482990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.25000000 0.25000000 0.25000000 1
Yb Yb2 1 0.75000000 0.75000000 0.75000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiYb2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67363400
_cell_length_b 7.67363400
_cell_length_c 7.67363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb2In
_chemical_formula_sum 'Li4 Yb8 In4'
_cell_volume 451.85932015
_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
Yb Yb4 1 0.75000000 0.25000000 0.75000000 1.0
Yb Yb5 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb6 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb7 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb8 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb9 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb10 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb11 1 0.25000000 0.75000000 0.25000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.699121945172117,
3.322780993053725,
8.13911796
],
[
1.5663739817240392,
1.1075936643512423,
2.7130393199999996
],
[
3.1327479634480784,
2.2151873287024837,
5.42607864
]
] |
[
[
4.699121945172117,
0,
2.7130393200000005
],
[
1.5663739817240383,
4.430374657404966,
2.7130393200000005
],
[
0,
0,
5.42607864
]
] |
[
3,
70,
70,
49
] |
[
1,
1,
1
] | -0.274859
| 0
| 0.009484
| 225
| 225
|
[
"In",
"Li",
"Yb"
] |
mp-867865
|
mp-867865
|
ReRh3
|
# generated using pymatgen
data_ReRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51193858
_cell_length_b 5.51193858
_cell_length_c 4.36631600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000694
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReRh3
_chemical_formula_sum 'Re2 Rh6'
_cell_volume 114.88266551
_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
Re Re0 1 0.33333300 0.66666700 0.75000000 1
Re Re1 1 0.66666700 0.33333300 0.25000000 1
Rh Rh2 1 0.16895900 0.33791700 0.25000000 1
Rh Rh3 1 0.66208300 0.83104100 0.25000000 1
Rh Rh4 1 0.16895900 0.83104100 0.25000000 1
Rh Rh5 1 0.83104100 0.66208300 0.75000000 1
Rh Rh6 1 0.33791700 0.16895900 0.75000000 1
Rh Rh7 1 0.83104100 0.16895900 0.75000000 1
|
# generated using pymatgen
data_ReRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51193858
_cell_length_b 5.51193858
_cell_length_c 4.36631600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReRh3
_chemical_formula_sum 'Re2 Rh6'
_cell_volume 114.88267361
_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
Re Re0 1 0.33333333 0.66666667 0.75000000 1.0
Re Re1 1 0.66666667 0.33333333 0.25000000 1.0
Rh Rh2 1 0.16895850 0.33791700 0.25000000 1.0
Rh Rh3 1 0.66208300 0.83104150 0.25000000 1.0
Rh Rh4 1 0.16895850 0.83104150 0.25000000 1.0
Rh Rh5 1 0.83104150 0.66208300 0.75000000 1.0
Rh Rh6 1 0.33791700 0.16895850 0.75000000 1.0
Rh Rh7 1 0.83104150 0.16895850 0.75000000 1.0
|
[
[
1.0915790000000012,
3.1823190003735786,
3.8546110781926753e-7
],
[
3.2747370000000005,
1.5911595001867893,
2.755969482730554
],
[
3.2747370000000013,
3.966956346584188,
-1.3590368756302726
],
[
3.2747370000000005,
1.6130395344738577,
-0.0000025605884977000484
],
[
3.2747370000000013,
3.966956346584188,
1.3590323246936469
],
[
1.0915790000000003,
0.8065221539761794,
4.115006743821935
],
[
1.0915790000000012,
3.1604389660865095,
2.7559724287801606
],
[
1.0915790000000003,
0.806522153976179,
1.3969375434980154
]
] |
[
[
4.366316,
0,
2.6735974567329374e-16
],
[
1.827559037224617e-15,
4.773478500560367,
-2.755968711808338
],
[
0,
0,
5.51193858
]
] |
[
75,
75,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.0734
| 0
| 0
| 194
| 194
|
[
"Re",
"Rh"
] |
mp-753425
|
mp-753425
|
LiCuCO3
|
# generated using pymatgen
data_LiCuCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09949306
_cell_length_b 4.09949306
_cell_length_c 8.79820700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.40572531
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuCO3
_chemical_formula_sum 'Li2 Cu2 C2 O6'
_cell_volume 145.87341745
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.36211600 1
Li Li1 1 0.75000000 0.25000000 0.63788400 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1
C C4 1 0.75000000 0.25000000 0.28379700 1
C C5 1 0.25000000 0.75000000 0.71620300 1
O O6 1 0.96665800 0.46665800 0.21037200 1
O O7 1 0.75000000 0.25000000 0.42663300 1
O O8 1 0.53334200 0.03334200 0.21037200 1
O O9 1 0.03334200 0.53334200 0.78962800 1
O O10 1 0.25000000 0.75000000 0.57336700 1
O O11 1 0.46665800 0.96665800 0.78962800 1
|
# generated using pymatgen
data_LiCuCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30270800
_cell_length_b 6.25337200
_cell_length_c 8.79820700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuCO3
_chemical_formula_sum 'Li4 Cu4 C4 O12'
_cell_volume 291.74683444
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.25000000 0.36211600 1.0
Li Li1 1 0.50000000 0.75000000 0.63788400 1.0
Li Li2 1 0.00000000 0.75000000 0.36211600 1.0
Li Li3 1 0.00000000 0.25000000 0.63788400 1.0
Cu Cu4 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu5 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu6 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu7 1 0.75000000 0.25000000 0.00000000 1.0
C C8 1 0.50000000 0.75000000 0.28379700 1.0
C C9 1 0.50000000 0.25000000 0.71620300 1.0
C C10 1 0.00000000 0.25000000 0.28379700 1.0
C C11 1 0.00000000 0.75000000 0.71620300 1.0
O O12 1 0.71665800 0.75000000 0.21037200 1.0
O O13 1 0.50000000 0.75000000 0.42663300 1.0
O O14 1 0.28334200 0.75000000 0.21037200 1.0
O O15 1 0.28334200 0.25000000 0.78962800 1.0
O O16 1 0.50000000 0.25000000 0.57336700 1.0
O O17 1 0.71665800 0.25000000 0.78962800 1.0
O O18 1 0.21665800 0.25000000 0.21037200 1.0
O O19 1 0.00000000 0.25000000 0.42663300 1.0
O O20 1 0.78334200 0.25000000 0.21037200 1.0
O O21 1 0.78334200 0.75000000 0.78962800 1.0
O O22 1 0.00000000 0.75000000 0.57336700 1.0
O O23 1 0.21665800 0.75000000 0.78962800 1.0
|
[
[
2.9071303478282746,
1.0110947010037536,
5.612235473988
],
[
0.5224049234848233,
3.033284103011261,
3.185971526012
],
[
2.04974653,
3.339237011977748e-18,
8.798207
],
[
-0.33497889434345124,
2.0221894020075073,
1.255107763513947e-16
],
[
0.5224049234848233,
3.033284103011261,
6.301302248021
],
[
2.9071303478282746,
1.0110947010037536,
2.4969047519790006
],
[
1.2654411762969764,
3.909531125931546,
6.947310596996
],
[
0.5224049234848233,
3.033284103011261,
5.044601552969
],
[
-0.22063132932732987,
2.1570370800909755,
6.947310596996
],
[
2.164094095016121,
0.13484767808346854,
1.850896403004
],
[
2.9071303478282746,
1.0110947010037536,
3.7536054470310005
],
[
3.650166600640428,
1.8873417239240384,
1.8508964030040003
]
] |
[
[
4.09949306,
0,
2.510215527027894e-16
],
[
-0.6699577886869025,
4.044378804015015,
2.510215527027894e-16
],
[
0,
0,
8.798207
]
] |
[
3,
3,
29,
29,
6,
6,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.680999
| 1.7254
| 0.046881
| 67
| 67
|
[
"C",
"Cu",
"Li",
"O"
] |
mp-9130
|
mp-9130
|
CrSbS3
|
# generated using pymatgen
data_CrSbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66086000
_cell_length_b 8.87906700
_cell_length_c 12.84671300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSbS3
_chemical_formula_sum 'Cr4 Sb4 S12'
_cell_volume 417.58267864
_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
Cr Cr0 1 0.75000000 0.34336500 0.45634000 1
Cr Cr1 1 0.25000000 0.65663500 0.54366000 1
Cr Cr2 1 0.75000000 0.84336500 0.04366000 1
Cr Cr3 1 0.25000000 0.15663500 0.95634000 1
Sb Sb4 1 0.75000000 0.97440200 0.65972200 1
Sb Sb5 1 0.25000000 0.02559800 0.34027800 1
Sb Sb6 1 0.75000000 0.47440200 0.84027800 1
Sb Sb7 1 0.25000000 0.52559800 0.15972200 1
S S8 1 0.75000000 0.21180500 0.29092500 1
S S9 1 0.25000000 0.17342400 0.51310100 1
S S10 1 0.75000000 0.32657600 0.01310100 1
S S11 1 0.25000000 0.67342400 0.98689900 1
S S12 1 0.25000000 0.49659400 0.39558000 1
S S13 1 0.75000000 0.50340600 0.60442000 1
S S14 1 0.25000000 0.99659400 0.10442000 1
S S15 1 0.25000000 0.78819500 0.70907500 1
S S16 1 0.75000000 0.71180500 0.20907500 1
S S17 1 0.25000000 0.28819500 0.79092500 1
S S18 1 0.75000000 0.00340600 0.89558000 1
S S19 1 0.75000000 0.82657600 0.48689900 1
|
# generated using pymatgen
data_CrSbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66086000
_cell_length_b 8.87906700
_cell_length_c 12.84671300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSbS3
_chemical_formula_sum 'Cr4 Sb4 S12'
_cell_volume 417.58267864
_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
Cr Cr0 1 0.75000000 0.84336500 0.95634000 1.0
Cr Cr1 1 0.25000000 0.15663500 0.04366000 1.0
Cr Cr2 1 0.75000000 0.34336500 0.54366000 1.0
Cr Cr3 1 0.25000000 0.65663500 0.45634000 1.0
Sb Sb4 1 0.75000000 0.47440200 0.15972200 1.0
Sb Sb5 1 0.25000000 0.52559800 0.84027800 1.0
Sb Sb6 1 0.75000000 0.97440200 0.34027800 1.0
Sb Sb7 1 0.25000000 0.02559800 0.65972200 1.0
S S8 1 0.75000000 0.71180500 0.79092500 1.0
S S9 1 0.25000000 0.67342400 0.01310100 1.0
S S10 1 0.75000000 0.82657600 0.51310100 1.0
S S11 1 0.25000000 0.17342400 0.48689900 1.0
S S12 1 0.25000000 0.99659400 0.89558000 1.0
S S13 1 0.75000000 0.00340600 0.10442000 1.0
S S14 1 0.25000000 0.49659400 0.60442000 1.0
S S15 1 0.25000000 0.28819500 0.20907500 1.0
S S16 1 0.75000000 0.21180500 0.70907500 1.0
S S17 1 0.25000000 0.78819500 0.29092500 1.0
S S18 1 0.75000000 0.50340600 0.39558000 1.0
S S19 1 0.75000000 0.32657600 0.98689900 1.0
|
[
[
2.745645,
3.0487608404549995,
5.862469010420001
],
[
0.9152149999999997,
5.830306159544999,
6.98424398958
],
[
2.7456449999999997,
7.488294340455,
0.5608874895800006
],
[
0.9152149999999999,
1.3907726595449998,
12.285825510419999
],
[
2.7456449999999997,
8.651780642934,
8.475259193786
],
[
0.915215,
0.22728635706599998,
4.371453806214
],
[
2.7456449999999997,
4.212247142933999,
10.794810306214
],
[
0.9152149999999997,
4.666819857066,
2.0519026937860003
],
[
2.745645,
1.8806307859349998,
3.737429979525
],
[
0.9152149999999999,
1.5398433154079998,
6.591661287013
],
[
2.745645,
2.8996901845919996,
0.16830478701300033
],
[
0.9152149999999997,
5.979376815408,
12.678408212987
],
[
0.9152149999999998,
4.4092913977979995,
5.08190272854
],
[
2.7456449999999997,
4.469775602202,
7.764810271459999
],
[
0.9152149999999994,
8.848824897797998,
1.3414537714600006
],
[
0.9152149999999996,
6.998436214064999,
9.109283020475
],
[
2.7456449999999997,
6.320164285934999,
2.6859265204750007
],
[
0.9152149999999999,
2.5589027140649994,
10.160786479525
],
[
2.745645,
0.030242102202,
11.50525922854
],
[
2.7456449999999997,
7.339223684591999,
6.255051712987001
]
] |
[
[
3.66086,
0,
2.2416302405632896e-16
],
[
-5.436860490482445e-16,
8.879067,
5.436860490482445e-16
],
[
0,
0,
12.846713
]
] |
[
24,
24,
24,
24,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.786257
| 0
| 0
| 62
| 62
|
[
"Cr",
"S",
"Sb"
] |
mp-1189171
|
mp-1189171
|
Zn2NCl
|
# generated using pymatgen
data_Zn2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99718700
_cell_length_b 6.18923900
_cell_length_c 7.44251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2NCl
_chemical_formula_sum 'Zn8 N4 Cl4'
_cell_volume 276.25129947
_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
Zn Zn0 1 0.85115600 0.37797100 0.32456000 1
Zn Zn1 1 0.35115600 0.62202900 0.67544000 1
Zn Zn2 1 0.35115600 0.12202900 0.82456000 1
Zn Zn3 1 0.85115600 0.87797100 0.17544000 1
Zn Zn4 1 0.70132800 0.47141100 0.94838700 1
Zn Zn5 1 0.20132800 0.52858900 0.05161300 1
Zn Zn6 1 0.20132800 0.02858900 0.44838700 1
Zn Zn7 1 0.70132800 0.97141100 0.55161300 1
N N8 1 0.90181800 0.57575300 0.12704600 1
N N9 1 0.40181800 0.42424700 0.87295400 1
N N10 1 0.40181800 0.92424700 0.62704600 1
N N11 1 0.90181800 0.07575300 0.37295400 1
Cl Cl12 1 0.40157800 0.41821800 0.37828600 1
Cl Cl13 1 0.90157800 0.58178200 0.62171400 1
Cl Cl14 1 0.90157800 0.08178200 0.87828600 1
Cl Cl15 1 0.40157800 0.91821800 0.12171400 1
|
# generated using pymatgen
data_Zn2NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99718700
_cell_length_b 6.18923900
_cell_length_c 7.44251100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2NCl
_chemical_formula_sum 'Zn8 N4 Cl4'
_cell_volume 276.25129947
_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
Zn Zn0 1 0.85115600 0.37797100 0.32456000 1.0
Zn Zn1 1 0.35115600 0.62202900 0.67544000 1.0
Zn Zn2 1 0.35115600 0.12202900 0.82456000 1.0
Zn Zn3 1 0.85115600 0.87797100 0.17544000 1.0
Zn Zn4 1 0.70132800 0.47141100 0.94838700 1.0
Zn Zn5 1 0.20132800 0.52858900 0.05161300 1.0
Zn Zn6 1 0.20132800 0.02858900 0.44838700 1.0
Zn Zn7 1 0.70132800 0.97141100 0.55161300 1.0
N N8 1 0.90181800 0.57575300 0.12704600 1.0
N N9 1 0.40181800 0.42424700 0.87295400 1.0
N N10 1 0.40181800 0.92424700 0.62704600 1.0
N N11 1 0.90181800 0.07575300 0.37295400 1.0
Cl Cl12 1 0.40157800 0.41821800 0.37828600 1.0
Cl Cl13 1 0.90157800 0.58178200 0.62171400 1.0
Cl Cl14 1 0.90157800 0.08178200 0.87828600 1.0
Cl Cl15 1 0.40157800 0.91821800 0.12171400 1.0
|
[
[
5.104541698172,
2.339352854069,
2.4155413701600006
],
[
2.105948198172,
3.8498861459310003,
5.026969629840001
],
[
2.1059481981720003,
0.7552666459309999,
6.1367968701599995
],
[
5.104541698172,
5.433972354069,
1.3057141298400006
],
[
4.205995164336,
2.917675346229,
7.058380679757
],
[
1.207401664336,
3.2715636537709996,
0.38413032024300026
],
[
1.2074016643360002,
0.17694415377099998,
3.337125179757
],
[
4.205995164336,
6.012294846229,
4.105385820243001
],
[
5.408371185966001,
3.5634729219669996,
0.9455412525060004
],
[
2.409777685966,
2.6257660780329997,
6.496969747494
],
[
2.4097776859659996,
5.720385578033,
4.666796752506
],
[
5.408371185966001,
0.468853421967,
2.775714247494
],
[
2.408338361086,
2.588451156102,
2.815397716146
],
[
5.406931861086,
3.600787843898,
4.627113283854
],
[
5.406931861086,
0.5061683438979999,
6.536653216146
],
[
2.4083383610859994,
5.683070656101999,
0.9058577838540005
]
] |
[
[
5.997187,
0,
3.672217931719059e-16
],
[
-3.7898158652539825e-16,
6.189239,
3.7898158652539825e-16
],
[
0,
0,
7.442511
]
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
7,
7,
7,
7,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.712218
| 1.9705
| 0
| 33
| 33
|
[
"Cl",
"N",
"Zn"
] |
mp-1104966
|
mp-1104966
|
CsGdTe4
|
# generated using pymatgen
data_CsGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92026600
_cell_length_b 6.92026600
_cell_length_c 9.57387900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGdTe4
_chemical_formula_sum 'Cs2 Gd2 Te8'
_cell_volume 458.49384568
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.00000000 1
Cs Cs1 1 0.00000000 0.00000000 0.00000000 1
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1
Gd Gd3 1 0.00000000 0.00000000 0.50000000 1
Te Te4 1 0.35580500 0.85580500 0.30630500 1
Te Te5 1 0.85580500 0.64419500 0.30630500 1
Te Te6 1 0.14419500 0.35580500 0.30630500 1
Te Te7 1 0.64419500 0.14419500 0.30630500 1
Te Te8 1 0.14419500 0.64419500 0.69369500 1
Te Te9 1 0.64419500 0.85580500 0.69369500 1
Te Te10 1 0.35580500 0.14419500 0.69369500 1
Te Te11 1 0.85580500 0.35580500 0.69369500 1
|
# generated using pymatgen
data_CsGdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92026600
_cell_length_b 6.92026600
_cell_length_c 9.57387900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGdTe4
_chemical_formula_sum 'Cs2 Gd2 Te8'
_cell_volume 458.49384568
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd3 1 0.00000000 0.00000000 0.50000000 1.0
Te Te4 1 0.35580500 0.85580500 0.30630500 1.0
Te Te5 1 0.85580500 0.64419500 0.30630500 1.0
Te Te6 1 0.14419500 0.35580500 0.30630500 1.0
Te Te7 1 0.64419500 0.14419500 0.30630500 1.0
Te Te8 1 0.14419500 0.64419500 0.69369500 1.0
Te Te9 1 0.64419500 0.85580500 0.69369500 1.0
Te Te10 1 0.35580500 0.14419500 0.69369500 1.0
Te Te11 1 0.85580500 0.35580500 0.69369500 1.0
|
[
[
3.460133,
3.460133,
4.2374408030741285e-16
],
[
0,
0,
0
],
[
3.460133,
3.460133,
4.7869395
],
[
0,
0,
4.7869395
],
[
2.4622652441299993,
5.92239824413,
2.9325270070950005
],
[
5.92239824413,
4.45800075587,
2.9325270070950005
],
[
0.9978677558699998,
2.4622652441299997,
2.932527007095
],
[
4.45800075587,
0.9978677558699999,
2.932527007095
],
[
0.9978677558699997,
4.45800075587,
6.641351992904999
],
[
4.45800075587,
5.92239824413,
6.641351992905
],
[
2.4622652441299997,
0.9978677558699999,
6.641351992904999
],
[
5.92239824413,
2.4622652441299997,
6.641351992905
]
] |
[
[
6.920266,
0,
4.2374408030741285e-16
],
[
-4.2374408030741285e-16,
6.920266,
4.2374408030741285e-16
],
[
0,
0,
9.573879
]
] |
[
55,
55,
64,
64,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.240216
| 0.0366
| 0
| 125
| 125
|
[
"Cs",
"Gd",
"Te"
] |
mp-7548
|
mp-7548
|
BaSe3
|
# generated using pymatgen
data_BaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42079200
_cell_length_b 7.42079200
_cell_length_c 4.29856300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSe3
_chemical_formula_sum 'Ba2 Se6'
_cell_volume 236.71392886
_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
Se Se2 1 0.80815100 0.69184900 0.48698700 1
Se Se3 1 0.30815100 0.80815100 0.51301300 1
Se Se4 1 0.00000000 0.50000000 0.17866900 1
Se Se5 1 0.50000000 0.00000000 0.82133100 1
Se Se6 1 0.19184900 0.30815100 0.48698700 1
Se Se7 1 0.69184900 0.19184900 0.51301300 1
|
# generated using pymatgen
data_BaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42079200
_cell_length_b 7.42079200
_cell_length_c 4.29856300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSe3
_chemical_formula_sum 'Ba2 Se6'
_cell_volume 236.71392886
_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
Se Se2 1 0.69184900 0.80815100 0.48698700 1.0
Se Se3 1 0.80815100 0.30815100 0.51301300 1.0
Se Se4 1 0.50000000 0.00000000 0.17866900 1.0
Se Se5 1 0.00000000 0.50000000 0.82133100 1.0
Se Se6 1 0.30815100 0.19184900 0.48698700 1.0
Se Se7 1 0.19184900 0.69184900 0.51301300 1.0
|
[
[
-2.2719622924845706e-16,
3.7103959999999994,
3.710396
],
[
0,
0,
0
],
[
2.093344299680999,
5.997120475591999,
5.1340675244080005
],
[
2.205218700319,
2.286724475592,
5.997120475591999
],
[
0.7680199526469995,
7.420792,
3.710396
],
[
3.530543047352999,
3.7103959999999994,
4.433796413580967e-16
],
[
2.0933442996809997,
1.4236715244079996,
2.286724475592
],
[
2.2052187003189996,
5.1340675244080005,
1.423671524408
]
] |
[
[
4.298563,
0,
2.6321107094416217e-16
],
[
-4.543924584969142e-16,
7.420792,
4.543924584969142e-16
],
[
0,
0,
7.420792
]
] |
[
56,
56,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.391278
| 0.9444
| 0
| 113
| 113
|
[
"Ba",
"Se"
] |
mp-2691
|
mp-2691
|
CdSe
|
# generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39313705
_cell_length_b 4.39313705
_cell_length_c 4.39313705
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSe
_chemical_formula_sum 'Cd1 Se1'
_cell_volume 59.95277066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21283400
_cell_length_b 6.21283400
_cell_length_c 6.21283400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSe
_chemical_formula_sum 'Cd4 Se4'
_cell_volume 239.81108234
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.75000000 0.75000000 0.25000000 1.0
Se Se5 1 0.75000000 0.25000000 0.75000000 1.0
Se Se6 1 0.25000000 0.75000000 0.75000000 1.0
Se Se7 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2681894292022091,
0.8967453452179789,
2.1965685249999995
]
] |
[
[
3.804568287606628,
0,
2.1965685249999995
],
[
1.2681894292022087,
3.5869813808719173,
2.1965685249999995
],
[
0,
0,
4.39313705
]
] |
[
48,
34
] |
[
1,
1,
1
] | -0.855607
| 0.5095
| 0
| 216
| 216
|
[
"Cd",
"Se"
] |
mp-1214622
|
mp-1214622
|
Ba2SmTaO6
|
# generated using pymatgen
data_Ba2SmTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11448952
_cell_length_b 6.11448952
_cell_length_c 6.11448952
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmTaO6
_chemical_formula_sum 'Ba2 Sm1 Ta1 O6'
_cell_volume 161.64624337
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.23280100 0.76719900 0.23280100 1
O O5 1 0.76719900 0.23280100 0.76719900 1
O O6 1 0.23280100 0.23280100 0.76719900 1
O O7 1 0.23280100 0.76719900 0.76719900 1
O O8 1 0.76719900 0.76719900 0.23280100 1
O O9 1 0.76719900 0.23280100 0.23280100 1
|
# generated using pymatgen
data_Ba2SmTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64719401
_cell_length_b 8.64719401
_cell_length_c 8.64719401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmTaO6
_chemical_formula_sum 'Ba8 Sm4 Ta4 O24'
_cell_volume 646.58497488
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm8 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm11 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta12 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta13 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta14 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.73280100 1.0
O O17 1 0.00000000 0.50000000 0.26719900 1.0
O O18 1 0.73280100 0.50000000 0.00000000 1.0
O O19 1 0.00000000 0.76719900 0.00000000 1.0
O O20 1 0.76719900 0.00000000 0.00000000 1.0
O O21 1 0.00000000 0.23280100 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.23280100 1.0
O O23 1 0.00000000 0.00000000 0.76719900 1.0
O O24 1 0.73280100 0.00000000 0.50000000 1.0
O O25 1 0.00000000 0.26719900 0.50000000 1.0
O O26 1 0.76719900 0.50000000 0.50000000 1.0
O O27 1 0.00000000 0.73280100 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.23280100 1.0
O O29 1 0.50000000 0.50000000 0.76719900 1.0
O O30 1 0.23280100 0.50000000 0.50000000 1.0
O O31 1 0.50000000 0.76719900 0.50000000 1.0
O O32 1 0.26719900 0.00000000 0.50000000 1.0
O O33 1 0.50000000 0.23280100 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.73280100 1.0
O O35 1 0.50000000 0.00000000 0.26719900 1.0
O O36 1 0.23280100 0.00000000 0.00000000 1.0
O O37 1 0.50000000 0.26719900 0.00000000 1.0
O O38 1 0.26719900 0.50000000 0.00000000 1.0
O O39 1 0.50000000 0.73280100 0.00000000 1.0
|
[
[
1.7651010851645712,
1.248114946799605,
3.0572447600000006
],
[
5.295303255493717,
3.744344840398809,
9.17173428
],
[
3.5302021703291446,
2.4962298935992067,
6.114489520000001
],
[
0,
0,
0
],
[
2.5869356806193684,
3.8302101562788344,
7.74827500525448
],
[
4.473468660038922,
1.1622496309195787,
4.480704034745521
],
[
1.6436691909095902,
1.1622496309195782,
6.114489519999999
],
[
4.473468660038922,
1.1622496309195787,
7.74827500525448
],
[
5.4167351497487,
3.830210156278835,
6.114489520000001
],
[
2.5869356806193675,
3.8302101562788344,
4.4807040347455205
]
] |
[
[
5.295303255493718,
0,
3.057244760000001
],
[
1.7651010851645728,
4.9924597871984115,
3.0572447600000006
],
[
0,
0,
6.114489519999999
]
] |
[
56,
56,
62,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.519241
| 3.3704
| 0
| 225
| 225
|
[
"Ba",
"O",
"Sm",
"Ta"
] |
mp-23305
|
mp-23305
|
EuI2
|
# generated using pymatgen
data_EuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23768500
_cell_length_b 7.81652500
_cell_length_c 8.02929335
_cell_angle_alpha 80.77407614
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuI2
_chemical_formula_sum 'Eu4 I8'
_cell_volume 510.31867643
_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 0.94564600 0.21540700 0.18987400 1
Eu Eu1 1 0.44564600 0.78459300 0.31012600 1
Eu Eu2 1 0.05435400 0.78459300 0.81012600 1
Eu Eu3 1 0.55435400 0.21540700 0.68987400 1
I I4 1 0.76936600 0.92952800 0.50474300 1
I I5 1 0.26936600 0.07047200 0.99525700 1
I I6 1 0.23063400 0.07047200 0.49525700 1
I I7 1 0.73063400 0.92952800 0.00474300 1
I I8 1 0.88909700 0.40580700 0.79220200 1
I I9 1 0.38909700 0.59419300 0.70779800 1
I I10 1 0.11090300 0.59419300 0.20779800 1
I I11 1 0.61090300 0.40580700 0.29220200 1
|
# generated using pymatgen
data_EuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81652500
_cell_length_b 8.23768500
_cell_length_c 8.02929335
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.22592386
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuI2
_chemical_formula_sum 'Eu4 I8'
_cell_volume 510.31867668
_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 0.78459300 0.05435400 0.18987400 1.0
Eu Eu1 1 0.21540700 0.55435400 0.31012600 1.0
Eu Eu2 1 0.21540700 0.94564600 0.81012600 1.0
Eu Eu3 1 0.78459300 0.44564600 0.68987400 1.0
I I4 1 0.07047200 0.23063400 0.50474300 1.0
I I5 1 0.92952800 0.73063400 0.99525700 1.0
I I6 1 0.92952800 0.76936600 0.49525700 1.0
I I7 1 0.07047200 0.26936600 0.00474300 1.0
I I8 1 0.59419300 0.11090300 0.79220200 1.0
I I9 1 0.40580700 0.61090300 0.70779800 1.0
I I10 1 0.40580700 0.88909700 0.20779800 1.0
I I11 1 0.59419300 0.38909700 0.29220200 1.0
|
[
[
5.888362391422745,
1.5048321471766695,
0.44775113049000065
],
[
1.284503108323784,
2.457880354736888,
4.566593630490001
],
[
0.6408436080703107,
6.420592856650445,
7.789933869510001
],
[
5.244702891169272,
5.467544649090226,
3.67109136951
],
[
-0.09891910447287701,
4.00030279270671,
1.8998902422900006
],
[
5.984465603712459,
7.887834713033961,
6.018732742290002
],
[
6.628125103965932,
3.925122211120405,
6.337794757710001
],
[
0.5447403957805962,
0.03759029079315235,
2.2189522577099994
],
[
3.624707752485396,
6.278537538881848,
0.9135839795549996
],
[
2.260838746754185,
5.609599966858824,
5.032426479555001
],
[
2.9044982470076577,
1.6468874649452667,
7.324101020445001
],
[
4.268367252738869,
2.3158250369682905,
3.205258520445001
]
] |
[
[
7.816525,
0,
4.786241160852633e-16
],
[
-1.2873190005069464,
7.925425003827114,
4.916524200246315e-16
],
[
0,
0,
8.237685
]
] |
[
63,
63,
63,
63,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.860377
| 1.4334
| 0.013159
| 14
| 14
|
[
"Eu",
"I"
] |
mp-754409
|
mp-754409
|
HoBO3
|
# generated using pymatgen
data_HoBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27271891
_cell_length_b 6.27271891
_cell_length_c 6.27271915
_cell_angle_alpha 46.82821797
_cell_angle_beta 46.82821797
_cell_angle_gamma 46.82822566
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBO3
_chemical_formula_sum 'Ho2 B2 O6'
_cell_volume 119.95586286
_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 0.50000000 0.50000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.75000000 0.75000000 0.75000000 1
B B3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.47163200 0.75000000 0.02836800 1
O O5 1 0.97163200 0.52836800 0.25000000 1
O O6 1 0.25000000 0.97163200 0.52836800 1
O O7 1 0.75000000 0.02836800 0.47163200 1
O O8 1 0.02836800 0.47163200 0.75000000 1
O O9 1 0.52836800 0.25000000 0.97163200 1
|
# generated using pymatgen
data_HoBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98522966
_cell_length_b 4.98522966
_cell_length_c 16.72021204
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBO3
_chemical_formula_sum 'Ho6 B6 O18'
_cell_volume 359.86760480
_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
Ho Ho0 1 0.33333333 0.66666667 0.16666667 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho2 1 1.00000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho4 1 0.66666667 0.33333333 0.83333333 1.0
Ho Ho5 1 0.33333333 0.66666667 0.66666667 1.0
B B6 1 0.66666667 0.33333333 0.08333333 1.0
B B7 1 0.00000000 0.00000000 0.25000000 1.0
B B8 1 0.33333333 0.66666667 0.41666667 1.0
B B9 1 0.66666667 0.33333333 0.58333333 1.0
B B10 1 0.00000000 0.00000000 0.75000000 1.0
B B11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.38829867 0.05496533 0.08333333 1.0
O O13 1 0.72163200 0.00000000 0.25000000 1.0
O O14 1 0.00000000 0.72163200 0.25000000 1.0
O O15 1 0.66666667 0.61170133 0.08333333 1.0
O O16 1 0.94503467 0.33333333 0.08333333 1.0
O O17 1 0.27836800 0.27836800 0.25000000 1.0
O O18 1 0.05496533 0.38829867 0.41666667 1.0
O O19 1 0.38829867 0.33333333 0.58333333 1.0
O O20 1 0.66666667 0.05496533 0.58333333 1.0
O O21 1 0.33333333 0.94503467 0.41666667 1.0
O O22 1 0.61170133 0.66666667 0.41666667 1.0
O O23 1 0.94503467 0.61170133 0.58333333 1.0
O O24 1 0.72163200 0.72163200 0.75000000 1.0
O O25 1 0.05496533 0.66666667 0.91666667 1.0
O O26 1 0.33333333 0.38829867 0.91666667 1.0
O O27 1 0.00000000 0.27836800 0.75000000 1.0
O O28 1 0.27836800 0.00000000 0.75000000 1.0
O O29 1 0.61170133 0.94503467 0.91666667 1.0
|
[
[
3.216588104128997,
2.0901151821640243,
5.117359666480004
],
[
0,
0,
0
],
[
4.824882156193496,
3.135172773246037,
7.676039499720005
],
[
1.6082940520644986,
1.0450575910820121,
2.558679833240002
],
[
4.307550064382824,
1.9715304071887667,
7.1245924662549
],
[
4.2228669661474765,
4.061645589352792,
4.539679924720006
],
[
4.909565254428845,
1.045057591082012,
3.9882328912549005
],
[
1.52361095382915,
3.135172773246037,
6.246486441705109
],
[
2.210309242110519,
0.11858477497525799,
5.695039408240003
],
[
2.12562614387517,
2.2086999571392827,
3.1101268667051087
]
] |
[
[
4.574729505294036,
0,
1.981000091480005
],
[
1.8584467029639584,
4.180230364328049,
1.9810000914800052
],
[
0,
0,
6.27271915
]
] |
[
67,
67,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.533606
| 5.1553
| 0.026502
| 167
| 167
|
[
"B",
"Ho",
"O"
] |
mp-27300
|
mp-27300
|
RbAuBr3
|
# generated using pymatgen
data_RbAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48486740
_cell_length_b 7.48486740
_cell_length_c 8.50062933
_cell_angle_alpha 66.22607574
_cell_angle_beta 66.22607574
_cell_angle_gamma 59.96601307
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuBr3
_chemical_formula_sum 'Rb2 Au2 Br6'
_cell_volume 364.91372874
_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 0.72581400 0.72581400 0.77046000 1
Rb Rb1 1 0.27418600 0.27418600 0.22954000 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.27269200 0.80116000 0.17740400 1
Br Br5 1 0.19884000 0.72730800 0.82259600 1
Br Br6 1 0.72730800 0.19884000 0.82259600 1
Br Br7 1 0.80116000 0.27269200 0.17740400 1
Br Br8 1 0.28671200 0.28671200 0.63493200 1
Br Br9 1 0.71328800 0.71328800 0.36506800 1
|
# generated using pymatgen
data_RbAuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.96639001
_cell_length_b 7.48102200
_cell_length_c 8.50062933
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.73698141
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuBr3
_chemical_formula_sum 'Rb4 Au4 Br12'
_cell_volume 729.82745834
_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 0.27418600 0.00000000 0.77046000 1.0
Rb Rb1 1 0.22581400 0.50000000 0.22954000 1.0
Rb Rb2 1 0.77418600 0.50000000 0.77046000 1.0
Rb Rb3 1 0.72581400 0.00000000 0.22954000 1.0
Au Au4 1 0.00000000 0.00000000 0.00000000 1.0
Au Au5 1 0.00000000 0.50000000 0.50000000 1.0
Au Au6 1 0.50000000 0.50000000 0.00000000 1.0
Au Au7 1 0.50000000 0.00000000 0.50000000 1.0
Br Br8 1 0.46307400 0.26423400 0.17740400 1.0
Br Br9 1 0.03692600 0.76423400 0.82259600 1.0
Br Br10 1 0.03692600 0.23576600 0.82259600 1.0
Br Br11 1 0.46307400 0.73576600 0.17740400 1.0
Br Br12 1 0.21328800 0.50000000 0.63493200 1.0
Br Br13 1 0.28671200 0.00000000 0.36506800 1.0
Br Br14 1 0.96307400 0.76423400 0.17740400 1.0
Br Br15 1 0.53692600 0.26423400 0.82259600 1.0
Br Br16 1 0.53692600 0.73576600 0.82259600 1.0
Br Br17 1 0.96307400 0.23576600 0.17740400 1.0
Br Br18 1 0.71328800 0.00000000 0.63493200 1.0
Br Br19 1 0.78671200 0.50000000 0.36506800 1.0
|
[
[
1.7325638911256808e-15,
3.146686402279754,
4.894755854209089
],
[
3.7405110013236,
2.5915467720613035,
0.5885074917824065
],
[
0,
0,
0
],
[
3.7405110013236005,
0,
4.250314665
],
[
1.9767403678474817,
5.3144531779496225,
-1.2864818256981894
],
[
5.71725136917108,
0.423779996391436,
6.769745171689683
],
[
1.7637706334761203,
0.4237799963914354,
6.769745171689684
],
[
-1.9767403678474786,
5.3144531779496225,
-1.2864818256981898
],
[
3.7405110013236005,
2.44779255457771,
4.110185669761149
],
[
2.0472870940177655e-15,
3.2904406197633467,
1.3730776762303465
]
] |
[
[
7.481022002647199,
0,
4.580804824946407e-16
],
[
-3.740511001323599,
5.738233174341058,
-3.017365984008505
],
[
0,
0,
8.50062933
]
] |
[
37,
37,
79,
79,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.185207
| 0.774
| 0
| 12
| 12
|
[
"Au",
"Br",
"Rb"
] |
mp-1226760
|
mp-1226760
|
Ce4ZrO10
|
# generated using pymatgen
data_Ce4ZrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.81323069
_cell_length_b 13.81323069
_cell_length_c 13.81323069
_cell_angle_alpha 164.12384202
_cell_angle_beta 164.12384202
_cell_angle_gamma 22.52530123
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4ZrO10
_chemical_formula_sum 'Ce4 Zr1 O10'
_cell_volume 197.19944271
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40267300 0.40267300 0.00000000 1
Ce Ce1 1 0.80091700 0.80091700 0.00000000 1
Ce Ce2 1 0.19908300 0.19908300 0.00000000 1
Ce Ce3 1 0.59732700 0.59732700 0.00000000 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.54632100 0.04632100 0.50000000 1
O O6 1 0.75000000 0.25000000 0.50000000 1
O O7 1 0.14813800 0.64813800 0.50000000 1
O O8 1 0.95367900 0.45367900 0.50000000 1
O O9 1 0.35186200 0.85186200 0.50000000 1
O O10 1 0.45367900 0.95367900 0.50000000 1
O O11 1 0.64813800 0.14813800 0.50000000 1
O O12 1 0.04632100 0.54632100 0.50000000 1
O O13 1 0.85186200 0.35186200 0.50000000 1
O O14 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Ce4ZrO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81529200
_cell_length_b 3.81529200
_cell_length_c 27.09443600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4ZrO10
_chemical_formula_sum 'Ce8 Zr2 O20'
_cell_volume 394.39888556
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.59732700 1.0
Ce Ce1 1 0.50000000 0.50000000 0.69908300 1.0
Ce Ce2 1 0.00000000 0.00000000 0.80091700 1.0
Ce Ce3 1 0.50000000 0.50000000 0.90267300 1.0
Ce Ce4 1 0.50000000 0.50000000 0.09732700 1.0
Ce Ce5 1 0.00000000 0.00000000 0.19908300 1.0
Ce Ce6 1 0.50000000 0.50000000 0.30091700 1.0
Ce Ce7 1 0.00000000 0.00000000 0.40267300 1.0
Zr Zr8 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr9 1 0.50000000 0.50000000 0.50000000 1.0
O O10 1 0.50000000 0.00000000 0.95367900 1.0
O O11 1 0.50000000 0.00000000 0.75000000 1.0
O O12 1 0.00000000 0.50000000 0.85186200 1.0
O O13 1 0.50000000 0.00000000 0.54632100 1.0
O O14 1 0.00000000 0.50000000 0.64813800 1.0
O O15 1 0.00000000 0.50000000 0.54632100 1.0
O O16 1 0.50000000 0.00000000 0.85186200 1.0
O O17 1 0.00000000 0.50000000 0.95367900 1.0
O O18 1 0.50000000 0.00000000 0.64813800 1.0
O O19 1 0.00000000 0.50000000 0.75000000 1.0
O O20 1 0.00000000 0.50000000 0.45367900 1.0
O O21 1 0.00000000 0.50000000 0.25000000 1.0
O O22 1 0.50000000 0.00000000 0.35186200 1.0
O O23 1 0.00000000 0.50000000 0.04632100 1.0
O O24 1 0.50000000 0.00000000 0.14813800 1.0
O O25 1 0.50000000 0.00000000 0.04632100 1.0
O O26 1 0.00000000 0.50000000 0.35186200 1.0
O O27 1 0.50000000 0.00000000 0.45367900 1.0
O O28 1 0.00000000 0.50000000 0.14813800 1.0
O O29 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
1.4920092696889076,
1.5213063106419384,
10.700091219370362
],
[
2.967607930632128,
3.0258797744085384,
7.469261454108128
],
[
0.7376548252241317,
0.7521393891359218,
5.290164128774242
],
[
2.2132534861673525,
2.2567128529025227,
2.0593343635120105
],
[
0,
0,
0
],
[
2.060998218456078,
0.17500162567454258,
0.9674207344769411
],
[
2.8156824313061244,
0.944504790886115,
6.379712791481351
],
[
0.5121548497131042,
2.4486777846213794,
3.672968878132677
],
[
3.570366644156172,
1.7140079560976875,
11.79200484848576
],
[
1.2670057993871646,
3.2183509606953113,
9.086456704669368
],
[
1.6442645374001812,
3.603017537869918,
11.792004848405432
],
[
2.4382569564690946,
0.5596682028491491,
3.672968878213006
],
[
0.13489611170008747,
2.064011207446774,
0.9674207343966126
],
[
3.193107906143155,
1.3293413789230815,
9.086456704749697
],
[
0.8895803245501346,
2.8335143726583456,
6.379712791401022
]
] |
[
[
3.7787334846841194,
0,
-0.526902553478484
],
[
-0.07347072882786064,
3.778019163544461,
-0.5269025536391424
],
[
0,
0,
13.81323069
]
] |
[
58,
58,
58,
58,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.869644
| 2.101
| 0.03585
| 139
| 139
|
[
"Ce",
"O",
"Zr"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.