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-1217332
|
mp-1217332
|
Th2CN
|
# generated using pymatgen
data_Th2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45321630
_cell_length_b 6.45321630
_cell_length_c 6.45321632
_cell_angle_alpha 33.72416935
_cell_angle_beta 33.72416935
_cell_angle_gamma 33.72417403
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2CN
_chemical_formula_sum 'Th2 C1 N1'
_cell_volume 73.80447186
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24960500 0.24960500 0.24960500 1
Th Th1 1 0.75039500 0.75039500 0.75039500 1
C C2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Th2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74375575
_cell_length_b 3.74375575
_cell_length_c 18.24140583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2CN
_chemical_formula_sum 'Th6 C3 N3'
_cell_volume 221.41342572
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.24960500 1.0
Th Th1 1 0.66666667 0.33333333 0.08372833 1.0
Th Th2 1 0.66666667 0.33333333 0.58293833 1.0
Th Th3 1 0.33333333 0.66666667 0.41706167 1.0
Th Th4 1 0.33333333 0.66666667 0.91627167 1.0
Th Th5 1 0.00000000 0.00000000 0.75039500 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.66666667 0.33333333 0.33333333 1.0
C C8 1 0.33333333 0.66666667 0.66666667 1.0
N N9 1 0.33333333 0.66666667 0.16666667 1.0
N N10 1 1.00000000 1.00000000 0.50000000 1.0
N N11 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
1.3003464895108827,
0.7967786929843022,
2.163066887098606
],
[
3.9092706636346186,
2.3953796891967527,
6.462044009369835
],
[
0,
0,
0
],
[
2.6048085765727507,
1.5960791910905279,
4.312555448234221
]
] |
[
[
3.5827955223866335,
0,
1.0859472882342203
],
[
1.6268216307588677,
3.192158382181055,
1.0859472882342203
],
[
0,
0,
6.45321632
]
] |
[
90,
90,
6,
7
] |
[
1,
1,
1
] | -1.033968
| 0
| 0
| 166
| 166
|
[
"C",
"N",
"Th"
] |
mp-10654
|
mp-10654
|
Te
|
# generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19746200
_cell_length_b 3.19746200
_cell_length_c 3.19746200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te1
_cell_volume 32.69009446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19746200
_cell_length_b 3.19746200
_cell_length_c 3.19746200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te
_chemical_formula_sum Te1
_cell_volume 32.69009446
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.598731,
1.598731,
1.5987310000000001
]
] |
[
[
3.197462,
0,
1.957880801847647e-16
],
[
-1.957880801847647e-16,
3.197462,
1.957880801847647e-16
],
[
0,
0,
3.197462
]
] |
[
52
] |
[
1,
1,
1
] | 0.046547
| 0
| 0.046547
| 221
| 221
|
[
"Te"
] |
mp-1038767
|
mp-1038767
|
MgCd
|
# generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94058303
_cell_length_b 5.94058303
_cell_length_c 5.30769255
_cell_angle_alpha 65.26572484
_cell_angle_beta 65.26572484
_cell_angle_gamma 31.40458015
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg2 Cd2'
_cell_volume 87.90280685
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87599800 0.87599800 0.79304100 1
Mg Mg1 1 0.12400200 0.12400200 0.20695900 1
Cd Cd2 1 0.62444500 0.62444500 0.71143200 1
Cd Cd3 1 0.37555500 0.37555500 0.28856800 1
|
# generated using pymatgen
data_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.43777199
_cell_length_b 3.21550600
_cell_length_c 5.30769255
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.76178354
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg4 Cd4'
_cell_volume 175.80561335
_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 0.37599800 0.50000000 0.20695900 1.0
Mg Mg1 1 0.12400200 0.00000000 0.79304100 1.0
Mg Mg2 1 0.87599800 0.00000000 0.20695900 1.0
Mg Mg3 1 0.62400200 0.50000000 0.79304100 1.0
Cd Cd4 1 0.12444500 0.50000000 0.28856800 1.0
Cd Cd5 1 0.37555500 0.00000000 0.71143200 1.0
Cd Cd6 1 0.62444500 0.00000000 0.28856800 1.0
Cd Cd7 1 0.87555500 0.50000000 0.71143200 1.0
|
[
[
-0.11127259390838685,
3.7908588997981383,
-0.3958041313036162
],
[
2.5824460238827927,
0.9892960982387077,
3.2453518819061618
],
[
0.7183624848317818,
3.400755230563349,
2.555263873007641
],
[
1.7528109451426237,
1.3793997674734968,
0.29428387759490576
]
] |
[
[
3.0955063038010033,
0,
-0.8702410830054755
],
[
-0.6243328738265975,
4.780154998036846,
-2.220794196391978
],
[
0,
0,
5.94058303
]
] |
[
12,
12,
48,
48
] |
[
1,
1,
1
] | -0.063805
| 0
| 0.035126
| 12
| 12
|
[
"Mg",
"Cd"
] |
mp-1221662
|
mp-1221662
|
MnAl2Cr3
|
# generated using pymatgen
data_MnAl2Cr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91683800
_cell_length_b 2.91683800
_cell_length_c 8.71438600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl2Cr3
_chemical_formula_sum 'Mn1 Al2 Cr3'
_cell_volume 74.14150737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.17864100 1
Al Al1 1 0.00000000 0.00000000 0.00217100 1
Al Al2 1 0.50000000 0.50000000 0.49933600 1
Cr Cr3 1 0.00000000 0.00000000 0.68541200 1
Cr Cr4 1 0.00000000 0.00000000 0.31818700 1
Cr Cr5 1 0.50000000 0.50000000 0.81625300 1
|
# generated using pymatgen
data_MnAl2Cr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91683800
_cell_length_b 2.91683800
_cell_length_c 8.71438600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAl2Cr3
_chemical_formula_sum 'Mn1 Al2 Cr3'
_cell_volume 74.14150737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.17864100 1.0
Al Al1 1 0.00000000 0.00000000 0.00217100 1.0
Al Al2 1 0.50000000 0.50000000 0.49933600 1.0
Cr Cr3 1 0.00000000 0.00000000 0.68541200 1.0
Cr Cr4 1 0.00000000 0.00000000 0.31818700 1.0
Cr Cr5 1 0.50000000 0.50000000 0.81625300 1.0
|
[
[
1.458419,
1.458419,
1.556746629426
],
[
0,
0,
0.018918932006
],
[
1.458419,
1.458419,
4.351406647696
],
[
0,
0,
5.972944737032
],
[
0,
0,
2.7728043381819996
],
[
1.458419,
1.458419,
7.1131437156579995
]
] |
[
[
2.916838,
0,
1.7860481601656837e-16
],
[
-1.7860481601656837e-16,
2.916838,
1.7860481601656837e-16
],
[
0,
0,
8.714386
]
] |
[
25,
13,
13,
24,
24,
24
] |
[
1,
1,
1
] | -0.163299
| 0
| 0
| 99
| 99
|
[
"Al",
"Cr",
"Mn"
] |
mp-11836
|
mp-11836
|
ErSbPd
|
# generated using pymatgen
data_ErSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64340194
_cell_length_b 4.64340194
_cell_length_c 4.64340194
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbPd
_chemical_formula_sum 'Er1 Sb1 Pd1'
_cell_volume 70.79357394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ErSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56676200
_cell_length_b 6.56676200
_cell_length_c 6.56676200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbPd
_chemical_formula_sum 'Er4 Sb4 Pd4'
_cell_volume 283.17429566
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.68086936001463,
1.895660903941585,
4.64340194
],
[
4.021304040021945,
2.8434913559123776,
6.96510291
]
] |
[
[
4.0213040400219455,
0,
2.32170097
],
[
1.3404346800073144,
3.79132180788317,
2.32170097
],
[
0,
0,
4.6434019399999995
]
] |
[
68,
51,
46
] |
[
1,
1,
1
] | -1.116047
| 0.2807
| 0
| 216
| 216
|
[
"Er",
"Sb",
"Pd"
] |
mp-773628
|
mp-773628
|
NaV2O4
|
# generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22479550
_cell_length_b 6.22479550
_cell_length_c 6.22479550
_cell_angle_alpha 121.95471563
_cell_angle_beta 121.95471563
_cell_angle_gamma 86.64641597
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na2 V4 O8'
_cell_volume 165.20630570
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.12500000 0.75000000 1
Na Na1 1 0.12500000 0.87500000 0.25000000 1
V V2 1 0.50000000 0.00000000 0.00000000 1
V V3 1 0.50000000 0.50000000 0.00000000 1
V V4 1 0.50000000 0.50000000 0.50000000 1
V V5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.72803900 0.26331800 0.03528000 1
O O7 1 0.30724100 0.27196100 0.03528000 1
O O8 1 0.73668200 0.27196100 0.46472000 1
O O9 1 0.72803900 0.69275900 0.46472000 1
O O10 1 0.27196100 0.30724100 0.53528000 1
O O11 1 0.26331800 0.72803900 0.53528000 1
O O12 1 0.69275900 0.72803900 0.96472000 1
O O13 1 0.27196100 0.73668200 0.96472000 1
|
# generated using pymatgen
data_NaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03998400
_cell_length_b 6.03998400
_cell_length_c 9.05701400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaV2O4
_chemical_formula_sum 'Na4 V8 O16'
_cell_volume 330.41261150
_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 0.50000000 0.00000000 0.75000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Na Na2 1 0.00000000 0.50000000 0.25000000 1.0
Na Na3 1 0.00000000 0.00000000 0.00000000 1.0
V V4 1 0.00000000 0.75000000 0.62500000 1.0
V V5 1 0.25000000 0.50000000 0.87500000 1.0
V V6 1 0.00000000 0.25000000 0.62500000 1.0
V V7 1 0.75000000 0.50000000 0.87500000 1.0
V V8 1 0.50000000 0.25000000 0.12500000 1.0
V V9 1 0.75000000 0.00000000 0.37500000 1.0
V V10 1 0.50000000 0.75000000 0.12500000 1.0
V V11 1 0.25000000 0.00000000 0.37500000 1.0
O O12 1 0.00000000 0.78527950 0.39696150 1.0
O O13 1 0.78527950 0.00000000 0.60303850 1.0
O O14 1 0.21472050 0.00000000 0.60303850 1.0
O O15 1 0.00000000 0.21472050 0.39696150 1.0
O O16 1 0.00000000 0.28527950 0.85303850 1.0
O O17 1 0.78527950 0.50000000 0.64696150 1.0
O O18 1 0.21472050 0.50000000 0.64696150 1.0
O O19 1 0.00000000 0.71472050 0.85303850 1.0
O O20 1 0.50000000 0.28527950 0.89696150 1.0
O O21 1 0.28527950 0.50000000 0.10303850 1.0
O O22 1 0.71472050 0.50000000 0.10303850 1.0
O O23 1 0.50000000 0.71472050 0.89696150 1.0
O O24 1 0.50000000 0.78527950 0.35303850 1.0
O O25 1 0.28527950 0.00000000 0.14696150 1.0
O O26 1 0.71472050 0.00000000 0.14696150 1.0
O O27 1 0.50000000 0.21472050 0.35303850 1.0
|
[
[
4.41811220440538,
0.6281330935813733,
-1.374130862885624
],
[
-0.762403211015535,
4.396931655069614,
1.7382668873792129
],
[
1.827854496694923,
2.512532374325494,
0.1820680122467948
],
[
1.827854496694923,
2.5125323743254935,
-2.9303297377532047
],
[
1.0149432732354127,
5.025064748650988,
-1.2830968565415284
],
[
4.468620216849357,
2.512532374325494,
1.8293008932819124
],
[
2.718857735765853,
3.4811588302107097,
1.787977176506992
],
[
1.1805427027653927,
1.366621634107871,
1.688550373178639
],
[
3.4486472202006255,
1.3666266591726195,
0.4301499346581057
],
[
3.4170509273707577,
1.3231950245500288,
3.0463842038074067
],
[
0.23865806601908848,
3.7018697241009586,
-2.6822481793138175
],
[
0.20706177318922023,
3.6584380894783677,
-0.06601391016451595
],
[
2.4751662906244536,
3.6584431145431164,
-1.3244143486850501
],
[
0.936851257623993,
1.5439059184402775,
-1.423841152013403
]
] |
[
[
5.281531440308867,
0,
-2.9303297379297635
],
[
-1.6258224469190208,
5.025064748650988,
-2.930329737576646
],
[
0,
0,
6.224795499999999
]
] |
[
11,
11,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.367236
| 0.0084
| 0.075026
| 141
| 141
|
[
"Na",
"O",
"V"
] |
mp-542992
|
mp-542992
|
DyGa3Ni2
|
# generated using pymatgen
data_DyGa3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00367501
_cell_length_b 9.00367501
_cell_length_c 4.06369200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999272
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3Ni2
_chemical_formula_sum 'Dy3 Ga9 Ni6'
_cell_volume 285.29296907
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333300 0.66666700 0.00000000 1
Dy Dy1 1 0.66666700 0.33333300 0.00000000 1
Dy Dy2 1 0.00000000 0.00000000 0.50000000 1
Ga Ga3 1 0.29216000 0.00000000 0.00000000 1
Ga Ga4 1 0.29216000 0.29216000 0.00000000 1
Ga Ga5 1 0.00000000 0.70784000 0.00000000 1
Ga Ga6 1 0.00000000 0.29216000 0.00000000 1
Ga Ga7 1 0.70784000 0.70784000 0.00000000 1
Ga Ga8 1 0.70784000 0.00000000 0.00000000 1
Ga Ga9 1 0.50000000 0.00000000 0.50000000 1
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1
Ga Ga11 1 0.00000000 0.50000000 0.50000000 1
Ni Ni12 1 0.18317400 0.36634800 0.50000000 1
Ni Ni13 1 0.81682600 0.18317400 0.50000000 1
Ni Ni14 1 0.36634800 0.18317400 0.50000000 1
Ni Ni15 1 0.63365200 0.81682600 0.50000000 1
Ni Ni16 1 0.18317400 0.81682600 0.50000000 1
Ni Ni17 1 0.81682600 0.63365200 0.50000000 1
|
# generated using pymatgen
data_DyGa3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00367501
_cell_length_b 9.00367501
_cell_length_c 4.06369200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGa3Ni2
_chemical_formula_sum 'Dy3 Ga9 Ni6'
_cell_volume 285.29294816
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333333 0.66666667 0.00000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.00000000 1.0
Dy Dy2 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.29216000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.29216000 0.29216000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.70784000 0.00000000 1.0
Ga Ga6 1 0.00000000 0.29216000 0.00000000 1.0
Ga Ga7 1 0.70784000 0.70784000 0.00000000 1.0
Ga Ga8 1 0.70784000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni12 1 0.18317400 0.36634800 0.50000000 1.0
Ni Ni13 1 0.81682600 0.18317400 0.50000000 1.0
Ni Ni14 1 0.36634800 0.18317400 0.50000000 1.0
Ni Ni15 1 0.63365200 0.81682600 0.50000000 1.0
Ni Ni16 1 0.18317400 0.81682600 0.50000000 1.0
Ni Ni17 1 0.81682600 0.63365200 0.50000000 1.0
|
[
[
1.9901951314997354e-15,
5.198274572054921,
-6.604925892329097e-7
],
[
4.0636920000000005,
2.599137286027462,
4.501837174753705
],
[
2.031846,
0,
1.2441468501301764e-16
],
[
4.063692000000001,
5.5193200096250346,
3.186579958254588
],
[
4.063692000000001,
5.519320009625034,
5.817093649176188
],
[
2.9852926972496033e-15,
7.7974118580823815,
1.8713228233395183
],
[
2.9852926972496033e-15,
7.7974118580823815,
-1.8713248048172828
],
[
4.0636920000000005,
2.2780918484573496,
7.6884178750849275
],
[
4.0636920000000005,
2.2780918484573505,
1.315256556006526
],
[
2.031846000000001,
3.898705929041193,
2.2509182571305564
],
[
2.031846000000001,
3.898705929041191,
-2.250919247869442
],
[
2.031846000000003,
7.7974118580823815,
-9.907388819337198e-7
],
[
2.031846000000002,
6.36912873839,
-2.027979564838669
],
[
2.0318460000000003,
1.4282831196923829,
2.473858567945004
],
[
2.0318460000000016,
4.940845618697619,
4.501836877216325
],
[
2.0318460000000007,
2.856566239384765,
-3.62955208031181e-7
],
[
2.031846000000002,
6.369128738389999,
2.0279779463161125
],
[
2.0318460000000003,
1.4282831196923829,
6.529816079099786
]
] |
[
[
4.063692,
0,
2.488293700260353e-16
],
[
2.9852926972496033e-15,
7.797411858082382,
-4.501838495738884
],
[
0,
0,
9.00367501
]
] |
[
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.567074
| 0
| 0.000126
| 191
| 191
|
[
"Dy",
"Ga",
"Ni"
] |
mp-1114452
|
mp-1114452
|
Rb2NaPrF6
|
# generated using pymatgen
data_Rb2NaPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53274601
_cell_length_b 6.53274601
_cell_length_c 6.53274601
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaPrF6
_chemical_formula_sum 'Rb2 Na1 Pr1 F6'
_cell_volume 197.13889652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.24890300 0.24890300 0.75109700 1
F F5 1 0.24890300 0.75109700 0.75109700 1
F F6 1 0.75109700 0.75109700 0.24890300 1
F F7 1 0.24890300 0.75109700 0.24890300 1
F F8 1 0.75109700 0.24890300 0.75109700 1
F F9 1 0.75109700 0.24890300 0.24890300 1
|
# generated using pymatgen
data_Rb2NaPrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23869801
_cell_length_b 9.23869801
_cell_length_c 9.23869801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaPrF6
_chemical_formula_sum 'Rb8 Na4 Pr4 F24'
_cell_volume 788.55558785
_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
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.74890300 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.75109700 0.00000000 1.0
F F18 1 0.75109700 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74890300 1.0
F F20 1 0.00000000 0.50000000 0.25109700 1.0
F F21 1 0.00000000 0.24890300 0.00000000 1.0
F F22 1 0.74890300 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.25109700 0.50000000 1.0
F F24 1 0.75109700 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24890300 1.0
F F26 1 0.00000000 0.00000000 0.75109700 1.0
F F27 1 0.00000000 0.74890300 0.50000000 1.0
F F28 1 0.24890300 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.75109700 0.50000000 1.0
F F30 1 0.25109700 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24890300 1.0
F F32 1 0.50000000 0.50000000 0.75109700 1.0
F F33 1 0.50000000 0.24890300 0.50000000 1.0
F F34 1 0.24890300 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.25109700 0.00000000 1.0
F F36 1 0.25109700 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74890300 1.0
F F38 1 0.50000000 0.00000000 0.25109700 1.0
F F39 1 0.50000000 0.74890300 0.00000000 1.0
|
[
[
5.6575240011314305,
4.0004735859256835,
9.799119015
],
[
1.885841333710477,
1.3334911953085615,
3.2663730050000006
],
[
3.771682667420954,
2.666982390617123,
6.532746010000001
],
[
0,
0,
0
],
[
1.877566261938156,
1.3276398359435475,
6.53274601
],
[
4.718740870162352,
1.3276398359435475,
8.17309893487297
],
[
5.665799072903751,
4.0063249452906975,
6.532746010000001
],
[
2.824624464679554,
4.0063249452906975,
8.17309893487297
],
[
4.718740870162354,
1.3276398359435475,
4.892393085127031
],
[
2.8246244646795553,
4.0063249452906975,
4.892393085127031
]
] |
[
[
5.6575240011314305,
0,
3.266373005000001
],
[
1.8858413337104767,
5.3339647812342434,
3.2663730050000006
],
[
0,
0,
6.532746009999999
]
] |
[
37,
37,
11,
59,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.49941
| 6.1651
| 0.033595
| 225
| 225
|
[
"F",
"Na",
"Pr",
"Rb"
] |
mp-1216263
|
mp-1216263
|
Y(Fe5W)2
|
# generated using pymatgen
data_Y(Fe5W)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69046200
_cell_length_b 6.47016377
_cell_length_c 6.47016377
_cell_angle_alpha 97.61044317
_cell_angle_beta 111.25187688
_cell_angle_gamma 68.74812312
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Fe5W)2
_chemical_formula_sum 'Y1 Fe10 W2'
_cell_volume 170.55872563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.72345600 0.77654400 0.22345600 1
Fe Fe2 1 0.27654400 0.22345600 0.77654400 1
Fe Fe3 1 0.50000000 0.77934300 0.77934300 1
Fe Fe4 1 0.50000000 0.22065700 0.22065700 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1
Fe Fe9 1 0.63089300 0.36910700 0.63089300 1
Fe Fe10 1 0.36910700 0.63089300 0.36910700 1
W W11 1 0.00000000 0.35359700 0.35359700 1
W W12 1 0.00000000 0.64640300 0.64640300 1
|
# generated using pymatgen
data_Y(Fe5W)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69046200
_cell_length_b 8.52277000
_cell_length_c 8.53311400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Fe5W)2
_chemical_formula_sum 'Y2 Fe20 W4'
_cell_volume 341.11745139
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.72345600 1.0
Fe Fe3 1 0.00000000 0.50000000 0.27654400 1.0
Fe Fe4 1 0.50000000 0.77934300 0.00000000 1.0
Fe Fe5 1 0.50000000 0.22065700 0.00000000 1.0
Fe Fe6 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.13089300 1.0
Fe Fe11 1 0.50000000 0.50000000 0.86910700 1.0
Fe Fe12 1 0.50000000 0.00000000 0.22345600 1.0
Fe Fe13 1 0.50000000 0.00000000 0.77654400 1.0
Fe Fe14 1 0.00000000 0.27934300 0.50000000 1.0
Fe Fe15 1 0.00000000 0.72065700 0.50000000 1.0
Fe Fe16 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe17 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe18 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe19 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe20 1 0.00000000 0.00000000 0.63089300 1.0
Fe Fe21 1 0.00000000 0.00000000 0.36910700 1.0
W W22 1 0.00000000 0.35359700 0.00000000 1.0
W W23 1 0.00000000 0.64640300 0.00000000 1.0
W W24 1 0.50000000 0.85359700 0.50000000 1.0
W W25 1 0.50000000 0.14640300 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.885132547511616,
4.682686346882876,
2.950694526611169
],
[
2.6747563666600547,
1.3474759451223108,
6.06286990461726
],
[
4.8558581380257255,
4.699564771138197,
6.92488363230095
],
[
1.704030776145946,
1.330597520866988,
2.08868079892748
],
[
4.371491804034476,
0,
4.935226931946082
],
[
2.185745902017238,
0,
4.085154408465967
],
[
3.279944457085835,
3.0150811460025926,
1.2717003306283623
],
[
1.0941985550685975,
3.0150811460025926,
0.42162780714824716
],
[
5.179244496165886,
2.225775113115158,
6.0933776283151255
],
[
1.3806444180057853,
3.8043871788900274,
2.920186802913304
],
[
3.599556069556479,
2.132247295966158,
3.684982012809316
],
[
2.9603328446151917,
3.8979149960390274,
5.328582418419113
]
] |
[
[
4.371491804034476,
0,
1.7001450469602302
],
[
2.188397110137195,
6.030162292005186,
0.8432556142964942
],
[
0,
0,
6.4701637699717045
]
] |
[
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
74,
74
] |
[
1,
1,
1
] | 0.011728
| 0
| 0.0421
| 71
| 71
|
[
"Fe",
"W",
"Y"
] |
mp-867281
|
mp-867281
|
Tc3Pt
|
# generated using pymatgen
data_Tc3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55504827
_cell_length_b 5.55504827
_cell_length_c 4.40031900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc3Pt
_chemical_formula_sum 'Tc6 Pt2'
_cell_volume 117.59543244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.15890600 0.31781300 0.25000000 1
Tc Tc1 1 0.68218700 0.84109400 0.25000000 1
Tc Tc2 1 0.15890600 0.84109400 0.25000000 1
Tc Tc3 1 0.84109400 0.68218700 0.75000000 1
Tc Tc4 1 0.31781300 0.15890600 0.75000000 1
Tc Tc5 1 0.84109400 0.15890600 0.75000000 1
Pt Pt6 1 0.33333300 0.66666700 0.75000000 1
Pt Pt7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Tc3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55504827
_cell_length_b 5.55504827
_cell_length_c 4.40031900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc3Pt
_chemical_formula_sum 'Tc6 Pt2'
_cell_volume 117.59543623
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.15890650 0.31781300 0.25000000 1.0
Tc Tc1 1 0.68218700 0.84109350 0.25000000 1.0
Tc Tc2 1 0.15890650 0.84109350 0.25000000 1.0
Tc Tc3 1 0.84109350 0.68218700 0.75000000 1.0
Tc Tc4 1 0.31781300 0.15890650 0.75000000 1.0
Tc Tc5 1 0.84109350 0.15890650 0.75000000 1.0
Pt Pt6 1 0.33333333 0.66666667 0.75000000 1.0
Pt Pt7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
3.300239250000001,
4.0463457513344965,
-1.4534226012535543
],
[
3.30023925,
1.528938837120311,
0.000002863716740381433
],
[
3.300239250000001,
4.0463457513344965,
1.4534286125203153
],
[
1.1000797500000001,
0.7644670131537734,
4.230947007458967
],
[
1.1000797500000012,
3.2818739273679594,
2.777521542488672
],
[
1.1000797499999997,
0.764467013153774,
1.3240957936850968
],
[
1.1000797500000008,
3.2072085096588467,
1.808036082785264e-7
],
[
3.30023925,
1.6036042548294234,
2.7775242254018035
]
] |
[
[
4.400319,
0,
2.6944182892886407e-16
],
[
1.8418527166518014e-15,
4.810812764488269,
-2.7775238637945874
],
[
0,
0,
5.55504827
]
] |
[
43,
43,
43,
43,
43,
43,
78,
78
] |
[
1,
1,
1
] | -0.263896
| 0
| 0
| 194
| 194
|
[
"Tc",
"Pt"
] |
mp-541190
|
mp-541190
|
Cs2LiVO4
|
# generated using pymatgen
data_Cs2LiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97662676
_cell_length_b 6.97662676
_cell_length_c 8.33379700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 127.86032020
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiVO4
_chemical_formula_sum 'Cs4 Li2 V2 O8'
_cell_volume 320.25148647
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39310100 0.60689900 0.54247400 1
Cs Cs1 1 0.60689900 0.39310100 0.04247400 1
Cs Cs2 1 0.07218000 0.92782000 0.41183200 1
Cs Cs3 1 0.92782000 0.07218000 0.91183200 1
Li Li4 1 0.20420200 0.79579800 0.82326100 1
Li Li5 1 0.79579800 0.20420200 0.32326100 1
V V6 1 0.70012000 0.29988000 0.60452000 1
V V7 1 0.29988000 0.70012000 0.10452000 1
O O8 1 0.10103000 0.42922000 0.21039400 1
O O9 1 0.89897000 0.57078000 0.71039400 1
O O10 1 0.36047100 0.63952900 0.91560700 1
O O11 1 0.63952900 0.36047100 0.41560700 1
O O12 1 0.57078000 0.89897000 0.21039400 1
O O13 1 0.42922000 0.10103000 0.71039400 1
O O14 1 0.83704900 0.16295100 0.56051800 1
O O15 1 0.16295100 0.83704900 0.06051800 1
|
# generated using pymatgen
data_Cs2LiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13198600
_cell_length_b 12.53363600
_cell_length_c 8.33379700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiVO4
_chemical_formula_sum 'Cs8 Li4 V4 O16'
_cell_volume 640.50297328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.10689900 0.45752600 1.0
Cs Cs1 1 0.00000000 0.39310100 0.95752600 1.0
Cs Cs2 1 0.50000000 0.42782000 0.58816800 1.0
Cs Cs3 1 0.00000000 0.07218000 0.08816800 1.0
Cs Cs4 1 0.00000000 0.60689900 0.45752600 1.0
Cs Cs5 1 0.50000000 0.89310100 0.95752600 1.0
Cs Cs6 1 0.00000000 0.92782000 0.58816800 1.0
Cs Cs7 1 0.50000000 0.57218000 0.08816800 1.0
Li Li8 1 0.50000000 0.29579800 0.17673900 1.0
Li Li9 1 0.00000000 0.20420200 0.67673900 1.0
Li Li10 1 0.00000000 0.79579800 0.17673900 1.0
Li Li11 1 0.50000000 0.70420200 0.67673900 1.0
V V12 1 0.00000000 0.29988000 0.39548000 1.0
V V13 1 0.50000000 0.20012000 0.89548000 1.0
V V14 1 0.50000000 0.79988000 0.39548000 1.0
V V15 1 0.00000000 0.70012000 0.89548000 1.0
O O16 1 0.73487500 0.16409500 0.78960600 1.0
O O17 1 0.76512500 0.33590500 0.28960600 1.0
O O18 1 0.50000000 0.13952900 0.08439300 1.0
O O19 1 0.00000000 0.36047100 0.58439300 1.0
O O20 1 0.26512500 0.16409500 0.78960600 1.0
O O21 1 0.23487500 0.33590500 0.28960600 1.0
O O22 1 0.00000000 0.16295100 0.43948200 1.0
O O23 1 0.50000000 0.33704900 0.93948200 1.0
O O24 1 0.23487500 0.66409500 0.78960600 1.0
O O25 1 0.26512500 0.83590500 0.28960600 1.0
O O26 1 0.00000000 0.63952900 0.08439300 1.0
O O27 1 0.50000000 0.86047100 0.58439300 1.0
O O28 1 0.76512500 0.66409500 0.78960600 1.0
O O29 1 0.73487500 0.83590500 0.28960600 1.0
O O30 1 0.50000000 0.66295100 0.43948200 1.0
O O31 1 0.00000000 0.83704900 0.93948200 1.0
|
[
[
3.06599300069119,
1.3398331551552534,
3.8129288062220015
],
[
-1.1868898533347924e-15,
4.9269848466747606,
7.979827306222002
],
[
3.0659930006911886,
5.362140155085833,
4.901672713896002
],
[
7.744147193728813e-16,
0.9046778467441818,
0.7347742138959995
],
[
3.0659930006911895,
3.707424462610629,
1.4729069479830015
],
[
-3.726466901721522e-16,
2.5593935392193856,
5.639805447983001
],
[
-4.356902409831149e-16,
3.75858676477757,
3.2958500375600015
],
[
3.06599300069119,
2.5082312370524447,
7.462748537560002
],
[
4.5062432127658765,
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6.580416113982002
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[
-1.4402502120746874,
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[
3.0659930006911895,
1.7488056979546802,
0.7033141302210018
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[
-1.3040030341162763e-15,
4.5180123038753335,
4.870212630221001
],
[
1.6257427886165028,
2.0567070000205927,
6.580416113982001
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[
1.4402502120746854,
4.210111001809422,
2.413517613982002
],
[
-2.824530253735155e-16,
2.0423685204324054,
3.662553773154001
],
[
3.065993000691189,
4.224449481397609,
7.829452273154002
]
] |
[
[
6.13198600138238,
0,
1.7370502605332385e-15
],
[
-3.0659930006911917,
6.266818001830014,
4.271951815239885e-16
],
[
0,
0,
8.333797
]
] |
[
55,
55,
55,
55,
3,
3,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.368657
| 4.0063
| 0
| 36
| 36
|
[
"Cs",
"Li",
"O",
"V"
] |
mp-1228051
|
mp-1228051
|
Ba4YCu(WO6)2
|
# generated using pymatgen
data_Ba4YCu(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96643600
_cell_length_b 5.96643600
_cell_length_c 8.48870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4YCu(WO6)2
_chemical_formula_sum 'Ba4 Y1 Cu1 W2 O12'
_cell_volume 302.18399975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73386500 1
Ba Ba1 1 0.00000000 0.50000000 0.26613500 1
Ba Ba2 1 0.50000000 0.00000000 0.26613500 1
Ba Ba3 1 0.00000000 0.50000000 0.73386500 1
Y Y4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
W W6 1 0.00000000 0.00000000 0.00000000 1
W W7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.00000000 0.00000000 0.77187700 1
O O9 1 0.50000000 0.50000000 0.26486700 1
O O10 1 0.73081900 0.73081900 0.50000000 1
O O11 1 0.23433900 0.23433900 0.00000000 1
O O12 1 0.73081900 0.26918100 0.50000000 1
O O13 1 0.23433900 0.76566100 0.00000000 1
O O14 1 0.00000000 0.00000000 0.22812300 1
O O15 1 0.50000000 0.50000000 0.73513300 1
O O16 1 0.26918100 0.26918100 0.50000000 1
O O17 1 0.76566100 0.76566100 0.00000000 1
O O18 1 0.26918100 0.73081900 0.50000000 1
O O19 1 0.76566100 0.23433900 0.00000000 1
|
# generated using pymatgen
data_Ba4YCu(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96643600
_cell_length_b 5.96643600
_cell_length_c 8.48870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4YCu(WO6)2
_chemical_formula_sum 'Ba4 Y1 Cu1 W2 O12'
_cell_volume 302.18399975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73386500 1.0
Ba Ba1 1 0.00000000 0.50000000 0.26613500 1.0
Ba Ba2 1 0.50000000 0.00000000 0.26613500 1.0
Ba Ba3 1 0.00000000 0.50000000 0.73386500 1.0
Y Y4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
W W6 1 0.00000000 0.00000000 0.00000000 1.0
W W7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.77187700 1.0
O O9 1 0.50000000 0.50000000 0.26486700 1.0
O O10 1 0.73081900 0.73081900 0.50000000 1.0
O O11 1 0.23433900 0.23433900 0.00000000 1.0
O O12 1 0.73081900 0.26918100 0.50000000 1.0
O O13 1 0.23433900 0.76566100 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.22812300 1.0
O O15 1 0.50000000 0.50000000 0.73513300 1.0
O O16 1 0.26918100 0.26918100 0.50000000 1.0
O O17 1 0.76566100 0.76566100 0.00000000 1.0
O O18 1 0.26918100 0.73081900 0.50000000 1.0
O O19 1 0.76566100 0.23433900 0.00000000 1.0
|
[
[
2.983218,
0,
6.22956422869
],
[
-1.8266941874293844e-16,
2.983218,
2.2591417713100004
],
[
2.983218,
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[
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[
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[
0,
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],
[
0,
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[
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],
[
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[
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[
4.360384791084,
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[
1.398168645804,
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[
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[
1.3981686458039997,
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],
[
0,
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[
2.983218,
2.983218,
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[
1.606051208916,
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],
[
4.568267354196,
4.568267354196,
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],
[
1.6060512089159997,
4.360384791084,
4.244353
],
[
4.568267354196,
1.398168645804,
3.6533883748587687e-16
]
] |
[
[
5.966436,
0,
3.6533883748587687e-16
],
[
-3.6533883748587687e-16,
5.966436,
3.6533883748587687e-16
],
[
0,
0,
8.488706
]
] |
[
56,
56,
56,
56,
39,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.816575
| 0.3966
| 0.023916
| 123
| 123
|
[
"Ba",
"Cu",
"O",
"W",
"Y"
] |
mp-15208
|
mp-15208
|
Nb4GaSe8
|
# generated using pymatgen
data_Nb4GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46376522
_cell_length_b 7.46376522
_cell_length_c 7.46376522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4GaSe8
_chemical_formula_sum 'Nb4 Ga1 Se8'
_cell_volume 294.00784004
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39723900 0.39723900 0.80828300 1
Nb Nb1 1 0.39723900 0.80828300 0.39723900 1
Nb Nb2 1 0.80828300 0.39723900 0.39723900 1
Nb Nb3 1 0.39723900 0.39723900 0.39723900 1
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.13520500 0.13520500 0.59438400 1
Se Se6 1 0.13520500 0.59438400 0.13520500 1
Se Se7 1 0.59438400 0.13520500 0.13520500 1
Se Se8 1 0.63473300 0.63473300 0.63473300 1
Se Se9 1 0.09580100 0.63473300 0.63473300 1
Se Se10 1 0.63473300 0.09580100 0.63473300 1
Se Se11 1 0.63473300 0.63473300 0.09580100 1
Se Se12 1 0.13520500 0.13520500 0.13520500 1
|
# generated using pymatgen
data_Nb4GaSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55535800
_cell_length_b 10.55535800
_cell_length_c 10.55535800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4GaSe8
_chemical_formula_sum 'Nb16 Ga4 Se32'
_cell_volume 1176.03136032
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.89723900 0.89723900 0.60276100 1.0
Nb Nb1 1 0.60276100 0.10276100 0.10276100 1.0
Nb Nb2 1 0.60276100 0.89723900 0.89723900 1.0
Nb Nb3 1 0.89723900 0.10276100 0.39723900 1.0
Nb Nb4 1 0.89723900 0.39723900 0.10276100 1.0
Nb Nb5 1 0.60276100 0.60276100 0.60276100 1.0
Nb Nb6 1 0.60276100 0.39723900 0.39723900 1.0
Nb Nb7 1 0.89723900 0.60276100 0.89723900 1.0
Nb Nb8 1 0.39723900 0.89723900 0.10276100 1.0
Nb Nb9 1 0.10276100 0.10276100 0.60276100 1.0
Nb Nb10 1 0.10276100 0.89723900 0.39723900 1.0
Nb Nb11 1 0.39723900 0.10276100 0.89723900 1.0
Nb Nb12 1 0.39723900 0.39723900 0.60276100 1.0
Nb Nb13 1 0.10276100 0.60276100 0.10276100 1.0
Nb Nb14 1 0.10276100 0.39723900 0.89723900 1.0
Nb Nb15 1 0.39723900 0.60276100 0.39723900 1.0
Ga Ga16 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga17 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga18 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga19 1 0.50000000 0.50000000 0.00000000 1.0
Se Se20 1 0.63520533 0.13520533 0.36479467 1.0
Se Se21 1 0.86479467 0.36479467 0.36479467 1.0
Se Se22 1 0.86479467 0.13520533 0.13520533 1.0
Se Se23 1 0.63473300 0.86526700 0.13473300 1.0
Se Se24 1 0.86526700 0.13473300 0.63473300 1.0
Se Se25 1 0.86526700 0.86526700 0.36526700 1.0
Se Se26 1 0.63473300 0.13473300 0.86526700 1.0
Se Se27 1 0.63520533 0.36479467 0.13520533 1.0
Se Se28 1 0.63520533 0.63520533 0.86479467 1.0
Se Se29 1 0.86479467 0.86479467 0.86479467 1.0
Se Se30 1 0.86479467 0.63520533 0.63520533 1.0
Se Se31 1 0.63473300 0.36526700 0.63473300 1.0
Se Se32 1 0.86526700 0.63473300 0.13473300 1.0
Se Se33 1 0.86526700 0.36526700 0.86526700 1.0
Se Se34 1 0.63473300 0.63473300 0.36526700 1.0
Se Se35 1 0.63520533 0.86479467 0.63520533 1.0
Se Se36 1 0.13520533 0.13520533 0.86479467 1.0
Se Se37 1 0.36479467 0.36479467 0.86479467 1.0
Se Se38 1 0.36479467 0.13520533 0.63520533 1.0
Se Se39 1 0.13473300 0.86526700 0.63473300 1.0
Se Se40 1 0.36526700 0.13473300 0.13473300 1.0
Se Se41 1 0.36526700 0.86526700 0.86526700 1.0
Se Se42 1 0.13473300 0.13473300 0.36526700 1.0
Se Se43 1 0.13520533 0.36479467 0.63520533 1.0
Se Se44 1 0.13520533 0.63520533 0.36479467 1.0
Se Se45 1 0.36479467 0.86479467 0.36479467 1.0
Se Se46 1 0.36479467 0.63520533 0.13520533 1.0
Se Se47 1 0.13473300 0.36526700 0.13473300 1.0
Se Se48 1 0.36526700 0.63473300 0.63473300 1.0
Se Se49 1 0.36526700 0.36526700 0.36526700 1.0
Se Se50 1 0.13473300 0.63473300 0.86526700 1.0
Se Se51 1 0.13520533 0.86479467 0.13520533 1.0
|
[
[
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],
[
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],
[
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],
[
0,
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0
],
[
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[
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],
[
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],
[
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[
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[
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[
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[
[
6.46381028840275,
0,
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],
[
2.154603429467583,
6.094138782977276,
3.7318826100000004
],
[
0,
0,
7.46376522
]
] |
[
41,
41,
41,
41,
31,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.094516
| 0
| 0.005009
| 216
| 216
|
[
"Ga",
"Nb",
"Se"
] |
mp-1186296
|
mp-1186296
|
NdCd3
|
# generated using pymatgen
data_NdCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17772577
_cell_length_b 5.17772577
_cell_length_c 5.17772577
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCd3
_chemical_formula_sum 'Nd1 Cd3'
_cell_volume 98.15267408
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NdCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32241001
_cell_length_b 7.32241001
_cell_length_c 7.32241001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCd3
_chemical_formula_sum 'Nd4 Cd12'
_cell_volume 392.61069731
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd6 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd12 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd13 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.484042050649344,
3.1706965411397836,
7.766588655000001
],
[
1.4946806835497808,
1.0568988470465936,
2.588862885
],
[
2.989361367099562,
2.113797694093189,
5.17772577
]
] |
[
[
4.484042050649344,
0,
2.588862885000001
],
[
1.4946806835497806,
4.227595388186378,
2.5888628850000006
],
[
0,
0,
5.17772577
]
] |
[
60,
48,
48,
48
] |
[
1,
1,
1
] | -0.30643
| 0
| 0
| 225
| 225
|
[
"Cd",
"Nd"
] |
mp-774
|
mp-774
|
CaNi5
|
# generated using pymatgen
data_CaNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90898550
_cell_length_b 4.90898550
_cell_length_c 3.93316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999320
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNi5
_chemical_formula_sum 'Ca1 Ni5'
_cell_volume 82.08348237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1
Ni Ni4 1 0.33333300 0.66666700 0.00000000 1
Ni Ni5 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_CaNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90898550
_cell_length_b 4.90898550
_cell_length_c 3.93316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaNi5
_chemical_formula_sum 'Ca1 Ni5'
_cell_volume 82.08347690
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni5 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.9665800000000004,
2.125653220557244,
1.227246122722407
],
[
1.9665800000000009,
2.125653220557244,
3.681738872722407
],
[
1.9665799999999996,
5.737292298692676e-17,
2.45449275
],
[
3.933160000000001,
2.8342042940763252,
-3.3637012436358647e-7
],
[
3.9331600000000004,
1.4171021470381626,
2.454492581814938
]
] |
[
[
3.93316,
0,
2.408365902267202e-16
],
[
1.6276418769997454e-15,
4.251306441114488,
-2.4544932545551865
],
[
0,
0,
4.9089855
]
] |
[
20,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.110927
| 0
| 0.000541
| 191
| 191
|
[
"Ca",
"Ni"
] |
mp-1222652
|
mp-1222652
|
Li2MgPb
|
# generated using pymatgen
data_Li2MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88312104
_cell_length_b 4.88312104
_cell_length_c 4.88312104
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgPb
_chemical_formula_sum 'Li2 Mg1 Pb1'
_cell_volume 82.33366922
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90577600
_cell_length_b 6.90577600
_cell_length_c 6.90577600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgPb
_chemical_formula_sum 'Li8 Mg4 Pb4'
_cell_volume 329.33467708
_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 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.25000000 0.25000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.8192712469295254,
1.9935258167081193,
4.883121039999998
],
[
4.2289068703942885,
2.99028872506218,
7.324681559999999
],
[
1.4096356234647625,
0.9967629083540592,
2.4415605199999995
],
[
0,
0,
0
]
] |
[
[
4.2289068703942885,
0,
2.4415605199999995
],
[
1.4096356234647625,
3.9870516334162405,
2.44156052
],
[
0,
0,
4.88312104
]
] |
[
3,
3,
12,
82
] |
[
1,
1,
1
] | -0.263645
| 0
| 0
| 216
| 216
|
[
"Li",
"Mg",
"Pb"
] |
mp-866012
|
mp-866012
|
Hf2ZnRe
|
# generated using pymatgen
data_Hf2ZnRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66619341
_cell_length_b 4.66619341
_cell_length_c 4.66619341
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ZnRe
_chemical_formula_sum 'Hf2 Zn1 Re1'
_cell_volume 71.84113899
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.25000000 0.25000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Re Re3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Hf2ZnRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59899401
_cell_length_b 6.59899401
_cell_length_c 6.59899401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2ZnRe
_chemical_formula_sum 'Hf8 Zn4 Re4'
_cell_volume 287.36455662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf3 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf5 1 0.25000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Re Re12 1 0.00000000 0.50000000 0.00000000 1.0
Re Re13 1 0.00000000 0.00000000 0.50000000 1.0
Re Re14 1 0.50000000 0.50000000 0.50000000 1.0
Re Re15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.041042032031536,
2.8574482239093655,
6.999290115000001
],
[
1.3470140106771786,
0.9524827413031214,
2.333096705
],
[
0,
0,
0
],
[
2.6940280213543564,
1.9049654826062437,
4.66619341
]
] |
[
[
4.041042032031537,
0,
2.3330967050000004
],
[
1.3470140106771782,
3.8099309652124873,
2.3330967050000004
],
[
0,
0,
4.66619341
]
] |
[
72,
72,
30,
75
] |
[
1,
1,
1
] | -0.297126
| 0
| 0
| 225
| 225
|
[
"Hf",
"Zn",
"Re"
] |
mp-546279
|
mp-546279
|
ScBrO
|
# generated using pymatgen
data_ScBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57636800
_cell_length_b 3.98447500
_cell_length_c 8.98387400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBrO
_chemical_formula_sum 'Sc2 Br2 O2'
_cell_volume 128.01974531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10372300 1
Sc Sc1 1 0.50000000 0.00000000 0.89627700 1
Br Br2 1 0.50000000 0.50000000 0.32554800 1
Br Br3 1 0.00000000 0.00000000 0.67445200 1
O O4 1 0.50000000 0.50000000 0.96943100 1
O O5 1 0.00000000 0.00000000 0.03056900 1
|
# generated using pymatgen
data_ScBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57636800
_cell_length_b 3.98447500
_cell_length_c 8.98387400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBrO
_chemical_formula_sum 'Sc2 Br2 O2'
_cell_volume 128.01974531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10372300 1.0
Sc Sc1 1 0.50000000 0.00000000 0.89627700 1.0
Br Br2 1 0.50000000 0.50000000 0.32554800 1.0
Br Br3 1 0.00000000 0.00000000 0.67445200 1.0
O O4 1 0.50000000 0.50000000 0.96943100 1.0
O O5 1 0.00000000 0.00000000 0.03056900 1.0
|
[
[
-1.2198936387581627e-16,
1.9922375,
0.9318343629020001
],
[
1.788184,
0,
8.052039637098
],
[
1.7881839999999998,
1.9922375,
2.9246822129520003
],
[
0,
0,
6.059191787048
],
[
1.7881839999999998,
1.9922375,
8.709245955694001
],
[
0,
0,
0.274628044306
]
] |
[
[
3.576368,
0,
2.1898938118865107e-16
],
[
-2.4397872775163253e-16,
3.984475,
2.4397872775163253e-16
],
[
0,
0,
8.983874
]
] |
[
21,
21,
35,
35,
8,
8
] |
[
1,
1,
1
] | -3.195291
| 3.2685
| 0
| 59
| 59
|
[
"Sc",
"Br",
"O"
] |
mp-4547
|
mp-4547
|
La2TeO2
|
# generated using pymatgen
data_La2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21803274
_cell_length_b 7.21803274
_cell_length_c 7.21803274
_cell_angle_alpha 146.70943847
_cell_angle_beta 146.70943847
_cell_angle_gamma 47.79419947
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TeO2
_chemical_formula_sum 'La2 Te1 O2'
_cell_volume 112.84376099
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65920300 0.65920300 0.00000000 1
La La1 1 0.34079700 0.34079700 0.00000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_La2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13514800
_cell_length_b 4.13514800
_cell_length_c 13.19852600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TeO2
_chemical_formula_sum 'La4 Te2 O4'
_cell_volume 225.68752200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.84079700 1.0
La La1 1 0.00000000 0.00000000 0.65920300 1.0
La La2 1 0.00000000 0.00000000 0.34079700 1.0
La La3 1 0.50000000 0.50000000 0.15920300 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.00000000 0.50000000 0.25000000 1.0
O O9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
2.378231675440297,
2.6012229087008976,
0.7366194711870145
],
[
1.2295062678644164,
1.3447890310216126,
4.1124230466425375
],
[
0,
0,
0
],
[
2.8828698908542796,
0.9865029849306275,
2.424521258896746
],
[
0.724868052450434,
2.959508954791883,
2.424521258932806
]
] |
[
[
3.961870810056202,
0,
-1.1844951111212827
],
[
-0.35413286675148864,
3.9460119397225104,
-1.184495111049164
],
[
0,
0,
7.218032739999999
]
] |
[
57,
57,
52,
8,
8
] |
[
1,
1,
1
] | -3.386531
| 2.0482
| 0
| 139
| 139
|
[
"La",
"O",
"Te"
] |
mp-1219821
|
mp-1219821
|
PrAlCo4
|
# generated using pymatgen
data_PrAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19150283
_cell_length_b 5.19150283
_cell_length_c 3.88254200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998512
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlCo4
_chemical_formula_sum 'Pr1 Al1 Co4'
_cell_volume 90.62187631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.00000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.32520200 0.16260100 0.50000000 1
Co Co4 1 0.83739900 0.16260100 0.50000000 1
Co Co5 1 0.83739900 0.67479800 0.50000000 1
|
# generated using pymatgen
data_PrAlCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19150283
_cell_length_b 5.19150283
_cell_length_c 3.88254200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlCo4
_chemical_formula_sum 'Pr1 Al1 Co4'
_cell_volume 90.62186263
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.00000000 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.32520200 0.16260100 0.50000000 1.0
Co Co4 1 0.83739900 0.16260100 0.50000000 1.0
Co Co5 1 0.83739900 0.67479800 0.50000000 1.0
|
[
[
1.1475430240670751e-15,
2.997316005818839,
-7.784178724784819e-7
],
[
3.8825420000000004,
1.4986580029094194,
2.595751025791064
],
[
0,
0,
0
],
[
1.941271000000001,
3.033874269141811,
2.595750627087765
],
[
1.9412710000000002,
0.7310498697932228,
1.266215137633958
],
[
1.9412710000000002,
0.7310498697932234,
3.9252873126514687
]
] |
[
[
3.882542,
0,
2.3773713164275813e-16
],
[
1.7213145361006126e-15,
4.495974008728258,
-2.595752582626808
],
[
0,
0,
5.19150283
]
] |
[
59,
13,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.170213
| 0
| 0.060249
| 187
| 187
|
[
"Al",
"Co",
"Pr"
] |
mp-865973
|
mp-865973
|
PHPb2F10
|
# generated using pymatgen
data_PHPb2F10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65817000
_cell_length_b 4.84347843
_cell_length_c 8.92980694
_cell_angle_alpha 86.17547742
_cell_angle_beta 76.64118092
_cell_angle_gamma 81.78750032
_symmetry_Int_Tables_number 1
_chemical_formula_structural PHPb2F10
_chemical_formula_sum 'P1 H1 Pb2 F10'
_cell_volume 193.89165123
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00000000 0.50000000 0.00000000 1
H H1 1 0.50000000 0.50000000 0.50000000 1
Pb Pb2 1 0.32493100 0.03187300 0.31427500 1
Pb Pb3 1 0.67506900 0.96812700 0.68572500 1
F F4 1 0.67993300 0.70072000 0.03439300 1
F F5 1 0.84378300 0.24070600 0.09623800 1
F F6 1 0.06659600 0.59660900 0.15977100 1
F F7 1 0.38803800 0.52716000 0.39661900 1
F F8 1 0.78893500 0.97873700 0.41455500 1
F F9 1 0.21106500 0.02126300 0.58544500 1
F F10 1 0.61196200 0.47284000 0.60338100 1
F F11 1 0.93340400 0.40339100 0.84022900 1
F F12 1 0.15621700 0.75929400 0.90376200 1
F F13 1 0.32006700 0.29928000 0.96560700 1
|
# generated using pymatgen
data_PHPb2F10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65817000
_cell_length_b 4.84347843
_cell_length_c 8.92980694
_cell_angle_alpha 86.17547742
_cell_angle_beta 76.64118092
_cell_angle_gamma 81.78750032
_symmetry_Int_Tables_number 1
_chemical_formula_structural PHPb2F10
_chemical_formula_sum 'P1 H1 Pb2 F10'
_cell_volume 193.89165129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00000000 0.50000000 0.00000000 1.0
H H1 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.32493100 0.03187300 0.31427500 1.0
Pb Pb3 1 0.67506900 0.96812700 0.68572500 1.0
F F4 1 0.67993300 0.70072000 0.03439300 1.0
F F5 1 0.84378300 0.24070600 0.09623800 1.0
F F6 1 0.06659600 0.59660900 0.15977100 1.0
F F7 1 0.38803800 0.52716000 0.39661900 1.0
F F8 1 0.78893500 0.97873700 0.41455500 1.0
F F9 1 0.21106500 0.02126300 0.58544500 1.0
F F10 1 0.61196200 0.47284000 0.60338100 1.0
F F11 1 0.93340400 0.40339100 0.84022900 1.0
F F12 1 0.15621700 0.75929400 0.90376200 1.0
F F13 1 0.32006700 0.29928000 0.96560700 1.0
|
[
[
0.31719374095130354,
2.3954365505607464,
0.16153231381914498
],
[
2.5832588109385757,
2.3954365505607464,
5.164567771168513
],
[
1.4928494107227506,
0.15269949835204533,
3.1664236445080505
],
[
3.6736682111544012,
4.638173602769448,
7.162711897828976
],
[
3.526072838782107,
3.3570605994178524,
1.2652880890749578
],
[
3.9768352391169897,
1.15319190067855,
1.845283599915245
],
[
0.6803030199921772,
2.8582780099869924,
1.6911423247004296
],
[
2.0930624202152206,
2.525556663987206,
4.129669168055809
],
[
4.196454592855729,
4.689004766372347,
4.867193739351464
],
[
0.9700630290214224,
0.1018683347491463,
5.461941802985562
],
[
3.0734552016619308,
2.2653164371342864,
6.199466374281216
],
[
4.486214601884974,
1.9325950911345002,
8.637993217636597
],
[
1.1896823827601615,
3.637681200442943,
8.483851942421781
],
[
1.6404447830950448,
1.4338125017036403,
9.063847453262069
]
] |
[
[
4.532130139974544,
0,
1.0762639746987352
],
[
0.6343874819026071,
4.790873101121493,
0.32306462763828997
],
[
0,
0,
8.92980694
]
] |
[
15,
1,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.699845
| 5.4789
| 0
| 2
| 2
|
[
"F",
"H",
"P",
"Pb"
] |
mp-685066
|
mp-685066
|
US2
|
# generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89447997
_cell_length_b 7.89447997
_cell_length_c 5.19894970
_cell_angle_alpha 70.92536382
_cell_angle_beta 70.92536382
_cell_angle_gamma 83.89981541
_symmetry_Int_Tables_number 1
_chemical_formula_structural US2
_chemical_formula_sum 'U5 S10'
_cell_volume 289.40918131
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.49950400 0.82503200 0.58630400 1
U U1 1 0.00033900 0.99966100 0.00000000 1
U U2 1 0.17496800 0.50049600 0.41369600 1
U U3 1 0.82417300 0.49967600 0.08556500 1
U U4 1 0.50032400 0.17582700 0.91443500 1
S S5 1 0.86230300 0.30052000 0.67490800 1
S S6 1 0.86178900 0.69982600 0.46019000 1
S S7 1 0.50063900 0.49936100 0.50000000 1
S S8 1 0.30017400 0.13821100 0.53981000 1
S S9 1 0.69948000 0.13769700 0.32509200 1
S S10 1 0.30100100 0.86221800 0.16658800 1
S S11 1 0.70257400 0.86384500 0.96131300 1
S S12 1 0.49879600 0.50120400 0.00000000 1
S S13 1 0.13615500 0.29742600 0.03868700 1
S S14 1 0.13778200 0.69899900 0.83341200 1
|
# generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74271601
_cell_length_b 10.55461400
_cell_length_c 5.19894970
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.06601605
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US2
_chemical_formula_sum 'U10 S20'
_cell_volume 578.81836295
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.16226800 0.66276400 0.41369600 1.0
U U1 1 0.00000000 0.99966100 0.00000000 1.0
U U2 1 0.83773200 0.66276400 0.58630400 1.0
U U3 1 0.16192450 0.33775150 0.91443500 1.0
U U4 1 0.83807550 0.33775150 0.08556500 1.0
U U5 1 0.66226800 0.16276400 0.41369600 1.0
U U6 1 0.50000000 0.49966100 0.00000000 1.0
U U7 1 0.33773200 0.16276400 0.58630400 1.0
U U8 1 0.66192450 0.83775150 0.91443500 1.0
U U9 1 0.33807550 0.83775150 0.08556500 1.0
S S10 1 0.08141150 0.21910850 0.32509200 1.0
S S11 1 0.28080750 0.41901850 0.53981000 1.0
S S12 1 0.00000000 0.49936100 0.50000000 1.0
S S13 1 0.71919250 0.41901850 0.46019000 1.0
S S14 1 0.91858850 0.21910850 0.67490800 1.0
S S15 1 0.08160950 0.78060850 0.83341200 1.0
S S16 1 0.28320950 0.58063550 0.03868700 1.0
S S17 1 0.00000000 0.50120400 0.00000000 1.0
S S18 1 0.71679050 0.58063550 0.96131300 1.0
S S19 1 0.91839050 0.78060850 0.16658800 1.0
S S20 1 0.58141150 0.71910850 0.32509200 1.0
S S21 1 0.78080750 0.91901850 0.53981000 1.0
S S22 1 0.50000000 0.99936100 0.50000000 1.0
S S23 1 0.21919250 0.91901850 0.46019000 1.0
S S24 1 0.41858850 0.71910850 0.67490800 1.0
S S25 1 0.58160950 0.28060850 0.83341200 1.0
S S26 1 0.78320950 0.08063550 0.03868700 1.0
S S27 1 0.50000000 0.00120400 0.00000000 1.0
S S28 1 0.21679050 0.08063550 0.96131300 1.0
S S29 1 0.41839050 0.28060850 0.16658800 1.0
|
[
[
4.099445191344302,
3.72681021080349,
7.928383894903317
],
[
0.0008270608937966383,
0.002529286375008774,
7.892088136821898
],
[
2.4595637758505844,
1.3054400544617561,
4.800816135164016
],
[
2.43116432827845,
6.149172683038664,
4.781477573546706
],
[
5.713715604962404,
3.732928248642744,
3.36143525417408
],
[
5.4199239513938435,
6.433661442563988,
4.242534997784771
],
[
4.3636542364386965,
6.429826477381821,
7.029608025080013
],
[
3.6781600329452515,
3.735278470495628,
5.211701145413216
],
[
3.3846902534033423,
2.2396047443418405,
2.260072394881369
],
[
3.303864451596917,
5.218835497318991,
2.2261933830362772
],
[
1.5528836592214759,
2.2457750093333817,
7.3423153751216885
],
[
6.437481271120992,
5.2419198986295426,
9.042298528895383
],
[
1.2169164176452667,
3.7215278074008165,
4.375197309515175
],
[
0.5222667557559261,
1.0158554170776393,
2.527977187498111
],
[
4.431113051342654,
1.0279944994733303,
7.049801380354445
]
] |
[
[
4.913494468197223,
0,
1.6990144478860014
],
[
2.4397076513148988,
7.461021755188126,
0.8389248723552224
],
[
0,
0,
7.89447997
]
] |
[
92,
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.699949
| 0
| 0.005423
| 5
| 5
|
[
"S",
"U"
] |
mp-762506
|
mp-762506
|
SrNiO3
|
# generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50461919
_cell_length_b 5.51383529
_cell_length_c 5.51244713
_cell_angle_alpha 60.07997227
_cell_angle_beta 119.91678749
_cell_angle_gamma 119.94202108
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiO3
_chemical_formula_sum 'Sr2 Ni2 O6'
_cell_volume 118.50465607
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000100 0.75000200 0.75000200 1
Sr Sr1 1 0.24999800 0.24999900 0.24999900 1
Ni Ni2 1 0.00006000 0.49984000 0.50017900 1
Ni Ni3 1 0.49994200 0.00015700 0.99981500 1
O O4 1 0.74971100 0.24971000 0.24971100 1
O O5 1 0.25028600 0.75028900 0.75028900 1
O O6 1 0.24999400 0.74998700 0.25001500 1
O O7 1 0.75000700 0.25001600 0.74998500 1
O O8 1 0.75000200 0.74999000 0.25001200 1
O O9 1 0.24999800 0.25001000 0.74999200 1
|
# generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89854361
_cell_length_b 3.89854361
_cell_length_c 3.89854361
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiO3
_chemical_formula_sum 'Sr1 Ni1 O3'
_cell_volume 59.25256956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
2.3842301474907543,
3.379346325063723,
6.884429456793609
],
[
3.9747003579799443,
1.1264412653827665,
4.1264585959046425
],
[
5.564421679659639,
2.253698077503857,
6.878625732885887
],
[
3.9739454663062745,
4.5049495147927425,
4.123816006026376
],
[
1.590650322902583,
1.1251435998543837,
2.751119649027004
],
[
4.768288133412192,
3.3806394848090213,
8.259760121411539
],
[
3.974744861693397,
1.1265133579121211,
6.883365057738698
],
[
2.384174514930414,
3.3792697267512835,
4.127525778104173
],
[
1.5897405648080234,
1.1264998405628674,
5.5096092668245165
],
[
4.769189937744152,
3.379301267232876,
5.50127877322687
]
] |
[
[
4.769922740998459,
0,
2.7474842077475166
],
[
1.5890014055480925,
4.505783084663404,
2.749557544073692
],
[
0,
0,
5.51383529
]
] |
[
38,
38,
28,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.764557
| 0
| 0.045941
| 221
| 221
|
[
"Sr",
"Ni",
"O"
] |
mp-5694
|
mp-5694
|
NaHoS2
|
# generated using pymatgen
data_NaHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03169862
_cell_length_b 7.03169862
_cell_length_c 7.03169883
_cell_angle_alpha 32.78098846
_cell_angle_beta 32.78098846
_cell_angle_gamma 32.78099080
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHoS2
_chemical_formula_sum 'Na1 Ho1 S2'
_cell_volume 90.66895312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.74237000 0.74237000 0.74237000 1
S S3 1 0.25763000 0.25763000 0.25763000 1
|
# generated using pymatgen
data_NaHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96844189
_cell_length_b 3.96844189
_cell_length_c 19.94385835
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHoS2
_chemical_formula_sum 'Na3 Ho3 S6'
_cell_volume 272.00686405
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.33333333 0.66666667 0.16666667 1.0
Na Na1 1 1.00000000 1.00000000 0.50000000 1.0
Na Na2 1 0.66666667 0.33333333 0.83333333 1.0
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho4 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.66666667 0.33333333 0.07570333 1.0
S S7 1 0.00000000 0.00000000 0.25763000 1.0
S S8 1 0.33333333 0.66666667 0.40903667 1.0
S S9 1 0.66666667 0.33333333 0.59096333 1.0
S S10 1 0.00000000 0.00000000 0.74237000 1.0
S S11 1 0.33333333 0.66666667 0.92429667 1.0
|
[
[
2.77303037379792,
1.6934265558442714,
4.635673622415278
],
[
0,
0,
0
],
[
4.117229117192724,
2.514298144524224,
7.097377502436459
],
[
1.4288316304031166,
0.8725549671643194,
2.173969742394096
]
] |
[
[
3.8071674417273353,
0,
1.1198242074152784
],
[
1.7388933058685052,
3.3868531116885428,
1.1198242074152784
],
[
0,
0,
7.03169883
]
] |
[
11,
67,
16,
16
] |
[
1,
1,
1
] | -2.097813
| 2.3433
| 0
| 166
| 166
|
[
"Ho",
"Na",
"S"
] |
mp-861974
|
mp-861974
|
PaCdPt2
|
# generated using pymatgen
data_PaCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86134074
_cell_length_b 4.86134074
_cell_length_c 4.86134074
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCdPt2
_chemical_formula_sum 'Pa1 Cd1 Pt2'
_cell_volume 81.23687129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 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_PaCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87497401
_cell_length_b 6.87497401
_cell_length_c 6.87497401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaCdPt2
_chemical_formula_sum 'Pa4 Cd4 Pt8'
_cell_volume 324.94748600
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.50000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.50000000 1.0
Pa Pa3 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
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
|
[
[
0,
0,
0
],
[
2.8066963848614943,
1.9846340464673304,
4.861340739999999
],
[
4.2100445772922415,
2.9769510697009958,
7.292011109999999
],
[
1.4033481924307472,
0.9923170232336657,
2.43067037
]
] |
[
[
4.210044577292242,
0,
2.4306703699999996
],
[
1.403348192430746,
3.969268092934661,
2.43067037
],
[
0,
0,
4.861340739999999
]
] |
[
91,
48,
78,
78
] |
[
1,
1,
1
] | -0.736587
| 0
| 0
| 225
| 225
|
[
"Pa",
"Cd",
"Pt"
] |
mp-1174153
|
mp-1174153
|
Li5Co3O8
|
# generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03055800
_cell_length_b 5.74988146
_cell_length_c 5.78959798
_cell_angle_alpha 60.48251474
_cell_angle_beta 74.37976426
_cell_angle_gamma 73.75431424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Co3O8
_chemical_formula_sum 'Li5 Co3 O8'
_cell_volume 138.16792751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49630300 0.75604700 0.24833500 1
Li Li1 1 0.49708800 0.75593300 0.74715300 1
Li Li2 1 0.50369700 0.24395300 0.75166500 1
Li Li3 1 0.50291200 0.24406700 0.25284700 1
Li Li4 1 0.00000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
Co Co6 1 0.00000000 0.50000000 0.50000000 1
Co Co7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.77800800 0.86684700 0.88798900 1
O O9 1 0.78324600 0.86694700 0.35071000 1
O O10 1 0.77998000 0.39133500 0.37709000 1
O O11 1 0.76208000 0.35645400 0.88486800 1
O O12 1 0.22002000 0.60866500 0.62291000 1
O O13 1 0.23792000 0.64354600 0.11513200 1
O O14 1 0.22199200 0.13315300 0.11201100 1
O O15 1 0.21675400 0.13305300 0.64929000 1
|
# generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03055800
_cell_length_b 5.74988146
_cell_length_c 5.78959798
_cell_angle_alpha 60.48251474
_cell_angle_beta 74.37976426
_cell_angle_gamma 73.75431424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Co3O8
_chemical_formula_sum 'Li5 Co3 O8'
_cell_volume 138.16792748
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49630300 0.75604700 0.24833500 1.0
Li Li1 1 0.49708800 0.75593300 0.74715300 1.0
Li Li2 1 0.50369700 0.24395300 0.75166500 1.0
Li Li3 1 0.50291200 0.24406700 0.25284700 1.0
Li Li4 1 0.00000000 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
Co Co6 1 0.00000000 0.50000000 0.50000000 1.0
Co Co7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.77800800 0.86684700 0.88798900 1.0
O O9 1 0.78324600 0.86694700 0.35071000 1.0
O O10 1 0.77998000 0.39133500 0.37709000 1.0
O O11 1 0.76208000 0.35645400 0.88486800 1.0
O O12 1 0.22002000 0.60866500 0.62291000 1.0
O O13 1 0.23792000 0.64354600 0.11513200 1.0
O O14 1 0.22199200 0.13315300 0.11201100 1.0
O O15 1 0.21675400 0.13305300 0.64929000 1.0
|
[
[
3.0684441960750206,
3.7242148579950207,
4.251824803596993
],
[
3.0721472217186556,
3.72365330495161,
7.140520842119693
],
[
2.6545378046305705,
1.2016890315713962,
5.7252052912742055
],
[
2.650834778986936,
1.2022505846148066,
2.8365092527515054
],
[
0,
0,
2.89479899
],
[
0,
0,
0
],
[
0.43910746769671966,
2.4629519447832084,
4.311251089618803
],
[
0.43910746769671966,
2.4629519447832084,
1.416452099618804
],
[
4.530545517050373,
4.27000500895898,
8.650627381645002
],
[
4.556010228432018,
4.270497599347936,
5.547376276190595
],
[
4.122497657344364,
1.9276785986234737,
4.348318750722737
],
[
4.005143311713818,
1.7558581450515076,
7.165088652747729
],
[
1.6004843433612275,
2.998225290942943,
5.628711344148461
],
[
1.7178386889917734,
3.1700457445149093,
2.811941442123469
],
[
1.192436483655218,
0.6558988806074371,
1.3264027132261973
],
[
1.1669717722735735,
0.6554062902184805,
4.429653818680605
]
] |
[
[
4.844767065312152,
0,
1.354527915633591
],
[
0.8782149353934393,
4.925903889566417,
2.832904199237608
],
[
0,
0,
5.78959798
]
] |
[
3,
3,
3,
3,
3,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.731729
| 0.2711
| 0.042177
| 2
| 2
|
[
"Co",
"Li",
"O"
] |
mp-1232323
|
mp-1232323
|
Cu(BiO2)2
|
# generated using pymatgen
data_Cu(BiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86627009
_cell_length_b 6.86627009
_cell_length_c 6.86627009
_cell_angle_alpha 146.37443141
_cell_angle_beta 146.37443141
_cell_angle_gamma 48.29094022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(BiO2)2
_chemical_formula_sum 'Cu1 Bi2 O4'
_cell_volume 98.85373872
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.64795000 0.64795000 0.00000000 1
Bi Bi2 1 0.35205000 0.35205000 0.00000000 1
O O3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.25000000 0.75000000 0.50000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Cu(BiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97207400
_cell_length_b 3.97207400
_cell_length_c 12.53107801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu(BiO2)2
_chemical_formula_sum 'Cu2 Bi4 O8'
_cell_volume 197.70747784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi2 1 0.50000000 0.50000000 0.85205000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.64795000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.35205000 1.0
Bi Bi5 1 0.50000000 0.50000000 0.14795000 1.0
O O6 1 0.50000000 0.00000000 0.75000000 1.0
O O7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.25000000 1.0
O O11 1 0.50000000 0.00000000 0.25000000 1.0
O O12 1 0.00000000 0.50000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.2387536138671744,
2.4534021690125725,
0.54286448115681
],
[
1.2163796739901822,
1.3330044503447425,
4.025597385254657
],
[
2.76492713733059,
0.9466016548393288,
2.2842309334158717
],
[
0.690206150526766,
2.8398049645179855,
2.2842309329955954
],
[
1.9011438153662514,
2.4442833622571447e-17,
-0.5744520556869952
],
[
3.62871045929493,
1.8932033096786571,
5.142913922518739
]
] |
[
[
3.802287630732503,
0,
-1.1489041113739904
],
[
-0.34715434287514624,
3.7864066193573143,
-1.1489041122145431
],
[
0,
0,
6.86627009
]
] |
[
29,
83,
83,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.37523
| 0
| 0.076216
| 139
| 139
|
[
"Bi",
"Cu",
"O"
] |
mp-1187158
|
mp-1187158
|
SrBr2
|
# generated using pymatgen
data_SrBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16631400
_cell_length_b 7.16631400
_cell_length_c 4.71567800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBr2
_chemical_formula_sum 'Sr2 Br4'
_cell_volume 242.17862508
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.30388300 0.30388300 0.00000000 1
Br Br3 1 0.69611700 0.69611700 0.00000000 1
Br Br4 1 0.19611700 0.80388300 0.50000000 1
Br Br5 1 0.80388300 0.19611700 0.50000000 1
|
# generated using pymatgen
data_SrBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16631400
_cell_length_b 7.16631400
_cell_length_c 4.71567800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBr2
_chemical_formula_sum 'Sr2 Br4'
_cell_volume 242.17862508
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.30388300 0.30388300 0.00000000 1.0
Br Br3 1 0.69611700 0.69611700 0.00000000 1.0
Br Br4 1 0.80388300 0.19611700 0.50000000 1.0
Br Br5 1 0.19611700 0.80388300 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.357839,
3.583157,
3.5831570000000004
],
[
4.715678,
2.177720997262,
2.1777209972620004
],
[
4.715678,
4.988593002738,
4.988593002738001
],
[
2.357839,
1.4054360027380002,
5.760877997262
],
[
2.3578389999999994,
5.760877997262,
1.4054360027380008
]
] |
[
[
4.715678,
0,
2.887519984254796e-16
],
[
-4.3881017508924324e-16,
7.166314,
4.3881017508924324e-16
],
[
0,
0,
7.166314
]
] |
[
38,
38,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.489745
| 4.7852
| 0.015383
| 136
| 136
|
[
"Br",
"Sr"
] |
mp-17746
|
mp-17746
|
HfGePd
|
# generated using pymatgen
data_HfGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96995700
_cell_length_b 6.71333000
_cell_length_c 11.54052439
_cell_angle_alpha 89.89770631
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGePd
_chemical_formula_sum 'Hf6 Ge6 Pd6'
_cell_volume 307.57331239
_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 0.25000000 0.46799700 0.62222900 1
Hf Hf1 1 0.75000000 0.02958000 0.29237900 1
Hf Hf2 1 0.25000000 0.97042000 0.70762100 1
Hf Hf3 1 0.25000000 0.33865600 0.92072200 1
Hf Hf4 1 0.75000000 0.53200300 0.37777100 1
Hf Hf5 1 0.75000000 0.66134400 0.07927800 1
Ge Ge6 1 0.75000000 0.25074000 0.08413900 1
Ge Ge7 1 0.25000000 0.73869100 0.25011900 1
Ge Ge8 1 0.25000000 0.24865600 0.41585000 1
Ge Ge9 1 0.25000000 0.74926000 0.91586100 1
Ge Ge10 1 0.75000000 0.75134400 0.58415000 1
Ge Ge11 1 0.75000000 0.26130900 0.74988100 1
Pd Pd12 1 0.75000000 0.00338300 0.90897200 1
Pd Pd13 1 0.75000000 0.14256700 0.54140300 1
Pd Pd14 1 0.25000000 0.37159200 0.20593800 1
Pd Pd15 1 0.25000000 0.85743300 0.45859700 1
Pd Pd16 1 0.75000000 0.62840800 0.79406200 1
Pd Pd17 1 0.25000000 0.99661700 0.09102800 1
|
# generated using pymatgen
data_HfGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71333000
_cell_length_b 3.96995700
_cell_length_c 11.54052439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10229369
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfGePd
_chemical_formula_sum 'Hf6 Ge6 Pd6'
_cell_volume 307.57331232
_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 0.46799700 0.25000000 0.37777100 1.0
Hf Hf1 1 0.02958000 0.75000000 0.70762100 1.0
Hf Hf2 1 0.97042000 0.25000000 0.29237900 1.0
Hf Hf3 1 0.33865600 0.25000000 0.07927800 1.0
Hf Hf4 1 0.53200300 0.75000000 0.62222900 1.0
Hf Hf5 1 0.66134400 0.75000000 0.92072200 1.0
Ge Ge6 1 0.25074000 0.75000000 0.91586100 1.0
Ge Ge7 1 0.73869100 0.25000000 0.74988100 1.0
Ge Ge8 1 0.24865600 0.25000000 0.58415000 1.0
Ge Ge9 1 0.74926000 0.25000000 0.08413900 1.0
Ge Ge10 1 0.75134400 0.75000000 0.41585000 1.0
Ge Ge11 1 0.26130900 0.75000000 0.25011900 1.0
Pd Pd12 1 0.00338300 0.75000000 0.09102800 1.0
Pd Pd13 1 0.14256700 0.75000000 0.45859700 1.0
Pd Pd14 1 0.37159200 0.25000000 0.79406200 1.0
Pd Pd15 1 0.85743300 0.25000000 0.54140300 1.0
Pd Pd16 1 0.62840800 0.75000000 0.20593800 1.0
Pd Pd17 1 0.99661700 0.25000000 0.90897200 1.0
|
[
[
0.9924892499999998,
3.1418132927126825,
7.186458229729326
],
[
2.9774677499999997,
0.1985799849111023,
3.374561518098866
],
[
0.9924892499999995,
6.514739315667069,
8.177948587758323
],
[
0.9924892499999999,
2.2735058610566012,
10.629673731998912
],
[
2.9774677499999997,
3.571506007865489,
4.3660518761278615
],
[
2.9774677499999993,
4.43981343952157,
0.9228363738582758
],
[
2.9774677499999997,
1.683297681426971,
0.9740134800442414
],
[
0.9924892499999997,
4.95906854746339,
2.895358160334671
],
[
0.9924892499999999,
1.6693071240045658,
4.802107387743685
],
[
0.9924892499999997,
5.030021619151201,
10.578496625812946
],
[
2.9774677499999993,
5.044012176573606,
6.750402718113502
],
[
2.9774677499999997,
1.7542507531147815,
8.657151945522516
],
[
2.9774677499999997,
0.022711159193855954,
10.490054083503825
],
[
2.9774677499999997,
0.9570977927255282,
6.249783293871781
],
[
0.9924892499999999,
2.4946157455404436,
2.3810863079546243
],
[
0.9924892499999997,
5.7562215078526435,
5.302726811985405
],
[
2.9774677499999993,
4.218703555037727,
9.171423797902564
],
[
0.9924892499999995,
6.690608141384315,
1.0624560223533623
]
] |
[
[
3.969957,
0,
2.430897566401314e-16
],
[
-4.110722496553603e-16,
6.7133193005781715,
0.011985715857187221
],
[
0,
0,
11.54052439
]
] |
[
72,
72,
72,
72,
72,
72,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.828039
| 0
| 0
| 11
| 11
|
[
"Ge",
"Hf",
"Pd"
] |
mp-1280741
|
mp-1280741
|
BaYMnCoO5
|
# generated using pymatgen
data_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61522524
_cell_length_b 5.60661001
_cell_length_c 8.62769792
_cell_angle_alpha 70.91045461
_cell_angle_beta 70.94011008
_cell_angle_gamma 89.80298295
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYMnCoO5
_chemical_formula_sum 'Ba2 Y2 Mn2 Co2 O10'
_cell_volume 240.98182205
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99988000 0.00406000 0.99375000 1
Ba Ba1 1 0.50308100 0.50009700 0.99353300 1
Y Y2 1 0.24622500 0.24856400 0.50580800 1
Y Y3 1 0.74773600 0.74461300 0.50707000 1
Mn Mn4 1 0.36959900 0.86965900 0.26059700 1
Mn Mn5 1 0.86255300 0.36288600 0.27425300 1
Co Co6 1 0.12568300 0.62595100 0.74990700 1
Co Co7 1 0.62809600 0.12885900 0.73529600 1
O O8 1 0.50417700 0.00307500 0.99564900 1
O O9 1 0.00395900 0.50625800 0.99255000 1
O O10 1 0.40409600 0.90377600 0.68189000 1
O O11 1 0.91550000 0.41410400 0.68495700 1
O O12 1 0.91423700 0.90510100 0.68235500 1
O O13 1 0.40456100 0.41130600 0.68488700 1
O O14 1 0.60106500 0.10162600 0.31209500 1
O O15 1 0.08506300 0.58538900 0.31458800 1
O O16 1 0.08558500 0.09986400 0.31416700 1
O O17 1 0.59890100 0.58480800 0.31664500 1
|
# generated using pymatgen
data_BaYMnCoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61091762
_cell_length_b 5.61091762
_cell_length_c 15.30909778
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYMnCoO5
_chemical_formula_sum 'Ba4 Y4 Mn4 Co4 O20'
_cell_volume 481.96708769
_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 0.00000000 0.50000000 0.49732050 1.0
Ba Ba1 1 0.50000000 0.00000000 0.49732050 1.0
Ba Ba2 1 0.50000000 0.00000000 0.99732050 1.0
Ba Ba3 1 0.00000000 0.50000000 0.99732050 1.0
Y Y4 1 0.00000000 0.50000000 0.25334950 1.0
Y Y5 1 0.50000000 0.00000000 0.25334950 1.0
Y Y6 1 0.50000000 0.00000000 0.75334950 1.0
Y Y7 1 0.00000000 0.50000000 0.75334950 1.0
Mn Mn8 1 0.00000000 0.00000000 0.13074400 1.0
Mn Mn9 1 0.50000000 0.50000000 0.13757200 1.0
Mn Mn10 1 0.50000000 0.50000000 0.63074400 1.0
Mn Mn11 1 0.00000000 0.00000000 0.63757200 1.0
Co Co12 1 0.00000000 0.00000000 0.37539900 1.0
Co Co13 1 0.50000000 0.50000000 0.36809350 1.0
Co Co14 1 0.50000000 0.50000000 0.87539900 1.0
Co Co15 1 0.00000000 0.00000000 0.86809350 1.0
O O16 1 0.50000000 0.50000000 0.49827000 1.0
O O17 1 0.00000000 0.00000000 0.49672050 1.0
O O18 1 0.24443550 0.24443550 0.34139050 1.0
O O19 1 0.75556450 0.75556450 0.34139050 1.0
O O20 1 0.75556450 0.24443550 0.34139050 1.0
O O21 1 0.24443550 0.75556450 0.34139050 1.0
O O22 1 0.25694750 0.25694750 0.15649300 1.0
O O23 1 0.74305250 0.74305250 0.15649300 1.0
O O24 1 0.74305250 0.25694750 0.15649300 1.0
O O25 1 0.25694750 0.74305250 0.15649300 1.0
O O26 1 0.00000000 0.00000000 0.99827000 1.0
O O27 1 0.50000000 0.50000000 0.99672050 1.0
O O28 1 0.74443550 0.74443550 0.84139050 1.0
O O29 1 0.25556450 0.25556450 0.84139050 1.0
O O30 1 0.25556450 0.74443550 0.84139050 1.0
O O31 1 0.74443550 0.25556450 0.84139050 1.0
O O32 1 0.75694750 0.75694750 0.65649300 1.0
O O33 1 0.24305250 0.24305250 0.65649300 1.0
O O34 1 0.24305250 0.75694750 0.65649300 1.0
O O35 1 0.75694750 0.24305250 0.65649300 1.0
|
[
[
5.29393407927403,
0.000632607721008451,
6.753389960898485
],
[
2.2993384375201322,
2.6196233009672136,
6.759242655776496
],
[
3.5174975024341024,
3.9736990408629214,
1.6161609393171699
],
[
1.173049501784881,
1.3298679511050966,
3.4526336008746847
],
[
0.28553802451043736,
3.323304499431563,
0.8595451664562176
],
[
3.2920012043915863,
0.7245836119126867,
0.9575692157243286
],
[
1.4316944566793193,
4.6091640400784675,
4.185407116309861
],
[
4.345632389322198,
1.9605778489510577,
4.090822284955176
],
[
4.979885707730775,
2.613845483781999,
5.864100483164412
],
[
2.0057137495788377,
5.250860225345952,
5.831159871623993
],
[
2.7239680139250426,
3.141445594834504,
3.7268885112240455
],
[
0.47122018194583426,
0.4454612702104958,
5.567805401665812
],
[
3.061651124911141,
0.4521194664741161,
4.6579752828602325
],
[
0.12730422848037534,
3.1389942399155943,
4.6406202150037235
],
[
1.9384062760252179,
2.103078009839341,
1.2116376026615483
],
[
4.186344438417107,
4.82330175364001,
-0.5891283228927714
],
[
1.6084302816084466,
4.820549910053621,
0.28886671980602546
],
[
4.524739950825123,
2.1144860357415367,
0.36298588447961605
]
] |
[
[
5.30563060920784,
0,
-1.8122802329852448
],
[
-0.6433241637030059,
5.27173100840824,
-1.8236613422770982
],
[
0,
0,
8.61576869387126
]
] |
[
56,
56,
39,
39,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.60198
| 0.1871
| 0.031848
| 107
| 107
|
[
"Ba",
"Co",
"Mn",
"O",
"Y"
] |
mp-1095624
|
mp-1095624
|
Tb2Ga8Co
|
# generated using pymatgen
data_Tb2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25366200
_cell_length_b 4.25366200
_cell_length_c 11.06751600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ga8Co
_chemical_formula_sum 'Tb2 Ga8 Co1'
_cell_volume 200.25165474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.69508300 1
Tb Tb1 1 0.00000000 0.00000000 0.30491700 1
Ga Ga2 1 0.50000000 0.00000000 0.88493400 1
Ga Ga3 1 0.00000000 0.50000000 0.88493400 1
Ga Ga4 1 0.50000000 0.00000000 0.11506600 1
Ga Ga5 1 0.00000000 0.50000000 0.11506600 1
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1
Ga Ga7 1 0.00000000 0.50000000 0.50000000 1
Ga Ga8 1 0.50000000 0.50000000 0.70058100 1
Ga Ga9 1 0.50000000 0.50000000 0.29941900 1
Co Co10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb2Ga8Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25366200
_cell_length_b 4.25366200
_cell_length_c 11.06751600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ga8Co
_chemical_formula_sum 'Tb2 Ga8 Co1'
_cell_volume 200.25165474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.69508300 1.0
Tb Tb1 1 0.00000000 0.00000000 0.30491700 1.0
Ga Ga2 1 0.50000000 0.00000000 0.88493400 1.0
Ga Ga3 1 0.00000000 0.50000000 0.88493400 1.0
Ga Ga4 1 0.50000000 0.00000000 0.11506600 1.0
Ga Ga5 1 0.00000000 0.50000000 0.11506600 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.70058100 1.0
Ga Ga9 1 0.50000000 0.50000000 0.29941900 1.0
Co Co10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
7.692842223827999
],
[
0,
0,
3.3746737761719996
],
[
2.126831,
0,
9.794021203944
],
[
-1.3023083882386822e-16,
2.126831,
9.794021203944
],
[
2.126831,
0,
1.2734947960560001
],
[
-1.3023083882386822e-16,
2.126831,
1.2734947960560001
],
[
2.126831,
0,
5.533758
],
[
-1.3023083882386822e-16,
2.126831,
5.533758
],
[
2.126831,
2.126831,
7.753691426796
],
[
2.126831,
2.126831,
3.313824573204
],
[
0,
0,
0
]
] |
[
[
4.253662,
0,
2.6046167764773643e-16
],
[
-2.6046167764773643e-16,
4.253662,
2.6046167764773643e-16
],
[
0,
0,
11.067516
]
] |
[
65,
65,
31,
31,
31,
31,
31,
31,
31,
31,
27
] |
[
1,
1,
1
] | -0.489888
| 0
| 0.008134
| 123
| 123
|
[
"Co",
"Ga",
"Tb"
] |
mp-7072
|
mp-7072
|
Th(CoSi)2
|
# generated using pymatgen
data_Th(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60767722
_cell_length_b 5.60767722
_cell_length_c 5.60767722
_cell_angle_alpha 137.78457751
_cell_angle_beta 137.78457751
_cell_angle_gamma 61.23308872
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CoSi)2
_chemical_formula_sum 'Th1 Co2 Si2'
_cell_volume 78.72415888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.63342700 0.63342700 0.00000000 1
Si Si4 1 0.36657300 0.36657300 0.00000000 1
|
# generated using pymatgen
data_Th(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03890000
_cell_length_b 4.03890000
_cell_length_c 9.65187799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CoSi)2
_chemical_formula_sum 'Th2 Co4 Si4'
_cell_volume 157.44831751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.75000000 1.0
Co Co3 1 0.50000000 0.00000000 0.75000000 1.0
Co Co4 1 0.50000000 0.00000000 0.25000000 1.0
Co Co5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.86657300 1.0
Si Si7 1 0.00000000 0.00000000 0.63342700 1.0
Si Si8 1 0.00000000 0.00000000 0.36657300 1.0
Si Si9 1 0.50000000 0.50000000 0.13342700 1.0
|
[
[
0,
0,
0
],
[
0.5208757731724348,
2.7943816974652793,
1.349340378887538
],
[
2.6855654630162427,
0.9314605658217597,
1.3493403787568126
],
[
2.031046452915285,
2.3600490873071194,
-0.3462058052946723
],
[
1.1753947832733922,
1.3657931759799198,
3.0448865629390225
]
] |
[
[
3.7679103079381466,
0,
-1.4544982313085502
],
[
-0.5614690717494691,
3.7258422632870394,
-1.4544982310470995
],
[
0,
0,
5.60767722
]
] |
[
90,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.779727
| 0
| 0
| 139
| 139
|
[
"Co",
"Si",
"Th"
] |
mvc-5715
|
mvc-5715
|
Mg2CuIrO6
|
# generated using pymatgen
data_Mg2CuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30347800
_cell_length_b 5.07294800
_cell_length_c 9.16550183
_cell_angle_alpha 57.35212348
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CuIrO6
_chemical_formula_sum 'Mg4 Cu2 Ir2 O12'
_cell_volume 207.63019161
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93075100 0.23154000 0.75291900 1
Mg Mg1 1 0.43075100 0.76846000 0.74708100 1
Mg Mg2 1 0.56924900 0.23154000 0.25291900 1
Mg Mg3 1 0.06924900 0.76846000 0.24708100 1
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
Ir Ir6 1 0.50000000 0.50000000 0.50000000 1
Ir Ir7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.42656600 0.59149800 0.26496300 1
O O9 1 0.18247200 0.88770600 0.92798300 1
O O10 1 0.18925600 0.24969300 0.57902900 1
O O11 1 0.68925600 0.75030700 0.92097100 1
O O12 1 0.68247200 0.11229400 0.57201700 1
O O13 1 0.92656600 0.40850200 0.23503700 1
O O14 1 0.07343400 0.59149800 0.76496300 1
O O15 1 0.31752800 0.88770600 0.42798300 1
O O16 1 0.31074400 0.24969300 0.07902900 1
O O17 1 0.81752800 0.11229400 0.07201700 1
O O18 1 0.81074400 0.75030700 0.42097100 1
O O19 1 0.57343400 0.40850200 0.73503700 1
|
# generated using pymatgen
data_Mg2CuIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07294800
_cell_length_b 5.30347800
_cell_length_c 9.16550183
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.64787652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CuIrO6
_chemical_formula_sum 'Mg4 Cu2 Ir2 O12'
_cell_volume 207.63019152
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23154000 0.56924900 0.74708100 1.0
Mg Mg1 1 0.76846000 0.06924900 0.75291900 1.0
Mg Mg2 1 0.23154000 0.93075100 0.24708100 1.0
Mg Mg3 1 0.76846000 0.43075100 0.25291900 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu5 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 0.59149800 0.07343400 0.23503700 1.0
O O9 1 0.88770600 0.31752800 0.57201700 1.0
O O10 1 0.24969300 0.31074400 0.92097100 1.0
O O11 1 0.75030700 0.81074400 0.57902900 1.0
O O12 1 0.11229400 0.81752800 0.92798300 1.0
O O13 1 0.40850200 0.57343400 0.26496300 1.0
O O14 1 0.59149800 0.42656600 0.73503700 1.0
O O15 1 0.88770600 0.18247200 0.07201700 1.0
O O16 1 0.24969300 0.18925600 0.42097100 1.0
O O17 1 0.11229400 0.68247200 0.42798300 1.0
O O18 1 0.75030700 0.68925600 0.07902900 1.0
O O19 1 0.40850200 0.92656600 0.76496300 1.0
|
[
[
0.07882777641179016,
0.36726054802200003,
1.9057679190694756
],
[
2.45729526624282,
3.0189995480219993,
1.911257868300797
],
[
2.6149508190664017,
2.284478451978,
5.72279370643975
],
[
4.993418308897431,
4.936217451978,
5.728283655671071
],
[
-1.6237218392621017e-16,
2.651739,
1.6237218392621017e-16
],
[
2.536123042654611,
0,
3.817025787370273
],
[
-1.6237218392621017e-16,
2.651739,
3.859218976303086
],
[
2.536123042654611,
3.901421123843092e-33,
-0.042193188932813784
],
[
0.7280651308392005,
3.0411946034519994,
5.66122474107733
],
[
0.9348707482294272,
4.335741762384,
0.5403054083420465
],
[
0.8687641649995923,
4.299762967632001,
3.234785013318505
],
[
1.667358877655019,
1.648023967632,
0.5822407740517687
],
[
1.6012522944251828,
1.6840027623840002,
3.276720379028226
],
[
1.8080579118154105,
0.38945560345200003,
5.874238998899117
],
[
3.264188173493811,
4.914022396548,
1.75981257584143
],
[
3.4709937908840396,
3.6194752376159998,
4.35733119571232
],
[
3.4048872076542036,
3.655454032368,
7.051810800688778
],
[
4.137375337079794,
0.9677362376159998,
7.0937461663985
],
[
4.2034819203096285,
1.0037150323679993,
4.399266561422042
],
[
4.344180954470021,
2.2622833965480003,
1.9728268336632162
]
] |
[
[
5.072246085309222,
0,
-0.0843863778656276
],
[
-3.2474436785242034e-16,
5.303478,
3.2474436785242034e-16
],
[
0,
0,
7.718437952606174
]
] |
[
12,
12,
12,
12,
29,
29,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.800292
| 0
| 0.02583
| 14
| 14
|
[
"Cu",
"Ir",
"Mg",
"O"
] |
mp-5075
|
mp-5075
|
Sc3CoC4
|
# generated using pymatgen
data_Sc3CoC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59942875
_cell_length_b 6.59942875
_cell_length_c 6.59942875
_cell_angle_alpha 149.86409209
_cell_angle_beta 141.57078248
_cell_angle_gamma 49.59295345
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3CoC4
_chemical_formula_sum 'Sc3 Co1 C4'
_cell_volume 89.29403414
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.00000000 0.50000000 1
Sc Sc1 1 0.18778600 0.18778600 0.00000000 1
Sc Sc2 1 0.81221400 0.81221400 0.00000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
C C4 1 0.20924900 0.37627400 0.83297500 1
C C5 1 0.79075100 0.62372600 0.16702500 1
C C6 1 0.45670100 0.62372600 0.83297500 1
C C7 1 0.54329900 0.37627400 0.16702500 1
|
# generated using pymatgen
data_Sc3CoC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43123400
_cell_length_b 4.34384200
_cell_length_c 11.98196600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3CoC4
_chemical_formula_sum 'Sc6 Co2 C8'
_cell_volume 178.58806825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.31221400 1.0
Sc Sc2 1 0.00000000 0.00000000 0.18778600 1.0
Sc Sc3 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.81221400 1.0
Sc Sc5 1 0.50000000 0.50000000 0.68778600 1.0
Co Co6 1 0.50000000 0.00000000 0.00000000 1.0
Co Co7 1 0.00000000 0.50000000 0.50000000 1.0
C C8 1 0.50000000 0.33297500 0.12372600 1.0
C C9 1 0.00000000 0.16702500 0.37627400 1.0
C C10 1 0.00000000 0.83297500 0.37627400 1.0
C C11 1 0.50000000 0.66702500 0.12372600 1.0
C C12 1 0.00000000 0.83297500 0.62372600 1.0
C C13 1 0.50000000 0.66702500 0.87627400 1.0
C C14 1 0.50000000 0.33297500 0.87627400 1.0
C C15 1 0.00000000 0.16702500 0.62372600 1.0
|
[
[
3.120824190584082,
2.0418805506075426,
4.992634493510357
],
[
2.3784764663916382,
3.316887939062309,
2.235240533599397
],
[
0.5499099765798421,
0.766873162152776,
2.04259863298342
],
[
1.271755473873139,
4.083761101215085,
4.72383863136387
],
[
1.7622269329388403,
3.22923817454693,
-0.053771320421609384
],
[
1.1661595100326396,
0.8545229266681554,
4.3316104870044265
],
[
1.0375918508526614,
2.2187033225290547,
3.854055729084139
],
[
1.8907945921188194,
1.8650577786860303,
0.42378343749867897
]
] |
[
[
3.3132619381966832,
0,
-0.8919989295621055
],
[
-0.38487549522520265,
4.083761101215085,
-1.429590653855077
],
[
0,
0,
6.59942875
]
] |
[
21,
21,
21,
27,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.449123
| 0
| 0
| 71
| 71
|
[
"Sc",
"Co",
"C"
] |
mp-11522
|
mp-11522
|
Ni3Sn
|
# generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72432300
_cell_length_b 3.72432300
_cell_length_c 3.72432300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sn
_chemical_formula_sum 'Ni3 Sn1'
_cell_volume 51.65852685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.50000000 0.50000000 1
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72432300
_cell_length_b 3.72432300
_cell_length_c 3.72432300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sn
_chemical_formula_sum 'Ni3 Sn1'
_cell_volume 51.65852685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.140245060235217e-16,
1.8621615,
1.8621615000000002
],
[
1.8621614999999998,
1.8621615,
2.280490120470434e-16
],
[
1.8621615,
0,
1.8621615000000002
],
[
0,
0,
0
]
] |
[
[
3.724323,
0,
2.280490120470434e-16
],
[
-2.280490120470434e-16,
3.724323,
2.280490120470434e-16
],
[
0,
0,
3.724323
]
] |
[
28,
28,
28,
50
] |
[
1,
1,
1
] | -0.18473
| 0
| 0.000474
| 221
| 221
|
[
"Ni",
"Sn"
] |
mp-20828
|
mp-20828
|
Pt3Pb
|
# generated using pymatgen
data_Pt3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13210500
_cell_length_b 4.13210500
_cell_length_c 4.13210500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt3Pb
_chemical_formula_sum 'Pt3 Pb1'
_cell_volume 70.55276623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.00000000 0.50000000 1
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pt3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13210500
_cell_length_b 4.13210500
_cell_length_c 4.13210500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pt3Pb
_chemical_formula_sum 'Pt3 Pb1'
_cell_volume 70.55276623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.0660525,
0,
2.0660525
],
[
-1.2650922904976936e-16,
2.0660525,
2.0660525
],
[
2.0660525,
2.0660525,
2.530184580995387e-16
],
[
0,
0,
0
]
] |
[
[
4.132105,
0,
2.530184580995387e-16
],
[
-2.530184580995387e-16,
4.132105,
2.530184580995387e-16
],
[
0,
0,
4.132105
]
] |
[
78,
78,
78,
82
] |
[
1,
1,
1
] | -0.081496
| 0
| 0.033632
| 221
| 221
|
[
"Pt",
"Pb"
] |
mp-559143
|
mp-559143
|
Pb3SO6
|
# generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89176100
_cell_length_b 7.43618634
_cell_length_c 8.32526928
_cell_angle_alpha 103.75733095
_cell_angle_beta 91.05770940
_cell_angle_gamma 91.58282273
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3SO6
_chemical_formula_sum 'Pb6 S2 O12'
_cell_volume 354.03173757
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.74269000 0.60881500 0.41351300 1
Pb Pb1 1 0.25217900 0.92330000 0.62166400 1
Pb Pb2 1 0.23293200 0.76502400 0.15751900 1
Pb Pb3 1 0.76706800 0.23497600 0.84248100 1
Pb Pb4 1 0.25731000 0.39118500 0.58648700 1
Pb Pb5 1 0.74782100 0.07670000 0.37833600 1
S S6 1 0.26489200 0.30114400 0.14411100 1
S S7 1 0.73510800 0.69885600 0.85588900 1
O O8 1 0.08018900 0.44185500 0.17261900 1
O O9 1 0.51196600 0.59522500 0.84178400 1
O O10 1 0.99336100 0.82669800 0.37883400 1
O O11 1 0.91981100 0.55814500 0.82738100 1
O O12 1 0.25147600 0.19383900 0.27721400 1
O O13 1 0.48803400 0.40477500 0.15821600 1
O O14 1 0.49368200 0.81960000 0.38024100 1
O O15 1 0.23387400 0.17213700 0.97994900 1
O O16 1 0.00663900 0.17330200 0.62116600 1
O O17 1 0.76612600 0.82786300 0.02005100 1
O O18 1 0.74852400 0.80616100 0.72278600 1
O O19 1 0.50631800 0.18040000 0.61975900 1
|
# generated using pymatgen
data_Pb3SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89176100
_cell_length_b 7.43618634
_cell_length_c 8.32526928
_cell_angle_alpha 103.75733095
_cell_angle_beta 91.05770940
_cell_angle_gamma 91.58282273
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb3SO6
_chemical_formula_sum 'Pb6 S2 O12'
_cell_volume 354.03173749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.74269000 0.60881500 0.41351300 1.0
Pb Pb1 1 0.25217900 0.92330000 0.62166400 1.0
Pb Pb2 1 0.23293200 0.76502400 0.15751900 1.0
Pb Pb3 1 0.76706800 0.23497600 0.84248100 1.0
Pb Pb4 1 0.25731000 0.39118500 0.58648700 1.0
Pb Pb5 1 0.74782100 0.07670000 0.37833600 1.0
S S6 1 0.26489200 0.30114400 0.14411100 1.0
S S7 1 0.73510800 0.69885600 0.85588900 1.0
O O8 1 0.08018900 0.44185500 0.17261900 1.0
O O9 1 0.51196600 0.59522500 0.84178400 1.0
O O10 1 0.99336100 0.82669800 0.37883400 1.0
O O11 1 0.91981100 0.55814500 0.82738100 1.0
O O12 1 0.25147600 0.19383900 0.27721400 1.0
O O13 1 0.48803400 0.40477500 0.15821600 1.0
O O14 1 0.49368200 0.81960000 0.38024100 1.0
O O15 1 0.23387400 0.17213700 0.97994900 1.0
O O16 1 0.00663900 0.17330200 0.62116600 1.0
O O17 1 0.76612600 0.82786300 0.02005100 1.0
O O18 1 0.74852400 0.80616100 0.72278600 1.0
O O19 1 0.50631800 0.18040000 0.61975900 1.0
|
[
[
4.230055882401501,
4.39499247200213,
2.285204135906993
],
[
1.265700157376192,
6.66523746852421,
3.5153291097035786
],
[
1.19000410211172,
5.522654206780316,
-0.06681432221494406
],
[
4.462666701954217,
1.6962751428614153,
6.514924098988144
],
[
1.4226149216644368,
2.8239368776396003,
4.162905640866206
],
[
4.386970646689745,
0.5536918811175208,
2.9327806670696206
],
[
1.488716170213753,
2.1739372600685094,
0.6384102817750643
],
[
4.1639546338521845,
5.044992089573221,
5.809699494998135
],
[
0.36717430063554934,
3.1897200277859468,
0.6470016856254219
],
[
2.87415243392294,
4.2968872221405,
5.8998013545936105
],
[
5.654822899013686,
5.9678744554901195,
1.5839249967904538
],
[
5.285496503430388,
4.029209321855784,
5.8011080911477775
],
[
1.4352336229885565,
1.3993100462052035,
1.9377459494846212
],
[
2.778518370142998,
2.9220421275012316,
0.5483084221795879
],
[
2.713025218344685,
5.916634494966362,
1.6625352199336731
],
[
1.336711465310604,
1.2426448414592788,
7.8284962616521
],
[
-0.0021520949477479017,
1.2510548941516113,
4.864184779982745
],
[
4.315959338755333,
5.976284508182452,
-1.380386484878902
],
[
4.217437181077381,
5.819619303436528,
4.510363827288578
],
[
2.9396455857212533,
1.3022948546753683,
4.785574556839525
]
] |
[
[
5.8907571004601085,
0,
-0.10875874447523483
],
[
-0.23808629639417062,
7.218929349641731,
-1.7684007587515667
],
[
0,
0,
8.32526928
]
] |
[
82,
82,
82,
82,
82,
82,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.808885
| 2.9556
| 0.00441
| 2
| 2
|
[
"O",
"Pb",
"S"
] |
mp-1189977
|
mp-1189977
|
DyB2Ru
|
# generated using pymatgen
data_DyB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91799100
_cell_length_b 5.33574400
_cell_length_c 6.36608100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyB2Ru
_chemical_formula_sum 'Dy4 B8 Ru4'
_cell_volume 201.02100745
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.01024100 0.25000000 0.33734400 1
Dy Dy1 1 0.51024100 0.25000000 0.16265600 1
Dy Dy2 1 0.98975900 0.75000000 0.66265600 1
Dy Dy3 1 0.48975900 0.75000000 0.83734400 1
B B4 1 0.36952500 0.08436900 0.53861000 1
B B5 1 0.86952500 0.41563100 0.96139000 1
B B6 1 0.63047500 0.58436900 0.46139000 1
B B7 1 0.13047500 0.91563100 0.03861000 1
B B8 1 0.63047500 0.91563100 0.46139000 1
B B9 1 0.13047500 0.58436900 0.03861000 1
B B10 1 0.36952500 0.41563100 0.53861000 1
B B11 1 0.86952500 0.08436900 0.96139000 1
Ru Ru12 1 0.18182900 0.25000000 0.81822200 1
Ru Ru13 1 0.68182900 0.25000000 0.68177800 1
Ru Ru14 1 0.81817100 0.75000000 0.18177800 1
Ru Ru15 1 0.31817100 0.75000000 0.31822200 1
|
# generated using pymatgen
data_DyB2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33574400
_cell_length_b 5.91799100
_cell_length_c 6.36608100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyB2Ru
_chemical_formula_sum 'Dy4 B8 Ru4'
_cell_volume 201.02100745
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.01024100 0.33734400 1.0
Dy Dy1 1 0.25000000 0.51024100 0.16265600 1.0
Dy Dy2 1 0.75000000 0.98975900 0.66265600 1.0
Dy Dy3 1 0.75000000 0.48975900 0.83734400 1.0
B B4 1 0.08436900 0.36952500 0.53861000 1.0
B B5 1 0.41563100 0.86952500 0.96139000 1.0
B B6 1 0.58436900 0.63047500 0.46139000 1.0
B B7 1 0.91563100 0.13047500 0.03861000 1.0
B B8 1 0.91563100 0.63047500 0.46139000 1.0
B B9 1 0.58436900 0.13047500 0.03861000 1.0
B B10 1 0.41563100 0.36952500 0.53861000 1.0
B B11 1 0.08436900 0.86952500 0.96139000 1.0
Ru Ru12 1 0.25000000 0.18182900 0.81822200 1.0
Ru Ru13 1 0.25000000 0.68182900 0.68177800 1.0
Ru Ru14 1 0.75000000 0.81817100 0.18177800 1.0
Ru Ru15 1 0.75000000 0.31817100 0.31822200 1.0
|
[
[
4.0018080000000005,
5.857384854169,
4.218521771136001
],
[
4.0018080000000005,
2.8983893541690002,
5.330599728864001
],
[
1.3339359999999993,
0.06060614583099967,
2.147559228864
],
[
1.3339359999999991,
3.0196016458310004,
1.0354812711360004
],
[
4.8855726144639995,
3.7311453757249997,
2.9372461125900005
],
[
3.118043385536,
0.772149875725,
0.24579438741000045
],
[
2.217700614464,
2.186845624275,
3.42883488741
],
[
0.4501713855360004,
5.145841124275,
6.12028661259
],
[
0.4501713855360006,
2.1868456242750005,
3.4288348874100008
],
[
2.2177006144639995,
5.145841124275,
6.12028661259
],
[
3.1180433855359997,
3.7311453757249997,
2.9372461125900005
],
[
4.8855726144639995,
0.772149875725,
0.24579438741000056
],
[
4.0018080000000005,
4.841928614461,
1.1572134720180012
],
[
4.0018080000000005,
1.8829331144610004,
2.025827027982
],
[
1.3339359999999993,
1.0760623855390001,
5.208867527982
],
[
1.3339359999999991,
4.035057885539,
4.340253972018001
]
] |
[
[
5.335744,
0,
3.2672009053348473e-16
],
[
-3.6237243677664217e-16,
5.917991,
3.6237243677664217e-16
],
[
0,
0,
6.366081
]
] |
[
66,
66,
66,
66,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.606269
| 0
| 0
| 62
| 62
|
[
"B",
"Dy",
"Ru"
] |
mp-1219415
|
mp-1219415
|
Sm4FeSn8
|
# generated using pymatgen
data_Sm4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46855700
_cell_length_b 4.52823400
_cell_length_c 16.66107600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4FeSn8
_chemical_formula_sum 'Sm4 Fe1 Sn8'
_cell_volume 337.13140367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09758400 1
Sm Sm1 1 0.00000000 0.50000000 0.60202300 1
Sm Sm2 1 0.50000000 0.50000000 0.39649400 1
Sm Sm3 1 0.50000000 0.00000000 0.89956400 1
Fe Fe4 1 0.00000000 0.00000000 0.30486400 1
Sn Sn5 1 0.00000000 0.00000000 0.45247700 1
Sn Sn6 1 0.00000000 0.50000000 0.93744000 1
Sn Sn7 1 0.50000000 0.50000000 0.06231800 1
Sn Sn8 1 0.50000000 0.00000000 0.57076400 1
Sn Sn9 1 0.00000000 0.50000000 0.23940100 1
Sn Sn10 1 0.00000000 0.00000000 0.74900300 1
Sn Sn11 1 0.50000000 0.00000000 0.23941300 1
Sn Sn12 1 0.50000000 0.50000000 0.75165700 1
|
# generated using pymatgen
data_Sm4FeSn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46855700
_cell_length_b 4.52823400
_cell_length_c 16.66107600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4FeSn8
_chemical_formula_sum 'Sm4 Fe1 Sn8'
_cell_volume 337.13140367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09758400 1.0
Sm Sm1 1 0.00000000 0.50000000 0.60202300 1.0
Sm Sm2 1 0.50000000 0.50000000 0.39649400 1.0
Sm Sm3 1 0.50000000 0.00000000 0.89956400 1.0
Fe Fe4 1 0.00000000 0.00000000 0.30486400 1.0
Sn Sn5 1 0.00000000 0.00000000 0.45247700 1.0
Sn Sn6 1 0.00000000 0.50000000 0.93744000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.06231800 1.0
Sn Sn8 1 0.50000000 0.00000000 0.57076400 1.0
Sn Sn9 1 0.00000000 0.50000000 0.23940100 1.0
Sn Sn10 1 0.00000000 0.00000000 0.74900300 1.0
Sn Sn11 1 0.50000000 0.00000000 0.23941300 1.0
Sn Sn12 1 0.50000000 0.50000000 0.75165700 1.0
|
[
[
0,
0,
1.6258544403840003
],
[
-1.386371818472554e-16,
2.264117,
10.030350956748
],
[
2.2342785,
2.264117,
6.606016667544001
],
[
2.2342785,
0,
14.987704170864001
],
[
0,
0,
5.0793622736640005
],
[
0,
0,
7.538753685252001
],
[
-1.386371818472554e-16,
2.264117,
15.618759085440002
],
[
2.2342785,
2.264117,
1.0382849341680003
],
[
2.2342785,
0,
9.509542382064001
],
[
-1.386371818472554e-16,
2.264117,
3.9886782554760005
],
[
0,
0,
12.479195907228
],
[
2.2342785,
0,
3.9888781883880005
],
[
2.2342785,
2.264117,
12.523414402932001
]
] |
[
[
4.468557,
0,
2.736202013428749e-16
],
[
-2.772743636945108e-16,
4.528234,
2.772743636945108e-16
],
[
0,
0,
16.661076
]
] |
[
62,
62,
62,
62,
26,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.536165
| 0
| 0.026957
| 25
| 25
|
[
"Fe",
"Sm",
"Sn"
] |
mp-5513
|
mp-5513
|
Tl3VS4
|
# generated using pymatgen
data_Tl3VS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64646611
_cell_length_b 6.64646611
_cell_length_c 6.64646611
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3VS4
_chemical_formula_sum 'Tl3 V1 S4'
_cell_volume 226.02188571
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.50000000 0.50000000 1
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.32615300 0.32615300 0.32615300 1
S S5 1 0.00000000 0.00000000 0.67384700 1
S S6 1 0.67384700 0.00000000 0.00000000 1
S S7 1 0.00000000 0.67384700 0.00000000 1
|
# generated using pymatgen
data_Tl3VS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67467800
_cell_length_b 7.67467800
_cell_length_c 7.67467800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3VS4
_chemical_formula_sum 'Tl6 V2 S8'
_cell_volume 452.04377071
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl1 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl2 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl5 1 0.50000000 0.00000000 0.50000000 1.0
V V6 1 0.00000000 0.00000000 0.00000000 1.0
V V7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.16307650 0.16307650 0.16307650 1.0
S S9 1 0.33692350 0.66307650 0.33692350 1.0
S S10 1 0.33692350 0.33692350 0.66307650 1.0
S S11 1 0.66307650 0.33692350 0.33692350 1.0
S S12 1 0.66307650 0.66307650 0.66307650 1.0
S S13 1 0.83692350 0.16307650 0.83692350 1.0
S S14 1 0.83692350 0.83692350 0.16307650 1.0
S S15 1 0.16307650 0.83692350 0.83692350 1.0
|
[
[
-9.844154189424373e-16,
5.426816853916622,
-7.379059707712799e-16
],
[
1.5665870860730675,
2.713408426958311,
4.430977406421097
],
[
-1.5665870860730682,
2.7134084269583116,
2.2154887035789033
],
[
0,
0,
0
],
[
1.0893858606101778,
5.426816853916623,
2.9380769902208437
],
[
1.0218941557679773,
1.7699725973554685,
0.7225882868980906
],
[
3.133174172146136,
5.426816853916623,
0.04772384166736359
],
[
-2.1112800163781573,
3.6568442565611545,
5.153565694055896
]
] |
[
[
6.266348344292273,
0,
-2.2154887043156126
],
[
-3.133174172146137,
5.426816853916623,
-2.2154887028421943
],
[
0,
0,
6.64646611
]
] |
[
81,
81,
81,
23,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.859469
| 2.0454
| 0
| 217
| 217
|
[
"Tl",
"V",
"S"
] |
mp-1101848
|
mp-1101848
|
Nd2Al
|
# generated using pymatgen
data_Nd2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25233500
_cell_length_b 6.72685000
_cell_length_c 9.84595500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Al
_chemical_formula_sum 'Nd8 Al4'
_cell_volume 347.87402989
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.81028700 0.92531900 1
Nd Nd1 1 0.25000000 0.31028700 0.57468100 1
Nd Nd2 1 0.75000000 0.18971300 0.07468100 1
Nd Nd3 1 0.75000000 0.68971300 0.42531900 1
Nd Nd4 1 0.25000000 0.97037500 0.29666200 1
Nd Nd5 1 0.25000000 0.47037500 0.20333800 1
Nd Nd6 1 0.75000000 0.02962500 0.70333800 1
Nd Nd7 1 0.75000000 0.52962500 0.79666200 1
Al Al8 1 0.25000000 0.29289600 0.89596200 1
Al Al9 1 0.25000000 0.79289600 0.60403800 1
Al Al10 1 0.75000000 0.70710400 0.10403800 1
Al Al11 1 0.75000000 0.20710400 0.39596200 1
|
# generated using pymatgen
data_Nd2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25233500
_cell_length_b 6.72685000
_cell_length_c 9.84595500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Al
_chemical_formula_sum 'Nd8 Al4'
_cell_volume 347.87402989
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.31028700 0.42531900 1.0
Nd Nd1 1 0.25000000 0.81028700 0.07468100 1.0
Nd Nd2 1 0.75000000 0.68971300 0.57468100 1.0
Nd Nd3 1 0.75000000 0.18971300 0.92531900 1.0
Nd Nd4 1 0.25000000 0.47037500 0.79666200 1.0
Nd Nd5 1 0.25000000 0.97037500 0.70333800 1.0
Nd Nd6 1 0.75000000 0.52962500 0.20333800 1.0
Nd Nd7 1 0.75000000 0.02962500 0.29666200 1.0
Al Al8 1 0.25000000 0.79289600 0.39596200 1.0
Al Al9 1 0.25000000 0.29289600 0.10403800 1.0
Al Al10 1 0.75000000 0.20710400 0.60403800 1.0
Al Al11 1 0.75000000 0.70710400 0.89596200 1.0
|
[
[
1.3130837499999997,
5.45067910595,
9.110649234645
],
[
1.3130837499999999,
2.0872541059499996,
5.658283265355
],
[
3.9392512500000003,
1.2761708940499998,
0.7353057653550003
],
[
3.93925125,
4.63959589405,
4.187671734645001
],
[
1.3130837499999997,
6.52756706875,
2.92092070221
],
[
1.3130837499999999,
3.16414206875,
2.0020567977900003
],
[
3.9392512500000003,
0.19928293125,
6.925034297790001
],
[
3.9392512500000003,
3.56270793125,
7.84389820221
],
[
1.3130837499999999,
1.9702674575999999,
8.82160153371
],
[
1.3130837499999999,
5.3336924576,
5.94733096629
],
[
3.93925125,
4.7565825423999994,
1.0243534662900007
],
[
3.9392512500000003,
1.3931575424,
3.89862403371
]
] |
[
[
5.252335,
0,
3.216127622899807e-16
],
[
-4.1190076604221863e-16,
6.72685,
4.1190076604221863e-16
],
[
0,
0,
9.845955
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.242602
| 0
| 0.019136
| 62
| 62
|
[
"Al",
"Nd"
] |
mp-13206
|
mp-13206
|
PrZnPO
|
# generated using pymatgen
data_PrZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.72355284
_cell_length_b 10.72355284
_cell_length_c 10.72355216
_cell_angle_alpha 21.63215395
_cell_angle_beta 21.63215395
_cell_angle_gamma 21.63215353
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZnPO
_chemical_formula_sum 'Pr2 Zn2 P2 O2'
_cell_volume 146.85642540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61836200 0.61836200 0.61836200 1
Pr Pr1 1 0.38163800 0.38163800 0.38163800 1
Zn Zn2 1 0.19604000 0.19604000 0.19604000 1
Zn Zn3 1 0.80396000 0.80396000 0.80396000 1
P P4 1 0.11470400 0.11470400 0.11470400 1
P P5 1 0.88529600 0.88529600 0.88529600 1
O O6 1 0.69500700 0.69500700 0.69500700 1
O O7 1 0.30499300 0.30499300 0.30499300 1
|
# generated using pymatgen
data_PrZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02469798
_cell_length_b 4.02469798
_cell_length_c 31.40631536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZnPO
_chemical_formula_sum 'Pr6 Zn6 P6 O6'
_cell_volume 440.56927820
_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
Pr Pr0 1 0.33333333 0.66666667 0.28502867 1.0
Pr Pr1 1 0.33333333 0.66666667 0.04830467 1.0
Pr Pr2 1 0.00000000 0.00000000 0.61836200 1.0
Pr Pr3 1 0.00000000 0.00000000 0.38163800 1.0
Pr Pr4 1 0.66666667 0.33333333 0.95169533 1.0
Pr Pr5 1 0.66666667 0.33333333 0.71497133 1.0
Zn Zn6 1 0.00000000 0.00000000 0.19604000 1.0
Zn Zn7 1 0.66666667 0.33333333 0.13729333 1.0
Zn Zn8 1 0.66666667 0.33333333 0.52937333 1.0
Zn Zn9 1 0.33333333 0.66666667 0.47062667 1.0
Zn Zn10 1 0.33333333 0.66666667 0.86270667 1.0
Zn Zn11 1 0.00000000 0.00000000 0.80396000 1.0
P P12 1 0.00000000 0.00000000 0.11470400 1.0
P P13 1 0.66666667 0.33333333 0.21862933 1.0
P P14 1 0.66666667 0.33333333 0.44803733 1.0
P P15 1 0.33333333 0.66666667 0.55196267 1.0
P P16 1 0.33333333 0.66666667 0.78137067 1.0
P P17 1 0.00000000 0.00000000 0.88529600 1.0
O O18 1 0.66666667 0.33333333 0.02834033 1.0
O O19 1 0.00000000 0.00000000 0.30499300 1.0
O O20 1 0.33333333 0.66666667 0.36167367 1.0
O O21 1 0.66666667 0.33333333 0.63832633 1.0
O O22 1 0.00000000 0.00000000 0.69500700 1.0
O O23 1 0.33333333 0.66666667 0.97165967 1.0
|
[
[
3.622148172405203,
2.1421433403687264,
2.4880432549993534
],
[
2.235501832616456,
1.3220788148877844,
9.746032542101752
],
[
1.1483337069844461,
0.6791261113164865,
4.712939717478101
],
[
4.709316298037214,
2.7850960439400256,
7.5211360796230045
],
[
0.6718958861760044,
0.3973601380965428,
7.206712282388126
],
[
5.185754118845654,
3.0668620171599676,
5.02736351471298
],
[
4.071107757040089,
2.4076586474583626,
10.861649533255365
],
[
1.7865422479815711,
1.0565635077981492,
1.3724262638457363
]
] |
[
[
3.9531978423597423,
0,
0.7552618185505525
],
[
1.904452162661917,
3.464222155256511,
0.7552618185505525
],
[
0,
0,
10.72355216
]
] |
[
59,
59,
30,
30,
15,
15,
8,
8
] |
[
1,
1,
1
] | -1.975921
| 1.1743
| 0
| 166
| 166
|
[
"O",
"P",
"Pr",
"Zn"
] |
mp-1227043
|
mp-1227043
|
CaSm2S3
|
# generated using pymatgen
data_CaSm2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02452535
_cell_length_b 4.02452535
_cell_length_c 9.85331900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998926
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSm2S3
_chemical_formula_sum 'Ca1 Sm2 S3'
_cell_volume 138.21098301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.33333300 0.66666700 0.65604000 1
Sm Sm2 1 0.66666700 0.33333300 0.34396000 1
S S3 1 0.33333300 0.66666700 0.16511600 1
S S4 1 0.66666700 0.33333300 0.83488400 1
S S5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CaSm2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02452535
_cell_length_b 4.02452535
_cell_length_c 9.85331900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSm2S3
_chemical_formula_sum 'Ca1 Sm2 S3'
_cell_volume 138.21096828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.33333333 0.66666667 0.65604000 1.0
Sm Sm2 1 0.66666667 0.33333333 0.34396000 1.0
S S3 1 0.33333333 0.66666667 0.16511600 1.0
S S4 1 0.66666667 0.33333333 0.83488400 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0122630016607395,
1.161780334225591,
3.3891476032400014
],
[
-9.076444529845991e-19,
2.3235606684511825,
6.46417139676
],
[
2.0122630016607395,
1.161780334225591,
8.226378379996001
],
[
-9.076444529845991e-19,
2.3235606684511825,
1.626940620004
],
[
0,
0,
4.9266595
]
] |
[
[
4.024526003321478,
0,
1.1400554308206799e-15
],
[
-2.012263001660739,
3.4853410026767735,
2.4643110439824407e-16
],
[
0,
0,
9.853319
]
] |
[
20,
62,
62,
16,
16,
16
] |
[
1,
1,
1
] | -2.311926
| 0
| 0.004266
| 164
| 164
|
[
"Ca",
"S",
"Sm"
] |
mp-22692
|
mp-22692
|
Pb
|
# generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46792772
_cell_length_b 3.46792772
_cell_length_c 3.46792772
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
_chemical_formula_sum Pb1
_cell_volume 32.10614916
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00441801
_cell_length_b 4.00441801
_cell_length_c 4.00441801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
_chemical_formula_sum Pb2
_cell_volume 64.21229858
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
3.2695936106032857,
0,
-1.1559759071791906
],
[
-1.6347968053016435,
2.831551126206021,
-1.155975906410405
],
[
0,
0,
3.46792772
]
] |
[
82
] |
[
1,
1,
1
] | 0.047538
| 0
| 0.047538
| 229
| 229
|
[
"Pb"
] |
mp-684799
|
mp-684799
|
K5As4
|
# generated using pymatgen
data_K5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47490000
_cell_length_b 6.54553084
_cell_length_c 8.38680187
_cell_angle_alpha 68.19460314
_cell_angle_beta 86.77037162
_cell_angle_gamma 85.06254716
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5As4
_chemical_formula_sum 'K5 As4'
_cell_volume 328.67595936
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72279700 0.20467300 0.98804000 1
K K1 1 0.85470000 0.51201700 0.27936800 1
K K2 1 0.50000000 0.00000000 0.50000000 1
K K3 1 0.14530000 0.48798300 0.72063200 1
K K4 1 0.27720300 0.79532700 0.01196000 1
As As5 1 0.97999600 0.04774500 0.62948500 1
As As6 1 0.22589200 0.22408400 0.14617300 1
As As7 1 0.77410800 0.77591600 0.85382700 1
As As8 1 0.02000400 0.95225500 0.37051500 1
|
# generated using pymatgen
data_K5As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47490000
_cell_length_b 6.54553084
_cell_length_c 8.38680187
_cell_angle_alpha 68.19460314
_cell_angle_beta 86.77037162
_cell_angle_gamma 85.06254716
_symmetry_Int_Tables_number 1
_chemical_formula_structural K5As4
_chemical_formula_sum 'K5 As4'
_cell_volume 328.67595942
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72279700 0.20467300 0.98804000 1.0
K K1 1 0.85470000 0.51201700 0.27936800 1.0
K K2 1 0.50000000 0.00000000 0.50000000 1.0
K K3 1 0.14530000 0.48798300 0.72063200 1.0
K K4 1 0.27720300 0.79532700 0.01196000 1.0
As As5 1 0.97999600 0.04774500 0.62948500 1.0
As As6 1 0.22589200 0.22408400 0.14617300 1.0
As As7 1 0.77410800 0.77591600 0.85382700 1.0
As As8 1 0.02000400 0.95225500 0.37051500 1.0
|
[
[
4.760013376914239,
1.2407644907826032,
9.047795013670292
],
[
5.743970643273786,
3.103939026041717,
3.89968676724006
],
[
3.2323081675474983,
0,
4.3757917585239285
],
[
1.1477078043449986,
2.9582406008880855,
7.28326881106767
],
[
2.131665070704545,
4.821415136147198,
2.1351605646374385
],
[
6.3556882304902045,
0.2894387662877634,
5.752936389182113
],
[
1.5560028995900594,
1.3584374595209376,
1.8531568225338018
],
[
5.335675548028725,
4.703742167408865,
9.329798755773927
],
[
0.5359902171285799,
5.772740860642038,
5.430019189125615
]
] |
[
[
6.464616335094997,
0,
0.3647816470478571
],
[
0.4270621125237878,
6.062179626929802,
2.4313720612598733
],
[
0,
0,
8.38680187
]
] |
[
19,
19,
19,
19,
19,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.383302
| 0
| 0.053848
| 2
| 2
|
[
"As",
"K"
] |
mp-1276755
|
mp-1276755
|
Sr2FeOsO6
|
# generated using pymatgen
data_Sr2FeOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63300566
_cell_length_b 5.63296677
_cell_length_c 9.75299868
_cell_angle_alpha 73.21427317
_cell_angle_beta 89.99992941
_cell_angle_gamma 120.00033635
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeOsO6
_chemical_formula_sum 'Sr4 Fe2 Os2 O12'
_cell_volume 252.66548047
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62380400 0.24761000 0.12853500 1
Sr Sr1 1 0.12631600 0.25263100 0.62102100 1
Sr Sr2 1 0.87619600 0.75239100 0.37146400 1
Sr Sr3 1 0.37368400 0.74736800 0.87897800 1
Fe Fe4 1 0.00129200 0.00258500 0.99611200 1
Fe Fe5 1 0.49870500 0.99740900 0.50389900 1
Os Os6 1 0.75000000 0.49999900 0.75000200 1
Os Os7 1 0.25000000 0.50000100 0.24999900 1
O O8 1 0.12685600 0.25371100 0.12467900 1
O O9 1 0.62690900 0.25381700 0.62666000 1
O O10 1 0.37314400 0.25149200 0.37529300 1
O O11 1 0.87309900 0.25353200 0.87330600 1
O O12 1 0.62164700 0.74850500 0.12470500 1
O O13 1 0.11956300 0.74646700 0.62669100 1
O O14 1 0.37314800 0.74629600 0.37532100 1
O O15 1 0.87309500 0.74619100 0.87333800 1
O O16 1 0.12685900 0.74850500 0.12470600 1
O O17 1 0.62690400 0.74646700 0.62669200 1
O O18 1 0.87834800 0.25149200 0.37529300 1
O O19 1 0.38043100 0.25353200 0.87330600 1
|
# generated using pymatgen
data_Sr2FeOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63298162
_cell_length_b 5.63298162
_cell_length_c 27.58421508
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeOsO6
_chemical_formula_sum 'Sr12 Fe6 Os6 O36'
_cell_volume 757.99777402
_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
Sr Sr0 1 0.33333333 0.66666667 0.79284750 1.0
Sr Sr1 1 0.66666667 0.33333333 0.95700950 1.0
Sr Sr2 1 0.00000000 0.00000000 0.87381917 1.0
Sr Sr3 1 0.33333333 0.66666667 0.04299050 1.0
Sr Sr4 1 0.00000000 0.00000000 0.12618083 1.0
Sr Sr5 1 0.33333333 0.66666667 0.29034283 1.0
Sr Sr6 1 0.66666667 0.33333333 0.20715250 1.0
Sr Sr7 1 0.00000000 0.00000000 0.37632383 1.0
Sr Sr8 1 0.66666667 0.33333333 0.45951417 1.0
Sr Sr9 1 0.00000000 0.00000000 0.62367617 1.0
Sr Sr10 1 0.33333333 0.66666667 0.54048583 1.0
Sr Sr11 1 0.66666667 0.33333333 0.70965717 1.0
Fe Fe12 1 0.66666667 0.33333333 0.08203983 1.0
Fe Fe13 1 0.33333333 0.66666667 0.91796017 1.0
Fe Fe14 1 0.33333333 0.66666667 0.41537317 1.0
Fe Fe15 1 0.00000000 0.00000000 0.25129350 1.0
Fe Fe16 1 0.00000000 0.00000000 0.74870650 1.0
Fe Fe17 1 0.66666667 0.33333333 0.58462683 1.0
Os Os18 1 0.00000000 0.00000000 0.00000000 1.0
Os Os19 1 0.66666667 0.33333333 0.83333333 1.0
Os Os20 1 0.66666667 0.33333333 0.33333333 1.0
Os Os21 1 0.33333333 0.66666667 0.16666667 1.0
Os Os22 1 0.33333333 0.66666667 0.66666667 1.0
Os Os23 1 1.00000000 1.00000000 0.50000000 1.0
O O24 1 0.33683733 0.16841867 0.79156217 1.0
O O25 1 0.67159733 0.83579867 0.95888917 1.0
O O26 1 0.50175200 0.00350400 0.87510450 1.0
O O27 1 0.83579867 0.67159733 0.04111083 1.0
O O28 1 0.83158133 0.16841867 0.79156217 1.0
O O29 1 0.16420133 0.83579867 0.95888917 1.0
O O30 1 0.99649600 0.49824800 0.87510450 1.0
O O31 1 0.32840267 0.16420133 0.04111083 1.0
O O32 1 0.83158133 0.66316267 0.79156217 1.0
O O33 1 0.16420133 0.32840267 0.95888917 1.0
O O34 1 0.50175200 0.49824800 0.87510450 1.0
O O35 1 0.83579867 0.16420133 0.04111083 1.0
O O36 1 0.00350400 0.50175200 0.12489550 1.0
O O37 1 0.33826400 0.16913200 0.29222250 1.0
O O38 1 0.16841867 0.33683733 0.20843783 1.0
O O39 1 0.50246533 0.00493067 0.37444417 1.0
O O40 1 0.49824800 0.50175200 0.12489550 1.0
O O41 1 0.83086800 0.16913200 0.29222250 1.0
O O42 1 0.66316267 0.83158133 0.20843783 1.0
O O43 1 0.99506933 0.49753467 0.37444417 1.0
O O44 1 0.49824800 0.99649600 0.12489550 1.0
O O45 1 0.83086800 0.66173600 0.29222250 1.0
O O46 1 0.16841867 0.83158133 0.20843783 1.0
O O47 1 0.50246533 0.49753467 0.37444417 1.0
O O48 1 0.67017067 0.83508533 0.45822883 1.0
O O49 1 0.00493067 0.50246533 0.62555583 1.0
O O50 1 0.83508533 0.67017067 0.54177117 1.0
O O51 1 0.16913200 0.33826400 0.70777750 1.0
O O52 1 0.16491467 0.83508533 0.45822883 1.0
O O53 1 0.49753467 0.50246533 0.62555583 1.0
O O54 1 0.32982933 0.16491467 0.54177117 1.0
O O55 1 0.66173600 0.83086800 0.70777750 1.0
O O56 1 0.16491467 0.32982933 0.45822883 1.0
O O57 1 0.49753467 0.99506933 0.62555583 1.0
O O58 1 0.83508533 0.16491467 0.54177117 1.0
O O59 1 0.16913200 0.83086800 0.70777750 1.0
|
[
[
-0.4994745342158594,
2.996618755672483,
8.096416488115098
],
[
0.9910158794051438,
0.6067878444945534,
3.2851517578527916
],
[
1.4797769337780575,
4.209036736784276,
4.906202960959483
],
[
2.9310836988427025,
1.795090914634864,
-0.0353554113453295
],
[
0.010196457824522715,
0.006211270893649932,
0.03369651000672748
],
[
3.9118604671238963,
2.3956578807015156,
3.2159974412779877
],
[
0.490142130000815,
3.60282054057769,
1.6248300827726372
],
[
1.9610480729304272,
1.2009465852153975,
6.5013615624277445
],
[
3.663280998647877,
0.6093818787424821,
7.3194517551088225
],
[
2.18126010082137,
3.0115200412966936,
2.426932669089953
],
[
-1.227240539205218,
4.219379247406107,
5.683434381681076
],
[
0.2484800228585771,
1.8275115389668417,
0.8230963818341627
],
[
0.9947305788195602,
0.6093962900438596,
8.124079055842534
],
[
-0.4757718784162254,
3.0115008262281893,
3.228043244957001
],
[
0.25877984750033517,
1.792516095455439,
5.6832616235538
],
[
-1.200982705593729,
4.194149862461442,
0.8227827601472727
],
[
2.2075473523458085,
2.98624261868077,
7.319189947932348
],
[
3.673617594789375,
0.5743528088611983,
2.426712971125264
],
[
2.9273925319757508,
1.7924968803869363,
4.878635935896297
],
[
1.4561056547083706,
4.19417388129707,
0.021664044246683764
]
] |
[
[
5.3929868910211916,
0,
-1.6266233312625122
],
[
-2.94179129510306,
4.8037671257930885,
-0.00009554958113492576
],
[
0,
0,
9.752918652339352
]
] |
[
38,
38,
38,
38,
26,
26,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.325926
| 0.1848
| 0.006774
| 166
| 166
|
[
"Fe",
"O",
"Os",
"Sr"
] |
mp-1217863
|
mp-1217863
|
Tb(InCu)6
|
# generated using pymatgen
data_Tb(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05837531
_cell_length_b 7.05837531
_cell_length_c 7.05837531
_cell_angle_alpha 133.65940959
_cell_angle_beta 99.22154076
_cell_angle_gamma 98.59086168
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(InCu)6
_chemical_formula_sum 'Tb1 In6 Cu6'
_cell_volume 233.88023497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.33706600 0.00000000 0.33706600 1
In In2 1 0.66293400 0.00000000 0.66293400 1
In In3 1 0.34255800 0.34255800 0.00000000 1
In In4 1 0.65744200 0.65744200 0.00000000 1
In In5 1 0.81425300 0.31425300 0.50000000 1
In In6 1 0.18574700 0.68574700 0.50000000 1
Cu Cu7 1 0.00000000 0.50000000 0.00000000 1
Cu Cu8 1 0.00000000 0.00000000 0.50000000 1
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.76710800 0.50000000 0.26710800 1
Cu Cu12 1 0.23289200 0.50000000 0.73289200 1
|
# generated using pymatgen
data_Tb(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55445200
_cell_length_b 9.14732600
_cell_length_c 9.20636400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(InCu)6
_chemical_formula_sum 'Tb2 In12 Cu12'
_cell_volume 467.76046996
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.83706600 0.50000000 1.0
In In3 1 0.50000000 0.16293400 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.34255800 1.0
In In5 1 0.00000000 0.00000000 0.65744200 1.0
In In6 1 0.50000000 0.00000000 0.81425300 1.0
In In7 1 0.50000000 0.00000000 0.18574700 1.0
In In8 1 0.00000000 0.33706600 0.00000000 1.0
In In9 1 0.00000000 0.66293400 0.00000000 1.0
In In10 1 0.50000000 0.50000000 0.84255800 1.0
In In11 1 0.50000000 0.50000000 0.15744200 1.0
In In12 1 0.00000000 0.50000000 0.31425300 1.0
In In13 1 0.00000000 0.50000000 0.68574700 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu16 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu17 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu18 1 0.00000000 0.26710800 0.50000000 1.0
Cu Cu19 1 0.00000000 0.73289200 0.50000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu21 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu24 1 0.50000000 0.76710800 0.00000000 1.0
Cu Cu25 1 0.50000000 0.23289200 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.4247039517554994,
4.301718144907221,
6.114862814734712
],
[
4.251361934038839,
2.1871904717985453,
4.183360261305005
],
[
0.8802504031240594,
2.222827557921493,
5.001653016463271
],
[
1.6893886160319942,
4.2660810587842715,
3.1110857470431457
],
[
4.645549713584016,
5.283613307878519,
3.262332800081181
],
[
3.030516172210321,
1.2052953088272458,
7.035890275958536
],
[
6.39124637621631,
3.244454308352882,
2.71266603928651
],
[
3.8380329428971685,
3.2444543083528825,
8.678299193019859
],
[
2.5696390191560536,
6.488908616705765,
4.583551108506416
],
[
2.553213433319142,
2.6009110637367125e-16,
4.62192981126665
],
[
1.9624158379433105,
1.5112149055618387,
2.473152299862681
],
[
5.7136500478510275,
4.977693711143927,
7.825070776177037
]
] |
[
[
5.106426866638284,
0,
2.1854843125333017
],
[
2.5696390191560536,
6.488908616705765,
1.054363453506417
],
[
0,
0,
7.058375309999999
]
] |
[
65,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.128857
| 0
| 0.004748
| 71
| 71
|
[
"Cu",
"In",
"Tb"
] |
mp-510438
|
mp-510438
|
InPt
|
# generated using pymatgen
data_InPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06227403
_cell_length_b 7.06227403
_cell_length_c 7.74104987
_cell_angle_alpha 58.69434183
_cell_angle_beta 58.69434183
_cell_angle_gamma 36.99542420
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPt
_chemical_formula_sum 'In5 Pt5'
_cell_volume 194.35293407
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.14890700 0.14890700 0.15453600 1
In In2 1 0.85109300 0.85109300 0.84546400 1
In In3 1 0.37209100 0.37209100 0.24359400 1
In In4 1 0.62790900 0.62790900 0.75640600 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
Pt Pt6 1 0.25891400 0.25891400 0.73657500 1
Pt Pt7 1 0.74108600 0.74108600 0.26342500 1
Pt Pt8 1 0.10887400 0.10887400 0.55614800 1
Pt Pt9 1 0.89112600 0.89112600 0.44385200 1
|
# generated using pymatgen
data_InPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39482200
_cell_length_b 4.48125000
_cell_length_c 7.74104987
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.22378666
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InPt
_chemical_formula_sum 'In10 Pt10'
_cell_volume 388.70586771
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
In In1 1 0.85109300 0.00000000 0.15453600 1.0
In In2 1 0.14890700 0.00000000 0.84546400 1.0
In In3 1 0.62790900 0.00000000 0.24359400 1.0
In In4 1 0.37209100 0.00000000 0.75640600 1.0
In In5 1 0.50000000 0.00000000 0.50000000 1.0
In In6 1 0.35109300 0.50000000 0.15453600 1.0
In In7 1 0.64890700 0.50000000 0.84546400 1.0
In In8 1 0.12790900 0.50000000 0.24359400 1.0
In In9 1 0.87209100 0.50000000 0.75640600 1.0
Pt Pt10 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt11 1 0.24108600 0.50000000 0.73657500 1.0
Pt Pt12 1 0.75891400 0.50000000 0.26342500 1.0
Pt Pt13 1 0.89112600 0.00000000 0.55614800 1.0
Pt Pt14 1 0.10887400 0.00000000 0.44385200 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt16 1 0.74108600 0.00000000 0.73657500 1.0
Pt Pt17 1 0.25891400 0.00000000 0.26342500 1.0
Pt Pt18 1 0.39112600 0.50000000 0.55614800 1.0
Pt Pt19 1 0.60887400 0.50000000 0.44385200 1.0
|
[
[
2.8322235991603084,
3.131076591780219,
5.8039924779777285
],
[
1.4020248711337682,
3.429468190976872,
2.9455389407004917
],
[
4.262422327186848,
2.832684992583563,
8.662446015254966
],
[
1.6035973003165496,
0.07654856051584284,
2.3224784779034526
],
[
4.060849898004066,
6.185604623044591,
9.285506478052003
],
[
0,
0,
0
],
[
2.148337824870918,
4.669042627203112,
7.917883691952626
],
[
3.516109373449699,
1.593110556357325,
3.6901012640028314
],
[
0.7809238205866149,
1.4158978834157492,
4.865362547364119
],
[
4.883523377734001,
4.846255300144684,
6.742622408591335
]
] |
[
[
4.263672683975686,
0,
1.3793827589236878
],
[
1.4007745143449295,
6.262153183560435,
2.9494037940570434
],
[
0,
0,
7.2791984029747265
]
] |
[
49,
49,
49,
49,
49,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.45351
| 0
| 0.018134
| 12
| 12
|
[
"In",
"Pt"
] |
mp-7302
|
mp-7302
|
CrP4
|
# generated using pymatgen
data_CrP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97423625
_cell_length_b 5.97423625
_cell_length_c 5.72203895
_cell_angle_alpha 81.26808679
_cell_angle_beta 81.26808679
_cell_angle_gamma 128.43398719
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrP4
_chemical_formula_sum 'Cr2 P8'
_cell_volume 149.91684479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06024600 0.93975400 0.75000000 1
Cr Cr1 1 0.93975400 0.06024600 0.25000000 1
P P2 1 0.94566400 0.50826600 0.69093400 1
P P3 1 0.49173400 0.05433600 0.80906600 1
P P4 1 0.63851700 0.81732500 0.67629100 1
P P5 1 0.18267500 0.36148300 0.82370900 1
P P6 1 0.36148300 0.18267500 0.32370900 1
P P7 1 0.81732500 0.63851700 0.17629100 1
P P8 1 0.50826600 0.94566400 0.19093400 1
P P9 1 0.05433600 0.49173400 0.30906600 1
|
# generated using pymatgen
data_CrP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19715600
_cell_length_b 10.75897600
_cell_length_c 5.72203895
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.42741735
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrP4
_chemical_formula_sum 'Cr4 P16'
_cell_volume 299.83368978
_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 0.50000000 0.43975400 0.75000000 1.0
Cr Cr1 1 0.00000000 0.06024600 0.25000000 1.0
Cr Cr2 1 0.00000000 0.93975400 0.75000000 1.0
Cr Cr3 1 0.50000000 0.56024600 0.25000000 1.0
P P4 1 0.77303500 0.28130100 0.69093400 1.0
P P5 1 0.22696500 0.28130100 0.80906600 1.0
P P6 1 0.27207900 0.08940400 0.67629100 1.0
P P7 1 0.72792100 0.08940400 0.82370900 1.0
P P8 1 0.22792100 0.41059600 0.32370900 1.0
P P9 1 0.77207900 0.41059600 0.17629100 1.0
P P10 1 0.27303500 0.21869900 0.19093400 1.0
P P11 1 0.72696500 0.21869900 0.30906600 1.0
P P12 1 0.27303500 0.78130100 0.69093400 1.0
P P13 1 0.72696500 0.78130100 0.80906600 1.0
P P14 1 0.77207900 0.58940400 0.67629100 1.0
P P15 1 0.22792100 0.58940400 0.82370900 1.0
P P16 1 0.72792100 0.91059600 0.32370900 1.0
P P17 1 0.27207900 0.91059600 0.17629100 1.0
P P18 1 0.77303500 0.71869900 0.19093400 1.0
P P19 1 0.22696500 0.71869900 0.30906600 1.0
|
[
[
5.746549827838681,
4.021656751727146,
3.49573600414468
],
[
0.7315104008970421,
1.3405522505757157,
5.607746894389616
],
[
3.621068244319358,
3.7049325147971266,
4.3622869893573055
],
[
1.7092171366015225,
4.338380988657167,
3.438761511038281
],
[
5.041060199950518,
3.6264136883764047,
7.341094439246475
],
[
3.172926168733036,
4.416899815077889,
6.438686627372663
],
[
1.437000028785204,
1.7357953139264573,
1.7623884592878212
],
[
3.3051340600026875,
0.9453091872249741,
2.664796271161633
],
[
4.7688430921342,
1.0238280136456945,
5.664721387496015
],
[
2.8569919844163656,
1.6572764875057364,
4.74119590917699
]
] |
[
[
4.679767785063233,
0,
2.2605760274300315
],
[
1.79829244367249,
5.362209002302863,
0.868670621104264
],
[
0,
0,
5.974236250000001
]
] |
[
24,
24,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.281526
| 0
| 0
| 15
| 15
|
[
"Cr",
"P"
] |
mp-8700
|
mp-8700
|
K2Au3
|
# generated using pymatgen
data_K2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32970528
_cell_length_b 6.32970528
_cell_length_c 6.32970528
_cell_angle_alpha 133.79173980
_cell_angle_beta 127.42829143
_cell_angle_gamma 72.55397996
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K2 Au3'
_cell_volume 142.10985662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69394800 0.69394800 0.00000000 1
K K1 1 0.30605200 0.30605200 0.00000000 1
Au Au2 1 0.00000000 0.50000000 0.50000000 1
Au Au3 1 0.25435900 0.00000000 0.25435900 1
Au Au4 1 0.74564100 0.00000000 0.74564100 1
|
# generated using pymatgen
data_K2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96759600
_cell_length_b 5.60621800
_cell_length_c 10.20558600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K4 Au6'
_cell_volume 284.21971277
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.30605200 1.0
K K1 1 0.50000000 0.50000000 0.19394800 1.0
K K2 1 0.50000000 0.50000000 0.80605200 1.0
K K3 1 0.00000000 0.00000000 0.69394800 1.0
Au Au4 1 0.50000000 0.00000000 0.00000000 1.0
Au Au5 1 0.00000000 0.25435900 0.00000000 1.0
Au Au6 1 0.00000000 0.74564100 0.00000000 1.0
Au Au7 1 0.00000000 0.50000000 0.50000000 1.0
Au Au8 1 0.50000000 0.75435900 0.50000000 1.0
Au Au9 1 0.50000000 0.24564100 0.50000000 1.0
|
[
[
1.0742372626413996,
1.5038324914039372,
2.5180110416605515
],
[
2.435745559367279,
3.4098177752302856,
-0.6203201874724037
],
[
1.2254022785950411,
4.913650266634223,
-3.4573635969632406
],
[
-0.7897667405576034,
3.6638190984634087,
-1.8512124311297589
],
[
-0.26941152426099346,
1.2498311681708143,
-0.6315003369848684
]
] |
[
[
4.569161086827276,
0,
-1.9493016576972262
],
[
-1.059178264818597,
4.913650266634223,
-2.4827127681146273
],
[
0,
0,
6.329705280000001
]
] |
[
19,
19,
79,
79,
79
] |
[
1,
1,
1
] | -0.33837
| 0
| 0
| 71
| 71
|
[
"K",
"Au"
] |
mp-3982
|
mp-3982
|
KCuO2
|
# generated using pymatgen
data_KCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25185679
_cell_length_b 6.25185679
_cell_length_c 5.48625900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.44563148
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuO2
_chemical_formula_sum 'K2 Cu2 O4'
_cell_volume 145.01969985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69674500 0.30325500 0.25000000 1
K K1 1 0.30325500 0.69674500 0.75000000 1
Cu Cu2 1 0.00254700 0.99745300 0.75000000 1
Cu Cu3 1 0.99745300 0.00254700 0.25000000 1
O O4 1 0.10591600 0.89408400 0.49519800 1
O O5 1 0.89408400 0.10591600 0.50480200 1
O O6 1 0.10591600 0.89408400 0.00480200 1
O O7 1 0.89408400 0.10591600 0.99519800 1
|
# generated using pymatgen
data_KCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53735000
_cell_length_b 11.65140800
_cell_length_c 5.48625900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuO2
_chemical_formula_sum 'K4 Cu4 O8'
_cell_volume 290.03939949
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.80325500 0.25000000 1.0
K K1 1 0.00000000 0.69674500 0.75000000 1.0
K K2 1 0.00000000 0.30325500 0.25000000 1.0
K K3 1 0.50000000 0.19674500 0.75000000 1.0
Cu Cu4 1 0.00000000 0.99745300 0.75000000 1.0
Cu Cu5 1 0.50000000 0.50254700 0.25000000 1.0
Cu Cu6 1 0.50000000 0.49745300 0.75000000 1.0
Cu Cu7 1 0.00000000 0.00254700 0.25000000 1.0
O O8 1 0.00000000 0.89408400 0.49519800 1.0
O O9 1 0.50000000 0.60591600 0.50480200 1.0
O O10 1 0.00000000 0.89408400 0.00480200 1.0
O O11 1 0.50000000 0.60591600 0.99519800 1.0
O O12 1 0.50000000 0.39408400 0.49519800 1.0
O O13 1 0.00000000 0.10591600 0.50480200 1.0
O O14 1 0.50000000 0.39408400 0.00480200 1.0
O O15 1 0.00000000 0.10591600 0.99519800 1.0
|
[
[
2.9458832763257146,
1.3715647500000003,
1.312842422186364
],
[
1.282181907243188,
4.11469425,
3.2924999240634314
],
[
0.010768882022550262,
4.11469425,
0.02765328620002751
],
[
4.2172963015463525,
1.3715647500000003,
4.577689060049767
],
[
0.4478197519828837,
2.716784484282001,
1.1499511037150336
],
[
3.7802454315860183,
2.769474515718,
3.455391242534762
],
[
0.44781975198288326,
0.026345015718000003,
1.1499511037150334
],
[
3.780245431586019,
5.459913984282001,
3.455391242534762
]
] |
[
[
4.228065183568902,
0,
-1.646514443750204
],
[
8.822577359892294e-16,
5.486259,
3.3593647618216796e-16
],
[
0,
0,
6.251856789999999
]
] |
[
19,
19,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.380016
| 0.8873
| 0
| 63
| 63
|
[
"K",
"Cu",
"O"
] |
mp-21006
|
mp-21006
|
Ce(NiAs)2
|
# generated using pymatgen
data_Ce(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79543697
_cell_length_b 5.79543697
_cell_length_c 5.79543697
_cell_angle_alpha 138.52476695
_cell_angle_beta 138.52476695
_cell_angle_gamma 60.10023685
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(NiAs)2
_chemical_formula_sum 'Ce1 Ni2 As2'
_cell_volume 84.49953113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
As As3 1 0.36832200 0.36832200 0.00000000 1
As As4 1 0.63167800 0.63167800 0.00000000 1
|
# generated using pymatgen
data_Ce(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10420000
_cell_length_b 4.10420000
_cell_length_c 10.03291799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(NiAs)2
_chemical_formula_sum 'Ce2 Ni4 As4'
_cell_volume 168.99906189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
As As6 1 0.00000000 0.00000000 0.63167800 1.0
As As7 1 0.50000000 0.50000000 0.86832200 1.0
As As8 1 0.50000000 0.50000000 0.13167800 1.0
As As9 1 0.00000000 0.00000000 0.36832200 1.0
|
[
[
0,
0,
0
],
[
0.5469025194940386,
2.8489898300246588,
1.4444667539766995
],
[
2.74116491245036,
0.9496632766748861,
1.4444667535985862
],
[
1.2110675726686246,
1.3991275095657898,
3.1986447030414844
],
[
2.076999859275774,
2.399525597133755,
-0.30971119546619924
]
] |
[
[
3.8382961089285215,
0,
-1.4532517315904712
],
[
-0.5502286769841224,
3.7986531066995455,
-1.4532517308342443
],
[
0,
0,
5.795436970000001
]
] |
[
58,
28,
28,
33,
33
] |
[
1,
1,
1
] | -0.790496
| 0
| 0.018568
| 139
| 139
|
[
"As",
"Ce",
"Ni"
] |
mp-865936
|
mp-865936
|
LiSc2Tc
|
# generated using pymatgen
data_LiSc2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66064686
_cell_length_b 4.66064686
_cell_length_c 4.66064686
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSc2Tc
_chemical_formula_sum 'Li1 Sc2 Tc1'
_cell_volume 71.58525802
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.75000000 0.75000000 0.75000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiSc2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59115000
_cell_length_b 6.59115000
_cell_length_c 6.59115000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSc2Tc
_chemical_formula_sum 'Li4 Sc8 Tc4'
_cell_volume 286.34103194
_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
Sc Sc4 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc5 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc6 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc7 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc9 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc10 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc11 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.6908257192187834,
1.9027011130507716,
4.66064686
],
[
4.036238578828175,
2.8540516695761564,
6.99097029
],
[
1.3454128596093935,
0.9513505565253858,
2.3303234300000004
],
[
0,
0,
0
]
] |
[
[
4.036238578828176,
0,
2.3303234300000004
],
[
1.3454128596093908,
3.8054022261015414,
2.33032343
],
[
0,
0,
4.660646859999999
]
] |
[
3,
21,
21,
43
] |
[
1,
1,
1
] | -0.122823
| 0
| 0
| 225
| 225
|
[
"Li",
"Sc",
"Tc"
] |
mp-1078316
|
mp-1078316
|
Ce2AlRu2
|
# generated using pymatgen
data_Ce2AlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83630764
_cell_length_b 5.83630764
_cell_length_c 6.92884000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.49661289
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2AlRu2
_chemical_formula_sum 'Ce4 Al2 Ru4'
_cell_volume 207.41937862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33939600 0.66060400 0.08057200 1
Ce Ce1 1 0.66060400 0.33939600 0.91942800 1
Ce Ce2 1 0.16060400 0.83939600 0.58057200 1
Ce Ce3 1 0.83939600 0.16060400 0.41942800 1
Al Al4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.50000000 1
Ru Ru6 1 0.86826100 0.63173900 0.25000000 1
Ru Ru7 1 0.63173900 0.86826100 0.75000000 1
Ru Ru8 1 0.13173900 0.36826100 0.75000000 1
Ru Ru9 1 0.36826100 0.13173900 0.25000000 1
|
# generated using pymatgen
data_Ce2AlRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96842400
_cell_length_b 10.03134400
_cell_length_c 6.92884000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2AlRu2
_chemical_formula_sum 'Ce8 Al4 Ru8'
_cell_volume 414.83875719
_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
Ce Ce0 1 0.50000000 0.16060400 0.08057200 1.0
Ce Ce1 1 0.50000000 0.83939600 0.91942800 1.0
Ce Ce2 1 0.50000000 0.33939600 0.58057200 1.0
Ce Ce3 1 0.50000000 0.66060400 0.41942800 1.0
Ce Ce4 1 0.00000000 0.66060400 0.08057200 1.0
Ce Ce5 1 0.00000000 0.33939600 0.91942800 1.0
Ce Ce6 1 0.00000000 0.83939600 0.58057200 1.0
Ce Ce7 1 0.00000000 0.16060400 0.41942800 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.50000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.00000000 1.0
Al Al11 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru12 1 0.75000000 0.88173900 0.25000000 1.0
Ru Ru13 1 0.75000000 0.11826100 0.75000000 1.0
Ru Ru14 1 0.25000000 0.11826100 0.75000000 1.0
Ru Ru15 1 0.25000000 0.88173900 0.25000000 1.0
Ru Ru16 1 0.25000000 0.38173900 0.25000000 1.0
Ru Ru17 1 0.25000000 0.61826100 0.75000000 1.0
Ru Ru18 1 0.75000000 0.61826100 0.75000000 1.0
Ru Ru19 1 0.75000000 0.38173900 0.25000000 1.0
|
[
[
2.910425720540185,
1.740833916946993,
6.3705695035200005
],
[
0.14133981621058572,
3.388377732415384,
0.5582704964799995
],
[
4.451764687835201,
0.8237719077341952,
2.9061495035200005
],
[
-1.3999991510844307,
4.305439741628183,
4.02269049648
],
[
0,
0,
0
],
[
1.525882768375385,
2.564605824681189,
3.4644199999999996
],
[
1.269313841076681,
4.453494435887027,
5.196630000000001
],
[
3.308334464049474,
3.2403230381565393,
1.7322099999999998
],
[
1.78245169567409,
0.6757172134753501,
1.7322100000000002
],
[
-0.2565689272987046,
1.8888886112058383,
5.19663
]
] |
[
[
5.83630764,
0,
3.573707735082622e-16
],
[
-2.78454210324923,
5.129211649362378,
3.573707735082622e-16
],
[
0,
0,
6.92884
]
] |
[
58,
58,
58,
58,
13,
13,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.516647
| 0
| 0
| 64
| 64
|
[
"Al",
"Ce",
"Ru"
] |
mp-24289
|
mp-24289
|
HPd
|
# generated using pymatgen
data_HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92759037
_cell_length_b 2.92759037
_cell_length_c 2.92759037
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPd
_chemical_formula_sum 'H1 Pd1'
_cell_volume 17.74254559
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.50000000 0.50000000 0.50000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14023801
_cell_length_b 4.14023801
_cell_length_c 4.14023801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPd
_chemical_formula_sum 'H4 Pd4'
_cell_volume 70.97018270
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.00000000 0.50000000 0.00000000 1.0
H H1 1 0.00000000 0.00000000 0.50000000 1.0
H H2 1 0.50000000 0.50000000 0.50000000 1.0
H H3 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.690245088196456,
1.195183763730968,
2.92759037
],
[
0,
0,
0
]
] |
[
[
2.535367632294684,
0,
1.4637951850000002
],
[
0.845122544098228,
2.390367527461936,
1.463795185
],
[
0,
0,
2.9275903699999994
]
] |
[
1,
46
] |
[
1,
1,
1
] | -0.062914
| 0
| 0.020145
| 225
| 225
|
[
"H",
"Pd"
] |
mp-1113745
|
mp-1113745
|
Rb2AgBiI6
|
# generated using pymatgen
data_Rb2AgBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62506083
_cell_length_b 8.62506083
_cell_length_c 8.62506083
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgBiI6
_chemical_formula_sum 'Rb2 Ag1 Bi1 I6'
_cell_volume 453.70284447
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.74656700 0.25343300 0.25343300 1
I I5 1 0.25343300 0.25343300 0.74656700 1
I I6 1 0.25343300 0.74656700 0.74656700 1
I I7 1 0.25343300 0.74656700 0.25343300 1
I I8 1 0.74656700 0.25343300 0.74656700 1
I I9 1 0.74656700 0.74656700 0.25343300 1
|
# generated using pymatgen
data_Rb2AgBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19767800
_cell_length_b 12.19767800
_cell_length_c 12.19767800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgBiI6
_chemical_formula_sum 'Rb8 Ag4 Bi4 I24'
_cell_volume 1814.81137881
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.25343300 0.00000000 1.0
I I17 1 0.75343300 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.74656700 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.75343300 1.0
I I20 1 0.00000000 0.50000000 0.24656700 1.0
I I21 1 0.74656700 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.75343300 0.50000000 1.0
I I23 1 0.75343300 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.24656700 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.25343300 1.0
I I26 1 0.00000000 0.00000000 0.74656700 1.0
I I27 1 0.74656700 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.25343300 0.50000000 1.0
I I29 1 0.25343300 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.74656700 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.25343300 1.0
I I32 1 0.50000000 0.50000000 0.74656700 1.0
I I33 1 0.24656700 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.75343300 0.00000000 1.0
I I35 1 0.25343300 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.24656700 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.75343300 1.0
I I38 1 0.50000000 0.00000000 0.24656700 1.0
I I39 1 0.24656700 0.50000000 0.00000000 1.0
|
[
[
2.489840595988698,
1.7605831694971619,
4.312530415
],
[
7.469521787966096,
5.2817495084914885,
12.937591245
],
[
4.979681191977398,
3.5211663389943246,
8.625060829999999
],
[
0,
0,
0
],
[
3.7518561395151058,
5.257573180407953,
6.49840545632939
],
[
2.5240310870528155,
1.7847594975806986,
8.625060829999999
],
[
6.207506244439688,
1.7847594975806977,
10.75171620367061
],
[
3.7518561395151058,
5.257573180407954,
10.75171620367061
],
[
6.207506244439688,
1.7847594975806977,
6.498405456329391
],
[
7.435331296901979,
5.257573180407953,
8.625060830000002
]
] |
[
[
7.469521787966095,
0,
4.312530415000001
],
[
2.4898405959886984,
7.042332677988654,
4.312530415
],
[
0,
0,
8.625060829999999
]
] |
[
37,
37,
47,
83,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.039958
| 1.42
| 0.048898
| 225
| 225
|
[
"Ag",
"Bi",
"I",
"Rb"
] |
mp-17190
|
mp-17190
|
Sc5Ge3
|
# generated using pymatgen
data_Sc5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97261104
_cell_length_b 7.97261104
_cell_length_c 5.90871700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000866
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5Ge3
_chemical_formula_sum 'Sc10 Ge6'
_cell_volume 325.25571587
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Sc Sc1 1 0.66666700 0.33333300 0.50000000 1
Sc Sc2 1 0.66666700 0.33333300 0.00000000 1
Sc Sc3 1 0.33333300 0.66666700 0.50000000 1
Sc Sc4 1 0.24040900 0.00000000 0.25000000 1
Sc Sc5 1 0.24040900 0.24040900 0.75000000 1
Sc Sc6 1 0.00000000 0.75959100 0.75000000 1
Sc Sc7 1 0.00000000 0.24040900 0.25000000 1
Sc Sc8 1 0.75959100 0.75959100 0.25000000 1
Sc Sc9 1 0.75959100 0.00000000 0.75000000 1
Ge Ge10 1 0.60621300 0.00000000 0.25000000 1
Ge Ge11 1 0.60621300 0.60621300 0.75000000 1
Ge Ge12 1 0.00000000 0.39378700 0.75000000 1
Ge Ge13 1 0.00000000 0.60621300 0.25000000 1
Ge Ge14 1 0.39378700 0.39378700 0.25000000 1
Ge Ge15 1 0.39378700 0.00000000 0.75000000 1
|
# generated using pymatgen
data_Sc5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97261104
_cell_length_b 7.97261104
_cell_length_c 5.90871700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc5Ge3
_chemical_formula_sum 'Sc10 Ge6'
_cell_volume 325.25574394
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.50000000 1.0
Sc Sc2 1 0.66666667 0.33333333 0.00000000 1.0
Sc Sc3 1 0.33333333 0.66666667 0.50000000 1.0
Sc Sc4 1 0.24040900 0.00000000 0.25000000 1.0
Sc Sc5 1 0.24040900 0.24040900 0.75000000 1.0
Sc Sc6 1 0.00000000 0.75959100 0.75000000 1.0
Sc Sc7 1 0.00000000 0.24040900 0.25000000 1.0
Sc Sc8 1 0.75959100 0.75959100 0.25000000 1.0
Sc Sc9 1 0.75959100 0.00000000 0.75000000 1.0
Ge Ge10 1 0.60621300 0.00000000 0.25000000 1.0
Ge Ge11 1 0.60621300 0.60621300 0.75000000 1.0
Ge Ge12 1 0.00000000 0.39378700 0.75000000 1.0
Ge Ge13 1 0.00000000 0.60621300 0.25000000 1.0
Ge Ge14 1 0.39378700 0.39378700 0.25000000 1.0
Ge Ge15 1 0.39378700 0.00000000 0.75000000 1.0
|
[
[
5.908717000000002,
4.602988728413336,
6.957211239708603e-7
],
[
2.954358500000001,
2.301494364206668,
3.9863058678605627
],
[
5.908717000000001,
2.301494364206668,
3.986305867860563
],
[
2.954358500000002,
4.602988728413336,
6.957211239708603e-7
],
[
4.431537750000002,
5.24458321680632,
3.0279625889375774
],
[
1.477179250000002,
5.24458321680632,
-3.0279610035470634
],
[
1.4771792500000034,
6.904483092620002,
2.0696191160663266
],
[
4.431537750000003,
6.904483092620002,
-2.069617028902953
],
[
4.431537750000001,
1.6598998758136827,
-0.9583434728712497
],
[
1.4771792500000014,
1.6598998758136827,
0.9583439746441101
],
[
4.431537750000001,
2.7188956835935527,
1.5697557027531417
],
[
1.4771792500000018,
2.7188956835935527,
6.402856159144662
],
[
1.47717925,
3.7659286674626727e-17,
3.13951058360848
],
[
4.431537750000003,
6.904483092620002,
0.8467959799732069
],
[
4.431537750000002,
4.185587409026449,
5.5560614444370255
],
[
1.4771792500000016,
4.185587409026449,
2.416550860828545
]
] |
[
[
5.908717,
0,
3.618045680558776e-16
],
[
2.6434287850675283e-15,
6.904483092620002,
-3.9863044764183138
],
[
0,
0,
7.97261104
]
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.843442
| 0
| 0
| 193
| 193
|
[
"Ge",
"Sc"
] |
mp-30593
|
mp-30593
|
ZnCu2Ni
|
# generated using pymatgen
data_ZnCu2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59507500
_cell_length_b 3.59507500
_cell_length_c 3.69062900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2Ni
_chemical_formula_sum 'Zn1 Cu2 Ni1'
_cell_volume 47.69977165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ZnCu2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59507500
_cell_length_b 3.59507500
_cell_length_c 3.69062900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2Ni
_chemical_formula_sum 'Zn1 Cu2 Ni1'
_cell_volume 47.69977165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.7975375,
1.7975375,
2.2013485457223355e-16
],
[
-1.1006742728611677e-16,
1.7975375,
1.8453145
],
[
1.7975375,
0,
1.8453145
],
[
0,
0,
0
]
] |
[
[
3.595075,
0,
2.2013485457223355e-16
],
[
-2.2013485457223355e-16,
3.595075,
2.2013485457223355e-16
],
[
0,
0,
3.690629
]
] |
[
30,
29,
29,
28
] |
[
1,
1,
1
] | -0.122425
| 0
| 0.00506
| 123
| 123
|
[
"Zn",
"Cu",
"Ni"
] |
mp-23288
|
mp-23288
|
AlBr3
|
# generated using pymatgen
data_AlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58205300
_cell_length_b 7.90794000
_cell_length_c 11.25677315
_cell_angle_alpha 81.93617794
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBr3
_chemical_formula_sum 'Al4 Br12'
_cell_volume 668.26483355
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.08861200 0.19158900 0.44923500 1
Al Al1 1 0.58861200 0.80841100 0.05076500 1
Al Al2 1 0.91138800 0.80841100 0.55076500 1
Al Al3 1 0.41138800 0.19158900 0.94923500 1
Br Br4 1 0.92106300 0.39037600 0.33798600 1
Br Br5 1 0.42106300 0.60962400 0.16201400 1
Br Br6 1 0.07893700 0.60962400 0.66201400 1
Br Br7 1 0.57893700 0.39037600 0.83798600 1
Br Br8 1 0.37379900 0.24602700 0.48703100 1
Br Br9 1 0.87379900 0.75397300 0.01296900 1
Br Br10 1 0.62620100 0.75397300 0.51296900 1
Br Br11 1 0.12620100 0.24602700 0.98703100 1
Br Br12 1 0.06454900 0.92226700 0.36496800 1
Br Br13 1 0.56454900 0.07773300 0.13503200 1
Br Br14 1 0.93545100 0.07773300 0.63503200 1
Br Br15 1 0.43545100 0.92226700 0.86496800 1
|
# generated using pymatgen
data_AlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90794000
_cell_length_b 7.58205300
_cell_length_c 11.25677315
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.06382206
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBr3
_chemical_formula_sum 'Al4 Br12'
_cell_volume 668.26483379
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.19158900 0.41138800 0.05076500 1.0
Al Al1 1 0.80841100 0.91138800 0.44923500 1.0
Al Al2 1 0.80841100 0.58861200 0.94923500 1.0
Al Al3 1 0.19158900 0.08861200 0.55076500 1.0
Br Br4 1 0.39037600 0.57893700 0.16201400 1.0
Br Br5 1 0.60962400 0.07893700 0.33798600 1.0
Br Br6 1 0.60962400 0.42106300 0.83798600 1.0
Br Br7 1 0.39037600 0.92106300 0.66201400 1.0
Br Br8 1 0.24602700 0.12620100 0.01296900 1.0
Br Br9 1 0.75397300 0.62620100 0.48703100 1.0
Br Br10 1 0.75397300 0.87379900 0.98703100 1.0
Br Br11 1 0.24602700 0.37379900 0.51296900 1.0
Br Br12 1 0.92226700 0.43545100 0.13503200 1.0
Br Br13 1 0.07773300 0.93545100 0.36496800 1.0
Br Br14 1 0.07773300 0.56454900 0.86496800 1.0
Br Br15 1 0.92226700 0.06454900 0.63503200 1.0
|
[
[
6.910192119564,
6.329655768689084,
4.160170354249353
],
[
3.119165619564,
1.5000939114724725,
0.3589214043875631
],
[
0.6718608804360001,
1.5000939114724725,
5.9873079793875625
],
[
4.462887380436,
6.329655768689084,
9.788556929249355
],
[
0.5985045176610008,
4.773203319018808,
3.1283789867453713
],
[
4.3895310176610005,
3.0565463611427472,
1.3907127718915449
],
[
6.983548482339,
3.0565463611427472,
7.0190993468915455
],
[
3.192521982338999,
4.773203319018808,
8.75676556174537
],
[
4.747889170653,
5.903419855600449,
4.6460191434399265
],
[
0.956862670653,
1.926329824561108,
-0.12692738480301077
],
[
2.834163829347,
1.926329824561108,
5.50145919019699
],
[
6.625190329347,
5.903419855600449,
10.274405718439926
],
[
7.092639060903,
0.6086299318879986,
4.022133169048849
],
[
3.301612560903,
7.2211197482735585,
0.4969585895880671
],
[
0.48941393909700015,
7.2211197482735585,
6.125345164588068
],
[
4.280440439097,
0.6086299318879986,
9.650519744048847
]
] |
[
[
7.582053,
0,
4.642668468707793e-16
],
[
-4.794338941967431e-16,
7.829749680161556,
-1.109294816363085
],
[
0,
0,
11.25677315
]
] |
[
13,
13,
13,
13,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.518061
| 4.0992
| 0
| 14
| 14
|
[
"Al",
"Br"
] |
mp-1190225
|
mp-1190225
|
YGePd
|
# generated using pymatgen
data_YGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.47045345
_cell_length_b 11.47045345
_cell_length_c 11.47045345
_cell_angle_alpha 157.80611094
_cell_angle_beta 141.00403827
_cell_angle_gamma 45.32365425
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGePd
_chemical_formula_sum 'Y6 Ge6 Pd6'
_cell_volume 357.86666037
_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
Y Y0 1 0.53393800 0.00000000 0.53393800 1
Y Y1 1 0.20204200 0.66648300 0.53555900 1
Y Y2 1 0.86907700 0.33351700 0.53555900 1
Y Y3 1 0.95165300 0.50000000 0.45165300 1
Y Y4 1 0.28980300 0.83265400 0.45714800 1
Y Y5 1 0.62449400 0.16734600 0.45714800 1
Ge Ge6 1 0.08890400 0.93496900 0.15393500 1
Ge Ge7 1 0.21896600 0.06503100 0.15393500 1
Ge Ge8 1 0.60322200 0.76525200 0.83797100 1
Ge Ge9 1 0.07271900 0.23474800 0.83797100 1
Ge Ge10 1 0.74946900 0.59387900 0.15559000 1
Ge Ge11 1 0.56171100 0.40612100 0.15559000 1
Pd Pd12 1 0.72196400 0.89583500 0.82612800 1
Pd Pd13 1 0.93029300 0.10416500 0.82612800 1
Pd Pd14 1 0.89992900 0.73291400 0.16701400 1
Pd Pd15 1 0.43410000 0.26708600 0.16701400 1
Pd Pd16 1 0.39513400 0.57192500 0.82320900 1
Pd Pd17 1 0.25128400 0.42807500 0.82320900 1
|
# generated using pymatgen
data_YGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41542800
_cell_length_b 7.65707000
_cell_length_c 21.16975399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGePd
_chemical_formula_sum 'Y12 Ge12 Pd12'
_cell_volume 715.73331972
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53393800 0.00000000 1.0
Y Y1 1 0.00000000 0.53555900 0.33351700 1.0
Y Y2 1 0.50000000 0.03555900 0.16648300 1.0
Y Y3 1 0.50000000 0.95165300 0.00000000 1.0
Y Y4 1 0.00000000 0.45714850 0.16734550 1.0
Y Y5 1 0.50000000 0.95714850 0.33265450 1.0
Y Y6 1 0.50000000 0.03393800 0.50000000 1.0
Y Y7 1 0.50000000 0.03555900 0.83351700 1.0
Y Y8 1 0.00000000 0.53555900 0.66648300 1.0
Y Y9 1 0.00000000 0.45165300 0.50000000 1.0
Y Y10 1 0.50000000 0.95714850 0.66734550 1.0
Y Y11 1 0.00000000 0.45714850 0.83265450 1.0
Ge Ge12 1 0.00000000 0.15393500 0.06503100 1.0
Ge Ge13 1 0.50000000 0.65393500 0.43496900 1.0
Ge Ge14 1 0.00000000 0.83797050 0.23474850 1.0
Ge Ge15 1 0.50000000 0.33797050 0.26525150 1.0
Ge Ge16 1 0.00000000 0.15559000 0.40612100 1.0
Ge Ge17 1 0.50000000 0.65559000 0.09387900 1.0
Ge Ge18 1 0.50000000 0.65393500 0.56503100 1.0
Ge Ge19 1 0.00000000 0.15393500 0.93496900 1.0
Ge Ge20 1 0.50000000 0.33797050 0.73474850 1.0
Ge Ge21 1 0.00000000 0.83797050 0.76525150 1.0
Ge Ge22 1 0.50000000 0.65559000 0.90612100 1.0
Ge Ge23 1 0.00000000 0.15559000 0.59387900 1.0
Pd Pd24 1 0.00000000 0.82612850 0.10416450 1.0
Pd Pd25 1 0.50000000 0.32612850 0.39583550 1.0
Pd Pd26 1 0.00000000 0.16701450 0.26708550 1.0
Pd Pd27 1 0.50000000 0.66701450 0.23291450 1.0
Pd Pd28 1 0.00000000 0.82320900 0.42807500 1.0
Pd Pd29 1 0.50000000 0.32320900 0.07192500 1.0
Pd Pd30 1 0.50000000 0.32612850 0.60416450 1.0
Pd Pd31 1 0.00000000 0.82612850 0.89583550 1.0
Pd Pd32 1 0.50000000 0.66701450 0.76708550 1.0
Pd Pd33 1 0.00000000 0.16701450 0.73291450 1.0
Pd Pd34 1 0.50000000 0.32320900 0.92807500 1.0
Pd Pd35 1 0.00000000 0.82320900 0.57192500 1.0
|
[
[
-0.23362400999155117,
3.355895626717979,
-1.1911277609318234
],
[
1.0450923044761837,
5.7457243081491844,
5.328384051389693
],
[
2.8221533975272677,
0.9427156110920824,
2.9182556635721824
],
[
2.142201198292461,
0.3481242535648353,
-0.5484796970429611
],
[
0.36908239300703477,
5.113798177942481,
1.8817713140395897
],
[
3.419552771139018,
2.7038440018846455,
5.964074005058966
],
[
-0.17493623738628253,
6.560378408710095,
-0.8919092273945687
],
[
3.659590626184942,
5.62386245803788,
7.187902628052427
],
[
0.8182436156070859,
2.857013777089542,
4.171788681184385
],
[
2.850918933841422,
6.67691906364105,
3.064904746423174
],
[
1.6340862118197996,
1.803957171486373,
8.331358755906368
],
[
2.353499772913785,
3.155915175102447,
0.5288222288508304
],
[
0.31195755499087763,
2.00200787978887,
1.5905213738620712
],
[
3.846596577904751,
0.5019276758277441,
8.141349071630072
],
[
1.1070824037967826,
0.7205647129808802,
5.644450921061232
],
[
2.8919528207742227,
4.0747826151020785,
3.2741152749838167
],
[
1.5515917428093629,
4.355358652175885,
7.9107622056009665
],
[
2.1027674091637647,
5.391155575982978,
-0.7495321600161539
]
] |
[
[
4.332872428516558,
0,
-0.8498358188630075
],
[
-0.5012723843427513,
7.200534750136204,
-2.5557281240088736
],
[
0,
0,
11.47045345
]
] |
[
39,
39,
39,
39,
39,
39,
32,
32,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.995404
| 0
| 0
| 44
| 44
|
[
"Ge",
"Pd",
"Y"
] |
mp-39888
|
mp-39888
|
NdTi3Fe(CuO4)3
|
# generated using pymatgen
data_NdTi3Fe(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49069480
_cell_length_b 6.49069480
_cell_length_c 6.49069509
_cell_angle_alpha 109.49715971
_cell_angle_beta 109.49715971
_cell_angle_gamma 109.49715239
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTi3Fe(CuO4)3
_chemical_formula_sum 'Nd1 Ti3 Fe1 Cu3 O12'
_cell_volume 210.29742161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1
Ti Ti2 1 0.00000000 0.00000000 0.50000000 1
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.47591000 0.16862400 0.29577500 1
O O9 1 0.30083800 0.12488800 0.82520800 1
O O10 1 0.87511200 0.17479200 0.69916200 1
O O11 1 0.16862400 0.29577500 0.47591000 1
O O12 1 0.70422500 0.52409000 0.83137600 1
O O13 1 0.82520800 0.30083800 0.12488800 1
O O14 1 0.17479200 0.69916200 0.87511200 1
O O15 1 0.29577500 0.47591000 0.16862400 1
O O16 1 0.83137600 0.70422500 0.52409000 1
O O17 1 0.12488800 0.82520800 0.30083800 1
O O18 1 0.69916200 0.87511200 0.17479200 1
O O19 1 0.52409000 0.83137600 0.70422500 1
|
# generated using pymatgen
data_NdTi3Fe(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60095637
_cell_length_b 10.60095637
_cell_length_c 6.48237973
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTi3Fe(CuO4)3
_chemical_formula_sum 'Nd3 Ti9 Fe3 Cu9 O36'
_cell_volume 630.89225179
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.66666667 0.33333333 0.33333333 1.0
Nd Nd2 1 0.33333333 0.66666667 0.66666667 1.0
Ti Ti3 1 0.16666667 0.83333333 0.83333333 1.0
Ti Ti4 1 0.83333333 0.66666667 0.16666667 1.0
Ti Ti5 1 0.66666667 0.83333333 0.83333333 1.0
Ti Ti6 1 0.83333333 0.16666667 0.16666667 1.0
Ti Ti7 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti8 1 0.33333333 0.16666667 0.16666667 1.0
Ti Ti9 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti10 1 0.16666667 0.33333333 0.83333333 1.0
Ti Ti11 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe13 1 0.66666667 0.33333333 0.83333333 1.0
Fe Fe14 1 0.33333333 0.66666667 0.16666667 1.0
Cu Cu15 1 0.16666667 0.83333333 0.33333333 1.0
Cu Cu16 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu17 1 0.66666667 0.83333333 0.33333333 1.0
Cu Cu18 1 0.83333333 0.16666667 0.66666667 1.0
Cu Cu19 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu20 1 0.33333333 0.16666667 0.66666667 1.0
Cu Cu21 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu22 1 0.16666667 0.33333333 0.33333333 1.0
Cu Cu23 1 0.00000000 0.50000000 0.00000000 1.0
O O24 1 0.49580700 0.68432800 0.98010300 1.0
O O25 1 0.88386000 0.59177000 0.41697800 1.0
O O26 1 0.62542333 0.55052667 0.24968867 1.0
O O27 1 0.85518767 0.83752633 0.31343633 1.0
O O28 1 0.01766133 0.85518767 0.68656367 1.0
O O29 1 0.07489667 0.62542333 0.75031133 1.0
O O30 1 0.59177000 0.70791000 0.58302200 1.0
O O31 1 0.64900533 0.47814567 0.64676967 1.0
O O32 1 0.81147900 0.49580700 0.01989700 1.0
O O33 1 0.04124333 0.78280667 0.08364467 1.0
O O34 1 0.78280667 0.74156333 0.91635533 1.0
O O35 1 0.17085967 0.64900533 0.35323033 1.0
O O36 1 0.16247367 0.01766133 0.31343633 1.0
O O37 1 0.55052667 0.92510333 0.75031133 1.0
O O38 1 0.29209000 0.88386000 0.58302200 1.0
O O39 1 0.52185433 0.17085967 0.64676967 1.0
O O40 1 0.68432800 0.18852100 0.01989700 1.0
O O41 1 0.74156333 0.95875667 0.08364467 1.0
O O42 1 0.25843667 0.04124333 0.91635533 1.0
O O43 1 0.31567200 0.81147900 0.98010300 1.0
O O44 1 0.47814567 0.82914033 0.35323033 1.0
O O45 1 0.70791000 0.11614000 0.41697800 1.0
O O46 1 0.44947333 0.07489667 0.24968867 1.0
O O47 1 0.83752633 0.98233867 0.68656367 1.0
O O48 1 0.82914033 0.35099467 0.64676967 1.0
O O49 1 0.21719333 0.25843667 0.08364467 1.0
O O50 1 0.95875667 0.21719333 0.91635533 1.0
O O51 1 0.18852100 0.50419300 0.98010300 1.0
O O52 1 0.35099467 0.52185433 0.35323033 1.0
O O53 1 0.40823000 0.29209000 0.41697800 1.0
O O54 1 0.92510333 0.37457667 0.24968867 1.0
O O55 1 0.98233867 0.14481233 0.31343633 1.0
O O56 1 0.14481233 0.16247367 0.68656367 1.0
O O57 1 0.37457667 0.44947333 0.75031133 1.0
O O58 1 0.11614000 0.40823000 0.58302200 1.0
O O59 1 0.50419300 0.31567200 0.01989700 1.0
|
[
[
0,
0,
0
],
[
-1.528156044017038,
2.650239180695023,
-1.0831671786616903
],
[
1.5281560406177856,
2.650239180695023,
1.0831676179012484
],
[
1.2652072071511286e-17,
2.1942142182902283e-17,
3.2453473999999995
],
[
3.0563120846348237,
1.0934508600844077e-16,
-1.0790126034370602
],
[
1.5281560406177856,
2.650239180695023,
-2.162179782098751
],
[
-1.528156044017038,
2.650239180695023,
2.162180221338309
],
[
3.0563120846348237,
8.740294382553849e-17,
2.166334796562939
],
[
1.6369638058754623,
4.62651723726094,
-2.2414167709682835
],
[
0.1525221972529282,
1.5884473553413687,
2.0607565455613877
],
[
0.3852359114030948,
2.5210665230279474,
-0.5375518474993162
],
[
0.697801890816471,
4.34567669176105,
1.5890940091496077
],
[
-1.086415033831512,
3.671715567631944,
3.8008514850023487
],
[
4.811472650128303,
0.9326191676865783,
2.2758830973269255
],
[
-1.7551605688927319,
4.367859193703467,
-0.10954786152442753
],
[
4.142727115067083,
1.628762793758102,
-1.6345162491998515
],
[
2.3585101904190995,
0.9548016696289967,
0.5772412266528897
],
[
2.671076169832477,
2.7794118383620985,
2.703887083301814
],
[
2.903789883982643,
3.712031006048677,
0.10557869024110941
],
[
1.419348275360109,
0.6739611241291062,
4.407752006770781
]
] |
[
[
6.1126241692696475,
0,
-2.158025206874121
],
[
-3.056312088034076,
5.300478361390046,
-2.166334357323381
],
[
0,
0,
6.490694799999999
]
] |
[
60,
22,
22,
22,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.529085
| 0.0318
| 0.045901
| 148
| 148
|
[
"Cu",
"Fe",
"Nd",
"O",
"Ti"
] |
mp-1007760
|
mp-1007760
|
Ge
|
# generated using pymatgen
data_Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04997368
_cell_length_b 4.04997368
_cell_length_c 6.68395700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999478
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge
_chemical_formula_sum Ge4
_cell_volume 94.94425774
_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
Ge Ge0 1 0.66666700 0.33333300 0.06294200 1
Ge Ge1 1 0.33333300 0.66666700 0.56294200 1
Ge Ge2 1 0.66666700 0.33333300 0.43705800 1
Ge Ge3 1 0.33333300 0.66666700 0.93705800 1
|
# generated using pymatgen
data_Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04997368
_cell_length_b 4.04997368
_cell_length_c 6.68395700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge
_chemical_formula_sum Ge4
_cell_volume 94.94425272
_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
Ge Ge0 1 0.66666667 0.33333333 0.06294200 1.0
Ge Ge1 1 0.33333333 0.66666667 0.56294200 1.0
Ge Ge2 1 0.66666667 0.33333333 0.43705800 1.0
Ge Ge3 1 0.33333333 0.66666667 0.93705800 1.0
|
[
[
3.682249320441728e-16,
2.3382533328626205,
6.263255378506001
],
[
2.0249869997720116,
1.1691266664313102,
2.9212768785060015
],
[
3.682249320441728e-16,
2.3382533328626205,
3.762680121494001
],
[
2.0249869997720116,
1.1691266664313102,
0.420701621494002
]
] |
[
[
4.049973999544023,
0,
1.1472642614439811e-15
],
[
-2.0249869997720116,
3.50737999929393,
2.4798936519215136e-16
],
[
0,
0,
6.683957
]
] |
[
32,
32,
32,
32
] |
[
1,
1,
1
] | 0.021747
| 0.0858
| 0.021747
| 194
| 194
|
[
"Ge"
] |
mp-979965
|
mp-979965
|
YbSmPt2
|
# generated using pymatgen
data_YbSmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95517239
_cell_length_b 4.95517239
_cell_length_c 4.95517239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSmPt2
_chemical_formula_sum 'Yb1 Sm1 Pt2'
_cell_volume 86.03225513
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.50000000 0.50000000 0.50000000 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_YbSmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00767200
_cell_length_b 7.00767200
_cell_length_c 7.00767200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSmPt2
_chemical_formula_sum 'Yb4 Sm4 Pt8'
_cell_volume 344.12902018
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.00000000 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
|
[
[
0,
0,
0
],
[
2.8608701132475005,
2.0229406571712345,
4.955172389999999
],
[
4.291305169871252,
3.0344109857568515,
7.432758584999998
],
[
1.4304350566237485,
1.0114703285856177,
2.477586194999999
]
] |
[
[
4.291305169871252,
0,
2.4775861949999993
],
[
1.4304350566237498,
4.045881314342469,
2.4775861949999993
],
[
0,
0,
4.9551723899999995
]
] |
[
70,
62,
78,
78
] |
[
1,
1,
1
] | -1.137463
| 0
| 0
| 225
| 225
|
[
"Yb",
"Sm",
"Pt"
] |
mp-1185936
|
mp-1185936
|
MgPb2
|
# generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84150538
_cell_length_b 6.84150538
_cell_length_c 7.77866924
_cell_angle_alpha 75.44281318
_cell_angle_beta 75.44281318
_cell_angle_gamma 29.56210443
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb2
_chemical_formula_sum 'Mg2 Pb4'
_cell_volume 173.45460511
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35422600 0.35422600 0.03223000 1
Mg Mg1 1 0.64577400 0.64577400 0.96777000 1
Pb Pb2 1 0.02625200 0.02625200 0.72452800 1
Pb Pb3 1 0.30709100 0.30709100 0.65055600 1
Pb Pb4 1 0.69290900 0.69290900 0.34944400 1
Pb Pb5 1 0.97374800 0.97374800 0.27547200 1
|
# generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.23021000
_cell_length_b 3.49089200
_cell_length_c 7.77866924
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.06700329
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb2
_chemical_formula_sum 'Mg4 Pb8'
_cell_volume 346.90921015
_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 0.85422600 0.50000000 0.96777000 1.0
Mg Mg1 1 0.64577400 0.00000000 0.03223000 1.0
Mg Mg2 1 0.35422600 0.00000000 0.96777000 1.0
Mg Mg3 1 0.14577400 0.50000000 0.03223000 1.0
Pb Pb4 1 0.52625200 0.50000000 0.27547200 1.0
Pb Pb5 1 0.80709100 0.50000000 0.34944400 1.0
Pb Pb6 1 0.69290900 0.00000000 0.65055600 1.0
Pb Pb7 1 0.97374800 0.00000000 0.72452800 1.0
Pb Pb8 1 0.02625200 0.00000000 0.27547200 1.0
Pb Pb9 1 0.30709100 0.00000000 0.34944400 1.0
Pb Pb10 1 0.19290900 0.50000000 0.65055600 1.0
Pb Pb11 1 0.47374800 0.50000000 0.72452800 1.0
|
[
[
1.7454459993125313,
1.8623194676014185,
-0.25063543163761687
],
[
-1.0367664509381188e-15,
4.525374728899393,
6.309718389986512
],
[
1.7454459993125304,
6.052314700407733,
4.006562543599424
],
[
1.745445999312531,
2.464487399505549,
4.397012606083374
],
[
-9.21857886619984e-16,
3.9232067969952613,
1.6620703522655202
],
[
7.030298310601025e-16,
0.33537949609307927,
2.0525204147494702
]
] |
[
[
3.490891998625063,
0,
2.137554856142645e-16
],
[
-1.7454459993125329,
6.387694196500811,
-1.7195862816511063
],
[
0,
0,
7.77866924
]
] |
[
12,
12,
82,
82,
82,
82
] |
[
1,
1,
1
] | 0.006054
| 0
| 0.034267
| 12
| 12
|
[
"Mg",
"Pb"
] |
mp-1224864
|
mp-1224864
|
Ga2Ag2Se3S
|
# generated using pymatgen
data_Ga2Ag2Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95034807
_cell_length_b 6.95034807
_cell_length_c 5.97361832
_cell_angle_alpha 64.91654519
_cell_angle_beta 64.91654519
_cell_angle_gamma 51.25224885
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Ag2Se3S
_chemical_formula_sum 'Ga2 Ag2 Se3 S1'
_cell_volume 198.62867397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.74040100 0.50318300 0.61945900 1
Ga Ga1 1 0.49681700 0.25959900 0.38054100 1
Ag Ag2 1 0.25657700 0.98599800 0.13710300 1
Ag Ag3 1 0.01400200 0.74342300 0.86289700 1
Se Se4 1 0.84293500 0.15706500 0.00000000 1
Se Se5 1 0.62463500 0.87461700 0.72123000 1
Se Se6 1 0.12538300 0.37536500 0.27877000 1
S S7 1 0.40925000 0.59075000 0.50000000 1
|
# generated using pymatgen
data_Ga2Ag2Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53336000
_cell_length_b 6.01200800
_cell_length_c 5.97361832
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.04648277
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Ag2Se3S
_chemical_formula_sum 'Ga4 Ag4 Se6 S2'
_cell_volume 397.25734804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.37820800 0.88139100 0.61945900 1.0
Ga Ga1 1 0.12179200 0.38139100 0.38054100 1.0
Ga Ga2 1 0.87820800 0.38139100 0.61945900 1.0
Ga Ga3 1 0.62179200 0.88139100 0.38054100 1.0
Ag Ag4 1 0.37871250 0.36471050 0.13710300 1.0
Ag Ag5 1 0.12128750 0.86471050 0.86289700 1.0
Ag Ag6 1 0.87871250 0.86471050 0.13710300 1.0
Ag Ag7 1 0.62128750 0.36471050 0.86289700 1.0
Se Se8 1 0.00000000 0.15706500 0.00000000 1.0
Se Se9 1 0.25037400 0.12499100 0.72123000 1.0
Se Se10 1 0.24962600 0.62499100 0.27877000 1.0
Se Se11 1 0.50000000 0.65706500 0.00000000 1.0
Se Se12 1 0.75037400 0.62499100 0.72123000 1.0
Se Se13 1 0.74962600 0.12499100 0.27877000 1.0
S S14 1 0.00000000 0.59075000 0.50000000 1.0
S S15 1 0.50000000 0.09075000 0.50000000 1.0
|
[
[
1.4464017026093408,
2.6579310080433505,
-0.5790686697805247
],
[
3.035473708052616,
1.3712630032354942,
3.013606943128781
],
[
3.4684382035372825,
5.208273447371488,
-3.0630241726345
],
[
-0.16305468332819045,
3.926935217987514,
2.9841320494553303
],
[
5.21909079138779,
0.8296542883569771,
-2.9408396997557973
],
[
0.4437241380998208,
4.619932796739657,
0.4898488641487277
],
[
3.445182388595489,
1.9827662556846954,
0.6778842325118897
],
[
1.9861278272965506,
3.120480507095051,
-2.802274900349984
]
] |
[
[
5.410253882028639,
0,
-2.532443240239287
],
[
-1.2170954104405733,
5.28223530612789,
-2.6001748289976145
],
[
0,
0,
6.95034807
]
] |
[
31,
31,
47,
47,
34,
34,
34,
16
] |
[
1,
1,
1
] | -0.703098
| 0.408
| 0.004955
| 5
| 5
|
[
"Ag",
"Ga",
"S",
"Se"
] |
mp-1221733
|
mp-1221733
|
MnCd4Te5
|
# generated using pymatgen
data_MnCd4Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56678900
_cell_length_b 8.04078040
_cell_length_c 8.04078040
_cell_angle_alpha 80.40145179
_cell_angle_beta 65.89923158
_cell_angle_gamma 65.89923158
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCd4Te5
_chemical_formula_sum 'Mn1 Cd4 Te5'
_cell_volume 353.77573138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80000000 0.80000000 0.60000000 1
Cd Cd1 1 0.99992500 0.99839900 0.99944500 1
Cd Cd2 1 0.20062900 0.19944500 0.40160100 1
Cd Cd3 1 0.40167600 0.40055500 0.79839900 1
Cd Cd4 1 0.59776900 0.60160100 0.20055500 1
Te Te5 1 0.46325500 0.70324100 0.88919300 1
Te Te6 1 0.65568900 0.89675900 0.31080700 1
Te Te7 1 0.84755200 0.08919300 0.69675900 1
Te Te8 1 0.05000000 0.30000000 0.10000000 1
Te Te9 1 0.23350400 0.51080700 0.50324100 1
|
# generated using pymatgen
data_MnCd4Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.38012267
_cell_length_b 10.38012267
_cell_length_c 6.56678900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCd4Te5
_chemical_formula_sum 'Mn2 Cd8 Te10'
_cell_volume 707.55146339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.60052300 0.20107800 0.50115300 1.0
Cd Cd3 1 0.70107800 0.89947700 0.99884700 1.0
Cd Cd4 1 0.79892200 0.60052300 0.49884700 1.0
Cd Cd5 1 0.39947700 0.79892200 0.50115300 1.0
Cd Cd6 1 0.10052300 0.70107800 0.00115300 1.0
Cd Cd7 1 0.20107800 0.39947700 0.49884700 1.0
Cd Cd8 1 0.29892200 0.10052300 0.99884700 1.0
Cd Cd9 1 0.89947700 0.29892200 0.00115300 1.0
Te Te10 1 0.69297600 0.40378300 0.24052800 1.0
Te Te11 1 0.30702400 0.59621700 0.24052800 1.0
Te Te12 1 0.90378300 0.80702400 0.25947200 1.0
Te Te13 1 0.50000000 0.00000000 0.25000000 1.0
Te Te14 1 0.59621700 0.69297600 0.75947200 1.0
Te Te15 1 0.19297600 0.90378300 0.74052800 1.0
Te Te16 1 0.80702400 0.09621700 0.74052800 1.0
Te Te17 1 0.40378300 0.30702400 0.75947200 1.0
Te Te18 1 0.00000000 0.50000000 0.75000000 1.0
Te Te19 1 0.09621700 0.19297600 0.25947200 1.0
|
[
[
4.196047126405823,
1.467971025260305,
6.701519177231465
],
[
0.008574921477697605,
0.011751108057208477,
8.040154061084182
],
[
4.783778195234041,
5.875957720636318,
5.369150657097181
],
[
6.59167520219023,
4.399839456185819,
9.368457157119598
],
[
2.4029891419506213,
2.9241909424634014,
2.6875667868097763
],
[
4.771094373273927,
2.178168067426114,
9.28409709931251
],
[
0.510266269233016,
0.7577739830944953,
2.727392375304568
],
[
5.461409798896674,
6.685191428021315,
8.045581702122794
],
[
7.193223482685074,
5.137898588411068,
4.021879195307436
],
[
3.0442410250958076,
3.5906057488008227,
5.4082548038698235
]
] |
[
[
5.994353167788247,
0,
2.681501047985626
],
[
2.997176128664377,
7.339855126301527,
1.3407503196694592
],
[
0,
0,
8.040780807510329
]
] |
[
25,
48,
48,
48,
48,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.600493
| 0.5243
| 0
| 82
| 82
|
[
"Cd",
"Mn",
"Te"
] |
mp-5936
|
mp-5936
|
La(SiRh)2
|
# generated using pymatgen
data_La(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94914160
_cell_length_b 5.94914160
_cell_length_c 5.94914160
_cell_angle_alpha 139.22154605
_cell_angle_beta 139.22154605
_cell_angle_gamma 59.03719991
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiRh)2
_chemical_formula_sum 'La1 Si2 Rh2'
_cell_volume 88.95814808
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62753500 0.62753500 0.00000000 1
Si Si2 1 0.37246500 0.37246500 0.00000000 1
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_La(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14531200
_cell_length_b 4.14531200
_cell_length_c 10.35383600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(SiRh)2
_chemical_formula_sum 'La2 Si4 Rh4'
_cell_volume 177.91629622
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87246500 1.0
Si Si3 1 0.00000000 0.00000000 0.62753500 1.0
Si Si4 1 0.00000000 0.00000000 0.37246500 1.0
Si Si5 1 0.50000000 0.50000000 0.12753500 1.0
Rh Rh6 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh7 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1014956985297917,
2.4149688057017316,
-0.29513625331489035
],
[
1.2473146443670853,
1.4333724114442947,
3.3558591974201746
],
[
2.7800015329876917,
0.9620853042865064,
1.5303614719472443
],
[
0.5688088099091853,
2.8862559128595198,
1.5303614721580396
]
] |
[
[
3.8855978945269456,
0,
-1.4442093281581532
],
[
-0.536787551630068,
3.848341217146026,
-1.4442093277365637
],
[
0,
0,
5.9491416
]
] |
[
57,
14,
14,
45,
45
] |
[
1,
1,
1
] | -1.044832
| 0
| 0
| 139
| 139
|
[
"La",
"Rh",
"Si"
] |
mp-559200
|
mp-559200
|
Cd(InS2)2
|
# generated using pymatgen
data_Cd(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79855341
_cell_length_b 7.79855341
_cell_length_c 7.79855341
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(InS2)2
_chemical_formula_sum 'Cd2 In4 S8'
_cell_volume 335.37227337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
In In2 1 0.12500000 0.12500000 0.62500000 1
In In3 1 0.12500000 0.12500000 0.12500000 1
In In4 1 0.12500000 0.62500000 0.12500000 1
In In5 1 0.62500000 0.12500000 0.12500000 1
S S6 1 0.88482900 0.88482900 0.34551200 1
S S7 1 0.34551200 0.88482900 0.88482900 1
S S8 1 0.88482900 0.34551200 0.88482900 1
S S9 1 0.36517100 0.36517100 0.36517100 1
S S10 1 0.88482900 0.88482900 0.88482900 1
S S11 1 0.90448800 0.36517100 0.36517100 1
S S12 1 0.36517100 0.90448800 0.36517100 1
S S13 1 0.36517100 0.36517100 0.90448800 1
|
# generated using pymatgen
data_Cd(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.02882000
_cell_length_b 11.02882000
_cell_length_c 11.02882000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(InS2)2
_chemical_formula_sum 'Cd8 In16 S32'
_cell_volume 1341.48909324
_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
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd2 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd3 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd6 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
In In8 1 0.12500000 0.37500000 0.87500000 1.0
In In9 1 0.12500000 0.12500000 0.62500000 1.0
In In10 1 0.37500000 0.37500000 0.62500000 1.0
In In11 1 0.37500000 0.12500000 0.87500000 1.0
In In12 1 0.12500000 0.87500000 0.37500000 1.0
In In13 1 0.12500000 0.62500000 0.12500000 1.0
In In14 1 0.37500000 0.87500000 0.12500000 1.0
In In15 1 0.37500000 0.62500000 0.37500000 1.0
In In16 1 0.62500000 0.37500000 0.37500000 1.0
In In17 1 0.62500000 0.12500000 0.12500000 1.0
In In18 1 0.87500000 0.37500000 0.12500000 1.0
In In19 1 0.87500000 0.12500000 0.37500000 1.0
In In20 1 0.62500000 0.87500000 0.87500000 1.0
In In21 1 0.62500000 0.62500000 0.62500000 1.0
In In22 1 0.87500000 0.87500000 0.62500000 1.0
In In23 1 0.87500000 0.62500000 0.87500000 1.0
S S24 1 0.38482933 0.11517067 0.11517067 1.0
S S25 1 0.11517067 0.38482933 0.11517067 1.0
S S26 1 0.11517067 0.11517067 0.38482933 1.0
S S27 1 0.36517067 0.36517067 0.86517067 1.0
S S28 1 0.38482933 0.38482933 0.38482933 1.0
S S29 1 0.13482933 0.86517067 0.13482933 1.0
S S30 1 0.13482933 0.13482933 0.86517067 1.0
S S31 1 0.36517067 0.63482933 0.13482933 1.0
S S32 1 0.38482933 0.61517067 0.61517067 1.0
S S33 1 0.11517067 0.88482933 0.61517067 1.0
S S34 1 0.11517067 0.61517067 0.88482933 1.0
S S35 1 0.36517067 0.86517067 0.36517067 1.0
S S36 1 0.38482933 0.88482933 0.88482933 1.0
S S37 1 0.13482933 0.36517067 0.63482933 1.0
S S38 1 0.13482933 0.63482933 0.36517067 1.0
S S39 1 0.36517067 0.13482933 0.63482933 1.0
S S40 1 0.88482933 0.11517067 0.61517067 1.0
S S41 1 0.61517067 0.38482933 0.61517067 1.0
S S42 1 0.61517067 0.11517067 0.88482933 1.0
S S43 1 0.86517067 0.36517067 0.36517067 1.0
S S44 1 0.88482933 0.38482933 0.88482933 1.0
S S45 1 0.63482933 0.86517067 0.63482933 1.0
S S46 1 0.63482933 0.13482933 0.36517067 1.0
S S47 1 0.86517067 0.63482933 0.63482933 1.0
S S48 1 0.88482933 0.61517067 0.11517067 1.0
S S49 1 0.61517067 0.88482933 0.11517067 1.0
S S50 1 0.61517067 0.61517067 0.38482933 1.0
S S51 1 0.86517067 0.86517067 0.86517067 1.0
S S52 1 0.88482933 0.88482933 0.38482933 1.0
S S53 1 0.63482933 0.36517067 0.13482933 1.0
S S54 1 0.63482933 0.63482933 0.86517067 1.0
S S55 1 0.86517067 0.13482933 0.13482933 1.0
|
[
[
4.502496910553173,
3.1837460977236267,
7.7985534099999985
],
[
2.2512484552765857,
1.5918730488618116,
3.8992767049999983
],
[
6.753745365829761,
2.387809573292721,
11.697830115
],
[
4.502496910553173,
5.57155567101635,
11.697830115
],
[
7.879369593468054,
5.571555671016349,
13.6474684675
],
[
7.879369593468054,
5.571555671016349,
9.7481917625
],
[
2.2512439527796757,
4.167447232013883,
3.8992767049999992
],
[
1.0371073896252723,
0.7333504436418534,
6.002222919710483
],
[
1.0371073896252723,
0.7333504436418534,
1.7963304902895136
],
[
2.0742282867412793,
4.042268702943586,
7.79855341
],
[
4.679517079088482,
0.7333504436418534,
3.8992767049999992
],
[
5.716637976204487,
4.042268702943583,
5.695607195289516
],
[
5.716637976204487,
4.042268702943585,
9.901499624710485
],
[
4.5025014130500844,
0.6081719145715566,
7.79855341
]
] |
[
[
6.753745365829761,
0,
3.899276705000001
],
[
2.251248455276587,
6.367492195447258,
3.8992767050000006
],
[
0,
0,
7.798553409999999
]
] |
[
48,
48,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.877459
| 1.463
| 0
| 227
| 227
|
[
"Cd",
"In",
"S"
] |
mp-1228929
|
mp-1228929
|
Al2CrB2Mo
|
# generated using pymatgen
data_Al2CrB2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11104344
_cell_length_b 7.11104344
_cell_length_c 3.05892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.50565128
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CrB2Mo
_chemical_formula_sum 'Al2 Cr1 B2 Mo1'
_cell_volume 66.57784594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.30697800 0.69302200 0.50000000 1
Al Al1 1 0.69958300 0.30041700 0.00000000 1
Cr Cr2 1 0.91309500 0.08690500 0.00000000 1
B B3 1 0.46393200 0.53606800 0.50000000 1
B B4 1 0.52894300 0.47105700 0.00000000 1
Mo Mo5 1 0.08747000 0.91253000 0.50000000 1
|
# generated using pymatgen
data_Al2CrB2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13809400
_cell_length_b 13.87155800
_cell_length_c 3.05892300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CrB2Mo
_chemical_formula_sum 'Al4 Cr2 B4 Mo2'
_cell_volume 133.15569182
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.19302200 0.50000000 1.0
Al Al1 1 0.00000000 0.30041700 0.00000000 1.0
Al Al2 1 0.00000000 0.69302200 0.50000000 1.0
Al Al3 1 0.50000000 0.80041700 0.00000000 1.0
Cr Cr4 1 0.00000000 0.08690500 0.00000000 1.0
Cr Cr5 1 0.50000000 0.58690500 0.00000000 1.0
B B6 1 0.50000000 0.03606800 0.50000000 1.0
B B7 1 0.00000000 0.47105700 0.00000000 1.0
B B8 1 0.00000000 0.53606800 0.50000000 1.0
B B9 1 0.50000000 0.97105700 0.00000000 1.0
Mo Mo10 1 0.50000000 0.41253000 0.50000000 1.0
Mo Mo11 1 0.00000000 0.91253000 0.50000000 1.0
|
[
[
1.5294615000000005,
2.1211671104811027,
2.2653145032020894
],
[
3.058923,
0.91950134314553,
4.06454243043214
],
[
3.058923,
0.26599448175723206,
1.1757958434998865
],
[
1.5294615000000003,
1.640770149549919,
0.14177890892464787
],
[
3.0589230000000005,
1.4417877290502998,
6.373245068195449
],
[
1.5294615000000005,
2.7930262290768844,
5.235184982633339
]
] |
[
[
3.058923,
0,
1.8730501303941095e-16
],
[
4.922061455644706e-16,
3.060750034603667,
-0.692418351147974
],
[
0,
0,
7.11104344
]
] |
[
13,
13,
24,
5,
5,
42
] |
[
1,
1,
1
] | -0.392762
| 0
| 0.038615
| 38
| 38
|
[
"Al",
"B",
"Cr",
"Mo"
] |
mp-776473
|
mp-776473
|
VOF3
|
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46281000
_cell_length_b 5.52763180
_cell_length_c 10.89258904
_cell_angle_alpha 91.75705130
_cell_angle_beta 91.67764443
_cell_angle_gamma 118.34329524
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 288.99053710
_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
V V0 1 0.95726900 0.94077600 0.02622700 1
V V1 1 0.97638900 0.95703500 0.52099200 1
V V2 1 0.46037800 0.47556600 0.77784900 1
V V3 1 0.52374100 0.54382400 0.27248300 1
O O4 1 0.77418800 0.69557000 0.59517800 1
O O5 1 0.75149500 0.68370400 0.10885200 1
O O6 1 0.74771600 0.81763800 0.35885500 1
O O7 1 0.25943700 0.33169800 0.88771000 1
F F8 1 0.17180400 0.83023600 0.95034000 1
F F9 1 0.21824900 0.87209700 0.45215000 1
F F10 1 0.22780000 0.15007200 0.14051700 1
F F11 1 0.25443700 0.17552100 0.64798400 1
F F12 1 0.32378000 0.66830300 0.70193100 1
F F13 1 0.30487500 0.64981300 0.19456500 1
F F14 1 0.70807600 0.35444300 0.78249600 1
F F15 1 0.68096800 0.32924000 0.27380000 1
F F16 1 0.72974300 0.80837100 0.86277000 1
F F17 1 0.81105000 0.16518200 0.02972600 1
F F18 1 0.84207000 0.19154500 0.53235100 1
F F19 1 0.27653400 0.35936500 0.38322500 1
|
# generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46281000
_cell_length_b 5.52763180
_cell_length_c 10.89258904
_cell_angle_alpha 91.75705130
_cell_angle_beta 91.67764443
_cell_angle_gamma 118.34329524
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 288.99053697
_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
V V0 1 0.95726900 0.94077600 0.02622700 1.0
V V1 1 0.97638900 0.95703500 0.52099200 1.0
V V2 1 0.46037800 0.47556600 0.77784900 1.0
V V3 1 0.52374100 0.54382400 0.27248300 1.0
O O4 1 0.77418800 0.69557000 0.59517800 1.0
O O5 1 0.75149500 0.68370400 0.10885200 1.0
O O6 1 0.74771600 0.81763800 0.35885500 1.0
O O7 1 0.25943700 0.33169800 0.88771000 1.0
F F8 1 0.17180400 0.83023600 0.95034000 1.0
F F9 1 0.21824900 0.87209700 0.45215000 1.0
F F10 1 0.22780000 0.15007200 0.14051700 1.0
F F11 1 0.25443700 0.17552100 0.64798400 1.0
F F12 1 0.32378000 0.66830300 0.70193100 1.0
F F13 1 0.30487500 0.64981300 0.19456500 1.0
F F14 1 0.70807600 0.35444300 0.78249600 1.0
F F15 1 0.68096800 0.32924000 0.27380000 1.0
F F16 1 0.72974300 0.80837100 0.86277000 1.0
F F17 1 0.81105000 0.16518200 0.02972600 1.0
F F18 1 0.84207000 0.19154500 0.53235100 1.0
F F19 1 0.27653400 0.35936500 0.38322500 1.0
|
[
[
2.7525656944978043,
4.5709748675229855,
-0.026864586295742912
],
[
2.8142029675991442,
4.6499729290924305,
5.356593692099689
],
[
1.2629738461777122,
2.310645928306458,
8.318559407506708
],
[
1.429422982230068,
2.6422929967981967,
2.7921128286558066
],
[
2.39783561583853,
3.3795855640481514,
6.24132396815364
],
[
2.3051329554901514,
3.3219318953979857,
0.9496151300751532
],
[
1.9322043641496665,
3.97268079620628,
3.65069955888499
],
[
0.544165253857328,
1.6116304217025512,
9.57175028525358
],
[
-1.2456820891806524,
4.033891053888294,
10.183473307756127
],
[
-1.1021797725264746,
4.237282274465116,
4.742371564016427
],
[
0.8491526135829546,
0.7291590562672832,
1.4687267185658344
],
[
0.9276632986257551,
0.8528088298622648,
6.987782892496092
],
[
0.010118748259860765,
3.2471026226117736,
7.480795871703977
],
[
-0.044476210212050546,
3.157264738460286,
1.9604238161627219
],
[
2.934117001729487,
1.722142194283708,
8.35009140726034
],
[
2.8523873696240067,
1.5996876678223804,
2.8176818752092125
],
[
1.8584388315010172,
3.927654962110453,
9.144083619240915
],
[
3.994226208227233,
0.8025744391514896,
0.16608548818032445
],
[
4.094265985181972,
0.9306650903080971,
5.631543860698057
],
[
0.564748950854531,
1.746056854413163,
4.0691790129565595
]
] |
[
[
5.460468416520842,
0,
-0.15993051077999648
],
[
-2.630351376009471,
4.8587281855861395,
-0.16948561498589088
],
[
0,
0,
10.89258904
]
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.688408
| 3.0655
| 0.025669
| 1
| 1
|
[
"F",
"O",
"V"
] |
mp-755974
|
mp-755974
|
Na2CuO2
|
# generated using pymatgen
data_Na2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67228678
_cell_length_b 5.67228678
_cell_length_c 5.67228678
_cell_angle_alpha 149.30956546
_cell_angle_beta 132.96451031
_cell_angle_gamma 57.21536923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CuO2
_chemical_formula_sum 'Na2 Cu1 O2'
_cell_volume 67.67740507
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18830100 0.68830100 0.50000000 1
Na Na1 1 0.81169900 0.31169900 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.36749900 0.36749900 0.00000000 1
O O4 1 0.63250100 0.63250100 0.00000000 1
|
# generated using pymatgen
data_Na2CuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00216200
_cell_length_b 4.52686000
_cell_length_c 9.95961400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CuO2
_chemical_formula_sum 'Na4 Cu2 O4'
_cell_volume 135.35481029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31169900 1.0
Na Na1 1 0.50000000 0.00000000 0.18830100 1.0
Na Na2 1 0.50000000 0.00000000 0.81169900 1.0
Na Na3 1 0.00000000 0.50000000 0.68830100 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.13250100 1.0
O O7 1 0.00000000 0.00000000 0.36749900 1.0
O O8 1 0.00000000 0.00000000 0.63250100 1.0
O O9 1 0.50000000 0.50000000 0.86749900 1.0
|
[
[
0.5000515195858775,
3.345124062921398,
1.8222291078909958
],
[
1.8993813851487773,
0.7760145154449647,
1.2492161330566378
],
[
-0.24784931738700963,
2.0605692891831815,
-0.9031834193063605
],
[
1.5176437116775736,
2.6066242719553028,
-0.14186753301860133
],
[
0.8817891930570808,
1.5145143064110607,
3.213312773966235
]
] |
[
[
2.895131539508674,
0,
-0.794474700439645
],
[
-0.4956986347740193,
4.121138578366363,
-1.806366838612721
],
[
0,
0,
5.67228678
]
] |
[
11,
11,
29,
8,
8
] |
[
1,
1,
1
] | -1.331715
| 0
| 0.054413
| 71
| 71
|
[
"Na",
"Cu",
"O"
] |
mp-754202
|
mp-754202
|
CsClO3
|
# generated using pymatgen
data_CsClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72617300
_cell_length_b 6.57345200
_cell_length_c 6.81280600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsClO3
_chemical_formula_sum 'Cs2 Cl2 O6'
_cell_volume 211.65529272
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00269600 0.00000000 0.48853900 1
Cs Cs1 1 0.99730400 0.50000000 0.98853900 1
Cl Cl2 1 0.46927100 0.00000000 0.02997600 1
Cl Cl3 1 0.53072900 0.50000000 0.52997600 1
O O4 1 0.52035600 0.81571600 0.15736700 1
O O5 1 0.52035600 0.18428400 0.15736700 1
O O6 1 0.84328800 0.50000000 0.47975400 1
O O7 1 0.47964400 0.68428400 0.65736700 1
O O8 1 0.47964400 0.31571600 0.65736700 1
O O9 1 0.15671200 0.00000000 0.97975400 1
|
# generated using pymatgen
data_CsClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72617300
_cell_length_b 6.57345200
_cell_length_c 6.81280600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsClO3
_chemical_formula_sum 'Cs2 Cl2 O6'
_cell_volume 211.65529272
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00269600 0.00000000 0.51146100 1.0
Cs Cs1 1 0.99730400 0.50000000 0.01146100 1.0
Cl Cl2 1 0.46927100 0.00000000 0.97002400 1.0
Cl Cl3 1 0.53072900 0.50000000 0.47002400 1.0
O O4 1 0.52035600 0.81571600 0.84263300 1.0
O O5 1 0.52035600 0.18428400 0.84263300 1.0
O O6 1 0.84328800 0.50000000 0.52024600 1.0
O O7 1 0.47964400 0.68428400 0.34263300 1.0
O O8 1 0.47964400 0.31571600 0.34263300 1.0
O O9 1 0.15671200 0.00000000 0.02024600 1.0
|
[
[
0.012741762408,
0,
3.328321430434
],
[
4.713431237592,
3.286726,
6.734724430434
],
[
2.217855929883,
0,
0.20422067265600014
],
[
2.508317070117,
3.286726,
3.6106236726560006
],
[
2.459292477588,
5.362069971632,
1.0721108418020004
],
[
2.4592924775880003,
1.211382028368,
1.0721108418020002
],
[
3.985524976824,
3.286726,
3.2684709297240007
],
[
2.266880522412,
4.498108028368,
4.478513841802001
],
[
2.2668805224120003,
2.075343971632,
4.478513841802001
],
[
0.740648023176,
0,
6.674873929724
]
] |
[
[
4.726173,
0,
2.893946318333322e-16
],
[
-4.0250784755743834e-16,
6.573452,
4.0250784755743834e-16
],
[
0,
0,
6.812806
]
] |
[
55,
55,
17,
17,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.150107
| 5.4663
| 0.070907
| 31
| 31
|
[
"Cl",
"Cs",
"O"
] |
mp-2681
|
mp-2681
|
Ho5Sb3
|
# generated using pymatgen
data_Ho5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94411405
_cell_length_b 8.94411405
_cell_length_c 6.27843300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000039
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Sb3
_chemical_formula_sum 'Ho10 Sb6'
_cell_volume 434.96724239
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Ho Ho1 1 0.66666700 0.33333300 0.50000000 1
Ho Ho2 1 0.66666700 0.33333300 0.00000000 1
Ho Ho3 1 0.33333300 0.66666700 0.50000000 1
Ho Ho4 1 0.75351700 0.00000000 0.75000000 1
Ho Ho5 1 0.75351700 0.75351700 0.25000000 1
Ho Ho6 1 0.00000000 0.24648300 0.25000000 1
Ho Ho7 1 0.00000000 0.75351700 0.75000000 1
Ho Ho8 1 0.24648300 0.24648300 0.75000000 1
Ho Ho9 1 0.24648300 0.00000000 0.25000000 1
Sb Sb10 1 0.38890200 0.00000000 0.75000000 1
Sb Sb11 1 0.38890200 0.38890200 0.25000000 1
Sb Sb12 1 0.00000000 0.61109800 0.25000000 1
Sb Sb13 1 0.00000000 0.38890200 0.75000000 1
Sb Sb14 1 0.61109800 0.61109800 0.75000000 1
Sb Sb15 1 0.61109800 0.00000000 0.25000000 1
|
# generated using pymatgen
data_Ho5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94411405
_cell_length_b 8.94411405
_cell_length_c 6.27843300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Sb3
_chemical_formula_sum 'Ho10 Sb6'
_cell_volume 434.96724379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.50000000 1.0
Ho Ho2 1 0.66666667 0.33333333 0.00000000 1.0
Ho Ho3 1 0.33333333 0.66666667 0.50000000 1.0
Ho Ho4 1 0.75351700 0.00000000 0.75000000 1.0
Ho Ho5 1 0.75351700 0.75351700 0.25000000 1.0
Ho Ho6 1 0.00000000 0.24648300 0.25000000 1.0
Ho Ho7 1 0.00000000 0.75351700 0.75000000 1.0
Ho Ho8 1 0.24648300 0.24648300 0.75000000 1.0
Ho Ho9 1 0.24648300 0.00000000 0.25000000 1.0
Sb Sb10 1 0.38890200 0.00000000 0.75000000 1.0
Sb Sb11 1 0.38890200 0.38890200 0.25000000 1.0
Sb Sb12 1 0.00000000 0.61109800 0.25000000 1.0
Sb Sb13 1 0.00000000 0.38890200 0.75000000 1.0
Sb Sb14 1 0.61109800 0.61109800 0.75000000 1.0
Sb Sb15 1 0.61109800 0.00000000 0.25000000 1.0
|
[
[
1.9770294732262867e-15,
5.163886634136663,
3.5149461450486735e-8
],
[
3.1392165000000007,
2.581943317068331,
4.472057042574732
],
[
6.278433000000001,
2.581943317068331,
4.472057042574732
],
[
3.1392165000000016,
5.163886634136663,
3.5149461450486735e-8
],
[
1.5696082500000013,
1.9092154038628606,
1.1022860446886937
],
[
4.708824750000001,
1.9092154038628606,
-1.1022860186974566
],
[
4.7088247500000024,
7.745829951204994,
-2.2674849088896587
],
[
1.5696082500000006,
2.567881032677549e-16,
6.739541986613849
],
[
1.5696082500000021,
5.836614547342133,
-3.36977095357835
],
[
4.7088247500000024,
5.836614547342133,
3.3697710330354997
],
[
1.5696082500000017,
4.733461191521469,
2.7328651360830984
],
[
4.708824750000002,
4.733461191521469,
-2.7328650716438005
],
[
4.70882475,
1.5685845699162513e-16,
5.4657302077269
],
[
1.5696082500000028,
7.745829951204994,
-0.9936731300027085
],
[
1.569608250000001,
3.0123687596835245,
-1.7391919006320051
],
[
4.708824750000001,
3.0123687596835245,
1.7391919416410946
]
] |
[
[
6.278433,
0,
3.8444314385555567e-16
],
[
2.9655442098394302e-15,
7.745829951204994,
-4.472056972275809
],
[
0,
0,
8.94411405
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.97421
| 0
| 0
| 193
| 193
|
[
"Ho",
"Sb"
] |
mp-755432
|
mp-755432
|
LiMn7O12
|
# generated using pymatgen
data_LiMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43458964
_cell_length_b 6.43468548
_cell_length_c 6.43465836
_cell_angle_alpha 109.45339074
_cell_angle_beta 109.46866652
_cell_angle_gamma 109.48992740
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn7O12
_chemical_formula_sum 'Li1 Mn7 O12'
_cell_volume 205.09767551
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000200 0.00000100 1
Mn Mn1 1 0.49999800 0.00000100 0.00000200 1
Mn Mn2 1 0.50000400 0.49999200 0.99999500 1
Mn Mn3 1 0.49999800 0.99998800 0.49999700 1
Mn Mn4 1 0.99999700 0.50000100 0.00000100 1
Mn Mn5 1 0.00000100 0.00000500 0.49999700 1
Mn Mn6 1 0.50000100 0.49999900 0.49999500 1
Mn Mn7 1 0.99999800 0.50000200 0.50000500 1
O O8 1 0.81766700 0.12866900 0.31099200 1
O O9 1 0.87135300 0.68902600 0.18232500 1
O O10 1 0.49330000 0.31097400 0.18232200 1
O O11 1 0.31096400 0.18230600 0.49327700 1
O O12 1 0.68903600 0.18230500 0.87135400 1
O O13 1 0.81766500 0.50668500 0.68902400 1
O O14 1 0.18233300 0.49331800 0.31097900 1
O O15 1 0.31096200 0.81769600 0.12864700 1
O O16 1 0.68904100 0.81769600 0.50672600 1
O O17 1 0.12864900 0.31097600 0.81767600 1
O O18 1 0.50670200 0.68902600 0.81767800 1
O O19 1 0.18233200 0.87133300 0.68900900 1
|
# generated using pymatgen
data_LiMn7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43013867
_cell_length_b 7.43013867
_cell_length_c 7.43013867
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn7O12
_chemical_formula_sum 'Li2 Mn14 O24'
_cell_volume 410.19537260
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn11 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn12 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn13 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn14 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.00000000 0.31099550 0.18232850 1.0
O O17 1 0.68232850 0.50000000 0.81099550 1.0
O O18 1 0.68232850 0.50000000 0.18900450 1.0
O O19 1 0.81099550 0.68232850 0.50000000 1.0
O O20 1 0.18900450 0.68232850 0.50000000 1.0
O O21 1 0.00000000 0.68900450 0.18232850 1.0
O O22 1 0.50000000 0.81099550 0.31767150 1.0
O O23 1 0.31099550 0.81767150 0.00000000 1.0
O O24 1 0.68900450 0.81767150 0.00000000 1.0
O O25 1 0.81767150 0.00000000 0.68900450 1.0
O O26 1 0.81767150 0.00000000 0.31099550 1.0
O O27 1 0.50000000 0.18900450 0.31767150 1.0
O O28 1 0.50000000 0.81099550 0.68232850 1.0
O O29 1 0.18232850 0.00000000 0.31099550 1.0
O O30 1 0.18232850 0.00000000 0.68900450 1.0
O O31 1 0.31099550 0.18232850 0.00000000 1.0
O O32 1 0.68900450 0.18232850 0.00000000 1.0
O O33 1 0.50000000 0.18900450 0.68232850 1.0
O O34 1 0.00000000 0.31099550 0.81767150 1.0
O O35 1 0.81099550 0.31767150 0.50000000 1.0
O O36 1 0.18900450 0.31767150 0.50000000 1.0
O O37 1 0.31767150 0.50000000 0.18900450 1.0
O O38 1 0.31767150 0.50000000 0.81099550 1.0
O O39 1 0.00000000 0.68900450 0.81767150 1.0
|
[
[
6.067450707551398,
0.000005253309335060994,
4.291485026067136
],
[
3.034491322116813,
5.253304081751658,
-1.0726984449476062
],
[
-1.5164402557695809,
2.6266389076024916,
2.1439105643954535
],
[
1.5172957110524015,
2.626607387746481,
-2.144967652653421
],
[
4.55097404856401,
2.626654667530497,
3.2180299771262177
],
[
1.5172441507428753,
2.626696694005177,
1.0723099742271702
],
[
3.0337481094467997,
0.00002101323734022319,
-1.0715297832389823
],
[
0.00074928167086187,
5.253293575132988,
-0.0011579378876223735
],
[
1.7005472172262779,
4.295510217164668,
0.0281829675849778
],
[
3.424406645704109,
2.661857093384741,
1.5934305230872983
],
[
4.571032110205104,
0.6758487525742668,
-0.02754827630768466
],
[
0.9847244649494965,
3.619682477827741,
2.6962634875059623
],
[
-0.16254731892489752,
1.6335217910465507,
4.318173946180368
],
[
-0.5930982215503176,
4.295426164215307,
-1.5941166528648167
],
[
3.6275804432479384,
0.9578831708456863,
3.738706589549963
],
[
3.1970416755421343,
3.6197875440144425,
-2.1735754265122917
],
[
2.049760789707509,
1.633621603923917,
-0.5516263618175512
],
[
-0.3899153220462557,
2.591457494985588,
0.5511915880635536
],
[
-1.5365316861280587,
4.577460582486726,
2.172176825825785
],
[
1.3339441064315745,
0.9578043712056609,
2.1164198397969547
]
] |
[
[
6.06745980797059,
0,
-2.143098175565617
],
[
-3.032959383893545,
5.253309335060993,
-2.146875784095565
],
[
0,
0,
6.434589640000001
]
] |
[
3,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.941053
| 0
| 0.062834
| 204
| 204
|
[
"Li",
"Mn",
"O"
] |
mp-567375
|
mp-567375
|
Ce(AsPd)2
|
# generated using pymatgen
data_Ce(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17376931
_cell_length_b 6.17376931
_cell_length_c 6.17376931
_cell_angle_alpha 139.96476920
_cell_angle_beta 139.96476920
_cell_angle_gamma 57.90679543
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AsPd)2
_chemical_formula_sum 'Ce1 As2 Pd2'
_cell_volume 96.50788031
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
As As1 1 0.61694400 0.61694400 0.00000000 1
As As2 1 0.38305600 0.38305600 0.00000000 1
Pd Pd3 1 0.25000000 0.75000000 0.50000000 1
Pd Pd4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Ce(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22667400
_cell_length_b 4.22667400
_cell_length_c 10.80426600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AsPd)2
_chemical_formula_sum 'Ce2 As4 Pd4'
_cell_volume 193.01576058
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.50000000 0.50000000 0.88305600 1.0
As As3 1 0.00000000 0.00000000 0.61694400 1.0
As As4 1 0.00000000 0.00000000 0.38305600 1.0
As As5 1 0.50000000 0.50000000 0.11694400 1.0
Pd Pd6 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd8 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.124892930195066,
2.4284109187096496,
-0.3412539995164114
],
[
1.319330419404032,
1.5077825100450664,
3.6213659339787756
],
[
0.5975026456678345,
2.9521450715660373,
1.6400559671750345
],
[
2.8467207039312634,
0.984048357188679,
1.64005596728733
]
] |
[
[
3.9713297330629778,
0,
-1.4468286876565222
],
[
-0.5271063834638798,
3.9361934287547165,
-1.4468286878811132
],
[
0,
0,
6.173769310000001
]
] |
[
58,
33,
33,
46,
46
] |
[
1,
1,
1
] | -0.829512
| 0
| 0.017965
| 139
| 139
|
[
"As",
"Ce",
"Pd"
] |
mp-540943
|
mp-540943
|
SeBr
|
# generated using pymatgen
data_SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.24108700
_cell_length_b 5.31824600
_cell_length_c 7.70196480
_cell_angle_alpha 84.43714148
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SeBr
_chemical_formula_sum 'Se8 Br8'
_cell_volume 621.34918069
_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
Se Se0 1 0.86223700 0.95442600 0.39828100 1
Se Se1 1 0.36223700 0.54557400 0.60171900 1
Se Se2 1 0.13776300 0.04557400 0.60171900 1
Se Se3 1 0.63776300 0.45442600 0.39828100 1
Se Se4 1 0.94865600 0.18796200 0.21044600 1
Se Se5 1 0.44865600 0.31203800 0.78955400 1
Se Se6 1 0.05134400 0.81203800 0.78955400 1
Se Se7 1 0.55134400 0.68796200 0.21044600 1
Br Br8 1 0.86012600 0.15988900 0.66572700 1
Br Br9 1 0.36012600 0.34011100 0.33427300 1
Br Br10 1 0.13987400 0.84011100 0.33427300 1
Br Br11 1 0.63987400 0.65988900 0.66572700 1
Br Br12 1 0.85650400 0.50892600 0.05459200 1
Br Br13 1 0.35650400 0.99107400 0.94540800 1
Br Br14 1 0.14349600 0.49107400 0.94540800 1
Br Br15 1 0.64349600 0.00892600 0.05459200 1
|
# generated using pymatgen
data_SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31824600
_cell_length_b 15.24108700
_cell_length_c 7.70196480
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.56285852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SeBr
_chemical_formula_sum 'Se8 Br8'
_cell_volume 621.34918047
_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
Se Se0 1 0.04557400 0.86223700 0.39828100 1.0
Se Se1 1 0.45442600 0.36223700 0.60171900 1.0
Se Se2 1 0.95442600 0.13776300 0.60171900 1.0
Se Se3 1 0.54557400 0.63776300 0.39828100 1.0
Se Se4 1 0.81203800 0.94865600 0.21044600 1.0
Se Se5 1 0.68796200 0.44865600 0.78955400 1.0
Se Se6 1 0.18796200 0.05134400 0.78955400 1.0
Se Se7 1 0.31203800 0.55134400 0.21044600 1.0
Br Br8 1 0.84011100 0.86012600 0.66572700 1.0
Br Br9 1 0.65988900 0.36012600 0.33427300 1.0
Br Br10 1 0.15988900 0.13987400 0.33427300 1.0
Br Br11 1 0.34011100 0.63987400 0.66572700 1.0
Br Br12 1 0.49107400 0.85650400 0.05459200 1.0
Br Br13 1 0.00892600 0.35650400 0.94540800 1.0
Br Br14 1 0.50892600 0.14349600 0.94540800 1.0
Br Br15 1 0.99107400 0.64349600 0.05459200 1.0
|
[
[
-0.05498723229425956,
3.0530994743343336,
2.0996578683809997
],
[
1.9674992327781915,
4.61259252285944,
9.720201368381002
],
[
4.626622232778192,
4.61259252285944,
13.141429131619
],
[
2.604135767705741,
3.0530994743343336,
5.520885631619001
],
[
4.161496546943842,
1.613214218041441,
0.7825383709280013
],
[
3.069261453540091,
6.052477779152333,
8.403081870928002
],
[
0.41013845354009,
6.0524777791523325,
14.458548629072
],
[
1.502373546943842,
1.613214218041441,
6.838005129072001
],
[
3.9708778644311673,
5.103258136215819,
2.1318318030380015
],
[
3.259880136052765,
2.5624338609779547,
9.752375303038
],
[
0.6007571360527653,
2.5624338609779542,
13.109255196962
],
[
1.3117548644311672,
5.103258136215819,
5.488711696962
],
[
2.570893348518419,
0.41848545751080246,
2.1870350201519995
],
[
-0.6583813480344872,
7.247206539682972,
9.807578520152001
],
[
2.0007416519655137,
7.247206539682972,
13.054051979848
],
[
5.230016348518419,
0.41848545751080257,
5.433508479848001
]
] |
[
[
5.318246,
0,
3.2564864704891077e-16
],
[
-0.7466109995160677,
7.665691997193774,
4.716093269732793e-16
],
[
0,
0,
15.241087
]
] |
[
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.357329
| 1.8382
| 0.061527
| 14
| 14
|
[
"Br",
"Se"
] |
mp-1186570
|
mp-1186570
|
PrDyIn2
|
# generated using pymatgen
data_PrDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42994368
_cell_length_b 5.42994368
_cell_length_c 5.42994368
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrDyIn2
_chemical_formula_sum 'Pr1 Dy1 In2'
_cell_volume 113.20639955
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67910000
_cell_length_b 7.67910000
_cell_length_c 7.67910000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrDyIn2
_chemical_formula_sum 'Pr4 Dy4 In8'
_cell_volume 452.82559733
_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 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1349794453325077,
2.2167652246750564,
5.429943680000001
],
[
4.7024691679987605,
3.3251478370125853,
8.144915520000001
],
[
1.567489722666253,
1.108382612337527,
2.7149718399999996
]
] |
[
[
4.7024691679987605,
0,
2.7149718400000005
],
[
1.5674897226662536,
4.433530449350115,
2.7149718400000005
],
[
0,
0,
5.42994368
]
] |
[
59,
66,
49,
49
] |
[
1,
1,
1
] | -0.46807
| 0
| 0.000261
| 225
| 225
|
[
"Dy",
"In",
"Pr"
] |
mp-862918
|
mp-862918
|
PmHoMg2
|
# generated using pymatgen
data_PmHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40088442
_cell_length_b 5.40088442
_cell_length_c 5.40088442
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHoMg2
_chemical_formula_sum 'Pm1 Ho1 Mg2'
_cell_volume 111.39857954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63800400
_cell_length_b 7.63800400
_cell_length_c 7.63800400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHoMg2
_chemical_formula_sum 'Pm4 Ho4 Mg8'
_cell_volume 445.59431737
_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
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.118202073749057,
2.2049018314579114,
5.40088442
],
[
4.677303110623584,
3.307352747186868,
8.10132663
],
[
1.5591010368745275,
1.1024509157289546,
2.700442209999999
]
] |
[
[
4.677303110623584,
0,
2.70044221
],
[
1.559101036874528,
4.409803662915825,
2.7004422100000003
],
[
0,
0,
5.40088442
]
] |
[
61,
67,
12,
12
] |
[
1,
1,
1
] | -0.090486
| 0
| 0
| 225
| 225
|
[
"Pm",
"Ho",
"Mg"
] |
mp-1183398
|
mp-1183398
|
BaYb3
|
# generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69938000
_cell_length_b 5.69938000
_cell_length_c 5.69938000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYb3
_chemical_formula_sum 'Ba1 Yb3'
_cell_volume 185.13257517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69938000
_cell_length_b 5.69938000
_cell_length_c 5.69938000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYb3
_chemical_formula_sum 'Ba1 Yb3'
_cell_volume 185.13257517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.7449318685311103e-16,
2.84969,
2.84969
],
[
2.84969,
0,
2.84969
],
[
2.84969,
2.84969,
3.4898637370622205e-16
]
] |
[
[
5.69938,
0,
3.4898637370622205e-16
],
[
-3.4898637370622205e-16,
5.69938,
3.4898637370622205e-16
],
[
0,
0,
5.69938
]
] |
[
56,
70,
70,
70
] |
[
1,
1,
1
] | 0.033255
| 0
| 0.033255
| 221
| 221
|
[
"Ba",
"Yb"
] |
mp-1223909
|
mp-1223909
|
In2AgTe3I
|
# generated using pymatgen
data_In2AgTe3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84596154
_cell_length_b 7.84596154
_cell_length_c 8.08261556
_cell_angle_alpha 81.97912092
_cell_angle_beta 81.97912092
_cell_angle_gamma 33.65942244
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2AgTe3I
_chemical_formula_sum 'In2 Ag1 Te3 I1'
_cell_volume 272.82841359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56281500 0.56281500 0.81262600 1
In In1 1 0.81090000 0.81090000 0.06281800 1
Ag Ag2 1 0.30873400 0.30873400 0.55257900 1
Te Te3 1 0.00566000 0.00566000 0.01948300 1
Te Te4 1 0.24215000 0.24215000 0.24812500 1
Te Te5 1 0.75245700 0.75245700 0.74199500 1
I I6 1 0.50478400 0.50478400 0.49987300 1
|
# generated using pymatgen
data_In2AgTe3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.01982999
_cell_length_b 4.54325400
_cell_length_c 8.08261556
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.38231590
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2AgTe3I
_chemical_formula_sum 'In4 Ag2 Te6 I2'
_cell_volume 545.65682667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56281500 0.00000000 0.18737400 1.0
In In1 1 0.81090000 0.00000000 0.93718200 1.0
In In2 1 0.06281500 0.50000000 0.18737400 1.0
In In3 1 0.31090000 0.50000000 0.93718200 1.0
Ag Ag4 1 0.80873400 0.50000000 0.44742100 1.0
Ag Ag5 1 0.30873400 0.00000000 0.44742100 1.0
Te Te6 1 0.50566000 0.50000000 0.98051700 1.0
Te Te7 1 0.74215000 0.50000000 0.75187500 1.0
Te Te8 1 0.75245700 0.00000000 0.25800500 1.0
Te Te9 1 0.00566000 0.00000000 0.98051700 1.0
Te Te10 1 0.24215000 0.00000000 0.75187500 1.0
Te Te11 1 0.25245700 0.50000000 0.25800500 1.0
I I12 1 0.50478400 0.00000000 0.50012700 1.0
I I13 1 0.00478400 0.50000000 0.50012700 1.0
|
[
[
2.780477913564936e-15,
6.496297505056608,
5.610902480178597
],
[
1.2212169886012817e-15,
2.8099085243231237,
0.09368869079730008
],
[
2.2716269990231353,
2.842093938726528,
4.047495991623811
],
[
2.271626999023137,
7.345585298328359,
-0.9249115502928468
],
[
2.2716269990231357,
3.8314908143665645,
1.440921952338572
],
[
1.4545475270773423e-15,
3.6783351974432508,
5.455251053402717
],
[
2.884520804536252e-15,
7.3586021141258575,
2.9559780874553905
]
] |
[
[
4.543253998046269,
0,
2.7819407332103893e-16
],
[
-2.2716269990231313,
7.429689382134117,
-1.0947780366228983
],
[
0,
0,
8.08261556
]
] |
[
49,
49,
47,
52,
52,
52,
53
] |
[
1,
1,
1
] | -0.55938
| 0.4591
| 0.024005
| 8
| 8
|
[
"Ag",
"I",
"In",
"Te"
] |
mp-754657
|
mp-754657
|
HfMnO3
|
# generated using pymatgen
data_HfMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41102000
_cell_length_b 5.60651500
_cell_length_c 7.90669700
_cell_angle_alpha 89.99998253
_cell_angle_beta 89.99993200
_cell_angle_gamma 90.00065527
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnO3
_chemical_formula_sum 'Hf4 Mn4 O12'
_cell_volume 239.86518853
_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 0.00000100 0.50000100 0.99999900 1
Hf Hf1 1 0.00000100 0.50000000 0.50000000 1
Hf Hf2 1 0.50000200 0.00000000 0.00000000 1
Hf Hf3 1 0.50000200 0.00000100 0.50000000 1
Mn Mn4 1 0.49141900 0.45508300 0.75000700 1
Mn Mn5 1 0.50855200 0.54491300 0.24999600 1
Mn Mn6 1 0.00840800 0.95529000 0.75000200 1
Mn Mn7 1 0.99159800 0.04470500 0.24999800 1
O O8 1 0.12374600 0.43885000 0.24999900 1
O O9 1 0.37624700 0.93885600 0.25000000 1
O O10 1 0.62375500 0.06114500 0.75000000 1
O O11 1 0.87625800 0.56115300 0.75000000 1
O O12 1 0.18178400 0.18655200 0.56627300 1
O O13 1 0.18178500 0.18655400 0.93372700 1
O O14 1 0.31821000 0.68656600 0.56627300 1
O O15 1 0.31821100 0.68656600 0.93372500 1
O O16 1 0.68179300 0.31343500 0.06627400 1
O O17 1 0.68179300 0.31343500 0.43372500 1
O O18 1 0.81821800 0.81344700 0.06627400 1
O O19 1 0.81821900 0.81344700 0.43372700 1
|
# generated using pymatgen
data_HfMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41102000
_cell_length_b 5.60651500
_cell_length_c 7.90669700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMnO3
_chemical_formula_sum 'Hf4 Mn4 O12'
_cell_volume 239.86518854
_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 0.00000000 0.50000000 0.50000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.49141750 0.45508250 0.25000000 1.0
Mn Mn5 1 0.50858250 0.54491750 0.75000000 1.0
Mn Mn6 1 0.00858250 0.95508250 0.25000000 1.0
Mn Mn7 1 0.99141750 0.04491750 0.75000000 1.0
O O8 1 0.12374450 0.43884950 0.75000000 1.0
O O9 1 0.37625550 0.93884950 0.75000000 1.0
O O10 1 0.62374450 0.06115050 0.25000000 1.0
O O11 1 0.87625550 0.56115050 0.25000000 1.0
O O12 1 0.18178250 0.18655150 0.06627350 1.0
O O13 1 0.18178250 0.18655150 0.43372650 1.0
O O14 1 0.31821750 0.68655150 0.06627350 1.0
O O15 1 0.31821750 0.68655150 0.43372650 1.0
O O16 1 0.68178250 0.31344850 0.56627350 1.0
O O17 1 0.68178250 0.31344850 0.93372650 1.0
O O18 1 0.81821750 0.81344850 0.56627350 1.0
O O19 1 0.81821750 0.81344850 0.93372650 1.0
|
[
[
5.411046648829278,
2.8032631063315407,
0.000013473878184500376
],
[
5.411046648765159,
2.803257499816541,
3.953354067182893
],
[
2.7054991779580946,
0,
0.000003210951062692787
],
[
2.705499178022214,
0.000005606514999633081,
3.9533517109493532
],
[
2.7519711423479496,
2.5514296655780218,
1.9766213912375492
],
[
2.659269896549702,
3.0550629079950613,
5.930056601315341
],
[
5.365585396627832,
5.355847713999487,
1.9766631714919654
],
[
0.045466256505699326,
0.2506392530585969,
5.930038540928869
],
[
4.741456057953439,
2.460419107588978,
5.930035533732954
],
[
3.3752001571080896,
5.263710246495518,
5.9300251507440045
],
[
2.03587314049016,
0.34281035965256484,
1.9766765616922592
],
[
0.6696064177330486,
3.1461127115891028,
1.9766740853840474
],
[
4.427395101952386,
1.0459065862115506,
3.4293529053367346
],
[
4.4273896910606245,
1.04591779924155,
0.5240054658888942
],
[
3.6892233481195507,
3.8492425772380865,
3.42935117445638
],
[
3.6892179370995497,
3.8492425772380865,
0.5240195484059588
],
[
1.7218445384586991,
1.7572780289099952,
7.382690070714462
],
[
1.7218445384586991,
1.7572780289099952,
4.477366351367462
],
[
0.9836781955176243,
4.560602806906532,
7.382688339843948
],
[
0.9836727844976241,
4.560602806906532,
4.477348807096526
]
] |
[
[
5.4110199999961885,
0,
0.000006421927813096825
],
[
0.00006411957794074299,
5.606514999633082,
-0.0000017094769965936417
],
[
0,
0,
7.906697
]
] |
[
72,
72,
72,
72,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.171712
| 3.0309
| 0.031855
| 62
| 62
|
[
"Hf",
"Mn",
"O"
] |
mp-1640785
|
mp-1640785
|
CaLaCrNiO6
|
# generated using pymatgen
data_CaLaCrNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47014820
_cell_length_b 5.54912819
_cell_length_c 7.65036325
_cell_angle_alpha 90.00403739
_cell_angle_beta 89.96548981
_cell_angle_gamma 90.02977489
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaCrNiO6
_chemical_formula_sum 'Ca2 La2 Cr2 Ni2 O12'
_cell_volume 232.22328725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48891100 0.45316200 0.75022200 1
Ca Ca1 1 0.98902300 0.04688900 0.25031700 1
La La2 1 0.00850100 0.96341700 0.74900500 1
La La3 1 0.50865100 0.53650500 0.24916000 1
Cr Cr4 1 0.00129700 0.49881400 0.99899300 1
Cr Cr5 1 0.50129100 0.00114000 0.49895500 1
Ni Ni6 1 0.00086700 0.50018000 0.50044600 1
Ni Ni7 1 0.50084300 0.99988600 0.00043700 1
O O8 1 0.07136300 0.47926900 0.23681200 1
O O9 1 0.57144900 0.02083200 0.73671500 1
O O10 1 0.20465700 0.22200200 0.95905300 1
O O11 1 0.70451700 0.27789400 0.45912600 1
O O12 1 0.22622700 0.20511600 0.53918300 1
O O13 1 0.72643800 0.29493500 0.03922500 1
O O14 1 0.27671000 0.69789300 0.95771700 1
O O15 1 0.77688600 0.80213800 0.45770500 1
O O16 1 0.30203500 0.72058100 0.54465100 1
O O17 1 0.80187100 0.77943900 0.04476900 1
O O18 1 0.41917200 0.98253500 0.26378900 1
O O19 1 0.91928500 0.51737200 0.76371700 1
|
# generated using pymatgen
data_CaLaCrNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47014820
_cell_length_b 5.54912819
_cell_length_c 9.40749655
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.58828817
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaCrNiO6
_chemical_formula_sum 'Ca2 La2 Cr2 Ni2 O12'
_cell_volume 232.22331906
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26131100 0.70313650 0.75022200 1.0
Ca Ca1 1 0.26131100 0.29686350 0.25022200 1.0
La La2 1 0.74050400 0.21339150 0.74900500 1.0
La La3 1 0.74050400 0.78660850 0.24900500 1.0
Cr Cr4 1 0.99769600 0.74878850 0.99899300 1.0
Cr Cr5 1 0.99769600 0.25121150 0.49899300 1.0
Ni Ni6 1 0.49957900 0.75015450 0.50044600 1.0
Ni Ni7 1 0.49957900 0.24984550 0.00044600 1.0
O O8 1 0.16544900 0.72924350 0.23681200 1.0
O O9 1 0.16544900 0.27075650 0.73681200 1.0
O O10 1 0.75439600 0.47197650 0.95905300 1.0
O O11 1 0.75439600 0.52802350 0.45905300 1.0
O O12 1 0.31295600 0.45509050 0.53918300 1.0
O O13 1 0.31295600 0.54490950 0.03918300 1.0
O O14 1 0.68100700 0.94786750 0.95771700 1.0
O O15 1 0.68100700 0.05213250 0.45771700 1.0
O O16 1 0.24261600 0.97055550 0.54465100 1.0
O O17 1 0.24261600 0.02944450 0.04465100 1.0
O O18 1 0.84461700 0.23250950 0.26378900 1.0
O O19 1 0.84461700 0.76749050 0.76378900 1.0
|
[
[
2.797038749633803,
2.514653683099295,
1.9127535444289283
],
[
0.0601810093731091,
0.2601930359272023,
5.735401773629815
],
[
5.426423479579971,
5.346123698391466,
1.9238463938357764
],
[
2.6892983615905304,
2.977134610252376,
5.74602740570734
],
[
5.464490746805838,
2.7679824483992297,
0.011189450467560728
],
[
2.7280149309994526,
0.006326005266843196,
3.8348198268259983
],
[
5.466846848938267,
2.775562556464587,
3.8252570485501725
],
[
2.733345420635459,
5.548494826528751,
7.649055622670688
],
[
5.08116305493901,
2.6595247528374313,
5.841912469508148
],
[
2.344297124677413,
0.11559942256041882,
2.0156460067683923
],
[
4.351283428889778,
1.2319173870611606,
0.3159666962903433
],
[
1.617136809061052,
1.5420692172141428,
4.138964781125253
],
[
4.233243663182459,
1.1382148213279024,
3.528047043272373
],
[
1.4972748494951926,
1.6366318976985947,
7.351294399160613
],
[
3.9585151341055376,
3.8726971874499987,
0.3261362688015131
],
[
1.222779372646824,
4.451165976083392,
4.149802500526461
],
[
3.82004907645361,
3.9985957905150324,
3.4861666467696435
],
[
1.0860422925582764,
4.325206332616661,
7.30882170410816
],
[
3.1800477819860675,
5.452211916541912,
5.63457946175208
],
[
0.44301476346627,
2.8709631551905246,
1.8081190209486815
]
] |
[
[
5.470147207755912,
0,
0.0032947599962915176
],
[
0.0028834795703124297,
5.549127427055435,
0.00039102347214503504
],
[
0,
0,
7.65036325
]
] |
[
20,
20,
57,
57,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.545019
| 0.6704
| 0.070265
| 7
| 7
|
[
"Ca",
"Cr",
"La",
"Ni",
"O"
] |
mp-1211045
|
mp-1211045
|
LiGd2RuO6
|
# generated using pymatgen
data_LiGd2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77609600
_cell_length_b 5.38659000
_cell_length_c 9.34575216
_cell_angle_alpha 55.33564644
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGd2RuO6
_chemical_formula_sum 'Li2 Gd4 Ru2 O12'
_cell_volume 239.16491180
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Gd Gd2 1 0.07695800 0.73084200 0.75178400 1
Gd Gd3 1 0.92304200 0.26915800 0.24821600 1
Gd Gd4 1 0.57695800 0.26915800 0.74821600 1
Gd Gd5 1 0.42304200 0.73084200 0.25178400 1
Ru Ru6 1 0.50000000 0.00000000 0.50000000 1
Ru Ru7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.46188100 0.86654200 0.74472400 1
O O9 1 0.53811900 0.13345800 0.25527600 1
O O10 1 0.96188100 0.13345800 0.75527600 1
O O11 1 0.03811900 0.86654200 0.24472400 1
O O12 1 0.31978400 0.64279900 0.55343100 1
O O13 1 0.68021600 0.35720100 0.44656900 1
O O14 1 0.81978400 0.35720100 0.94656900 1
O O15 1 0.18021600 0.64279900 0.05343100 1
O O16 1 0.79443900 0.76706300 0.55948300 1
O O17 1 0.20556100 0.23293700 0.44051700 1
O O18 1 0.29443900 0.23293700 0.94051700 1
O O19 1 0.70556100 0.76706300 0.05948300 1
|
# generated using pymatgen
data_LiGd2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38659000
_cell_length_b 5.77609600
_cell_length_c 9.34575216
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.66435356
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGd2RuO6
_chemical_formula_sum 'Li2 Gd4 Ru2 O12'
_cell_volume 239.16491183
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd2 1 0.26915800 0.92304200 0.75178400 1.0
Gd Gd3 1 0.73084200 0.07695800 0.24821600 1.0
Gd Gd4 1 0.73084200 0.42304200 0.74821600 1.0
Gd Gd5 1 0.26915800 0.57695800 0.25178400 1.0
Ru Ru6 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.13345800 0.53811900 0.74472400 1.0
O O9 1 0.86654200 0.46188100 0.25527600 1.0
O O10 1 0.86654200 0.03811900 0.75527600 1.0
O O11 1 0.13345800 0.96188100 0.24472400 1.0
O O12 1 0.35720100 0.68021600 0.55343100 1.0
O O13 1 0.64279900 0.31978400 0.44656900 1.0
O O14 1 0.64279900 0.18021600 0.94656900 1.0
O O15 1 0.35720100 0.81978400 0.05343100 1.0
O O16 1 0.23293700 0.20556100 0.55948300 1.0
O O17 1 0.76706300 0.79443900 0.44051700 1.0
O O18 1 0.76706300 0.70556100 0.94051700 1.0
O O19 1 0.23293700 0.29443900 0.05948300 1.0
|
[
[
2.6931800358189992,
2.888048,
-0.024884768252420104
],
[
-2.9287713228081148e-49,
4.783046548355394e-33,
3.8435955655899376
],
[
2.7867626557036385,
5.331579204032,
1.8823343696372887
],
[
2.5995974159343604,
0.4445167959679998,
5.755087225037746
],
[
5.29277745175336,
2.4435312040320003,
1.8866068911953884
],
[
0.09358261988463898,
3.3325647959679996,
5.750814703479646
],
[
2.6931800358189992,
2.888048,
3.8187107973375176
],
[
0,
0,
0
],
[
2.0938612960881264,
3.108227003424,
1.9430082921994019
],
[
3.2924987755498734,
2.667868996576,
5.694413302475633
],
[
0.599318739730874,
0.22017900342399943,
1.8757025051381166
],
[
4.787041331907125,
5.555916996576,
5.761719089536919
],
[
4.329394634780474,
3.9289929167359996,
3.3928579959033702
],
[
1.056965436857525,
1.8471030832639996,
4.244563598771665
],
[
3.750145472676523,
1.0409449167360003,
0.376083264929306
],
[
1.6362145989614745,
4.735151083264,
7.261338329745728
],
[
3.6274657356848965,
1.187340069856,
3.3528208820966348
],
[
1.7588943359531017,
4.588755930144,
4.2846007125784
],
[
4.452074371772101,
4.075388069856,
0.4161203787360424
],
[
0.9342856998658973,
1.7007079301439993,
7.2213012159389915
]
] |
[
[
5.3863600716379985,
0,
-0.04976953650484062
],
[
-3.536838738983915e-16,
5.776096,
3.536838738983915e-16
],
[
0,
0,
7.687191131179875
]
] |
[
3,
3,
64,
64,
64,
64,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.829889
| 0.1987
| 0
| 14
| 14
|
[
"Gd",
"Li",
"O",
"Ru"
] |
mp-1222827
|
mp-1222827
|
LaPr(MnSi)4
|
# generated using pymatgen
data_LaPr(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99656100
_cell_length_b 3.99656100
_cell_length_c 10.58840300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPr(MnSi)4
_chemical_formula_sum 'La1 Pr1 Mn4 Si4'
_cell_volume 169.12326508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.25065200 1
Mn Mn3 1 0.50000000 0.00000000 0.74934800 1
Mn Mn4 1 0.50000000 0.00000000 0.25065200 1
Mn Mn5 1 0.00000000 0.50000000 0.74934800 1
Si Si6 1 0.50000000 0.50000000 0.12856000 1
Si Si7 1 0.00000000 0.00000000 0.62637300 1
Si Si8 1 0.00000000 0.00000000 0.37362700 1
Si Si9 1 0.50000000 0.50000000 0.87144000 1
|
# generated using pymatgen
data_LaPr(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99656100
_cell_length_b 3.99656100
_cell_length_c 10.58840300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaPr(MnSi)4
_chemical_formula_sum 'La1 Pr1 Mn4 Si4'
_cell_volume 169.12326508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.25065200 1.0
Mn Mn3 1 0.50000000 0.00000000 0.74934800 1.0
Mn Mn4 1 0.50000000 0.00000000 0.25065200 1.0
Mn Mn5 1 0.00000000 0.50000000 0.74934800 1.0
Si Si6 1 0.50000000 0.50000000 0.12856000 1.0
Si Si7 1 0.00000000 0.00000000 0.62637300 1.0
Si Si8 1 0.00000000 0.00000000 0.37362700 1.0
Si Si9 1 0.50000000 0.50000000 0.87144000 1.0
|
[
[
0,
0,
0
],
[
1.9982804999999997,
1.9982805,
5.2942015
],
[
-1.2235939090617861e-16,
1.9982805,
2.654004388756
],
[
1.9982805,
0,
7.934398611244
],
[
1.9982805,
0,
2.654004388756
],
[
-1.2235939090617861e-16,
1.9982805,
7.934398611244
],
[
1.9982804999999997,
1.9982805,
1.3612450896800004
],
[
0,
0,
6.632289752318999
],
[
0,
0,
3.9561132476809995
],
[
1.9982804999999997,
1.9982805,
9.227157910319999
]
] |
[
[
3.996561,
0,
2.4471878181235723e-16
],
[
-2.4471878181235723e-16,
3.996561,
2.4471878181235723e-16
],
[
0,
0,
10.588403
]
] |
[
57,
59,
25,
25,
25,
25,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.52324
| 0
| 0
| 123
| 123
|
[
"La",
"Mn",
"Pr",
"Si"
] |
mp-15074
|
mp-15074
|
Sr(PIr)2
|
# generated using pymatgen
data_Sr(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78368565
_cell_length_b 6.78368565
_cell_length_c 7.14940700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999656
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(PIr)2
_chemical_formula_sum 'Sr3 P6 Ir6'
_cell_volume 284.92601063
_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
Sr Sr0 1 0.00000000 0.60126300 0.83333300 1
Sr Sr1 1 0.39873700 0.39873700 0.50000000 1
Sr Sr2 1 0.60126300 0.00000000 0.16666700 1
P P3 1 0.87720700 0.21628200 0.54248800 1
P P4 1 0.21628200 0.87720700 0.45751200 1
P P5 1 0.12279300 0.33907500 0.12417800 1
P P6 1 0.78371800 0.66092500 0.20915500 1
P P7 1 0.33907500 0.12279300 0.87582200 1
P P8 1 0.66092500 0.78371800 0.79084500 1
Ir Ir9 1 0.87026500 0.87026500 0.50000000 1
Ir Ir10 1 0.12973500 0.00000000 0.16666700 1
Ir Ir11 1 0.49002300 0.49002300 0.00000000 1
Ir Ir12 1 0.00000000 0.50997700 0.33333300 1
Ir Ir13 1 0.50997700 0.00000000 0.66666700 1
Ir Ir14 1 0.00000000 0.12973500 0.83333300 1
|
# generated using pymatgen
data_Sr(PIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78368565
_cell_length_b 6.78368565
_cell_length_c 7.14940700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(PIr)2
_chemical_formula_sum 'Sr3 P6 Ir6'
_cell_volume 284.92600098
_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
Sr Sr0 1 0.00000000 0.60126300 0.83333333 1.0
Sr Sr1 1 0.39873700 0.39873700 0.50000000 1.0
Sr Sr2 1 0.60126300 0.00000000 0.16666667 1.0
P P3 1 0.87720700 0.21628200 0.54248800 1.0
P P4 1 0.21628200 0.87720700 0.45751200 1.0
P P5 1 0.12279300 0.33907500 0.12417867 1.0
P P6 1 0.78371800 0.66092500 0.20915467 1.0
P P7 1 0.33907500 0.12279300 0.87582133 1.0
P P8 1 0.66092500 0.78371800 0.79084533 1.0
Ir Ir9 1 0.87026500 0.87026500 0.50000000 1.0
Ir Ir10 1 0.12973500 0.00000000 0.16666667 1.0
Ir Ir11 1 0.49002300 0.49002300 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50997700 0.33333333 1.0
Ir Ir13 1 0.50997700 0.00000000 0.66666667 1.0
Ir Ir14 1 0.00000000 0.12973500 0.83333333 1.0
|
[
[
4.744296304194456,
3.5323263293945715,
1.1915702164690023
],
[
0.6869363956936052,
5.874844002365971,
3.574703500000002
],
[
1.3524533028336172,
2.3425176729713995,
5.957836783531001
],
[
-0.3171000103542223,
1.9920127301022417,
3.2709394953840008
],
[
3.0747429910066155,
3.8828312722637293,
3.8784675046160024
],
[
5.217102259369149,
1.2706230105197172,
6.261607937554002
],
[
-1.5081592476540875,
5.153454282783446,
5.654072778915001
],
[
1.8252592580083118,
4.604220991846254,
0.8877990624460017
],
[
1.8836837537067517,
0.7213897195825253,
1.4953342210849998
],
[
-2.511761497797741,
5.874844002365971,
3.5747035000000005
],
[
2.951802249579291,
5.112671115719022,
5.957836783531002
],
[
0.06768083524915529,
5.87484400236597,
7.149407000000002
],
[
5.053924084416681,
2.9960353197945917,
4.766271333333335
],
[
1.6620810830558423,
2.87880868257138,
2.3831356666666683
],
[
6.343645250940129,
0.7621728866469494,
1.1915702164690012
]
] |
[
[
6.783686002721677,
0,
1.9216618458924902e-15
],
[
-3.3918430013608383,
5.874844002365971,
4.153809458847166e-16
],
[
0,
0,
7.149407
]
] |
[
38,
38,
38,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.906421
| 0.3761
| 0
| 154
| 154
|
[
"Ir",
"P",
"Sr"
] |
mp-567525
|
mp-567525
|
Te2Au
|
# generated using pymatgen
data_Te2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22850989
_cell_length_b 4.22850989
_cell_length_c 5.15701111
_cell_angle_alpha 89.90700422
_cell_angle_beta 89.90700422
_cell_angle_gamma 60.56817423
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Au
_chemical_formula_sum 'Te2 Au1'
_cell_volume 80.30835609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.32260300 0.32260300 0.29037500 1
Te Te1 1 0.67739700 0.67739700 0.70962500 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Te2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30293800
_cell_length_b 4.26477200
_cell_length_c 5.15701111
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10769190
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Au
_chemical_formula_sum 'Te4 Au2'
_cell_volume 160.61671200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.67739700 0.00000000 0.29037500 1.0
Te Te1 1 0.32260300 0.00000000 0.70962500 1.0
Te Te2 1 0.17739700 0.50000000 0.29037500 1.0
Te Te3 1 0.82260300 0.50000000 0.70962500 1.0
Au Au4 1 0.00000000 0.00000000 0.00000000 1.0
Au Au5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.271891238176349,
2.494704777794972,
3.668842254969395
],
[
2.0344420319390317,
1.1880761878647106,
1.5018952902460625
],
[
0,
0,
0
]
] |
[
[
4.228504320214403,
0,
0.0068632176077288816
],
[
2.0778289499009786,
3.6827809656596826,
0.0068632176077288816
],
[
0,
0,
5.15701111
]
] |
[
52,
52,
79
] |
[
1,
1,
1
] | -0.353467
| 0
| 0.017777
| 12
| 12
|
[
"Au",
"Te"
] |
mp-1301572
|
mp-1301572
|
MgMn2O4
|
# generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10794518
_cell_length_b 5.28121531
_cell_length_c 9.34200901
_cell_angle_alpha 90.00142466
_cell_angle_beta 90.00176583
_cell_angle_gamma 107.30099592
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg2 Mn4 O8'
_cell_volume 146.39954689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40420000 0.81392000 0.75099600 1
Mg Mg1 1 0.59550200 0.18618000 0.25092300 1
Mn Mn2 1 0.76182300 0.72616800 0.07087600 1
Mn Mn3 1 0.03447100 0.27340200 0.92904600 1
Mn Mn4 1 0.96548000 0.72670000 0.42905600 1
Mn Mn5 1 0.23849600 0.27366800 0.57085400 1
O O6 1 0.40466100 0.45114800 0.38474300 1
O O7 1 0.95506400 0.54882600 0.61499600 1
O O8 1 0.59542600 0.54885700 0.88474400 1
O O9 1 0.04508000 0.45113100 0.11501600 1
O O10 1 0.96149200 0.92132300 0.24987500 1
O O11 1 0.03828400 0.07872200 0.74994000 1
O O12 1 0.49925700 0.99892700 0.99946000 1
O O13 1 0.50076400 0.00102600 0.49947600 1
|
# generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10794518
_cell_length_b 10.08459486
_cell_length_c 9.34200901
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg4 Mn8 O16'
_cell_volume 292.80068409
_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 0.50000000 0.40952100 0.75000000 1.0
Mg Mg1 1 0.00000000 0.09047900 0.25000000 1.0
Mg Mg2 1 0.00000000 0.90952100 0.75000000 1.0
Mg Mg3 1 0.50000000 0.59047900 0.25000000 1.0
Mn Mn4 1 0.90149900 0.36564500 0.06991650 1.0
Mn Mn5 1 0.40149900 0.13435500 0.93008350 1.0
Mn Mn6 1 0.09850100 0.36564500 0.43008350 1.0
Mn Mn7 1 0.59850100 0.13435500 0.56991650 1.0
Mn Mn8 1 0.40149900 0.86564500 0.06991650 1.0
Mn Mn9 1 0.90149900 0.63435500 0.93008350 1.0
Mn Mn10 1 0.59850100 0.86564500 0.43008350 1.0
Mn Mn11 1 0.09850100 0.63435500 0.56991650 1.0
O O12 1 0.68184700 0.22813500 0.38378350 1.0
O O13 1 0.18184700 0.27186500 0.61621650 1.0
O O14 1 0.81815300 0.27186500 0.88378350 1.0
O O15 1 0.31815300 0.22813500 0.11621650 1.0
O O16 1 0.00000000 0.46322250 0.25000000 1.0
O O17 1 0.50000000 0.03677750 0.75000000 1.0
O O18 1 0.50255350 0.50000000 0.00000000 1.0
O O19 1 0.99744650 0.00000000 0.50000000 1.0
O O20 1 0.18184700 0.72813500 0.38378350 1.0
O O21 1 0.68184700 0.77186500 0.61621650 1.0
O O22 1 0.31815300 0.77186500 0.88378350 1.0
O O23 1 0.81815300 0.72813500 0.11621650 1.0
O O24 1 0.50000000 0.96322250 0.25000000 1.0
O O25 1 0.00000000 0.53677750 0.75000000 1.0
O O26 1 0.00255350 0.00000000 0.00000000 1.0
O O27 1 0.49744650 0.50000000 0.50000000 1.0
|
[
[
3.085843318941739,
4.10400443843106,
7.015570014618563
],
[
1.5583754236279648,
0.9387698377568983,
2.344043437696139
],
[
1.2271930912187388,
3.6615351570751495,
0.6619559004861886
],
[
2.7856771503233895,
1.3785667159867412,
8.679021112963493
],
[
1.859312329418991,
3.664217644741315,
4.0080571104468214
],
[
3.41935788886054,
1.379907959819824,
5.3327686440938
],
[
3.657041572351954,
2.27481004814883,
3.594078782819332
],
[
2.10630681136237,
2.767328902012931,
5.745134621429398
],
[
0.9885229350083401,
2.7674852123844556,
8.265157311880804
],
[
2.539510237115722,
2.2747243295579938,
1.074321163444455
],
[
1.541245220213939,
4.6455593685234655,
2.334121418620533
],
[
3.1032898926603143,
0.3969375828117872,
7.005836446871466
],
[
3.0907054178823725,
5.036859693420266,
9.336689541551115
],
[
1.5547356356923125,
0.005173369070461798,
4.666061191634861
]
] |
[
[
3.107945178523968,
0,
-0.00009578546418178443
],
[
1.5373567905477337,
5.042270049183039,
-0.00022710292362915736
],
[
0,
0,
9.34200901
]
] |
[
12,
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.283682
| 0.9876
| 0.057631
| 20
| 20
|
[
"Mg",
"Mn",
"O"
] |
mp-753181
|
mp-753181
|
SrCu2O3
|
# generated using pymatgen
data_SrCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72765900
_cell_length_b 4.07131100
_cell_length_c 10.91203500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu2O3
_chemical_formula_sum 'Sr2 Cu4 O6'
_cell_volume 165.60605278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36659300 0.00000000 0.00000000 1
Sr Sr1 1 0.63340700 0.50000000 0.50000000 1
Cu Cu2 1 0.89517700 0.50000000 0.16499700 1
Cu Cu3 1 0.89517700 0.50000000 0.83500300 1
Cu Cu4 1 0.10482300 0.00000000 0.33500300 1
Cu Cu5 1 0.10482300 0.00000000 0.66499700 1
O O6 1 0.91511200 0.00000000 0.17344600 1
O O7 1 0.91511200 0.00000000 0.82655400 1
O O8 1 0.08488800 0.50000000 0.32655400 1
O O9 1 0.08488800 0.50000000 0.67344600 1
O O10 1 0.72959600 0.50000000 0.00000000 1
O O11 1 0.27040400 0.00000000 0.50000000 1
|
# generated using pymatgen
data_SrCu2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72765900
_cell_length_b 4.07131100
_cell_length_c 10.91203500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCu2O3
_chemical_formula_sum 'Sr2 Cu4 O6'
_cell_volume 165.60605278
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36659300 0.00000000 0.00000000 1.0
Sr Sr1 1 0.63340700 0.50000000 0.50000000 1.0
Cu Cu2 1 0.89517700 0.50000000 0.16499700 1.0
Cu Cu3 1 0.89517700 0.50000000 0.83500300 1.0
Cu Cu4 1 0.10482300 0.00000000 0.33500300 1.0
Cu Cu5 1 0.10482300 0.00000000 0.66499700 1.0
O O6 1 0.91511200 0.00000000 0.17344600 1.0
O O7 1 0.91511200 0.00000000 0.82655400 1.0
O O8 1 0.08488800 0.50000000 0.32655400 1.0
O O9 1 0.08488800 0.50000000 0.67344600 1.0
O O10 1 0.72959600 0.50000000 0.00000000 1.0
O O11 1 0.27040400 0.00000000 0.50000000 1.0
|
[
[
1.366533695787,
0,
8.367605582362761e-17
],
[
2.361125304213,
2.0356555,
5.4560175
],
[
3.336914600643,
2.0356555,
1.8004530388950002
],
[
3.336914600643,
2.0356555,
9.111581961105001
],
[
0.390744399357,
0,
3.655564461105
],
[
0.390744399357,
0,
7.256470538894999
],
[
3.411225482808,
0,
1.89264882261
],
[
3.411225482808,
0,
9.01938617739
],
[
0.3164335171919999,
2.0356555,
3.56336867739
],
[
0.3164335171919999,
2.0356555,
7.34866632261
],
[
2.719685095764,
2.0356555,
2.9118063197289253e-16
],
[
1.0079739042359999,
0,
5.4560175
]
] |
[
[
3.727659,
0,
2.2825328313314115e-16
],
[
-2.4929589922417046e-16,
4.071311,
2.4929589922417046e-16
],
[
0,
0,
10.912035
]
] |
[
38,
38,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.672821
| 0
| 0.026653
| 59
| 59
|
[
"Sr",
"Cu",
"O"
] |
mp-867298
|
mp-867298
|
CeTlAg2
|
# generated using pymatgen
data_CeTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10677609
_cell_length_b 5.10677609
_cell_length_c 5.10677609
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTlAg2
_chemical_formula_sum 'Ce1 Tl1 Ag2'
_cell_volume 94.17279278
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22207201
_cell_length_b 7.22207201
_cell_length_c 7.22207201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTlAg2
_chemical_formula_sum 'Ce4 Tl4 Ag8'
_cell_volume 376.69117215
_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
Ce Ce0 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.9483985502526444,
2.0848326085242306,
5.10677609
],
[
0,
0,
0
],
[
1.4741992751263218,
1.0424163042621144,
2.5533880449999993
],
[
4.422597825378967,
3.127248912786346,
7.660164135
]
] |
[
[
4.4225978253789675,
0,
2.5533880449999997
],
[
1.474199275126321,
4.169665217048461,
2.553388045
],
[
0,
0,
5.106776089999999
]
] |
[
58,
81,
47,
47
] |
[
1,
1,
1
] | -0.169669
| 0
| 0.004815
| 225
| 225
|
[
"Ag",
"Ce",
"Tl"
] |
mp-1189084
|
mp-1189084
|
Ce3Sn5
|
# generated using pymatgen
data_Ce3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54813103
_cell_length_b 6.54813103
_cell_length_c 10.49524100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.66236467
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Sn5
_chemical_formula_sum 'Ce6 Sn10'
_cell_volume 439.07021881
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62671900 0.62671900 0.25000000 1
Ce Ce1 1 0.37328100 0.37328100 0.75000000 1
Ce Ce2 1 0.20356800 0.79643200 0.50000000 1
Ce Ce3 1 0.20356800 0.79643200 0.00000000 1
Ce Ce4 1 0.79643200 0.20356800 0.50000000 1
Ce Ce5 1 0.79643200 0.20356800 0.00000000 1
Sn Sn6 1 0.01724600 0.01724600 0.25000000 1
Sn Sn7 1 0.98275400 0.98275400 0.75000000 1
Sn Sn8 1 0.31429700 0.31429700 0.04566200 1
Sn Sn9 1 0.68570300 0.68570300 0.95433800 1
Sn Sn10 1 0.31429700 0.31429700 0.45433800 1
Sn Sn11 1 0.68570300 0.68570300 0.54566200 1
Sn Sn12 1 0.50243600 0.06668700 0.25000000 1
Sn Sn13 1 0.93331300 0.49756400 0.75000000 1
Sn Sn14 1 0.49756400 0.93331300 0.75000000 1
Sn Sn15 1 0.06668700 0.50243600 0.25000000 1
|
# generated using pymatgen
data_Ce3Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18277800
_cell_length_b 10.22517600
_cell_length_c 10.49524100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Sn5
_chemical_formula_sum 'Ce12 Sn20'
_cell_volume 878.14043719
_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
Ce Ce0 1 0.62671900 0.00000000 0.25000000 1.0
Ce Ce1 1 0.37328100 0.00000000 0.75000000 1.0
Ce Ce2 1 0.50000000 0.70356800 0.50000000 1.0
Ce Ce3 1 0.50000000 0.70356800 0.00000000 1.0
Ce Ce4 1 0.50000000 0.29643200 0.50000000 1.0
Ce Ce5 1 0.50000000 0.29643200 0.00000000 1.0
Ce Ce6 1 0.12671900 0.50000000 0.25000000 1.0
Ce Ce7 1 0.87328100 0.50000000 0.75000000 1.0
Ce Ce8 1 0.00000000 0.20356800 0.50000000 1.0
Ce Ce9 1 0.00000000 0.20356800 0.00000000 1.0
Ce Ce10 1 0.00000000 0.79643200 0.50000000 1.0
Ce Ce11 1 0.00000000 0.79643200 0.00000000 1.0
Sn Sn12 1 0.01724600 0.00000000 0.25000000 1.0
Sn Sn13 1 0.98275400 0.00000000 0.75000000 1.0
Sn Sn14 1 0.31429700 0.00000000 0.04566200 1.0
Sn Sn15 1 0.68570300 0.00000000 0.95433800 1.0
Sn Sn16 1 0.31429700 0.00000000 0.45433800 1.0
Sn Sn17 1 0.68570300 0.00000000 0.54566200 1.0
Sn Sn18 1 0.28456150 0.21787450 0.25000000 1.0
Sn Sn19 1 0.71543850 0.21787450 0.75000000 1.0
Sn Sn20 1 0.71543850 0.78212550 0.75000000 1.0
Sn Sn21 1 0.28456150 0.78212550 0.25000000 1.0
Sn Sn22 1 0.51724600 0.50000000 0.25000000 1.0
Sn Sn23 1 0.48275400 0.50000000 0.75000000 1.0
Sn Sn24 1 0.81429700 0.50000000 0.04566200 1.0
Sn Sn25 1 0.18570300 0.50000000 0.95433800 1.0
Sn Sn26 1 0.81429700 0.50000000 0.45433800 1.0
Sn Sn27 1 0.18570300 0.50000000 0.54566200 1.0
Sn Sn28 1 0.78456150 0.71787450 0.25000000 1.0
Sn Sn29 1 0.21543850 0.71787450 0.75000000 1.0
Sn Sn30 1 0.21543850 0.28212550 0.75000000 1.0
Sn Sn31 1 0.78456150 0.28212550 0.25000000 1.0
|
[
[
3.2042547876361884,
4.004027623997058,
7.871430750000001
],
[
1.9084907771802417,
2.3848446201778564,
2.6238102500000005
],
[
4.922942544108472,
1.300569945002199,
5.2476205
],
[
4.922942544108472,
1.300569945002199,
4.009573853143482e-16
],
[
0.18980302070795807,
5.0883022991727165,
5.2476205
],
[
0.18980302070795807,
5.0883022991727165,
10.495241
],
[
0.08817441001082417,
0.1101824907230406,
7.87143075
],
[
5.024571154805606,
6.278689753451874,
2.623810250000001
],
[
1.6069205927851098,
2.0080033797274432,
10.016007305458
],
[
3.50582497203132,
4.380868864447471,
0.4792336945420003
],
[
1.6069205927851098,
2.0080033797274432,
5.726854194542
],
[
3.50582497203132,
4.380868864447471,
4.768386805458001
],
[
-0.28451411758736267,
3.2099994148742677,
7.87143075
],
[
1.9184503531440462,
5.962817520827622,
2.6238102500000005
],
[
5.397259682403793,
3.178872829300647,
2.6238102500000005
],
[
3.194295211672384,
0.42605472334729255,
7.87143075
]
] |
[
[
6.548131030000001,
0,
4.0095738531434814e-16
],
[
-1.4353854651835711,
6.388872244174915,
4.009573853143481e-16
],
[
0,
0,
10.495241
]
] |
[
58,
58,
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.592277
| 0
| 0.001251
| 63
| 63
|
[
"Ce",
"Sn"
] |
mp-31442
|
mp-31442
|
Li2InRh
|
# generated using pymatgen
data_Li2InRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47145478
_cell_length_b 4.47145478
_cell_length_c 4.47145478
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InRh
_chemical_formula_sum 'Li2 In1 Rh1'
_cell_volume 63.21665799
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li2InRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32359199
_cell_length_b 6.32359199
_cell_length_c 6.32359199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2InRh
_chemical_formula_sum 'Li8 In4 Rh4'
_cell_volume 252.86663119
_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 0.50000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
In In8 1 0.75000000 0.75000000 0.25000000 1.0
In In9 1 0.75000000 0.25000000 0.75000000 1.0
In In10 1 0.25000000 0.75000000 0.75000000 1.0
In In11 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.581595620902239,
1.8254637698214695,
4.471454779999999
],
[
3.872393431353358,
2.7381956547322037,
6.707182169999999
],
[
1.2907978104511193,
0.9127318849107341,
2.2357273899999996
],
[
0,
0,
0
]
] |
[
[
3.8723934313533586,
0,
2.2357273899999996
],
[
1.2907978104511189,
3.650927539642938,
2.2357273899999996
],
[
0,
0,
4.47145478
]
] |
[
3,
3,
49,
45
] |
[
1,
1,
1
] | -0.375322
| 0
| 0
| 216
| 216
|
[
"Li",
"In",
"Rh"
] |
mp-1025664
|
mp-1025664
|
Te4Mo2WSe2
|
# generated using pymatgen
data_Te4Mo2WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47535276
_cell_length_b 3.47535276
_cell_length_c 32.06502900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo2WSe2
_chemical_formula_sum 'Te4 Mo2 W1 Se2'
_cell_volume 335.39763268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.40447800 1
Te Te1 1 0.33333300 0.66666700 0.05819000 1
Te Te2 1 0.33333300 0.66666700 0.17308300 1
Te Te3 1 0.00000000 0.00000000 0.28957000 1
Mo Mo4 1 0.00000000 0.00000000 0.11560200 1
Mo Mo5 1 0.33333300 0.66666700 0.34699000 1
W W6 1 0.00000000 0.00000000 0.57830400 1
Se Se7 1 0.33333300 0.66666700 0.52749300 1
Se Se8 1 0.33333300 0.66666700 0.62913100 1
|
# generated using pymatgen
data_Te4Mo2WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47535276
_cell_length_b 3.47535276
_cell_length_c 32.06502900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo2WSe2
_chemical_formula_sum 'Te4 Mo2 W1 Se2'
_cell_volume 335.39768121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.40447800 1.0
Te Te1 1 0.33333333 0.66666667 0.05819000 1.0
Te Te2 1 0.33333333 0.66666667 0.17308300 1.0
Te Te3 1 0.00000000 0.00000000 0.28957000 1.0
Mo Mo4 1 0.00000000 0.00000000 0.11560200 1.0
Mo Mo5 1 0.33333333 0.66666667 0.34699000 1.0
W W6 1 0.00000000 0.00000000 0.57830400 1.0
Se Se7 1 0.33333333 0.66666667 0.52749300 1.0
Se Se8 1 0.33333333 0.66666667 0.62913100 1.0
|
[
[
0,
0,
19.095430200137997
],
[
1.7376759986326322,
1.0032479991516277,
30.199164962490006
],
[
1.7376759986326322,
1.0032479991516277,
26.515117585593003
],
[
0,
0,
22.779958552470003
],
[
0,
0,
28.358247517542004
],
[
1.7376759986326322,
1.0032479991516277,
20.93878458729
],
[
0,
0,
13.521694469183997
],
[
1.7376759986326322,
1.0032479991516277,
15.150950657703003
],
[
1.7376759986326322,
1.0032479991516277,
11.891925240201003
]
] |
[
[
3.475351997265264,
0,
9.844870961762475e-16
],
[
-1.7376759986326324,
3.0097439974548834,
2.12803981672096e-16
],
[
0,
0,
32.065029
]
] |
[
52,
52,
52,
52,
42,
42,
74,
34,
34
] |
[
1,
1,
1
] | -0.635056
| 0.9908
| 0.05923
| 156
| 156
|
[
"Mo",
"Se",
"Te",
"W"
] |
mp-1185324
|
mp-1185324
|
LiDy2In
|
# generated using pymatgen
data_LiDy2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27237484
_cell_length_b 5.27237484
_cell_length_c 5.27237484
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDy2In
_chemical_formula_sum 'Li1 Dy2 In1'
_cell_volume 103.63437630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy1 1 0.75000000 0.75000000 0.75000000 1
Dy Dy2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiDy2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45626400
_cell_length_b 7.45626400
_cell_length_c 7.45626400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDy2In
_chemical_formula_sum 'Li4 Dy8 In4'
_cell_volume 414.53750596
_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
Dy Dy4 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy5 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy6 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy7 1 0.75000000 0.75000000 0.25000000 1.0
Dy Dy8 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy9 1 0.25000000 0.25000000 0.25000000 1.0
Dy Dy10 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy11 1 0.25000000 0.75000000 0.75000000 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
],
[
1.5220035165713046,
1.0762190075573417,
2.6361874199999997
],
[
4.566010549713914,
3.2286570226720253,
7.908562259999998
],
[
3.0440070331426092,
2.1524380151146834,
5.272374839999999
]
] |
[
[
4.566010549713915,
0,
2.6361874199999993
],
[
1.5220035165713042,
4.304876030229367,
2.6361874199999993
],
[
0,
0,
5.2723748399999995
]
] |
[
3,
66,
66,
49
] |
[
1,
1,
1
] | -0.260456
| 0
| 0.012276
| 225
| 225
|
[
"Dy",
"In",
"Li"
] |
mp-24650
|
mp-24650
|
YH2
|
# generated using pymatgen
data_YH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68626079
_cell_length_b 3.68626079
_cell_length_c 3.68626079
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YH2
_chemical_formula_sum 'Y1 H2'
_cell_volume 35.41956079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21316000
_cell_length_b 5.21316000
_cell_length_c 5.21316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YH2
_chemical_formula_sum 'Y4 H8'
_cell_volume 141.67824347
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.75000000 0.25000000 0.75000000 1.0
H H5 1 0.75000000 0.25000000 0.25000000 1.0
H H6 1 0.75000000 0.75000000 0.25000000 1.0
H H7 1 0.75000000 0.75000000 0.75000000 1.0
H H8 1 0.25000000 0.25000000 0.25000000 1.0
H H9 1 0.25000000 0.25000000 0.75000000 1.0
H H10 1 0.25000000 0.75000000 0.75000000 1.0
H H11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1923954891144937,
2.257364498582205,
5.529391185
],
[
1.0641318297048301,
0.7524548328607354,
1.8431303950000002
]
] |
[
[
3.1923954891144946,
0,
1.8431303949999998
],
[
1.0641318297048308,
3.009819331442939,
1.8431303949999995
],
[
0,
0,
3.68626079
]
] |
[
39,
1,
1
] |
[
1,
1,
1
] | -0.816251
| 0
| 0
| 225
| 225
|
[
"Y",
"H"
] |
mp-40251
|
mp-40251
|
BaLaMgTaO6
|
# generated using pymatgen
data_BaLaMgTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74552968
_cell_length_b 5.74552968
_cell_length_c 5.74552968
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaMgTaO6
_chemical_formula_sum 'Ba1 La1 Mg1 Ta1 O6'
_cell_volume 134.11434104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74553500 0.25446500 0.25446500 1
O O5 1 0.25446500 0.25446500 0.74553500 1
O O6 1 0.25446500 0.74553500 0.25446500 1
O O7 1 0.74553500 0.25446500 0.74553500 1
O O8 1 0.74553500 0.74553500 0.25446500 1
O O9 1 0.25446500 0.74553500 0.74553500 1
|
# generated using pymatgen
data_BaLaMgTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12540600
_cell_length_b 8.12540600
_cell_length_c 8.12540600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaMgTaO6
_chemical_formula_sum 'Ba4 La4 Mg4 Ta4 O24'
_cell_volume 536.45736348
_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 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
La La4 1 0.75000000 0.25000000 0.25000000 1.0
La La5 1 0.75000000 0.75000000 0.75000000 1.0
La La6 1 0.25000000 0.25000000 0.75000000 1.0
La La7 1 0.25000000 0.75000000 0.25000000 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
Ta Ta12 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta13 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta14 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.25446500 1.0
O O17 1 0.75446500 0.00000000 0.50000000 1.0
O O18 1 0.00000000 0.24553500 0.50000000 1.0
O O19 1 0.00000000 0.75446500 0.50000000 1.0
O O20 1 0.74553500 0.00000000 0.00000000 1.0
O O21 1 0.00000000 0.00000000 0.74553500 1.0
O O22 1 0.00000000 0.50000000 0.75446500 1.0
O O23 1 0.75446500 0.50000000 0.00000000 1.0
O O24 1 0.00000000 0.74553500 0.00000000 1.0
O O25 1 0.00000000 0.25446500 0.00000000 1.0
O O26 1 0.74553500 0.50000000 0.50000000 1.0
O O27 1 0.00000000 0.50000000 0.24553500 1.0
O O28 1 0.50000000 0.00000000 0.75446500 1.0
O O29 1 0.25446500 0.00000000 0.00000000 1.0
O O30 1 0.50000000 0.24553500 0.00000000 1.0
O O31 1 0.50000000 0.75446500 0.00000000 1.0
O O32 1 0.24553500 0.00000000 0.50000000 1.0
O O33 1 0.50000000 0.00000000 0.24553500 1.0
O O34 1 0.50000000 0.50000000 0.25446500 1.0
O O35 1 0.25446500 0.50000000 0.50000000 1.0
O O36 1 0.50000000 0.74553500 0.50000000 1.0
O O37 1 0.50000000 0.25446500 0.50000000 1.0
O O38 1 0.24553500 0.50000000 0.00000000 1.0
O O39 1 0.50000000 0.50000000 0.74553500 1.0
|
[
[
1.6585915536924918,
1.1728013348346922,
2.872764839999998
],
[
4.975774661077476,
3.5184040045040774,
8.61829452
],
[
0,
0,
0
],
[
3.3171831073849845,
2.3456026696693844,
5.74552968
],
[
2.5026985531132113,
3.4974577726639295,
4.334801050021199
],
[
1.6882139988414393,
1.19374756667484,
5.745529679999999
],
[
2.5026985531132113,
3.4974577726639295,
7.156258309978798
],
[
4.131667661656755,
1.1937475666748405,
4.3348010500212
],
[
4.946152215928527,
3.49745777266393,
5.74552968
],
[
4.131667661656755,
1.1937475666748394,
7.156258309978798
]
] |
[
[
4.975774661077476,
0,
2.8727648400000003
],
[
1.6585915536924918,
4.6912053393387705,
2.87276484
],
[
0,
0,
5.745529679999999
]
] |
[
56,
57,
12,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.438711
| 2.9437
| 0.079561
| 216
| 216
|
[
"Ba",
"La",
"Mg",
"Ta",
"O"
] |
mp-1222170
|
mp-1222170
|
Mg3MnNi3O8
|
# generated using pymatgen
data_Mg3MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94826563
_cell_length_b 5.94826563
_cell_length_c 5.94826585
_cell_angle_alpha 60.51667304
_cell_angle_beta 60.51667304
_cell_angle_gamma 60.51667251
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3MnNi3O8
_chemical_formula_sum 'Mg3 Mn1 Ni3 O8'
_cell_volume 150.55573537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.00000000 1
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.74889000 0.74889000 0.74889000 1
O O8 1 0.25111000 0.25111000 0.25111000 1
O O9 1 0.77050700 0.77050700 0.23031800 1
O O10 1 0.23031800 0.77050700 0.77050700 1
O O11 1 0.77050700 0.23031800 0.77050700 1
O O12 1 0.22949300 0.22949300 0.76968200 1
O O13 1 0.76968200 0.22949300 0.22949300 1
O O14 1 0.22949300 0.76968200 0.22949300 1
|
# generated using pymatgen
data_Mg3MnNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99465808
_cell_length_b 5.99465808
_cell_length_c 14.51306330
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3MnNi3O8
_chemical_formula_sum 'Mg9 Mn3 Ni9 O24'
_cell_volume 451.66720262
_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
Mg Mg0 1 0.16666667 0.33333333 0.33333333 1.0
Mg Mg1 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg3 1 0.83333333 0.66666667 0.66666667 1.0
Mg Mg4 1 0.66666667 0.83333333 0.33333333 1.0
Mg Mg5 1 0.16666667 0.83333333 0.33333333 1.0
Mg Mg6 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg7 1 0.33333333 0.16666667 0.66666667 1.0
Mg Mg8 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn9 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn11 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni12 1 0.16666667 0.33333333 0.83333333 1.0
Ni Ni13 1 0.33333333 0.16666667 0.16666667 1.0
Ni Ni14 1 0.83333333 0.16666667 0.16666667 1.0
Ni Ni15 1 0.83333333 0.66666667 0.16666667 1.0
Ni Ni16 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni17 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni18 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni19 1 0.66666667 0.83333333 0.83333333 1.0
Ni Ni20 1 0.16666667 0.83333333 0.83333333 1.0
O O21 1 0.33333333 0.66666667 0.41555667 1.0
O O22 1 0.33333333 0.66666667 0.91777667 1.0
O O23 1 0.51339633 0.02679267 0.25711067 1.0
O O24 1 0.97320733 0.48660367 0.25711067 1.0
O O25 1 0.51339633 0.48660367 0.25711067 1.0
O O26 1 0.15327033 0.30654067 0.07622267 1.0
O O27 1 0.69345933 0.84672967 0.07622267 1.0
O O28 1 0.15327033 0.84672967 0.07622267 1.0
O O29 1 0.00000000 0.00000000 0.74889000 1.0
O O30 1 0.00000000 0.00000000 0.25111000 1.0
O O31 1 0.18006300 0.36012600 0.59044400 1.0
O O32 1 0.63987400 0.81993700 0.59044400 1.0
O O33 1 0.18006300 0.81993700 0.59044400 1.0
O O34 1 0.81993700 0.63987400 0.40955600 1.0
O O35 1 0.36012600 0.18006300 0.40955600 1.0
O O36 1 0.81993700 0.18006300 0.40955600 1.0
O O37 1 0.66666667 0.33333333 0.08222333 1.0
O O38 1 0.66666667 0.33333333 0.58444333 1.0
O O39 1 0.84672967 0.69345933 0.92377733 1.0
O O40 1 0.30654067 0.15327033 0.92377733 1.0
O O41 1 0.84672967 0.15327033 0.92377733 1.0
O O42 1 0.48660367 0.97320733 0.74288933 1.0
O O43 1 0.02679267 0.51339633 0.74288933 1.0
O O44 1 0.48660367 0.51339633 0.74288933 1.0
|
[
[
3.442916084209557,
2.444096396231155,
8.875825328746375
],
[
4.296852663699081,
4.88819279246231,
7.365472143119561
],
[
0.8539365794895238,
2.444096396231155,
4.437912664373187
],
[
0,
0,
0
],
[
0,
0,
2.974132925
],
[
0.8539365794895238,
2.444096396231155,
7.412045589373188
],
[
4.296852663699081,
4.88819279246231,
10.33960506811956
],
[
1.7291013158117239,
1.227474092115211,
2.963947959009505
],
[
5.1567308526073905,
3.6607187003470996,
8.839436848483246
],
[
1.5802502818270072,
1.1218060285205527,
5.921981970871584
],
[
2.50282457570274,
3.7623540048879756,
4.290229616890458
],
[
4.377326781177427,
1.1218060285205522,
4.290229616890458
],
[
5.3055818865921065,
3.7663867639417568,
5.881402836621165
],
[
4.383007592716374,
1.125838787574335,
7.513155190602291
],
[
2.5085053872416863,
3.7663867639417568,
7.513155190602291
]
] |
[
[
5.177959009440066,
0,
2.927559478746374
],
[
1.7078731589790477,
4.88819279246231,
2.927559478746374
],
[
0,
0,
5.94826585
]
] |
[
12,
12,
12,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.106712
| 0
| 0
| 166
| 166
|
[
"Mg",
"Mn",
"Ni",
"O"
] |
mp-22426
|
mp-22426
|
ScSiNi
|
# generated using pymatgen
data_ScSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01019200
_cell_length_b 6.43904200
_cell_length_c 6.95292100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiNi
_chemical_formula_sum 'Sc4 Si4 Ni4'
_cell_volume 179.53689874
_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 0.00756900 0.20152400 1
Sc Sc1 1 0.25000000 0.99243100 0.79847600 1
Sc Sc2 1 0.75000000 0.50756900 0.29847600 1
Sc Sc3 1 0.25000000 0.49243100 0.70152400 1
Si Si4 1 0.25000000 0.29984200 0.09580000 1
Si Si5 1 0.75000000 0.70015800 0.90420000 1
Si Si6 1 0.25000000 0.79984200 0.40420000 1
Si Si7 1 0.75000000 0.20015800 0.59580000 1
Ni Ni8 1 0.25000000 0.68139600 0.07723800 1
Ni Ni9 1 0.75000000 0.31860400 0.92276200 1
Ni Ni10 1 0.25000000 0.18139600 0.42276200 1
Ni Ni11 1 0.75000000 0.81860400 0.57723800 1
|
# generated using pymatgen
data_ScSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01019200
_cell_length_b 6.43904200
_cell_length_c 6.95292100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiNi
_chemical_formula_sum 'Sc4 Si4 Ni4'
_cell_volume 179.53689874
_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 0.00756900 0.79847600 1.0
Sc Sc1 1 0.25000000 0.99243100 0.20152400 1.0
Sc Sc2 1 0.75000000 0.50756900 0.70152400 1.0
Sc Sc3 1 0.25000000 0.49243100 0.29847600 1.0
Si Si4 1 0.25000000 0.29984200 0.90420000 1.0
Si Si5 1 0.75000000 0.70015800 0.09580000 1.0
Si Si6 1 0.25000000 0.79984200 0.59580000 1.0
Si Si7 1 0.75000000 0.20015800 0.40420000 1.0
Ni Ni8 1 0.25000000 0.68139600 0.92276200 1.0
Ni Ni9 1 0.75000000 0.31860400 0.07723800 1.0
Ni Ni10 1 0.25000000 0.18139600 0.57723800 1.0
Ni Ni11 1 0.75000000 0.81860400 0.42276200 1.0
|
[
[
3.007644,
0.048737108898,
1.4011804516040003
],
[
1.0025479999999996,
6.390304891102,
5.551740548396
],
[
3.007644,
3.2682581088980003,
2.0752800483960003
],
[
1.0025479999999998,
3.170783891102,
4.8776409516040005
],
[
1.0025479999999998,
1.9306952313639998,
0.6660898318000001
],
[
3.0076439999999995,
4.508346768636,
6.2868311682
],
[
1.0025479999999998,
5.150216231364,
2.8103706682000005
],
[
3.007644,
1.288825768636,
4.1425503318
],
[
1.0025479999999998,
4.387537462631999,
0.5370297121980003
],
[
3.007644,
2.051504537368,
6.415891287802
],
[
1.002548,
1.168016462632,
2.9394307878020003
],
[
3.0076439999999995,
5.271025537368,
4.0134902121980005
]
] |
[
[
4.010192,
0,
2.4555343983831614e-16
],
[
-3.9427760874376855e-16,
6.439042,
3.9427760874376855e-16
],
[
0,
0,
6.952921
]
] |
[
21,
21,
21,
21,
14,
14,
14,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.865021
| 0
| 0
| 62
| 62
|
[
"Sc",
"Si",
"Ni"
] |
mp-16066
|
mp-16066
|
Yb(Ni2P)2
|
# generated using pymatgen
data_Yb(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09822400
_cell_length_b 7.09822400
_cell_length_c 3.53898900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Ni2P)2
_chemical_formula_sum 'Yb2 Ni8 P4'
_cell_volume 178.31119618
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.83234400 0.41862200 0.50000000 1
Ni Ni3 1 0.16765600 0.58137800 0.50000000 1
Ni Ni4 1 0.41862200 0.83234400 0.50000000 1
Ni Ni5 1 0.58137800 0.16765600 0.50000000 1
Ni Ni6 1 0.33234400 0.08137800 0.00000000 1
Ni Ni7 1 0.66765600 0.91862200 0.00000000 1
Ni Ni8 1 0.91862200 0.66765600 0.00000000 1
Ni Ni9 1 0.08137800 0.33234400 0.00000000 1
P P10 1 0.22300700 0.77699300 0.00000000 1
P P11 1 0.27699300 0.27699300 0.50000000 1
P P12 1 0.72300700 0.72300700 0.50000000 1
P P13 1 0.77699300 0.22300700 0.00000000 1
|
# generated using pymatgen
data_Yb(Ni2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09822400
_cell_length_b 7.09822400
_cell_length_c 3.53898900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Ni2P)2
_chemical_formula_sum 'Yb2 Ni8 P4'
_cell_volume 178.31119618
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.41862200 0.83234400 0.50000000 1.0
Ni Ni3 1 0.58137800 0.16765600 0.50000000 1.0
Ni Ni4 1 0.83234400 0.41862200 0.50000000 1.0
Ni Ni5 1 0.16765600 0.58137800 0.50000000 1.0
Ni Ni6 1 0.08137800 0.33234400 0.00000000 1.0
Ni Ni7 1 0.91862200 0.66765600 0.00000000 1.0
Ni Ni8 1 0.66765600 0.91862200 0.00000000 1.0
Ni Ni9 1 0.33234400 0.08137800 0.00000000 1.0
P P10 1 0.77699300 0.22300700 0.00000000 1.0
P P11 1 0.27699300 0.27699300 0.50000000 1.0
P P12 1 0.72300700 0.72300700 0.50000000 1.0
P P13 1 0.22300700 0.77699300 0.00000000 1.0
|
[
[
-2.1732043253077304e-16,
3.549112,
3.549112
],
[
1.7694945,
0,
1.083502887766923e-16
],
[
1.7694944999999995,
5.9081641570559995,
2.9714727273280004
],
[
1.7694945,
1.190059842944,
4.126751272672
],
[
1.7694944999999997,
2.971472727328,
5.908164157056
],
[
1.7694944999999997,
4.126751272671999,
1.1900598429440004
],
[
3.538989,
2.359052157056,
0.5776392726720005
],
[
3.5389889999999995,
4.7391718429440015,
6.520584727328002
],
[
3.5389889999999995,
6.520584727328001,
4.7391718429440015
],
[
-3.53702043169785e-17,
0.5776392726720001,
2.359052157056
],
[
3.538989,
1.5829536395680002,
5.515270360432002
],
[
1.7694944999999997,
1.9661583604319997,
1.966158360432
],
[
1.7694944999999997,
5.132065639567999,
5.132065639568
],
[
3.5389889999999995,
5.515270360432001,
1.5829536395680006
]
] |
[
[
3.538989,
0,
2.167005775533846e-16
],
[
-4.3464086506154613e-16,
7.098224,
4.3464086506154613e-16
],
[
0,
0,
7.098224
]
] |
[
70,
70,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.777097
| 0
| 0
| 136
| 136
|
[
"Ni",
"P",
"Yb"
] |
mp-14983
|
mp-14983
|
Si4P4Ru
|
# generated using pymatgen
data_Si4P4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97029000
_cell_length_b 5.66587667
_cell_length_c 6.20829283
_cell_angle_alpha 85.59443350
_cell_angle_beta 111.72993924
_cell_angle_gamma 109.24558127
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si4P4Ru
_chemical_formula_sum 'Si4 P4 Ru1'
_cell_volume 153.12812072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.67022000 0.22438400 0.77361900 1
Si Si1 1 0.23746300 0.65624700 0.56771200 1
Si Si2 1 0.35884000 0.40551700 0.11910300 1
Si Si3 1 0.84426200 0.02717400 0.31063900 1
P P4 1 0.15994200 0.98483100 0.68128600 1
P P5 1 0.62157300 0.58897800 0.87793900 1
P P6 1 0.76643500 0.35779700 0.43642400 1
P P7 1 0.34135500 0.77300100 0.24128800 1
Ru Ru8 1 0.99981000 0.00027100 0.00048900 1
|
# generated using pymatgen
data_Si4P4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97029000
_cell_length_b 5.66587667
_cell_length_c 6.20829283
_cell_angle_alpha 85.59443350
_cell_angle_beta 111.72993924
_cell_angle_gamma 109.24558127
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si4P4Ru
_chemical_formula_sum 'Si4 P4 Ru1'
_cell_volume 153.12812077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.67022000 0.22438400 0.77361900 1.0
Si Si1 1 0.23746300 0.65624700 0.56771200 1.0
Si Si2 1 0.35884000 0.40551700 0.11910300 1.0
Si Si3 1 0.84426200 0.02717400 0.31063900 1.0
P P4 1 0.15994200 0.98483100 0.68128600 1.0
P P5 1 0.62157300 0.58897800 0.87793900 1.0
P P6 1 0.76643500 0.35779700 0.43642400 1.0
P P7 1 0.34135500 0.77300100 0.24128800 1.0
Ru Ru8 1 0.99981000 0.00027100 0.00048900 1.0
|
[
[
4.519258143706997,
4.143434541161846,
2.9763234379625194
],
[
1.7278554325354791,
1.8363701288111747,
3.2703521623776095
],
[
2.7488495799829655,
3.1758001334855366,
6.387926544043133
],
[
5.685096829504244,
5.196954228561961,
6.256735822923894
],
[
0.7663328652717719,
0.08103463383282965,
2.2795909417064455
],
[
3.62490018087962,
2.19572926806232,
2.0804739711956195
],
[
4.718415838620929,
3.430726148813023,
5.188714616372353
],
[
1.993060749023366,
1.2126561306228834,
5.437251224714345
],
[
6.4526972322155105,
5.340673310505704,
8.480180256971334
]
] |
[
[
4.617097404482376,
0,
1.840161471616584
],
[
1.836974896436921,
5.342121025303561,
0.43522938839248126
],
[
0,
0,
6.20829283
]
] |
[
14,
14,
14,
14,
15,
15,
15,
15,
44
] |
[
1,
1,
1
] | -0.358363
| 1.4917
| 0
| 1
| 1
|
[
"Si",
"P",
"Ru"
] |
mp-1102498
|
mp-1102498
|
Ce2PPt8
|
# generated using pymatgen
data_Ce2PPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16968373
_cell_length_b 9.16968373
_cell_length_c 4.29628500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.46786690
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2PPt8
_chemical_formula_sum 'Ce2 P1 Pt8'
_cell_volume 204.77833119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61709000 0.37071400 0.50000000 1
Ce Ce1 1 0.37071400 0.61709000 0.50000000 1
P P2 1 0.22624900 0.22624900 0.00000000 1
Pt Pt3 1 0.10992600 0.89007500 0.00000000 1
Pt Pt4 1 0.89007500 0.10992600 0.00000000 1
Pt Pt5 1 0.49083700 0.98591800 0.00000000 1
Pt Pt6 1 0.98591800 0.49083700 0.00000000 1
Pt Pt7 1 0.19436600 0.79190800 0.50000000 1
Pt Pt8 1 0.79190800 0.19436600 0.50000000 1
Pt Pt9 1 0.00079600 0.00079600 0.50000000 1
Pt Pt10 1 0.63572000 0.63572000 0.00000000 1
|
# generated using pymatgen
data_Ce2PPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44329600
_cell_length_b 17.51293600
_cell_length_c 4.29628500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2PPt8
_chemical_formula_sum 'Ce4 P2 Pt16'
_cell_volume 409.55666251
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00609800 0.37681200 0.50000000 1.0
Ce Ce1 1 0.50609800 0.12318800 0.50000000 1.0
Ce Ce2 1 0.50609800 0.87681200 0.50000000 1.0
Ce Ce3 1 0.00609800 0.62318800 0.50000000 1.0
P P4 1 0.77375100 0.00000000 0.00000000 1.0
P P5 1 0.27375100 0.50000000 0.00000000 1.0
Pt Pt6 1 0.49999950 0.39007450 0.00000000 1.0
Pt Pt7 1 0.99999950 0.10992550 0.00000000 1.0
Pt Pt8 1 0.26162250 0.24754050 0.00000000 1.0
Pt Pt9 1 0.76162250 0.25245950 0.00000000 1.0
Pt Pt10 1 0.50686300 0.29877100 0.50000000 1.0
Pt Pt11 1 0.00686300 0.20122900 0.50000000 1.0
Pt Pt12 1 0.99920400 0.00000000 0.50000000 1.0
Pt Pt13 1 0.36428000 0.00000000 0.00000000 1.0
Pt Pt14 1 0.99999950 0.89007450 0.00000000 1.0
Pt Pt15 1 0.49999950 0.60992550 0.00000000 1.0
Pt Pt16 1 0.76162250 0.74754050 0.00000000 1.0
Pt Pt17 1 0.26162250 0.75245950 0.00000000 1.0
Pt Pt18 1 0.00686300 0.79877100 0.50000000 1.0
Pt Pt19 1 0.50686300 0.70122900 0.50000000 1.0
Pt Pt20 1 0.49920400 0.50000000 0.50000000 1.0
Pt Pt21 1 0.86428000 0.50000000 0.00000000 1.0
|
[
[
2.1481425000000005,
1.9903674839154548,
6.291856207502155
],
[
2.1481425000000005,
3.2710307708945208,
1.2425021795293656
],
[
4.296285000000001,
4.021960332838179,
-1.2500885396180215
],
[
7.440152606120594e-16,
4.626607682950469,
5.715697144728727
],
[
4.296285,
0.5713905243253147,
1.8383669744022946
],
[
4.2561072690474947e-16,
2.646631007842168,
3.717121640188697
],
[
4.296285,
0.07319828395314176,
4.6071963611564355
],
[
2.148142500000001,
4.1876882754086955,
4.17767176420945
],
[
2.1481425,
1.081662924611357,
3.35421472234554
],
[
2.148142500000001,
5.193865794568588,
-1.6143351919939175
],
[
4.296285,
1.8935286804751037,
-0.5885385003858511
]
] |
[
[
4.296285,
0,
2.6307158367373935e-16
],
[
8.35902700912575e-16,
5.198003405279191,
-1.615621226490204
],
[
0,
0,
9.16968373
]
] |
[
58,
58,
15,
78,
78,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.86989
| 0
| 0
| 38
| 38
|
[
"Ce",
"P",
"Pt"
] |
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