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-1222015
|
mp-1222015
|
MgCdAu2
|
# generated using pymatgen
data_MgCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21493000
_cell_length_b 3.21493000
_cell_length_c 7.32372500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCdAu2
_chemical_formula_sum 'Mg1 Cd1 Au2'
_cell_volume 75.69637307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.50000000 0.50000000 0.00000000 1
Au Au2 1 0.00000000 0.00000000 0.72949000 1
Au Au3 1 0.00000000 0.00000000 0.27051000 1
|
# generated using pymatgen
data_MgCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21493000
_cell_length_b 3.21493000
_cell_length_c 7.32372500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCdAu2
_chemical_formula_sum 'Mg1 Cd1 Au2'
_cell_volume 75.69637307
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.50000000 0.50000000 0.00000000 1.0
Au Au2 1 0.00000000 0.00000000 0.72949000 1.0
Au Au3 1 0.00000000 0.00000000 0.27051000 1.0
|
[
[
1.607465,
1.607465,
3.6618625
],
[
1.607465,
1.607465,
1.9685768669914e-16
],
[
0,
0,
5.3425841502499996
],
[
0,
0,
1.9811408497499996
]
] |
[
[
3.21493,
0,
1.9685768669914e-16
],
[
-1.9685768669914e-16,
3.21493,
1.9685768669914e-16
],
[
0,
0,
7.323725
]
] |
[
12,
48,
79,
79
] |
[
1,
1,
1
] | -0.401489
| 0
| 0
| 123
| 123
|
[
"Au",
"Cd",
"Mg"
] |
mp-36515
|
mp-36515
|
Pr2USe4
|
# generated using pymatgen
data_Pr2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70755838
_cell_length_b 7.70755838
_cell_length_c 7.70755838
_cell_angle_alpha 109.33885962
_cell_angle_beta 109.33885962
_cell_angle_gamma 109.73626823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2USe4
_chemical_formula_sum 'Pr4 U2 Se8'
_cell_volume 352.46954940
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49885000 0.87500000 0.12385000 1
Pr Pr1 1 0.75115000 0.37500000 0.87615000 1
Pr Pr2 1 0.12500000 0.24885000 0.62385000 1
Pr Pr3 1 0.62500000 0.50115000 0.37615000 1
U U4 1 0.25000000 0.75000000 0.50000000 1
U U5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.02991800 0.63102500 0.75101500 1
Se Se7 1 0.52890400 0.63001100 0.74898500 1
Se Se8 1 0.88102500 0.77991800 0.25101500 1
Se Se9 1 0.36897500 0.11998900 0.39889300 1
Se Se10 1 0.72109600 0.97008200 0.60110700 1
Se Se11 1 0.88001100 0.27890400 0.24898500 1
Se Se12 1 0.36998900 0.11897500 0.89889300 1
Se Se13 1 0.22008200 0.47109600 0.10110700 1
|
# generated using pymatgen
data_Pr2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91445400
_cell_length_b 8.91445400
_cell_length_c 8.87078600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2USe4
_chemical_formula_sum 'Pr8 U4 Se16'
_cell_volume 704.93909978
_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 0.87385000 0.75000000 0.37500000 1.0
Pr Pr1 1 0.62615000 0.75000000 0.87500000 1.0
Pr Pr2 1 0.25000000 0.62615000 0.12500000 1.0
Pr Pr3 1 0.25000000 0.87385000 0.62500000 1.0
Pr Pr4 1 0.37385000 0.25000000 0.87500000 1.0
Pr Pr5 1 0.12615000 0.25000000 0.37500000 1.0
Pr Pr6 1 0.75000000 0.12615000 0.62500000 1.0
Pr Pr7 1 0.75000000 0.37385000 0.12500000 1.0
U U8 1 0.50000000 0.00000000 0.25000000 1.0
U U9 1 0.00000000 0.00000000 0.00000000 1.0
U U10 1 0.00000000 0.50000000 0.75000000 1.0
U U11 1 0.50000000 0.50000000 0.50000000 1.0
Se Se12 1 0.07495400 0.32393900 0.04503600 1.0
Se Se13 1 0.32393900 0.57495400 0.79503600 1.0
Se Se14 1 0.17606100 0.92504600 0.29503600 1.0
Se Se15 1 0.32393900 0.92504600 0.95496400 1.0
Se Se16 1 0.17606100 0.57495400 0.45496400 1.0
Se Se17 1 0.42504600 0.17606100 0.54503600 1.0
Se Se18 1 0.57495400 0.67606100 0.20496400 1.0
Se Se19 1 0.92504600 0.82393900 0.70496400 1.0
Se Se20 1 0.57495400 0.82393900 0.54503600 1.0
Se Se21 1 0.82393900 0.07495400 0.29503600 1.0
Se Se22 1 0.67606100 0.42504600 0.79503600 1.0
Se Se23 1 0.82393900 0.42504600 0.45496400 1.0
Se Se24 1 0.67606100 0.07495400 0.95496400 1.0
Se Se25 1 0.92504600 0.67606100 0.04503600 1.0
Se Se26 1 0.07495400 0.17606100 0.70496400 1.0
Se Se27 1 0.42504600 0.32393900 0.20496400 1.0
|
[
[
3.6539304029589643,
4.723212456585165,
-1.301017773855375
],
[
-0.9043580377882324,
3.1367563522166155,
5.129605917204575
],
[
0.4740658171593642,
3.9299844044008903,
1.2758267272831667
],
[
4.084746202430766,
0.7859968808801778,
0.0003693207075673538
],
[
2.731715923399915,
1.5719937617603565,
3.853779190155751
],
[
0,
0,
0
],
[
-1.3735118628401608,
5.533480921146924,
-0.7763135052391209
],
[
-1.3624247146704667,
5.539869503794718,
3.0774707895457034
],
[
3.5332973024579175,
3.3257288663053504,
1.5675203846406662
],
[
1.7623827923969655,
4.534233654521382,
4.065852836514502
],
[
1.5658893501570457,
2.3201055929821104,
-1.0536677240024692
],
[
5.353624105047012,
0.1881299254324323,
2.8689125840670235
],
[
-0.06104416577408739,
1.3838701243029707,
2.800111465904771
],
[
5.198555962747499,
2.3264815996798096,
-2.3403184487512054
]
] |
[
[
7.27267150121923,
0,
-2.5523920950469656
],
[
-3.6184793088387983,
6.287975047041424,
-2.602774189283068
],
[
0,
0,
7.707558380000001
]
] |
[
59,
59,
59,
59,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.851886
| 0
| 0.050122
| 122
| 122
|
[
"Pr",
"Se",
"U"
] |
mp-2337
|
mp-2337
|
HfCo2
|
# generated using pymatgen
data_HfCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86483384
_cell_length_b 4.86483384
_cell_length_c 4.86483384
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCo2
_chemical_formula_sum 'Hf2 Co4'
_cell_volume 81.41211497
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.75000000 0.75000000 0.75000000 1
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.12500000 0.62500000 0.12500000 1
Co Co3 1 0.12500000 0.12500000 0.62500000 1
Co Co4 1 0.62500000 0.12500000 0.12500000 1
Co Co5 1 0.12500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_HfCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87991400
_cell_length_b 6.87991400
_cell_length_c 6.87991400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCo2
_chemical_formula_sum 'Hf8 Co16'
_cell_volume 325.64845920
_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
Hf Hf0 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf1 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf2 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf3 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf4 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf5 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf6 1 0.75000000 0.75000000 0.25000000 1.0
Hf Hf7 1 0.00000000 0.00000000 0.00000000 1.0
Co Co8 1 0.37500000 0.37500000 0.62500000 1.0
Co Co9 1 0.12500000 0.37500000 0.87500000 1.0
Co Co10 1 0.37500000 0.12500000 0.87500000 1.0
Co Co11 1 0.12500000 0.12500000 0.62500000 1.0
Co Co12 1 0.37500000 0.87500000 0.12500000 1.0
Co Co13 1 0.12500000 0.87500000 0.37500000 1.0
Co Co14 1 0.37500000 0.62500000 0.37500000 1.0
Co Co15 1 0.12500000 0.62500000 0.12500000 1.0
Co Co16 1 0.87500000 0.37500000 0.12500000 1.0
Co Co17 1 0.62500000 0.37500000 0.37500000 1.0
Co Co18 1 0.87500000 0.12500000 0.37500000 1.0
Co Co19 1 0.62500000 0.12500000 0.12500000 1.0
Co Co20 1 0.87500000 0.87500000 0.62500000 1.0
Co Co21 1 0.62500000 0.87500000 0.87500000 1.0
Co Co22 1 0.87500000 0.62500000 0.87500000 1.0
Co Co23 1 0.62500000 0.62500000 0.62500000 1.0
|
[
[
1.4043565635434003,
0.9930300492853751,
2.4324169200000005
],
[
2.808713127086801,
1.9860600985707493,
4.864833839999999
],
[
4.915247972401901,
3.475605172498813,
8.51345922
],
[
4.213069690630202,
1.4895450739280622,
7.29725076
],
[
4.915247972401901,
3.475605172498813,
6.081042299999999
],
[
2.8087131270868007,
3.475605172498813,
7.297250759999999
]
] |
[
[
4.213069690630202,
0,
2.4324169199999996
],
[
1.4043565635433994,
3.9721201971415003,
2.432416919999999
],
[
0,
0,
4.86483384
]
] |
[
72,
72,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.369197
| 0
| 0
| 227
| 227
|
[
"Hf",
"Co"
] |
mp-22126
|
mp-22126
|
U2S3
|
# generated using pymatgen
data_U2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80407400
_cell_length_b 10.44537900
_cell_length_c 10.50978400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2S3
_chemical_formula_sum 'U8 S12'
_cell_volume 417.60621127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.31722100 0.98970600 1
U U1 1 0.75000000 0.68277900 0.01029400 1
U U2 1 0.75000000 0.81722100 0.51029400 1
U U3 1 0.25000000 0.18277900 0.48970600 1
U U4 1 0.25000000 0.50934400 0.31342600 1
U U5 1 0.75000000 0.49065600 0.68657400 1
U U6 1 0.75000000 0.00934400 0.18657400 1
U U7 1 0.25000000 0.99065600 0.81342600 1
S S8 1 0.25000000 0.86938100 0.05168400 1
S S9 1 0.75000000 0.13061900 0.94831600 1
S S10 1 0.75000000 0.36938100 0.44831600 1
S S11 1 0.25000000 0.63061900 0.55168400 1
S S12 1 0.25000000 0.55442800 0.87327200 1
S S13 1 0.75000000 0.44557200 0.12672800 1
S S14 1 0.75000000 0.05442800 0.62672800 1
S S15 1 0.25000000 0.94557200 0.37327200 1
S S16 1 0.25000000 0.20438000 0.22618100 1
S S17 1 0.75000000 0.79562000 0.77381900 1
S S18 1 0.75000000 0.70438000 0.27381900 1
S S19 1 0.25000000 0.29562000 0.72618100 1
|
# generated using pymatgen
data_U2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80407400
_cell_length_b 10.44537900
_cell_length_c 10.50978400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2S3
_chemical_formula_sum 'U8 S12'
_cell_volume 417.60621127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.31722100 0.98970600 1.0
U U1 1 0.75000000 0.68277900 0.01029400 1.0
U U2 1 0.75000000 0.81722100 0.51029400 1.0
U U3 1 0.25000000 0.18277900 0.48970600 1.0
U U4 1 0.25000000 0.50934400 0.31342600 1.0
U U5 1 0.75000000 0.49065600 0.68657400 1.0
U U6 1 0.75000000 0.00934400 0.18657400 1.0
U U7 1 0.25000000 0.99065600 0.81342600 1.0
S S8 1 0.25000000 0.86938100 0.05168400 1.0
S S9 1 0.75000000 0.13061900 0.94831600 1.0
S S10 1 0.75000000 0.36938100 0.44831600 1.0
S S11 1 0.25000000 0.63061900 0.55168400 1.0
S S12 1 0.25000000 0.55442800 0.87327200 1.0
S S13 1 0.75000000 0.44557200 0.12672800 1.0
S S14 1 0.75000000 0.05442800 0.62672800 1.0
S S15 1 0.25000000 0.94557200 0.37327200 1.0
S S16 1 0.25000000 0.20438000 0.22618100 1.0
S S17 1 0.75000000 0.79562000 0.77381900 1.0
S S18 1 0.75000000 0.70438000 0.27381900 1.0
S S19 1 0.25000000 0.29562000 0.72618100 1.0
|
[
[
0.9510184999999998,
3.313493571759,
10.401596283504
],
[
2.8530554999999995,
7.1318854282410005,
0.1081877164960006
],
[
2.8530554999999995,
8.536183071759,
5.363079716496001
],
[
0.9510184999999999,
1.909195928241,
5.1467042835039996
],
[
0.9510184999999997,
5.320291121376001,
3.294039559984
],
[
2.8530554999999995,
5.125087878624,
7.2157444400160005
],
[
2.8530555,
0.09760162137600001,
1.9608524400160001
],
[
0.9510184999999993,
10.347777378624,
8.548931559984
],
[
0.9510184999999994,
9.081014040399001,
0.5431876762560006
],
[
2.8530555,
1.3643649596010003,
9.966596323744001
],
[
2.8530554999999995,
3.8583245403990003,
4.711704323744001
],
[
0.9510184999999995,
6.587054459601001,
5.798079676256
],
[
0.9510184999999997,
5.791210588212,
9.177900093248
],
[
2.8530554999999995,
4.6541684117880004,
1.3318839067520005
],
[
2.8530555,
0.568521088212,
6.586775906752
],
[
0.9510184999999994,
9.876857911788,
3.9230080932480007
],
[
0.9510184999999999,
2.13482656002,
2.3771134549040003
],
[
2.8530554999999995,
8.31055243998,
8.132670545096001
],
[
2.8530554999999995,
7.357516060020001,
2.8777785450960005
],
[
0.9510184999999998,
3.0878629399800004,
7.632005454904
]
] |
[
[
3.804074,
0,
2.329323523909834e-16
],
[
-6.395949979115491e-16,
10.445379,
6.395949979115491e-16
],
[
0,
0,
10.509784
]
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.776438
| 0
| 0
| 62
| 62
|
[
"S",
"U"
] |
mp-8181
|
mp-8181
|
Li2CeN2
|
# generated using pymatgen
data_Li2CeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59128162
_cell_length_b 3.59128162
_cell_length_c 5.47157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999291
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeN2
_chemical_formula_sum 'Li2 Ce1 N2'
_cell_volume 61.11411780
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.39425100 1
Li Li1 1 0.33333300 0.66666700 0.60574900 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.66666700 0.33333300 0.77430900 1
N N4 1 0.33333300 0.66666700 0.22569100 1
|
# generated using pymatgen
data_Li2CeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59128162
_cell_length_b 3.59128162
_cell_length_c 5.47157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CeN2
_chemical_formula_sum 'Li2 Ce1 N2'
_cell_volume 61.11411359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.39425100 1.0
Li Li1 1 0.33333333 0.66666667 0.60574900 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.66666667 0.33333333 0.77430900 1.0
N N4 1 0.33333333 0.66666667 0.22569100 1.0
|
[
[
-1.4651717618741367e-15,
2.0734273359762527,
3.3143980559300004
],
[
1.7956410024304046,
1.036713667988126,
2.157171944070001
],
[
0,
0,
0
],
[
-1.4651717618741367e-15,
2.0734273359762527,
1.234884104870001
],
[
1.7956410024304046,
1.036713667988126,
4.236685895130001
]
] |
[
[
3.591282004860809,
0,
1.0173273945481067e-15
],
[
-1.7956410024304057,
3.1101410039643786,
2.1990257703848606e-16
],
[
0,
0,
5.47157
]
] |
[
3,
3,
58,
7,
7
] |
[
1,
1,
1
] | -1.131878
| 1.2874
| 0
| 164
| 164
|
[
"Li",
"Ce",
"N"
] |
mp-1225929
|
mp-1225929
|
CsBa2Co2F9
|
# generated using pymatgen
data_CsBa2Co2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96310093
_cell_length_b 7.96310093
_cell_length_c 7.96310101
_cell_angle_alpha 44.31315379
_cell_angle_beta 44.31315379
_cell_angle_gamma 44.31315708
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBa2Co2F9
_chemical_formula_sum 'Cs1 Ba2 Co2 F9'
_cell_volume 223.96378266
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21449000 0.21449000 0.21449000 1
Ba Ba1 1 0.99915300 0.99915300 0.99915300 1
Ba Ba2 1 0.79302600 0.79302600 0.79302600 1
Co Co3 1 0.38944300 0.38944300 0.38944300 1
Co Co4 1 0.60542200 0.60542200 0.60542200 1
F F5 1 0.26562600 0.77171800 0.26562600 1
F F6 1 0.77171800 0.26562600 0.26562600 1
F F7 1 0.26562600 0.26562600 0.77171800 1
F F8 1 0.73448600 0.21790100 0.73448600 1
F F9 1 0.21790100 0.73448600 0.73448600 1
F F10 1 0.73448600 0.73448600 0.21790100 1
F F11 1 0.98761500 0.51050500 0.51050500 1
F F12 1 0.51050500 0.51050500 0.98761500 1
F F13 1 0.51050500 0.98761500 0.51050500 1
|
# generated using pymatgen
data_CsBa2Co2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00639180
_cell_length_b 6.00639180
_cell_length_c 21.50508234
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBa2Co2F9
_chemical_formula_sum 'Cs3 Ba6 Co6 F27'
_cell_volume 671.89136209
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.21449000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.54782333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.88115667 1.0
Ba Ba3 1 0.66666667 0.33333333 0.33248633 1.0
Ba Ba4 1 0.66666667 0.33333333 0.12635933 1.0
Ba Ba5 1 0.33333333 0.66666667 0.66581967 1.0
Ba Ba6 1 0.33333333 0.66666667 0.45969267 1.0
Ba Ba7 1 0.00000000 0.00000000 0.99915300 1.0
Ba Ba8 1 0.00000000 0.00000000 0.79302600 1.0
Co Co9 1 0.33333333 0.66666667 0.05610967 1.0
Co Co10 1 0.33333333 0.66666667 0.27208867 1.0
Co Co11 1 0.00000000 0.00000000 0.38944300 1.0
Co Co12 1 0.00000000 0.00000000 0.60542200 1.0
Co Co13 1 0.66666667 0.33333333 0.72277633 1.0
Co Co14 1 0.66666667 0.33333333 0.93875533 1.0
F F15 1 0.16463600 0.83536400 0.10099000 1.0
F F16 1 0.67072800 0.83536400 0.10099000 1.0
F F17 1 0.16463600 0.32927200 0.10099000 1.0
F F18 1 0.50552833 0.49447167 0.22895767 1.0
F F19 1 0.98894333 0.49447167 0.22895767 1.0
F F20 1 0.50552833 0.01105667 0.22895767 1.0
F F21 1 0.98474000 0.49237000 0.00287500 1.0
F F22 1 0.50763000 0.01526000 0.00287500 1.0
F F23 1 0.50763000 0.49237000 0.00287500 1.0
F F24 1 0.83130267 0.16869733 0.43432333 1.0
F F25 1 0.33739467 0.16869733 0.43432333 1.0
F F26 1 0.83130267 0.66260533 0.43432333 1.0
F F27 1 0.17219500 0.82780500 0.56229100 1.0
F F28 1 0.65561000 0.82780500 0.56229100 1.0
F F29 1 0.17219500 0.34439000 0.56229100 1.0
F F30 1 0.65140667 0.82570333 0.33620833 1.0
F F31 1 0.17429667 0.34859333 0.33620833 1.0
F F32 1 0.17429667 0.82570333 0.33620833 1.0
F F33 1 0.49796933 0.50203067 0.76765667 1.0
F F34 1 0.00406133 0.50203067 0.76765667 1.0
F F35 1 0.49796933 0.99593867 0.76765667 1.0
F F36 1 0.83886167 0.16113833 0.89562433 1.0
F F37 1 0.32227667 0.16113833 0.89562433 1.0
F F38 1 0.83886167 0.67772333 0.89562433 1.0
F F39 1 0.31807333 0.15903667 0.66954167 1.0
F F40 1 0.84096333 0.68192667 0.66954167 1.0
F F41 1 0.84096333 0.15903667 0.66954167 1.0
|
[
[
1.690840862658545,
1.084437469878008,
3.810828984761327
],
[
7.876398528825927,
5.051605908625208,
4.546885897111308
],
[
6.251483826521775,
4.009450832148245,
8.537260160463312
],
[
3.070008569519939,
1.9689802861751173,
8.387047400553758
],
[
4.772587331588707,
3.0609459736513744,
4.205950101197036
],
[
4.909268578116895,
1.3429753712239063,
7.900358078071127
],
[
3.26819248689157,
3.901719965403125,
7.900358078071126
],
[
2.093949811107924,
1.342975371223906,
6.753935963230055
],
[
2.9163187337789345,
3.713479134229187,
4.650851334823678
],
[
4.591419886505385,
1.10168310468501,
4.650851334823679
],
[
5.790008587116527,
3.713479134229187,
5.8210426601067775
],
[
5.1313476352046274,
4.993271070043212,
11.288027340355274
],
[
4.02434945494662,
2.581056229008683,
10.20725654134675
],
[
6.678445423520812,
2.581056229008683,
11.288027340355278
]
] |
[
[
5.562859652017758,
0,
2.265244490806161
],
[
2.3202158417513927,
5.055888245969545,
2.265244490806161
],
[
0,
0,
7.96310101
]
] |
[
55,
56,
56,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.192941
| 0
| 0.026348
| 160
| 160
|
[
"Ba",
"Co",
"Cs",
"F"
] |
mp-1218000
|
mp-1218000
|
Ta4C3
|
# generated using pymatgen
data_Ta4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41286404
_cell_length_b 10.41286404
_cell_length_c 10.41286403
_cell_angle_alpha 17.31660285
_cell_angle_beta 17.31660285
_cell_angle_gamma 17.31660409
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4C3
_chemical_formula_sum 'Ta4 C3'
_cell_volume 87.28714724
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.62658100 0.62658100 0.62658100 1
Ta Ta1 1 0.37531800 0.37531800 0.37531800 1
Ta Ta2 1 0.79040300 0.79040300 0.79040300 1
Ta Ta3 1 0.20568000 0.20568000 0.20568000 1
C C4 1 0.49749700 0.49749700 0.49749700 1
C C5 1 0.00406300 0.00406300 0.00406300 1
C C6 1 0.91545800 0.91545800 0.91545800 1
|
# generated using pymatgen
data_Ta4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13513389
_cell_length_b 3.13513389
_cell_length_c 30.76300447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta4C3
_chemical_formula_sum 'Ta12 C9'
_cell_volume 261.86144787
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.29324767 1.0
Ta Ta1 1 0.33333333 0.66666667 0.04198467 1.0
Ta Ta2 1 0.66666667 0.33333333 0.12373633 1.0
Ta Ta3 1 0.00000000 0.00000000 0.20568000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.62658100 1.0
Ta Ta5 1 0.00000000 0.00000000 0.37531800 1.0
Ta Ta6 1 0.33333333 0.66666667 0.45706967 1.0
Ta Ta7 1 0.66666667 0.33333333 0.53901333 1.0
Ta Ta8 1 0.66666667 0.33333333 0.95991433 1.0
Ta Ta9 1 0.66666667 0.33333333 0.70865133 1.0
Ta Ta10 1 0.00000000 0.00000000 0.79040300 1.0
Ta Ta11 1 0.33333333 0.66666667 0.87234667 1.0
C C12 1 0.33333333 0.66666667 0.16416367 1.0
C C13 1 0.00000000 0.00000000 0.00406300 1.0
C C14 1 0.66666667 0.33333333 0.24879133 1.0
C C15 1 0.00000000 0.00000000 0.49749700 1.0
C C16 1 0.66666667 0.33333333 0.33739633 1.0
C C17 1 0.33333333 0.66666667 0.58212467 1.0
C C18 1 0.66666667 0.33333333 0.83083033 1.0
C C19 1 0.33333333 0.66666667 0.67072967 1.0
C C20 1 0.00000000 0.00000000 0.91545800 1.0
|
[
[
2.890526089944707,
1.6946460797166383,
1.8436713314763273
],
[
1.7314065875375528,
1.0150821319942498,
9.455597833842411
],
[
3.646265196471911,
2.1377177816535617,
7.293603996847966
],
[
0.9488372711266816,
0.5562805218736574,
4.181858895910794
],
[
2.2950393615019,
1.345526501315534,
5.754226887333829
],
[
0.018743318906007913,
0.010988758072601473,
10.28977683698267
],
[
4.223165453865664,
2.4759405581165628,
3.50510561565618
]
] |
[
[
3.0994048801207477,
0,
0.47196734486093495
],
[
1.5137673832334029,
2.704592191139914,
0.47196734486093495
],
[
0,
0,
10.41286403
]
] |
[
73,
73,
73,
73,
6,
6,
6
] |
[
1,
1,
1
] | -0.552441
| 0
| 0.032997
| 160
| 160
|
[
"C",
"Ta"
] |
mp-1176628
|
mp-1176628
|
LiMnF4
|
# generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55489000
_cell_length_b 4.64081200
_cell_length_c 5.33779772
_cell_angle_alpha 84.89122534
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li2 Mn2 F8'
_cell_volume 137.05751517
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35464600 0.50000000 0.75000000 1
Li Li1 1 0.64535400 0.50000000 0.25000000 1
Mn Mn2 1 0.84528700 0.00000000 0.75000000 1
Mn Mn3 1 0.15471300 0.00000000 0.25000000 1
F F4 1 0.09786400 0.77265800 0.91126500 1
F F5 1 0.90213600 0.77265800 0.41126500 1
F F6 1 0.61910500 0.74439600 0.90164600 1
F F7 1 0.38089500 0.74439600 0.40164600 1
F F8 1 0.61910500 0.25560400 0.59835400 1
F F9 1 0.38089500 0.25560400 0.09835400 1
F F10 1 0.09786400 0.22734200 0.58873500 1
F F11 1 0.90213600 0.22734200 0.08873500 1
|
# generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64081200
_cell_length_b 5.55489000
_cell_length_c 5.33779772
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.10877466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF4
_chemical_formula_sum 'Li2 Mn2 F8'
_cell_volume 137.05751511
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64535400 0.75000000 1.0
Li Li1 1 0.50000000 0.35464600 0.25000000 1.0
Mn Mn2 1 0.00000000 0.15471300 0.75000000 1.0
Mn Mn3 1 0.00000000 0.84528700 0.25000000 1.0
F F4 1 0.22734200 0.90213600 0.91126500 1.0
F F5 1 0.22734200 0.09786400 0.41126500 1.0
F F6 1 0.25560400 0.38089500 0.90164600 1.0
F F7 1 0.25560400 0.61910500 0.40164600 1.0
F F8 1 0.74439600 0.38089500 0.59835400 1.0
F F9 1 0.74439600 0.61910500 0.09835400 1.0
F F10 1 0.77265800 0.90213600 0.58873500 1.0
F F11 1 0.77265800 0.09786400 0.08873500 1.0
|
[
[
1.963920500435388,
3.987444748162173,
3.5848704810600007
],
[
2.2015775001451297,
1.329148249387391,
1.9700195189400005
],
[
-0.35648549956461223,
3.9874447481621735,
0.8594136965700002
],
[
-0.11882849985487073,
1.329148249387391,
4.69547630343
],
[
0.621914470023005,
4.844825117912003,
5.011266245040001
],
[
0.8595714697327466,
2.1865286191372215,
0.5436237549599999
],
[
0.7576451441274219,
4.793684809868574,
2.11582982655
],
[
0.9953021438371633,
2.1353883110937923,
3.4390601734500006
],
[
3.1701958567433555,
3.181204686455772,
2.1158298265500006
],
[
3.407852856453097,
0.5229081876809898,
3.4390601734500006
],
[
3.305926530847771,
3.1300643784123423,
5.011266245040001
],
[
3.5435835305575125,
0.4717678796375605,
0.54362375496
]
] |
[
[
4.640812,
0,
2.8416777806223137e-16
],
[
-0.47531399941948294,
5.316592997549564,
3.2684584461470203e-16
],
[
0,
0,
5.55489
]
] |
[
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.918131
| 2.0991
| 0.017476
| 13
| 13
|
[
"F",
"Li",
"Mn"
] |
mp-1205563
|
mp-1205563
|
Ho2MgCu2
|
# generated using pymatgen
data_Ho2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68233500
_cell_length_b 7.68233500
_cell_length_c 3.61785700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgCu2
_chemical_formula_sum 'Ho4 Mg2 Cu4'
_cell_volume 213.51966505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67682500 0.17682500 0.50000000 1
Ho Ho1 1 0.32317500 0.82317500 0.50000000 1
Ho Ho2 1 0.17682500 0.32317500 0.50000000 1
Ho Ho3 1 0.82317500 0.67682500 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.11918000 0.61918000 0.00000000 1
Cu Cu7 1 0.88082000 0.38082000 0.00000000 1
Cu Cu8 1 0.61918000 0.88082000 0.00000000 1
Cu Cu9 1 0.38082000 0.11918000 0.00000000 1
|
# generated using pymatgen
data_Ho2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68233500
_cell_length_b 7.68233500
_cell_length_c 3.61785700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgCu2
_chemical_formula_sum 'Ho4 Mg2 Cu4'
_cell_volume 213.51966505
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17682500 0.67682500 0.50000000 1.0
Ho Ho1 1 0.82317500 0.32317500 0.50000000 1.0
Ho Ho2 1 0.32317500 0.17682500 0.50000000 1.0
Ho Ho3 1 0.67682500 0.82317500 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.61918000 0.11918000 0.00000000 1.0
Cu Cu7 1 0.38082000 0.88082000 0.00000000 1.0
Cu Cu8 1 0.88082000 0.61918000 0.00000000 1.0
Cu Cu9 1 0.11918000 0.38082000 0.00000000 1.0
|
[
[
1.8089284999999997,
5.199596386375,
1.3584288863750005
],
[
1.8089284999999997,
2.482738613625,
6.323906113625
],
[
1.8089285,
1.358428886375,
2.482738613625
],
[
1.8089284999999995,
6.323906113625,
5.199596386375001
],
[
0,
0,
0
],
[
-2.35203674193192e-16,
3.8411675,
3.8411675000000005
],
[
-5.606314778068918e-17,
0.9155806852999999,
4.756748185299999
],
[
3.6178569999999994,
6.766754314700001,
2.925586814700001
],
[
3.6178569999999994,
4.756748185299998,
6.766754314700001
],
[
-1.7914052641250277e-16,
2.9255868147,
0.9155806853
]
] |
[
[
3.617857,
0,
2.215298497411423e-16
],
[
-4.704073483863841e-16,
7.682335,
4.704073483863841e-16
],
[
0,
0,
7.682335
]
] |
[
67,
67,
67,
67,
12,
12,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.23527
| 0
| 0
| 127
| 127
|
[
"Cu",
"Ho",
"Mg"
] |
mp-11014
|
mp-11014
|
K2TeOF4
|
# generated using pymatgen
data_K2TeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83890020
_cell_length_b 7.83890020
_cell_length_c 6.72101500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.51154506
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TeOF4
_chemical_formula_sum 'K4 Te2 O2 F8'
_cell_volume 309.26006263
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42695700 0.57304300 0.25000000 1
K K1 1 0.57304300 0.42695700 0.75000000 1
K K2 1 0.75047200 0.24952800 0.25000000 1
K K3 1 0.24952800 0.75047200 0.75000000 1
Te Te4 1 0.11002300 0.88997700 0.25000000 1
Te Te5 1 0.88997700 0.11002300 0.75000000 1
O O6 1 0.76284500 0.23715500 0.75000000 1
O O7 1 0.23715500 0.76284500 0.25000000 1
F F8 1 0.12298300 0.34759600 0.53258400 1
F F9 1 0.34759600 0.12298300 0.46741600 1
F F10 1 0.12298300 0.34759600 0.96741600 1
F F11 1 0.34759600 0.12298300 0.03258400 1
F F12 1 0.87701700 0.65240400 0.03258400 1
F F13 1 0.65240400 0.87701700 0.96741600 1
F F14 1 0.65240400 0.87701700 0.53258400 1
F F15 1 0.87701700 0.65240400 0.46741600 1
|
# generated using pymatgen
data_K2TeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43772800
_cell_length_b 14.29507200
_cell_length_c 6.72101500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TeOF4
_chemical_formula_sum 'K8 Te4 O4 F16'
_cell_volume 618.52012547
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.57304300 0.25000000 1.0
K K1 1 0.50000000 0.92695700 0.75000000 1.0
K K2 1 0.50000000 0.74952800 0.25000000 1.0
K K3 1 0.00000000 0.75047200 0.75000000 1.0
K K4 1 0.50000000 0.07304300 0.25000000 1.0
K K5 1 0.00000000 0.42695700 0.75000000 1.0
K K6 1 0.00000000 0.24952800 0.25000000 1.0
K K7 1 0.50000000 0.25047200 0.75000000 1.0
Te Te8 1 0.00000000 0.88997700 0.25000000 1.0
Te Te9 1 0.50000000 0.61002300 0.75000000 1.0
Te Te10 1 0.50000000 0.38997700 0.25000000 1.0
Te Te11 1 0.00000000 0.11002300 0.75000000 1.0
O O12 1 0.50000000 0.73715500 0.75000000 1.0
O O13 1 0.00000000 0.76284500 0.25000000 1.0
O O14 1 0.00000000 0.23715500 0.75000000 1.0
O O15 1 0.50000000 0.26284500 0.25000000 1.0
F F16 1 0.73528950 0.61230650 0.53258400 1.0
F F17 1 0.23528950 0.88769350 0.46741600 1.0
F F18 1 0.73528950 0.61230650 0.96741600 1.0
F F19 1 0.23528950 0.88769350 0.03258400 1.0
F F20 1 0.76471050 0.88769350 0.03258400 1.0
F F21 1 0.26471050 0.61230650 0.96741600 1.0
F F22 1 0.26471050 0.61230650 0.53258400 1.0
F F23 1 0.76471050 0.88769350 0.46741600 1.0
F F24 1 0.23528950 0.11230650 0.53258400 1.0
F F25 1 0.73528950 0.38769350 0.46741600 1.0
F F26 1 0.23528950 0.11230650 0.96741600 1.0
F F27 1 0.73528950 0.38769350 0.03258400 1.0
F F28 1 0.26471050 0.38769350 0.03258400 1.0
F F29 1 0.76471050 0.11230650 0.96741600 1.0
F F30 1 0.76471050 0.11230650 0.53258400 1.0
F F31 1 0.26471050 0.38769350 0.46741600 1.0
|
[
[
2.5062129973141007,
1.68025375,
5.5650837137354
],
[
3.363729402773265,
5.04076125,
-0.36968839044991675
],
[
4.405227412878365,
1.68025375,
1.9429736299511038
],
[
1.464714987209002,
5.04076125,
3.25242169333438
],
[
0.6458286726848129,
1.68025375,
1.4340722963584385
],
[
5.224113727402554,
5.04076125,
3.7613230269270446
],
[
4.477856210194647,
5.04076125,
2.1042469684607137
],
[
1.3920861898927195,
1.68025375,
3.091148354824769
],
[
0.7219031261899455,
3.5795050527599996,
5.7530751491244185
],
[
2.040368498500769,
3.1415099472400003,
0.8418471694961411
],
[
0.7219031261899466,
6.502017447240001,
5.7530751491244185
],
[
2.0403684985007677,
0.21899755276000002,
0.8418471694961409
],
[
5.14803927389742,
0.21899755276000002,
-0.5576798258389355
],
[
3.8295739015865995,
6.502017447240001,
4.353548153789343
],
[
3.829573901586598,
3.5795050527599996,
4.353548153789343
],
[
5.148039273897421,
3.1415099472400003,
-0.5576798258389355
]
] |
[
[
5.869942400087363,
0,
-2.643504876714516
],
[
2.5731867654018514e-15,
6.721015,
4.115434753385674e-16
],
[
0,
0,
7.8389002
]
] |
[
19,
19,
19,
19,
52,
52,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.608076
| 4.9389
| 0.005203
| 63
| 63
|
[
"F",
"K",
"O",
"Te"
] |
mp-7088
|
mp-7088
|
Ta2C
|
# generated using pymatgen
data_Ta2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12505250
_cell_length_b 3.12505250
_cell_length_c 4.97079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2C
_chemical_formula_sum 'Ta2 C1'
_cell_volume 42.04076763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333300 0.66666700 0.25242900 1
Ta Ta1 1 0.66666700 0.33333300 0.74757100 1
C C2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ta2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12505250
_cell_length_b 3.12505250
_cell_length_c 4.97079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2C
_chemical_formula_sum 'Ta2 C1'
_cell_volume 42.04077207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.25242900 1.0
Ta Ta1 1 0.66666667 0.33333333 0.74757100 1.0
C C2 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.5625259989451605,
0.9021249993688777,
3.7160184510900005
],
[
-1.1565015604028935e-16,
1.8042499987377554,
1.2547715489100004
],
[
0,
0,
0
]
] |
[
[
3.1250519978903206,
0,
8.852551825610071e-16
],
[
-1.5625259989451605,
2.7063749981066327,
1.913542770646217e-16
],
[
0,
0,
4.97079
]
] |
[
73,
73,
6
] |
[
1,
1,
1
] | -0.59766
| 0
| 0
| 164
| 164
|
[
"Ta",
"C"
] |
mp-1215307
|
mp-1215307
|
ZrAlMo
|
# generated using pymatgen
data_ZrAlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31883871
_cell_length_b 5.31883871
_cell_length_c 8.88974300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.25473950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlMo
_chemical_formula_sum 'Zr4 Al4 Mo4'
_cell_volume 217.23657397
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33476500 0.66523500 0.18611700 1
Zr Zr1 1 0.66984800 0.33015200 0.31474700 1
Zr Zr2 1 0.66984800 0.33015200 0.68525300 1
Zr Zr3 1 0.33476500 0.66523500 0.81388300 1
Al Al4 1 0.99568900 0.00431100 0.24901600 1
Al Al5 1 0.99568900 0.00431100 0.75098400 1
Al Al6 1 0.83126600 0.65856600 0.00000000 1
Al Al7 1 0.34143400 0.16873400 0.00000000 1
Mo Mo8 1 0.83234900 0.16765100 0.00000000 1
Mo Mo9 1 0.16870400 0.34278900 0.50000000 1
Mo Mo10 1 0.65721100 0.83129600 0.50000000 1
Mo Mo11 1 0.16858500 0.83141500 0.50000000 1
|
# generated using pymatgen
data_ZrAlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29834600
_cell_length_b 9.22430000
_cell_length_c 8.88974300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlMo
_chemical_formula_sum 'Zr8 Al8 Mo8'
_cell_volume 434.47314819
_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
Zr Zr0 1 0.50000000 0.16523500 0.81388300 1.0
Zr Zr1 1 0.00000000 0.33015200 0.68525300 1.0
Zr Zr2 1 0.00000000 0.33015200 0.31474700 1.0
Zr Zr3 1 0.50000000 0.16523500 0.18611700 1.0
Zr Zr4 1 0.00000000 0.66523500 0.81388300 1.0
Zr Zr5 1 0.50000000 0.83015200 0.68525300 1.0
Zr Zr6 1 0.50000000 0.83015200 0.31474700 1.0
Zr Zr7 1 0.00000000 0.66523500 0.18611700 1.0
Al Al8 1 0.00000000 0.00431100 0.75098400 1.0
Al Al9 1 0.00000000 0.00431100 0.24901600 1.0
Al Al10 1 0.75508400 0.41365000 0.00000000 1.0
Al Al11 1 0.24491600 0.41365000 0.00000000 1.0
Al Al12 1 0.50000000 0.50431100 0.75098400 1.0
Al Al13 1 0.50000000 0.50431100 0.24901600 1.0
Al Al14 1 0.25508400 0.91365000 0.00000000 1.0
Al Al15 1 0.74491600 0.91365000 0.00000000 1.0
Mo Mo16 1 0.00000000 0.16765100 0.00000000 1.0
Mo Mo17 1 0.74425350 0.08704250 0.50000000 1.0
Mo Mo18 1 0.25574650 0.08704250 0.50000000 1.0
Mo Mo19 1 0.50000000 0.33141500 0.50000000 1.0
Mo Mo20 1 0.50000000 0.66765100 0.00000000 1.0
Mo Mo21 1 0.24425350 0.58704250 0.50000000 1.0
Mo Mo22 1 0.75574650 0.58704250 0.50000000 1.0
Mo Mo23 1 0.00000000 0.83141500 0.50000000 1.0
|
[
[
2.649173000679006,
1.524177210964587,
7.235210702069001
],
[
1.2003295517460365e-15,
3.045421094528279,
6.091723059979
],
[
1.2003295517460365e-15,
3.045421094528279,
2.7980199400210006
],
[
2.649173000679006,
1.524177210964587,
1.6545322979310009
],
[
5.989627338240518e-16,
0.0397659573121207,
6.6760547571119995
],
[
5.989627338240518e-16,
0.0397659573121207,
2.213688242888
],
[
-1.2976497092685966,
3.8156316961630488,
8.889743
],
[
1.2976497092686,
3.8156316961630488,
1.2578803783770153e-15
],
[
6.901168797289328e-16,
1.5464631197713794,
8.889743
],
[
3.943312555721705,
0.8029061329947351,
4.4448715000000005
],
[
1.3550334456363071,
0.8029061329947348,
4.4448715000000005
],
[
2.649173000679006,
3.057071385431831,
4.444871500000001
]
] |
[
[
5.298346001358011,
0,
1.5008992681945722e-15
],
[
-2.649173000679004,
4.612150001405837,
3.2568494006912684e-16
],
[
0,
0,
8.889743
]
] |
[
40,
40,
40,
40,
13,
13,
13,
13,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.343617
| 0
| 0.012947
| 38
| 38
|
[
"Al",
"Mo",
"Zr"
] |
mp-12641
|
mp-12641
|
Ba2HoNbO6
|
# generated using pymatgen
data_Ba2HoNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03814602
_cell_length_b 6.03814602
_cell_length_c 6.03814602
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HoNbO6
_chemical_formula_sum 'Ba2 Ho1 Nb1 O6'
_cell_volume 155.66674242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76252700 0.23747300 0.76252700 1
O O5 1 0.23747300 0.23747300 0.76252700 1
O O6 1 0.76252700 0.76252700 0.23747300 1
O O7 1 0.76252700 0.23747300 0.23747300 1
O O8 1 0.23747300 0.76252700 0.23747300 1
O O9 1 0.23747300 0.76252700 0.76252700 1
|
# generated using pymatgen
data_Ba2HoNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53922799
_cell_length_b 8.53922799
_cell_length_c 8.53922799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2HoNbO6
_chemical_formula_sum 'Ba8 Ho4 Nb4 O24'
_cell_volume 622.66696817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho8 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho9 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho10 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.50000000 0.26252700 1.0
O O17 1 0.73747300 0.50000000 0.00000000 1.0
O O18 1 0.76252700 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.23747300 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.73747300 1.0
O O21 1 0.00000000 0.76252700 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.76252700 1.0
O O23 1 0.73747300 0.00000000 0.50000000 1.0
O O24 1 0.76252700 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.73747300 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.23747300 1.0
O O27 1 0.00000000 0.26252700 0.50000000 1.0
O O28 1 0.50000000 0.50000000 0.76252700 1.0
O O29 1 0.23747300 0.50000000 0.50000000 1.0
O O30 1 0.26252700 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.23747300 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.23747300 1.0
O O33 1 0.50000000 0.76252700 0.50000000 1.0
O O34 1 0.50000000 0.00000000 0.26252700 1.0
O O35 1 0.23747300 0.00000000 0.00000000 1.0
O O36 1 0.26252700 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.73747300 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.73747300 1.0
O O39 1 0.50000000 0.26252700 0.00000000 1.0
|
[
[
1.7430626150266335,
1.232531395118089,
3.01907301
],
[
5.229187845079902,
3.6975941853542684,
9.057219029999999
],
[
3.4861252300532684,
2.4650627902361784,
6.038146019999999
],
[
0,
0,
0
],
[
4.401327228323461,
1.1707717119715118,
4.45296965980746
],
[
1.6557212335128793,
1.1707717119715118,
6.038146019999999
],
[
5.316529226593655,
3.7593538685008445,
6.038146019999999
],
[
2.570923231783073,
3.7593538685008454,
4.45296965980746
],
[
2.570923231783073,
3.7593538685008454,
7.623322380192539
],
[
4.401327228323461,
1.1707717119715118,
7.623322380192539
]
] |
[
[
5.229187845079902,
0,
3.019073009999999
],
[
1.7430626150266328,
4.930125580472358,
3.019073009999999
],
[
0,
0,
6.03814602
]
] |
[
56,
56,
67,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.470264
| 2.8596
| 0
| 225
| 225
|
[
"Ba",
"Ho",
"Nb",
"O"
] |
mp-1113328
|
mp-1113328
|
CsRb2YF6
|
# generated using pymatgen
data_CsRb2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07844859
_cell_length_b 7.07844859
_cell_length_c 7.07844859
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2YF6
_chemical_formula_sum 'Cs1 Rb2 Y1 F6'
_cell_volume 250.78366742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78140500 0.21859500 0.21859500 1
F F5 1 0.21859500 0.21859500 0.78140500 1
F F6 1 0.21859500 0.78140500 0.78140500 1
F F7 1 0.21859500 0.78140500 0.21859500 1
F F8 1 0.78140500 0.21859500 0.78140500 1
F F9 1 0.78140500 0.78140500 0.21859500 1
|
# generated using pymatgen
data_CsRb2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01043800
_cell_length_b 10.01043800
_cell_length_c 10.01043800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2YF6
_chemical_formula_sum 'Cs4 Rb8 Y4 F24'
_cell_volume 1003.13466865
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21859500 0.00000000 1.0
F F17 1 0.71859500 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.78140500 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.71859500 1.0
F F20 1 0.00000000 0.50000000 0.28140500 1.0
F F21 1 0.78140500 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71859500 0.50000000 1.0
F F23 1 0.71859500 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.28140500 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.21859500 1.0
F F26 1 0.00000000 0.00000000 0.78140500 1.0
F F27 1 0.78140500 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21859500 0.50000000 1.0
F F29 1 0.21859500 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.78140500 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.21859500 1.0
F F32 1 0.50000000 0.50000000 0.78140500 1.0
F F33 1 0.28140500 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71859500 0.00000000 1.0
F F35 1 0.21859500 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.28140500 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.71859500 1.0
F F38 1 0.50000000 0.00000000 0.28140500 1.0
F F39 1 0.28140500 0.50000000 0.00000000 1.0
|
[
[
4.0867441988814255,
2.8897645360038426,
7.078448589999999
],
[
2.043372099440711,
1.444882268001922,
3.5392242949999995
],
[
6.130116298322139,
4.334646804005763,
10.617672885
],
[
0,
0,
0
],
[
2.936713947595197,
4.516152914512164,
5.086537764531051
],
[
1.7866836963089698,
1.2633761574955193,
7.078448589999999
],
[
5.236774450167654,
1.26337615749552,
9.070359415468948
],
[
2.936713947595197,
4.516152914512164,
9.07035941546895
],
[
5.236774450167654,
1.26337615749552,
5.08653776453105
],
[
6.386804701453881,
4.516152914512164,
7.078448590000001
]
] |
[
[
6.1301162983221404,
0,
3.539224294999999
],
[
2.043372099440712,
5.779529072007683,
3.5392242950000004
],
[
0,
0,
7.078448589999999
]
] |
[
55,
37,
37,
39,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.487253
| 5.5117
| 0.057471
| 225
| 225
|
[
"Cs",
"F",
"Rb",
"Y"
] |
mp-1027471
|
mp-1027471
|
TeMo2SeS2
|
# generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30807836
_cell_length_b 3.30807836
_cell_length_c 37.56258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000718
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo2SeS2
_chemical_formula_sum 'Te2 Mo4 Se2 S4'
_cell_volume 355.98988672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.33267200 1
Te Te1 1 0.33333300 0.66666700 0.23092200 1
Mo Mo2 1 0.33333300 0.66666700 0.09390500 1
Mo Mo3 1 0.33333300 0.66666700 0.46967100 1
Mo Mo4 1 0.66666700 0.33333300 0.28179800 1
Mo Mo5 1 0.66666700 0.33333300 0.65752700 1
Se Se6 1 0.33333300 0.66666700 0.70218400 1
Se Se7 1 0.33333300 0.66666700 0.61288200 1
S S8 1 0.66666700 0.33333300 0.05326800 1
S S9 1 0.66666700 0.33333300 0.42899300 1
S S10 1 0.66666700 0.33333300 0.13456000 1
S S11 1 0.66666700 0.33333300 0.51036600 1
|
# generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30807836
_cell_length_b 3.30807836
_cell_length_c 37.56258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo2SeS2
_chemical_formula_sum 'Te2 Mo4 Se2 S4'
_cell_volume 355.98991272
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.33267200 1.0
Te Te1 1 0.33333333 0.66666667 0.23092200 1.0
Mo Mo2 1 0.33333333 0.66666667 0.09390500 1.0
Mo Mo3 1 0.33333333 0.66666667 0.46967100 1.0
Mo Mo4 1 0.66666667 0.33333333 0.28179800 1.0
Mo Mo5 1 0.66666667 0.33333333 0.65752700 1.0
Se Se6 1 0.33333333 0.66666667 0.70218400 1.0
Se Se7 1 0.33333333 0.66666667 0.61288200 1.0
S S8 1 0.66666667 0.33333333 0.05326800 1.0
S S9 1 0.66666667 0.33333333 0.42899300 1.0
S S10 1 0.66666667 0.33333333 0.13456000 1.0
S S11 1 0.66666667 0.33333333 0.51036600 1.0
|
[
[
1.6540390004943,
0.9549600003690732,
25.066565390208005
],
[
1.6540390004943,
0.9549600003690732,
28.888558515708006
],
[
1.6540390004943,
0.9549600003690732,
34.035271361670006
],
[
1.6540390004943,
0.9549600003690732,
19.920528670794003
],
[
-3.0886260214249374e-16,
1.909920000738147,
26.977524390372004
],
[
-3.0886260214249374e-16,
1.909920000738147,
12.864171515178002
],
[
1.6540390004943,
0.9549600003690732,
11.186739112176001
],
[
1.6540390004943,
0.9549600003690732,
14.541153167148
],
[
-3.0886260214249374e-16,
1.909920000738147,
35.561702168952
],
[
-3.0886260214249374e-16,
1.909920000738147,
21.448499544102003
],
[
-3.0886260214249374e-16,
1.909920000738147,
32.50816442784
],
[
-3.0886260214249374e-16,
1.909920000738147,
18.391919233524007
]
] |
[
[
3.3080780009885995,
0,
9.371022295527241e-16
],
[
-1.6540390004943006,
2.8648800011072204,
2.0256137874513128e-16
],
[
0,
0,
37.562586
]
] |
[
52,
52,
42,
42,
42,
42,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.934698
| 0
| 0.052189
| 156
| 156
|
[
"Mo",
"S",
"Se",
"Te"
] |
mp-1077831
|
mp-1077831
|
EuScGe
|
# generated using pymatgen
data_EuScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62288949
_cell_length_b 8.62288949
_cell_length_c 8.62288949
_cell_angle_alpha 150.56342148
_cell_angle_beta 150.56342148
_cell_angle_gamma 42.11498567
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuScGe
_chemical_formula_sum 'Eu2 Sc2 Ge2'
_cell_volume 154.48919787
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.67595100 0.67595100 0.00000000 1
Eu Eu1 1 0.32404900 0.32404900 0.00000000 1
Sc Sc2 1 0.00000000 0.50000000 0.50000000 1
Sc Sc3 1 0.50000000 0.00000000 0.50000000 1
Ge Ge4 1 0.88023900 0.88023900 0.00000000 1
Ge Ge5 1 0.11976100 0.11976100 0.00000000 1
|
# generated using pymatgen
data_EuScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38157800
_cell_length_b 4.38157800
_cell_length_c 16.09411200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuScGe
_chemical_formula_sum 'Eu4 Sc4 Ge4'
_cell_volume 308.97839580
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.82404900 1.0
Eu Eu1 1 0.00000000 0.00000000 0.67595100 1.0
Eu Eu2 1 0.00000000 0.00000000 0.32404900 1.0
Eu Eu3 1 0.50000000 0.50000000 0.17595100 1.0
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc5 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge8 1 0.50000000 0.50000000 0.61976100 1.0
Ge Ge9 1 0.00000000 0.00000000 0.88023900 1.0
Ge Ge10 1 0.00000000 0.00000000 0.11976100 1.0
Ge Ge11 1 0.50000000 0.50000000 0.38023900 1.0
|
[
[
2.666882319755029,
2.857719832961014,
1.5294571436928133
],
[
1.2784958507854818,
1.369982815546073,
4.867006298239846
],
[
-0.1462129025788094,
2.1138513242535435,
-0.5566065120984635
],
[
2.118901987849065,
7.36975249553832e-18,
-0.5566065119352064
],
[
3.472875735458409,
3.7213887516192297,
4.5977307154514735
],
[
0.4725024350821022,
0.5063138968878572,
1.7987327264811874
]
] |
[
[
4.23780397569813,
0,
-1.1132130238704128
],
[
-0.29242580515761885,
4.227702648507087,
-1.113213024196927
],
[
0,
0,
8.62288949
]
] |
[
63,
63,
21,
21,
32,
32
] |
[
1,
1,
1
] | -0.639177
| 0
| 0.039485
| 139
| 139
|
[
"Eu",
"Ge",
"Sc"
] |
mp-1245527
|
mp-1245527
|
CdGeN2
|
# generated using pymatgen
data_CdGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61982705
_cell_length_b 4.96220962
_cell_length_c 8.77968153
_cell_angle_alpha 89.99999443
_cell_angle_beta 141.36456802
_cell_angle_gamma 116.19906511
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeN2
_chemical_formula_sum 'Cd2 Ge2 N4'
_cell_volume 108.09331542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.50000000 0.75000000 1
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1
Ge Ge2 1 0.00000000 0.50000000 0.25000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.06852600 0.12500000 1
N N5 1 0.50000000 0.93147400 0.62500000 1
N N6 1 0.36294800 0.43147400 0.30647400 1
N N7 1 0.63705200 0.56852600 0.94352600 1
|
# generated using pymatgen
data_CdGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96220880
_cell_length_b 4.96220880
_cell_length_c 8.77968153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGeN2
_chemical_formula_sum 'Cd4 Ge4 N8'
_cell_volume 216.18663056
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd2 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd3 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.75000000 1.0
N N8 1 0.18147400 0.75000000 0.12500000 1.0
N N9 1 0.81852600 0.25000000 0.12500000 1.0
N N10 1 0.25000000 0.18147400 0.87500000 1.0
N N11 1 0.75000000 0.81852600 0.87500000 1.0
N N12 1 0.68147400 0.25000000 0.62500000 1.0
N N13 1 0.31852600 0.75000000 0.62500000 1.0
N N14 1 0.75000000 0.68147400 0.37500000 1.0
N N15 1 0.25000000 0.31852600 0.37500000 1.0
|
[
[
0.3046419501295818,
3.23997096515287,
0.6191420936071204
],
[
1.6872343152405995,
2.159980643435247,
-2.19077092221273
],
[
3.0698266803516177,
1.0799903217176234,
0.6191431119674191
],
[
0,
0,
0
],
[
2.8787924215340315,
4.075995793155769,
-2.579017189371985
],
[
1.3392933665674676,
1.323955815432348,
-0.08799659115984038
],
[
2.9531245690508405,
0.5399951608588118,
2.4216679065892097
],
[
-0.422273096189941,
2.6999758042940587,
2.7219162850916945
]
] |
[
[
4.452419045462636,
0,
-2.1907699038524315
],
[
-1.077950414981437,
4.319961286870494,
-2.1907719405730286
],
[
0,
0,
5.61982705
]
] |
[
48,
48,
32,
32,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.132813
| 0.7351
| 0.011726
| 122
| 122
|
[
"Cd",
"Ge",
"N"
] |
mp-16246
|
mp-16246
|
CdSbAu
|
# generated using pymatgen
data_CdSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72665528
_cell_length_b 4.72665528
_cell_length_c 4.72665528
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSbAu
_chemical_formula_sum 'Cd1 Sb1 Au1'
_cell_volume 74.67011008
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CdSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68450000
_cell_length_b 6.68450000
_cell_length_c 6.68450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSbAu
_chemical_formula_sum 'Cd4 Sb4 Au4'
_cell_volume 298.68044052
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd2 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb6 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.75000000 0.75000000 1.0
Au Au10 1 0.25000000 0.25000000 0.75000000 1.0
Au Au11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7289356982745665,
1.9296489376719905,
4.726655279999998
],
[
0,
0,
0
],
[
4.093403547411849,
2.894473406507987,
7.089982919999999
]
] |
[
[
4.0934035474118495,
0,
2.3633276399999996
],
[
1.364467849137282,
3.859297875343983,
2.36332764
],
[
0,
0,
4.726655279999999
]
] |
[
48,
51,
79
] |
[
1,
1,
1
] | -0.181693
| 0
| 0
| 216
| 216
|
[
"Cd",
"Sb",
"Au"
] |
mp-8530
|
mp-8530
|
Ca(Mo3S4)2
|
# generated using pymatgen
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55515506
_cell_length_b 6.55515506
_cell_length_c 6.55515544
_cell_angle_alpha 89.72762135
_cell_angle_beta 89.72762135
_cell_angle_gamma 89.72762445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Mo3S4)2
_chemical_formula_sum 'Ca1 Mo6 S8'
_cell_volume 281.66589022
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mo Mo1 1 0.58290800 0.77568800 0.44089700 1
Mo Mo2 1 0.44089700 0.58290800 0.77568800 1
Mo Mo3 1 0.22431200 0.55910300 0.41709200 1
Mo Mo4 1 0.41709200 0.22431200 0.55910300 1
Mo Mo5 1 0.55910300 0.41709200 0.22431200 1
Mo Mo6 1 0.77568800 0.44089700 0.58290800 1
S S7 1 0.76139500 0.76139500 0.76139500 1
S S8 1 0.23860500 0.23860500 0.23860500 1
S S9 1 0.62093600 0.25737300 0.87201400 1
S S10 1 0.87201400 0.62093600 0.25737300 1
S S11 1 0.25737300 0.87201400 0.62093600 1
S S12 1 0.37906400 0.74262700 0.12798600 1
S S13 1 0.12798600 0.37906400 0.74262700 1
S S14 1 0.74262700 0.12798600 0.37906400 1
|
# generated using pymatgen
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24832801
_cell_length_b 9.24832801
_cell_length_c 11.40770891
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Mo3S4)2
_chemical_formula_sum 'Ca3 Mo18 S24'
_cell_volume 844.99766996
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.31641033 0.82560067 0.26649767 1.0
Mo Mo4 1 0.17439933 0.49080967 0.26649767 1.0
Mo Mo5 1 0.15747633 0.64974367 0.06683567 1.0
Mo Mo6 1 0.35025633 0.50773267 0.06683567 1.0
Mo Mo7 1 0.49226733 0.84252367 0.06683567 1.0
Mo Mo8 1 0.50919033 0.68358967 0.26649767 1.0
Mo Mo9 1 0.98307700 0.15893400 0.59983100 1.0
Mo Mo10 1 0.84106600 0.82414300 0.59983100 1.0
Mo Mo11 1 0.82414300 0.98307700 0.40016900 1.0
Mo Mo12 1 0.01692300 0.84106600 0.40016900 1.0
Mo Mo13 1 0.15893400 0.17585700 0.40016900 1.0
Mo Mo14 1 0.17585700 0.01692300 0.59983100 1.0
Mo Mo15 1 0.64974367 0.49226733 0.93316433 1.0
Mo Mo16 1 0.50773267 0.15747633 0.93316433 1.0
Mo Mo17 1 0.49080967 0.31641033 0.73350233 1.0
Mo Mo18 1 0.68358967 0.17439933 0.73350233 1.0
Mo Mo19 1 0.82560067 0.50919033 0.73350233 1.0
Mo Mo20 1 0.84252367 0.35025633 0.93316433 1.0
S S21 1 0.33333333 0.66666667 0.42806167 1.0
S S22 1 0.33333333 0.66666667 0.90527167 1.0
S S23 1 0.37082833 0.37809367 0.25010767 1.0
S S24 1 0.62190633 0.99273467 0.25010767 1.0
S S25 1 0.00726533 0.62917167 0.25010767 1.0
S S26 1 0.29583833 0.95523967 0.08322567 1.0
S S27 1 0.04476033 0.34059867 0.08322567 1.0
S S28 1 0.65940133 0.70416167 0.08322567 1.0
S S29 1 0.00000000 0.00000000 0.76139500 1.0
S S30 1 0.00000000 0.00000000 0.23860500 1.0
S S31 1 0.03749500 0.71142700 0.58344100 1.0
S S32 1 0.28857300 0.32606800 0.58344100 1.0
S S33 1 0.67393200 0.96250500 0.58344100 1.0
S S34 1 0.96250500 0.28857300 0.41655900 1.0
S S35 1 0.71142700 0.67393200 0.41655900 1.0
S S36 1 0.32606800 0.03749500 0.41655900 1.0
S S37 1 0.66666667 0.33333333 0.09472833 1.0
S S38 1 0.66666667 0.33333333 0.57193833 1.0
S S39 1 0.70416167 0.04476033 0.91677433 1.0
S S40 1 0.95523967 0.65940133 0.91677433 1.0
S S41 1 0.34059867 0.29583833 0.91677433 1.0
S S42 1 0.62917167 0.62190633 0.74989233 1.0
S S43 1 0.37809367 0.00726533 0.74989233 1.0
S S44 1 0.99273467 0.37082833 0.74989233 1.0
|
[
[
0,
0,
0
],
[
1.4833191493510538,
2.7340412374645857,
3.6849947998448926
],
[
2.751412036159734,
3.66492442432404,
1.5008206667984074
],
[
2.914172974528,
5.084640749298546,
3.8589643312375284
],
[
5.102776153968969,
3.820966380673824,
2.9324855644604515
],
[
3.8346832671602886,
2.89008319381437,
5.116659697506936
],
[
3.671922328792022,
1.4703668688398626,
2.758516033067816
],
[
1.5714752698486731,
1.5640575927259157,
1.5789639023250763
],
[
5.014620033471349,
4.990950025412495,
5.038516461980267
],
[
4.879736539363312,
2.484767407762017,
0.8739227774783331
],
[
2.488764617840923,
0.8389492050150628,
4.883836345375392
],
[
0.8619906631628214,
4.867925642435273,
2.511953886370284
],
[
1.7063587639567097,
4.070240210376391,
5.743557586827012
],
[
4.0973306854791,
5.716058413123347,
1.7336440189299513
],
[
5.7241046401572016,
1.687081975703136,
4.10552647793506
]
] |
[
[
6.555080988179795,
0,
0.031162462152671985
],
[
0.031014315140227622,
6.55500761813841,
0.031162462152671985
],
[
0,
0,
6.55515544
]
] |
[
20,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.143831
| 0
| 0.01725
| 148
| 148
|
[
"Ca",
"Mo",
"S"
] |
mp-755675
|
mp-755675
|
Li4AlCr3O8
|
# generated using pymatgen
data_Li4AlCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07750464
_cell_length_b 5.91570673
_cell_length_c 5.85155662
_cell_angle_alpha 119.64187088
_cell_angle_beta 90.00106798
_cell_angle_gamma 73.41573531
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4AlCr3O8
_chemical_formula_sum 'Li4 Al1 Cr3 O8'
_cell_volume 144.28997264
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00016600 0.99971700 0.99996800 1
Li Li1 1 0.99983400 0.00030100 0.50026300 1
Li Li2 1 0.49893300 0.00066700 0.25000100 1
Li Li3 1 0.50102800 0.99932800 0.74930900 1
Al Al4 1 0.00000000 0.50001900 0.50073200 1
Cr Cr5 1 0.50001200 0.49997000 0.25073900 1
Cr Cr6 1 0.00000400 0.50003900 0.00192900 1
Cr Cr7 1 0.49998500 0.50003400 0.74634800 1
O O8 1 0.75465600 0.27843800 0.38840600 1
O O9 1 0.24536600 0.72152700 0.60994200 1
O O10 1 0.25892200 0.72765700 0.11263300 1
O O11 1 0.74112400 0.27233600 0.88494100 1
O O12 1 0.23424200 0.28038200 0.63195700 1
O O13 1 0.23484400 0.27856700 0.14992300 1
O O14 1 0.76574200 0.71960000 0.85156500 1
O O15 1 0.76514000 0.72141700 0.37134300 1
|
# generated using pymatgen
data_Li4AlCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28308054
_cell_length_b 5.85155662
_cell_length_c 5.07750464
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.17116263
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4AlCr3O8
_chemical_formula_sum 'Li8 Al2 Cr6 O16'
_cell_volume 288.57994533
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.00000000 1.0
Li Li1 1 0.25000000 0.25000000 0.00000000 1.0
Li Li2 1 0.24967600 0.00000000 0.49893300 1.0
Li Li3 1 0.75032400 0.00000000 0.50106700 1.0
Li Li4 1 0.25000000 0.75000000 0.00000000 1.0
Li Li5 1 0.75000000 0.75000000 0.00000000 1.0
Li Li6 1 0.74967600 0.50000000 0.49893300 1.0
Li Li7 1 0.25032400 0.50000000 0.50106700 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr10 1 0.00000000 0.75074450 0.50000000 1.0
Cr Cr11 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr12 1 0.00000000 0.24925550 0.50000000 1.0
Cr Cr13 1 0.50000000 0.25074450 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr15 1 0.50000000 0.74925550 0.50000000 1.0
O O16 1 0.11079050 0.00000000 0.75465600 1.0
O O17 1 0.88920950 0.00000000 0.24534400 1.0
O O18 1 0.88618100 0.50000000 0.25892200 1.0
O O19 1 0.11381900 0.50000000 0.74107800 1.0
O O20 1 0.10981850 0.24175650 0.23424200 1.0
O O21 1 0.10981850 0.75824350 0.23424200 1.0
O O22 1 0.89018150 0.24175650 0.76575800 1.0
O O23 1 0.89018150 0.75824350 0.76575800 1.0
O O24 1 0.61079050 0.50000000 0.75465600 1.0
O O25 1 0.38920950 0.50000000 0.24534400 1.0
O O26 1 0.38618100 0.00000000 0.25892200 1.0
O O27 1 0.61381900 0.00000000 0.74107800 1.0
O O28 1 0.60981850 0.74175650 0.23424200 1.0
O O29 1 0.60981850 0.25824350 0.23424200 1.0
O O30 1 0.39018150 0.74175650 0.76575800 1.0
O O31 1 0.39018150 0.25824350 0.76575800 1.0
|
[
[
4.003780397302636,
5.010949528156374,
4.343913564010013
],
[
-0.4301958914959986,
2.506294260019522,
7.361308314565731
],
[
1.7913187595628408,
3.762493824452971,
8.810356114485689
],
[
2.212652454447938,
1.253147130009761,
1.4506304141892585
],
[
-0.8613273270043934,
5.00863388824875,
5.849733528969183
],
[
2.2182758394280335,
1.2491975104270585,
4.403880163373425
],
[
4.436952408676892,
2.496630723781641,
5.848329136482186
],
[
1.7835963329857705,
3.7776306913816016,
5.863460481978992
],
[
0.4267650149273895,
4.461025147756161,
7.199893948834555
],
[
3.5761060241017213,
0.5592871841825587,
3.0638789108012454
],
[
3.0762031109612487,
3.0826279622233637,
4.46495032168597
],
[
0.9258598591408317,
1.9417041602043497,
5.800943149325524
],
[
3.1675140131795465,
3.2500407080125084,
7.243329612236151
],
[
3.6126055106460706,
0.6447904334989568,
5.748920176700104
],
[
0.39177719648888487,
4.350771617349173,
4.510380973686877
],
[
0.8411590014671977,
1.7546435606535384,
3.001497631029739
]
] |
[
[
4.86631374954336,
0,
1.4491528077558888
],
[
-0.861941891573085,
5.012207592262032,
2.894053576678925
],
[
0,
0,
5.915711622022497
]
] |
[
3,
3,
3,
3,
13,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.569129
| 3.1284
| 0.008058
| 12
| 12
|
[
"Al",
"Cr",
"Li",
"O"
] |
mp-1748
|
mp-1748
|
NdS
|
# generated using pymatgen
data_NdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06865424
_cell_length_b 4.06865424
_cell_length_c 4.06865424
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdS
_chemical_formula_sum 'Nd1 S1'
_cell_volume 47.62525938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
S S1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75394601
_cell_length_b 5.75394601
_cell_length_c 5.75394601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdS
_chemical_formula_sum 'Nd4 S4'
_cell_volume 190.50103821
_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
S S4 1 0.00000000 0.50000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.50000000 0.50000000 0.50000000 1.0
S S7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.3490386207035114,
1.661021137968547,
4.068654239999999
]
] |
[
[
3.5235579310552683,
0,
2.0343271199999995
],
[
1.174519310351755,
3.322042275937095,
2.03432712
],
[
0,
0,
4.068654239999999
]
] |
[
60,
16
] |
[
1,
1,
1
] | -2.275679
| 0
| 0
| 225
| 225
|
[
"Nd",
"S"
] |
mp-1185499
|
mp-1185499
|
LuAg3
|
# generated using pymatgen
data_LuAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85717446
_cell_length_b 4.85717446
_cell_length_c 4.85717446
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAg3
_chemical_formula_sum 'Lu1 Ag3'
_cell_volume 81.02818503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LuAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86908200
_cell_length_b 6.86908200
_cell_length_c 6.86908200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAg3
_chemical_formula_sum 'Lu4 Ag12'
_cell_volume 324.11273956
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu2 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag11 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag12 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag13 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.206436472972964,
2.9743997546696055,
7.285761690000001
],
[
1.4021454909909876,
0.9914665848898682,
2.42858723
],
[
2.804290981981976,
1.9829331697797363,
4.857174460000001
]
] |
[
[
4.206436472972963,
0,
2.4285872300000007
],
[
1.4021454909909878,
3.9658663395594744,
2.4285872300000007
],
[
0,
0,
4.85717446
]
] |
[
71,
47,
47,
47
] |
[
1,
1,
1
] | -0.22165
| 0
| 0.050596
| 225
| 225
|
[
"Ag",
"Lu"
] |
mp-1223874
|
mp-1223874
|
In4GeSb2Te
|
# generated using pymatgen
data_In4GeSb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56344900
_cell_length_b 6.56344900
_cell_length_c 8.03348127
_cell_angle_alpha 65.88899159
_cell_angle_beta 65.88899159
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4GeSb2Te
_chemical_formula_sum 'In4 Ge1 Sb2 Te1'
_cell_volume 282.47844215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02349100 0.98132800 0.99518100 1
In In1 1 0.26867200 0.76867200 0.50481900 1
In In2 1 0.48132800 0.52349100 0.99518100 1
In In3 1 0.72650900 0.22650900 0.50481900 1
Ge Ge4 1 0.37500000 0.87500000 0.75000000 1
Sb Sb5 1 0.62500000 0.62500000 0.25000000 1
Sb Sb6 1 0.12500000 0.12500000 0.25000000 1
Te Te7 1 0.87500000 0.37500000 0.75000000 1
|
# generated using pymatgen
data_In4GeSb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56344900
_cell_length_b 6.56344900
_cell_length_c 13.11448001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In4GeSb2Te
_chemical_formula_sum 'In8 Ge2 Sb4 Te2'
_cell_volume 564.95688464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77108150 0.77108150 0.62259050 1.0
In In1 1 0.22891850 0.77108150 0.37740950 1.0
In In2 1 0.22891850 0.22891850 0.62259050 1.0
In In3 1 0.77108150 0.22891850 0.37740950 1.0
In In4 1 0.27108150 0.27108150 0.12259050 1.0
In In5 1 0.72891850 0.27108150 0.87740950 1.0
In In6 1 0.72891850 0.72891850 0.12259050 1.0
In In7 1 0.27108150 0.72891850 0.87740950 1.0
Ge Ge8 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge9 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.25000000 1.0
Sb Sb11 1 0.00000000 0.50000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.75000000 1.0
Sb Sb13 1 0.50000000 0.00000000 0.75000000 1.0
Te Te14 1 0.50000000 0.50000000 0.50000000 1.0
Te Te15 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0.11254174276069498,
0.13787843041392037,
-0.08725514293512728
],
[
0.7377704827436794,
4.264182904158454,
1.309740535015944
],
[
2.3059679008777825,
2.8251138373960694,
-2.542367146553199
],
[
4.02998755660465,
1.5769474971763056,
1.3097409078982516
],
[
1.7965669207467017,
2.2010306672861866,
-0.0025352116435324312
],
[
3.594268435620429,
0.7336768890953955,
4.014205830578156
],
[
-0.0011345941270254623,
3.6683844454769776,
4.014205423356472
],
[
4.191989481742305,
5.135738223667769,
-2.6837427195754735
]
] |
[
[
5.990825590743056,
0,
-2.6812071007102576
],
[
-1.1999804687518518,
5.869415112763164,
-2.681207915153625
],
[
0,
0,
8.033481677221694
]
] |
[
49,
49,
49,
49,
32,
51,
51,
52
] |
[
1,
1,
1
] | -0.22035
| 0.0001
| 0.014878
| 121
| 121
|
[
"Ge",
"In",
"Sb",
"Te"
] |
mp-12510
|
mp-12510
|
LaSnPd
|
# generated using pymatgen
data_LaSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73637810
_cell_length_b 7.73637810
_cell_length_c 4.22911400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000088
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSnPd
_chemical_formula_sum 'La3 Sn3 Pd3'
_cell_volume 219.20749241
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.58555700 0.00000000 1
La La1 1 0.41444300 0.41444300 0.00000000 1
La La2 1 0.58555700 0.00000000 0.00000000 1
Sn Sn3 1 0.75213100 0.75213100 0.50000000 1
Sn Sn4 1 0.00000000 0.24786900 0.50000000 1
Sn Sn5 1 0.24786900 0.00000000 0.50000000 1
Pd Pd6 1 0.66666700 0.33333300 0.50000000 1
Pd Pd7 1 0.00000000 0.00000000 0.00000000 1
Pd Pd8 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_LaSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73637810
_cell_length_b 7.73637810
_cell_length_c 4.22911400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSnPd
_chemical_formula_sum 'La3 Sn3 Pd3'
_cell_volume 219.20749419
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.58555700 0.00000000 1.0
La La1 1 0.41444300 0.41444300 0.00000000 1.0
La La2 1 0.58555700 0.00000000 0.00000000 1.0
Sn Sn3 1 0.75213100 0.75213100 0.50000000 1.0
Sn Sn4 1 0.00000000 0.24786900 0.50000000 1.0
Sn Sn5 1 0.24786900 0.00000000 0.50000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.50000000 1.0
Pd Pd7 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
4.229114,
6.877708919652446e-17,
4.5300903511017
],
[
4.229114000000002,
3.9231732907042414,
-2.265045115295232
],
[
4.229114000000001,
2.7767266177662258,
1.6031439170966106
],
[
2.1145570000000005,
1.660697490412667,
-0.9588041261279667
],
[
2.1145570000000027,
6.699899908470467,
-1.950580643828022
],
[
2.114557000000002,
5.039202418057801,
2.909384975762145
],
[
2.114557000000001,
2.233299969490156,
3.8681890843010267
],
[
0,
0,
0
],
[
2.114557000000002,
4.466599938980312,
6.860205189591668e-8
]
] |
[
[
4.229114,
0,
2.5895854616646297e-16
],
[
2.5651027075513565e-15,
6.699899908470467,
-3.868188947096922
],
[
0,
0,
7.7363781000000005
]
] |
[
57,
57,
57,
50,
50,
50,
46,
46,
46
] |
[
1,
1,
1
] | -0.944098
| 0
| 0
| 189
| 189
|
[
"La",
"Pd",
"Sn"
] |
mp-556850
|
mp-556850
|
BaMnF4
|
# generated using pymatgen
data_BaMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01688916
_cell_length_b 8.01688916
_cell_length_c 6.09806100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.02801076
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMnF4
_chemical_formula_sum 'Ba2 Mn2 F8'
_cell_volume 201.69229466
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15765400 0.84234600 0.05352300 1
Ba Ba1 1 0.84234600 0.15765400 0.55352300 1
Mn Mn2 1 0.58355100 0.41644900 0.50267600 1
Mn Mn3 1 0.41644900 0.58355100 0.00267600 1
F F4 1 0.08134300 0.91865700 0.47599700 1
F F5 1 0.91865700 0.08134300 0.97599700 1
F F6 1 0.53764700 0.46235300 0.15883800 1
F F7 1 0.46235300 0.53764700 0.65883800 1
F F8 1 0.29897300 0.70102700 0.80834100 1
F F9 1 0.70102700 0.29897300 0.30834100 1
F F10 1 0.33549700 0.66450300 0.28102400 1
F F11 1 0.66450300 0.33549700 0.78102400 1
|
# generated using pymatgen
data_BaMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28106400
_cell_length_b 15.45168399
_cell_length_c 6.09806100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMnF4
_chemical_formula_sum 'Ba4 Mn4 F16'
_cell_volume 403.38458907
_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 0.84234600 0.05352300 1.0
Ba Ba1 1 0.50000000 0.65765400 0.55352300 1.0
Ba Ba2 1 0.50000000 0.34234600 0.05352300 1.0
Ba Ba3 1 0.00000000 0.15765400 0.55352300 1.0
Mn Mn4 1 0.50000000 0.91644900 0.50267600 1.0
Mn Mn5 1 0.00000000 0.58355100 0.00267600 1.0
Mn Mn6 1 0.00000000 0.41644900 0.50267600 1.0
Mn Mn7 1 0.50000000 0.08355100 0.00267600 1.0
F F8 1 0.00000000 0.91865700 0.47599700 1.0
F F9 1 0.50000000 0.58134300 0.97599700 1.0
F F10 1 0.50000000 0.96235300 0.15883800 1.0
F F11 1 0.00000000 0.53764700 0.65883800 1.0
F F12 1 0.00000000 0.70102700 0.80834100 1.0
F F13 1 0.50000000 0.79897300 0.30834100 1.0
F F14 1 0.00000000 0.66450300 0.28102400 1.0
F F15 1 0.50000000 0.83549700 0.78102400 1.0
F F16 1 0.50000000 0.41865700 0.47599700 1.0
F F17 1 0.00000000 0.08134300 0.97599700 1.0
F F18 1 0.00000000 0.46235300 0.15883800 1.0
F F19 1 0.50000000 0.03764700 0.65883800 1.0
F F20 1 0.50000000 0.20102700 0.80834100 1.0
F F21 1 0.00000000 0.29897300 0.30834100 1.0
F F22 1 0.50000000 0.16450300 0.28102400 1.0
F F23 1 0.00000000 0.33549700 0.78102400 1.0
|
[
[
0.6504241488736292,
0.326386518903,
2.3475819125233937
],
[
3.4752190246178736,
3.375417018903,
4.526251094522126
],
[
2.4075231995341397,
3.065348911236,
0.6726066513015806
],
[
1.7181199739573625,
0.016318411236000002,
6.201226355743939
],
[
0.3355921926613195,
2.902658741817,
1.211256013233984
],
[
3.7900509808301837,
5.951689241817,
5.662576993811537
],
[
2.2181396752981857,
0.9686038131180001,
-0.010937059054477243
],
[
1.9075034981933172,
4.017634313118,
6.884770066099998
],
[
1.2334559165082757,
4.929312726801,
4.451923878448102
],
[
2.8921872569832274,
1.880282226801,
2.42190912859742
],
[
1.3841409077768787,
1.713701494464,
4.9957926148772716
],
[
2.741502265714624,
4.7627319944640005,
1.8780403921682494
]
] |
[
[
4.125643173491502,
0,
-1.1430561529544796
],
[
9.80643001320976e-16,
6.098061,
3.733985442327654e-16
],
[
0,
0,
8.01688916
]
] |
[
56,
56,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.560062
| 2.3195
| 0.006088
| 36
| 36
|
[
"Ba",
"F",
"Mn"
] |
mp-600000
|
mp-600000
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14285242
_cell_length_b 7.14285242
_cell_length_c 7.14285242
_cell_angle_alpha 136.53537334
_cell_angle_beta 103.97057995
_cell_angle_gamma 91.87832883
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 231.16778170
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.94179900 0.09225000 0.84955000 1
Si Si1 1 0.74270000 0.59225000 0.15045000 1
Si Si2 1 0.05820100 0.90775000 0.15045000 1
Si Si3 1 0.25730000 0.40775000 0.84955000 1
O O4 1 0.15020900 0.25000000 0.90020900 1
O O5 1 0.84979100 0.75000000 0.09979100 1
O O6 1 0.80816800 0.80816800 0.50000000 1
O O7 1 0.19183200 0.69183200 0.00000000 1
O O8 1 0.19183200 0.19183200 0.50000000 1
O O9 1 0.80816800 0.30816800 0.00000000 1
O O10 1 0.00000000 0.00000000 0.00000000 1
O O11 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28957800
_cell_length_b 8.79804801
_cell_length_c 9.93459001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si8 O16'
_cell_volume 462.33556431
_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
Si Si0 1 0.00000000 0.84954950 0.09224950 1.0
Si Si1 1 0.50000000 0.65045050 0.09224950 1.0
Si Si2 1 0.00000000 0.15045050 0.90775050 1.0
Si Si3 1 0.50000000 0.34954950 0.90775050 1.0
Si Si4 1 0.50000000 0.34954950 0.59224950 1.0
Si Si5 1 0.00000000 0.15045050 0.59224950 1.0
Si Si6 1 0.50000000 0.65045050 0.40775050 1.0
Si Si7 1 0.00000000 0.84954950 0.40775050 1.0
O O8 1 0.50000000 0.40020900 0.75000000 1.0
O O9 1 0.50000000 0.59979100 0.25000000 1.0
O O10 1 0.25000000 0.75000000 0.05816800 1.0
O O11 1 0.25000000 0.25000000 0.94183200 1.0
O O12 1 0.75000000 0.25000000 0.94183200 1.0
O O13 1 0.75000000 0.75000000 0.05816800 1.0
O O14 1 0.00000000 0.00000000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.90020900 0.25000000 1.0
O O17 1 0.00000000 0.09979100 0.75000000 1.0
O O18 1 0.75000000 0.25000000 0.55816800 1.0
O O19 1 0.75000000 0.75000000 0.44183200 1.0
O O20 1 0.25000000 0.75000000 0.44183200 1.0
O O21 1 0.25000000 0.25000000 0.55816800 1.0
O O22 1 0.50000000 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.088880080455218,
4.9879538323218595,
1.9023263904838223
],
[
4.115679822356769,
3.6765823705295952,
3.960412333750199
],
[
4.984518733050111,
1.598542711084796,
8.923555231753312
],
[
2.9577189911485586,
2.90991417287706,
6.865469288486934
],
[
2.6327144601257357,
4.282599330991897,
7.680830782425708
],
[
4.440684353379592,
2.3038972124147583,
3.1450508398114247
],
[
3.0084263058732543,
4.556749076618113,
3.1668301082160735
],
[
1.608164803401596,
2.029747466788542,
6.679763625900485
],
[
4.064972507632073,
2.029747466788542,
7.65905151402106
],
[
5.465234010103731,
4.556749076618113,
4.146117996336649
],
[
0,
0,
0
],
[
3.536699406752664,
3.2932482717033276,
5.412940811118567
]
] |
[
[
4.913615408460955,
0,
1.9585757762411513
],
[
2.1597834050443736,
6.586496543406655,
1.724453426708578
],
[
0,
0,
7.142852419287404
]
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.256908
| 5.563
| 0.010271
| 74
| 74
|
[
"O",
"Si"
] |
mp-1523090
|
mp-1523090
|
Sr2ZrGeO6
|
# generated using pymatgen
data_Sr2ZrGeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67501493
_cell_length_b 5.67501493
_cell_length_c 5.67501493
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZrGeO6
_chemical_formula_sum 'Sr2 Zr1 Ge1 O6'
_cell_volume 129.23674980
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 -0.00000000 0.00000000 1
O O4 1 0.76083666 0.23916334 0.23916334 1
O O5 1 0.23916334 0.76083666 0.76083666 1
O O6 1 0.76083666 0.23916334 0.76083666 1
O O7 1 0.23916334 0.76083666 0.23916334 1
O O8 1 0.76083666 0.76083666 0.23916334 1
O O9 1 0.23916334 0.23916334 0.76083666 1
|
# generated using pymatgen
data_Sr2ZrGeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02568308
_cell_length_b 8.02568308
_cell_length_c 8.02568308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZrGeO6
_chemical_formula_sum 'Sr8 Zr4 Ge4 O24'
_cell_volume 516.94699933
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr11 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23916334 0.00000000 1.0
O O17 1 0.00000000 0.76083666 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.26083666 1.0
O O19 1 0.00000000 0.50000000 0.73916334 1.0
O O20 1 0.76083666 0.00000000 0.00000000 1.0
O O21 1 0.73916334 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.73916334 0.50000000 1.0
O O23 1 0.00000000 0.26083666 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.76083666 1.0
O O25 1 0.00000000 0.00000000 0.23916334 1.0
O O26 1 0.76083666 0.50000000 0.50000000 1.0
O O27 1 0.73916334 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.23916334 0.50000000 1.0
O O29 1 0.50000000 0.76083666 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.76083666 1.0
O O31 1 0.50000000 0.50000000 0.23916334 1.0
O O32 1 0.26083666 0.00000000 0.50000000 1.0
O O33 1 0.23916334 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.73916334 0.00000000 1.0
O O35 1 0.50000000 0.26083666 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.26083666 1.0
O O37 1 0.50000000 0.00000000 0.73916334 1.0
O O38 1 0.26083666 0.50000000 0.00000000 1.0
O O39 1 0.23916334 0.00000000 0.00000000 1.0
|
[
[
4.914707096235968,
3.475222715294099,
8.512522395
],
[
1.638235698745322,
1.1584075717646982,
2.837507464999999
],
[
3.276471397490645,
2.3168151435293995,
5.675014929999999
],
[
0,
0,
0
],
[
2.4218475415836522,
3.525435791280658,
4.194762990208665
],
[
4.131095253397637,
1.1081944957781404,
7.155266869791332
],
[
4.131095253397638,
1.1081944957781409,
4.194762990208664
],
[
2.4218475415836522,
3.5254357912806578,
7.155266869791333
],
[
4.98571910930463,
3.5254357912806573,
5.67501493
],
[
1.5672236856766613,
1.1081944957781404,
5.67501493
]
] |
[
[
4.9147070962359685,
0,
2.837507465
],
[
1.6382356987453217,
4.633630287058799,
2.8375074650000003
],
[
0,
0,
5.67501493
]
] |
[
38,
38,
40,
32,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.160476
| 4.0575
| 0.042498
| 225
| 225
|
[
"Ge",
"O",
"Sr",
"Zr"
] |
mp-601842
|
mp-601842
|
Fe9Co7
|
# generated using pymatgen
data_Fe9Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69971800
_cell_length_b 5.69971800
_cell_length_c 5.69971800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9Co7
_chemical_formula_sum 'Fe9 Co7'
_cell_volume 185.16551482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.74999300 0.74999300 0.74999300 1
Fe Fe1 1 0.25000700 0.74999300 0.74999300 1
Fe Fe2 1 0.25000700 0.25000700 0.25000700 1
Fe Fe3 1 0.74999300 0.25000700 0.74999300 1
Fe Fe4 1 0.74999300 0.74999300 0.25000700 1
Fe Fe5 1 0.74999300 0.25000700 0.25000700 1
Fe Fe6 1 0.25000700 0.25000700 0.74999300 1
Fe Fe7 1 0.25000700 0.74999300 0.25000700 1
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1
Co Co9 1 0.00000000 0.50000000 0.50000000 1
Co Co10 1 0.50000000 0.00000000 0.00000000 1
Co Co11 1 0.50000000 0.50000000 0.00000000 1
Co Co12 1 0.50000000 0.00000000 0.50000000 1
Co Co13 1 0.00000000 0.00000000 0.50000000 1
Co Co14 1 0.50000000 0.50000000 0.50000000 1
Co Co15 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Fe9Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69971800
_cell_length_b 5.69971800
_cell_length_c 5.69971800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe9Co7
_chemical_formula_sum 'Fe9 Co7'
_cell_volume 185.16551482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.74999300 0.74999300 0.74999300 1.0
Fe Fe1 1 0.25000700 0.74999300 0.74999300 1.0
Fe Fe2 1 0.25000700 0.25000700 0.25000700 1.0
Fe Fe3 1 0.74999300 0.25000700 0.74999300 1.0
Fe Fe4 1 0.74999300 0.74999300 0.25000700 1.0
Fe Fe5 1 0.74999300 0.25000700 0.25000700 1.0
Fe Fe6 1 0.25000700 0.25000700 0.74999300 1.0
Fe Fe7 1 0.25000700 0.74999300 0.25000700 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Co Co9 1 0.00000000 0.50000000 0.50000000 1.0
Co Co10 1 0.50000000 0.00000000 0.00000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
Co Co12 1 0.50000000 0.00000000 0.50000000 1.0
Co Co13 1 0.00000000 0.00000000 0.50000000 1.0
Co Co14 1 0.50000000 0.50000000 0.50000000 1.0
Co Co15 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
4.274748601974,
4.274748601974,
4.274748601974
],
[
1.4249693980259996,
4.274748601974,
4.274748601974
],
[
1.4249693980259999,
1.4249693980259999,
1.424969398026
],
[
4.274748601974,
1.4249693980259999,
4.274748601974
],
[
4.274748601974,
4.274748601974,
1.4249693980260003
],
[
4.274748601974,
1.4249693980259999,
1.424969398026
],
[
1.4249693980259999,
1.4249693980259999,
4.274748601974
],
[
1.4249693980259996,
4.274748601974,
1.424969398026
],
[
0,
0,
0
],
[
-1.7450353511856383e-16,
2.849859,
2.849859
],
[
2.849859,
0,
1.7450353511856383e-16
],
[
2.849859,
2.849859,
3.4900707023712765e-16
],
[
2.849859,
0,
2.849859
],
[
0,
0,
2.849859
],
[
2.849859,
2.849859,
2.8498590000000004
],
[
-1.7450353511856383e-16,
2.849859,
1.7450353511856383e-16
]
] |
[
[
5.699718,
0,
3.4900707023712765e-16
],
[
-3.4900707023712765e-16,
5.699718,
3.4900707023712765e-16
],
[
0,
0,
5.699718
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.067774
| 0
| 0
| 221
| 221
|
[
"Fe",
"Co"
] |
mp-753398
|
mp-753398
|
WOF3
|
# generated using pymatgen
data_WOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49500300
_cell_length_b 5.55847300
_cell_length_c 9.54624300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WOF3
_chemical_formula_sum 'W4 O4 F12'
_cell_volume 291.57878334
_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
W W0 1 0.14014000 0.61541400 0.11379600 1
W W1 1 0.35986000 0.38458600 0.61379600 1
W W2 1 0.64014000 0.88458600 0.88620400 1
W W3 1 0.85986000 0.11541400 0.38620400 1
O O4 1 0.12915300 0.20453900 0.49035300 1
O O5 1 0.37084700 0.79546100 0.99035300 1
O O6 1 0.62915300 0.29546100 0.50964700 1
O O7 1 0.87084700 0.70453900 0.00964700 1
F F8 1 0.06765700 0.92328500 0.24221000 1
F F9 1 0.10083500 0.43093000 0.74365900 1
F F10 1 0.28306000 0.68098100 0.52394000 1
F F11 1 0.21694000 0.31901900 0.02394000 1
F F12 1 0.39916500 0.56907000 0.24365900 1
F F13 1 0.43234300 0.07671500 0.74221000 1
F F14 1 0.56765700 0.57671500 0.75779000 1
F F15 1 0.60083500 0.06907000 0.25634100 1
F F16 1 0.78306000 0.81901900 0.47606000 1
F F17 1 0.71694000 0.18098100 0.97606000 1
F F18 1 0.89916500 0.93093000 0.75634100 1
F F19 1 0.93234300 0.42328500 0.25779000 1
|
# generated using pymatgen
data_WOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49500300
_cell_length_b 5.55847300
_cell_length_c 9.54624300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WOF3
_chemical_formula_sum 'W4 O4 F12'
_cell_volume 291.57878334
_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
W W0 1 0.14014000 0.61541400 0.11379600 1.0
W W1 1 0.35986000 0.38458600 0.61379600 1.0
W W2 1 0.64014000 0.88458600 0.88620400 1.0
W W3 1 0.85986000 0.11541400 0.38620400 1.0
O O4 1 0.12915300 0.20453900 0.49035300 1.0
O O5 1 0.37084700 0.79546100 0.99035300 1.0
O O6 1 0.62915300 0.29546100 0.50964700 1.0
O O7 1 0.87084700 0.70453900 0.00964700 1.0
F F8 1 0.06765700 0.92328500 0.24221000 1.0
F F9 1 0.10083500 0.43093000 0.74365900 1.0
F F10 1 0.28306000 0.68098100 0.52394000 1.0
F F11 1 0.21694000 0.31901900 0.02394000 1.0
F F12 1 0.39916500 0.56907000 0.24365900 1.0
F F13 1 0.43234300 0.07671500 0.74221000 1.0
F F14 1 0.56765700 0.57671500 0.75779000 1.0
F F15 1 0.60083500 0.06907000 0.25634100 1.0
F F16 1 0.78306000 0.81901900 0.47606000 1.0
F F17 1 0.71694000 0.18098100 0.97606000 1.0
F F18 1 0.89916500 0.93093000 0.75634100 1.0
F F19 1 0.93234300 0.42328500 0.25779000 1.0
|
[
[
0.7700697204199997,
3.420762102822,
1.0863242684280003
],
[
1.9774317795799998,
2.137710897178,
5.859445768428
],
[
3.5175712204199994,
4.916947397178,
8.459918731572001
],
[
4.724933279579999,
0.641525602822,
3.6867972315720006
],
[
0.7096961224589998,
1.1369245089470001,
4.6810288937790006
],
[
2.0378053775409994,
4.421548491053,
9.454150393779
],
[
3.4571976224589998,
1.642311991053,
4.865214106221
],
[
4.785306877541,
3.9161610089470003,
0.09209260622100053
],
[
0.3717754179709996,
5.132054743805,
2.3121955170300006
],
[
0.5540886275049998,
2.39531276989,
7.099149523137
],
[
1.5554155491799995,
3.785214502013,
5.00165855742
],
[
1.19208595082,
1.773258497987,
0.2285370574200002
],
[
2.1934128724949997,
3.16316023011,
2.3260280231370003
],
[
2.375726082029,
0.42641825619500007,
7.085317017030001
],
[
3.119276917971,
3.205654756195,
7.23404748297
],
[
3.301590127505,
0.38392373011,
2.4470934768630004
],
[
4.3029170491799995,
4.552494997987001,
4.544584442580001
],
[
3.93958745082,
1.005978002013,
9.317705942580002
],
[
4.9409143724949995,
5.17454926989,
7.2202149768630015
],
[
5.123227582029,
2.3528182438050003,
2.460925982970001
]
] |
[
[
5.495003,
0,
3.3647189176275513e-16
],
[
-3.403583083798493e-16,
5.558473,
3.403583083798493e-16
],
[
0,
0,
9.546243
]
] |
[
74,
74,
74,
74,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.611924
| 2.3593
| 0
| 19
| 19
|
[
"F",
"O",
"W"
] |
mp-1104783
|
mp-1104783
|
Mn(AlS2)2
|
# generated using pymatgen
data_Mn(AlS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18292503
_cell_length_b 7.18292503
_cell_length_c 7.18292503
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(AlS2)2
_chemical_formula_sum 'Mn2 Al4 S8'
_cell_volume 262.05292021
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.25000000 0.25000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.12500000 0.62500000 0.62500000 1
Al Al3 1 0.62500000 0.12500000 0.62500000 1
Al Al4 1 0.62500000 0.62500000 0.12500000 1
Al Al5 1 0.62500000 0.62500000 0.62500000 1
S S6 1 0.84319300 0.38560200 0.38560200 1
S S7 1 0.38560200 0.84319300 0.38560200 1
S S8 1 0.38560200 0.38560200 0.84319300 1
S S9 1 0.38560200 0.38560200 0.38560200 1
S S10 1 0.40680700 0.86439800 0.86439800 1
S S11 1 0.86439800 0.40680700 0.86439800 1
S S12 1 0.86439800 0.86439800 0.40680700 1
S S13 1 0.86439800 0.86439800 0.86439800 1
|
# generated using pymatgen
data_Mn(AlS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15818999
_cell_length_b 10.15818999
_cell_length_c 10.15818999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(AlS2)2
_chemical_formula_sum 'Mn8 Al16 S32'
_cell_volume 1048.21167927
_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
Mn Mn0 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.00000000 1.0
Al Al8 1 0.37500000 0.62500000 0.87500000 1.0
Al Al9 1 0.37500000 0.37500000 0.12500000 1.0
Al Al10 1 0.12500000 0.87500000 0.87500000 1.0
Al Al11 1 0.12500000 0.12500000 0.12500000 1.0
Al Al12 1 0.37500000 0.12500000 0.37500000 1.0
Al Al13 1 0.37500000 0.87500000 0.62500000 1.0
Al Al14 1 0.12500000 0.37500000 0.37500000 1.0
Al Al15 1 0.12500000 0.62500000 0.62500000 1.0
Al Al16 1 0.87500000 0.62500000 0.37500000 1.0
Al Al17 1 0.87500000 0.37500000 0.62500000 1.0
Al Al18 1 0.62500000 0.87500000 0.37500000 1.0
Al Al19 1 0.62500000 0.12500000 0.62500000 1.0
Al Al20 1 0.87500000 0.12500000 0.87500000 1.0
Al Al21 1 0.87500000 0.87500000 0.12500000 1.0
Al Al22 1 0.62500000 0.37500000 0.87500000 1.0
Al Al23 1 0.62500000 0.62500000 0.12500000 1.0
S S24 1 0.11439767 0.88560233 0.11439767 1.0
S S25 1 0.11439767 0.11439767 0.88560233 1.0
S S26 1 0.38560233 0.61439767 0.11439767 1.0
S S27 1 0.38560233 0.38560233 0.88560233 1.0
S S28 1 0.13560233 0.36439767 0.13560233 1.0
S S29 1 0.13560233 0.13560233 0.36439767 1.0
S S30 1 0.36439767 0.13560233 0.13560233 1.0
S S31 1 0.36439767 0.36439767 0.36439767 1.0
S S32 1 0.11439767 0.38560233 0.61439767 1.0
S S33 1 0.11439767 0.61439767 0.38560233 1.0
S S34 1 0.38560233 0.11439767 0.61439767 1.0
S S35 1 0.38560233 0.88560233 0.38560233 1.0
S S36 1 0.13560233 0.86439767 0.63560233 1.0
S S37 1 0.13560233 0.63560233 0.86439767 1.0
S S38 1 0.36439767 0.63560233 0.63560233 1.0
S S39 1 0.36439767 0.86439767 0.86439767 1.0
S S40 1 0.61439767 0.88560233 0.61439767 1.0
S S41 1 0.61439767 0.11439767 0.38560233 1.0
S S42 1 0.88560233 0.61439767 0.61439767 1.0
S S43 1 0.88560233 0.38560233 0.38560233 1.0
S S44 1 0.63560233 0.36439767 0.63560233 1.0
S S45 1 0.63560233 0.13560233 0.86439767 1.0
S S46 1 0.86439767 0.13560233 0.63560233 1.0
S S47 1 0.86439767 0.36439767 0.86439767 1.0
S S48 1 0.61439767 0.38560233 0.11439767 1.0
S S49 1 0.61439767 0.61439767 0.88560233 1.0
S S50 1 0.88560233 0.11439767 0.11439767 1.0
S S51 1 0.88560233 0.88560233 0.88560233 1.0
S S52 1 0.63560233 0.86439767 0.13560233 1.0
S S53 1 0.63560233 0.63560233 0.36439767 1.0
S S54 1 0.86439767 0.63560233 0.13560233 1.0
S S55 1 0.86439767 0.86439767 0.36439767 1.0
|
[
[
6.2205955494591,
4.398625296041388,
10.774387545
],
[
0,
0,
0
],
[
3.11029777472955,
2.199312648020694,
8.978656287499998
],
[
3.110297774729549,
2.199312648020695,
5.387193772499999
],
[
4.147063699639398,
5.1317295120482855,
7.18292503
],
[
6.2205955494591,
2.199312648020694,
7.182925029999998
],
[
5.095889065266546,
3.6033421128496483,
5.539504106298634
],
[
5.095889065266546,
3.6033421128496483,
8.826345953701363
],
[
4.1470595525757,
0.9196469823951493,
7.182925029999998
],
[
2.249400527194007,
3.6033421128496492,
7.18292503
],
[
1.124706484192552,
0.7952831831917403,
5.234883438701364
],
[
1.124706484192552,
0.7952831831917403,
1.9480415912986344
],
[
2.0735359968833977,
3.47897831364624,
3.591462514999999
],
[
3.9711950222650914,
0.795283183191741,
3.591462514999998
]
] |
[
[
6.220595549459102,
0,
3.591462514999999
],
[
2.0735318498196986,
5.864833728055183,
3.5914625150000004
],
[
0,
0,
7.182925029999999
]
] |
[
25,
25,
13,
13,
13,
13,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.236242
| 0
| 0
| 227
| 227
|
[
"Al",
"Mn",
"S"
] |
mp-1185038
|
mp-1185038
|
LaSmTl2
|
# generated using pymatgen
data_LaSmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56228720
_cell_length_b 5.56228720
_cell_length_c 5.56228720
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSmTl2
_chemical_formula_sum 'La1 Sm1 Tl2'
_cell_volume 121.68729311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaSmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86626200
_cell_length_b 7.86626200
_cell_length_c 7.86626200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSmTl2
_chemical_formula_sum 'La4 Sm4 Tl8'
_cell_volume 486.74917171
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.211388012230009,
2.2707942404690282,
5.5622872
],
[
0,
0,
0
],
[
4.817082018345014,
3.4061913607035414,
8.3434308
],
[
1.605694006115005,
1.1353971202345148,
2.7811435999999996
]
] |
[
[
4.8170820183450145,
0,
2.7811436000000005
],
[
1.605694006115004,
4.541588480938055,
2.7811436000000005
],
[
0,
0,
5.5622872
]
] |
[
57,
62,
81,
81
] |
[
1,
1,
1
] | -0.40303
| 0
| 0.000104
| 225
| 225
|
[
"La",
"Sm",
"Tl"
] |
mp-1102437
|
mp-1102437
|
ThCo3
|
# generated using pymatgen
data_ThCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97016239
_cell_length_b 4.97016200
_cell_length_c 8.94755234
_cell_angle_alpha 73.87471418
_cell_angle_beta 73.87471568
_cell_angle_gamma 60.00000258
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCo3
_chemical_formula_sum 'Th3 Co9'
_cell_volume 181.30431568
_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 0.86331100 0.86331100 0.41006700 1
Th Th1 1 0.13668900 0.13668900 0.58993300 1
Th Th2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.42117800 0.42117800 0.23963700 1
Co Co4 1 0.91800700 0.42117800 0.23963700 1
Co Co5 1 0.42117800 0.91800700 0.23963700 1
Co Co6 1 0.57882200 0.57882200 0.76036300 1
Co Co7 1 0.08199300 0.57882200 0.76036300 1
Co Co8 1 0.57882200 0.08199300 0.76036300 1
Co Co9 1 0.66739700 0.66739700 0.99780800 1
Co Co10 1 0.33260300 0.33260300 0.00219200 1
Co Co11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ThCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97016239
_cell_length_b 4.97016239
_cell_length_c 25.42480501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCo3
_chemical_formula_sum 'Th9 Co27'
_cell_volume 543.91297594
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.33333333 0.66666667 0.80335567 1.0
Th Th1 1 0.00000000 0.00000000 0.86331100 1.0
Th Th2 1 0.00000000 0.00000000 0.00000000 1.0
Th Th3 1 0.00000000 0.00000000 0.13668900 1.0
Th Th4 1 0.66666667 0.33333333 0.19664433 1.0
Th Th5 1 0.66666667 0.33333333 0.33333333 1.0
Th Th6 1 0.66666667 0.33333333 0.47002233 1.0
Th Th7 1 0.33333333 0.66666667 0.52997767 1.0
Th Th8 1 0.33333333 0.66666667 0.66666667 1.0
Co Co9 1 0.33544733 0.16772367 0.74654567 1.0
Co Co10 1 0.83227633 0.16772367 0.74654567 1.0
Co Co11 1 0.83227633 0.66455267 0.74654567 1.0
Co Co12 1 0.99788600 0.49894300 0.92012100 1.0
Co Co13 1 0.50105700 0.49894300 0.92012100 1.0
Co Co14 1 0.50105700 0.00211400 0.92012100 1.0
Co Co15 1 0.33333333 0.66666667 0.99926933 1.0
Co Co16 1 0.00000000 0.00000000 0.66739733 1.0
Co Co17 1 0.66666667 0.33333333 0.83333333 1.0
Co Co18 1 0.00211400 0.50105700 0.07987900 1.0
Co Co19 1 0.49894300 0.50105700 0.07987900 1.0
Co Co20 1 0.49894300 0.99788600 0.07987900 1.0
Co Co21 1 0.66455267 0.83227633 0.25345433 1.0
Co Co22 1 0.16772367 0.83227633 0.25345433 1.0
Co Co23 1 0.16772367 0.33544733 0.25345433 1.0
Co Co24 1 0.00000000 0.00000000 0.33260267 1.0
Co Co25 1 0.66666667 0.33333333 0.00073067 1.0
Co Co26 1 0.33333333 0.66666667 0.16666667 1.0
Co Co27 1 0.66878067 0.83439033 0.41321233 1.0
Co Co28 1 0.16560967 0.83439033 0.41321233 1.0
Co Co29 1 0.16560967 0.33121933 0.41321233 1.0
Co Co30 1 0.33121933 0.16560967 0.58678767 1.0
Co Co31 1 0.83439033 0.16560967 0.58678767 1.0
Co Co32 1 0.83439033 0.66878067 0.58678767 1.0
Co Co33 1 0.66666667 0.33333333 0.66593600 1.0
Co Co34 1 0.33333333 0.66666667 0.33406400 1.0
Co Co35 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
0.9516810443833557,
0.5800944512735691,
5.655829030648056
],
[
6.010701037447334,
3.6638055792597473,
6.052535342908681
],
[
0,
0,
0
],
[
4.029979921369403,
2.456462703473355,
8.401406482786799
],
[
2.9430359289473014,
0.34797009520351757,
7.715580746020665
],
[
1.657810586457645,
2.4564627034733553,
7.71558073773297
],
[
2.932402160461286,
1.787437327059961,
3.3069578907699397
],
[
4.019346152883387,
3.8959299353297974,
3.992783627536072
],
[
5.304571495373045,
1.7874373270599615,
3.992783635823768
],
[
2.3157091675631327,
1.4115338818554728,
0.9378673995263527
],
[
4.6466729142675565,
2.8323661486778433,
10.770496974030387
],
[
3.481191040915345,
2.121950015266658,
5.8541821867783685
]
] |
[
[
4.774619305458736,
0,
1.3804060251189605
],
[
2.1877627763719527,
4.243900030533315,
1.3804060084377776
],
[
0,
0,
8.94755234
]
] |
[
90,
90,
90,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.17801
| 0
| 0.026515
| 166
| 166
|
[
"Co",
"Th"
] |
mp-567172
|
mp-567172
|
Cs2NaYbCl6
|
# generated using pymatgen
data_Cs2NaYbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73445984
_cell_length_b 7.73445984
_cell_length_c 7.73445984
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaYbCl6
_chemical_formula_sum 'Cs2 Na1 Yb1 Cl6'
_cell_volume 327.17112560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Yb Yb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75390500 0.24609500 0.75390500 1
Cl Cl5 1 0.24609500 0.75390500 0.24609500 1
Cl Cl6 1 0.75390500 0.75390500 0.24609500 1
Cl Cl7 1 0.24609500 0.24609500 0.75390500 1
Cl Cl8 1 0.75390500 0.24609500 0.24609500 1
Cl Cl9 1 0.24609500 0.75390500 0.75390500 1
|
# generated using pymatgen
data_Cs2NaYbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93817800
_cell_length_b 10.93817800
_cell_length_c 10.93817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaYbCl6
_chemical_formula_sum 'Cs8 Na4 Yb4 Cl24'
_cell_volume 1308.68450359
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 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
Yb Yb12 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb13 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb14 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.50000000 0.25390500 1.0
Cl Cl17 1 0.00000000 0.50000000 0.74609500 1.0
Cl Cl18 1 0.75390500 0.00000000 0.00000000 1.0
Cl Cl19 1 0.74609500 0.50000000 0.00000000 1.0
Cl Cl20 1 0.00000000 0.24609500 0.00000000 1.0
Cl Cl21 1 0.00000000 0.75390500 0.00000000 1.0
Cl Cl22 1 0.00000000 0.00000000 0.75390500 1.0
Cl Cl23 1 0.00000000 0.00000000 0.24609500 1.0
Cl Cl24 1 0.75390500 0.50000000 0.50000000 1.0
Cl Cl25 1 0.74609500 0.00000000 0.50000000 1.0
Cl Cl26 1 0.00000000 0.74609500 0.50000000 1.0
Cl Cl27 1 0.00000000 0.25390500 0.50000000 1.0
Cl Cl28 1 0.50000000 0.50000000 0.75390500 1.0
Cl Cl29 1 0.50000000 0.50000000 0.24609500 1.0
Cl Cl30 1 0.25390500 0.00000000 0.50000000 1.0
Cl Cl31 1 0.24609500 0.50000000 0.50000000 1.0
Cl Cl32 1 0.50000000 0.24609500 0.50000000 1.0
Cl Cl33 1 0.50000000 0.75390500 0.50000000 1.0
Cl Cl34 1 0.50000000 0.00000000 0.25390500 1.0
Cl Cl35 1 0.50000000 0.00000000 0.74609500 1.0
Cl Cl36 1 0.25390500 0.50000000 0.00000000 1.0
Cl Cl37 1 0.24609500 0.00000000 0.00000000 1.0
Cl Cl38 1 0.50000000 0.74609500 0.00000000 1.0
Cl Cl39 1 0.50000000 0.25390500 0.00000000 1.0
|
[
[
6.698238705990523,
4.736370011012105,
11.60168976
],
[
2.232746235330172,
1.5787900036707023,
3.867229919999999
],
[
4.465492470660348,
3.1575800073414033,
7.734459839999998
],
[
0,
0,
0
],
[
5.599303336423365,
1.5541293038133657,
5.7706418143248
],
[
3.331681604897332,
4.7610307108694405,
9.698277865675198
],
[
6.73311420218638,
4.761030710869441,
7.734459839999998
],
[
2.1978707391343173,
1.5541293038133657,
7.7344598399999995
],
[
3.331681604897331,
4.761030710869441,
5.7706418143248
],
[
5.599303336423365,
1.5541293038133657,
9.698277865675198
]
] |
[
[
6.6982387059905255,
0,
3.8672299199999993
],
[
2.2327462353301732,
6.315160014682807,
3.8672299200000007
],
[
0,
0,
7.7344598399999995
]
] |
[
55,
55,
11,
70,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.204794
| 0
| 0.070801
| 225
| 225
|
[
"Cl",
"Cs",
"Na",
"Yb"
] |
mp-757064
|
mp-757064
|
TiMn5O12
|
# generated using pymatgen
data_TiMn5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08281479
_cell_length_b 5.08281479
_cell_length_c 9.71485909
_cell_angle_alpha 89.99607377
_cell_angle_beta 89.99607377
_cell_angle_gamma 120.07770242
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn5O12
_chemical_formula_sum 'Ti1 Mn5 O12'
_cell_volume 217.18764997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.83328800 0.16671200 0.50000000 1
Mn Mn2 1 0.33332800 0.66667200 0.00000000 1
Mn Mn3 1 0.66667200 0.33332800 0.00000000 1
Mn Mn4 1 0.16671200 0.83328800 0.50000000 1
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.99991100 0.33938600 0.89992300 1
O O7 1 0.66061400 0.00008900 0.10007700 1
O O8 1 0.83319700 0.49996900 0.59831600 1
O O9 1 0.49996900 0.83319700 0.59831600 1
O O10 1 0.50003100 0.16680300 0.40168400 1
O O11 1 0.83359000 0.83359000 0.40152800 1
O O12 1 0.16680300 0.50003100 0.40168400 1
O O13 1 0.33938600 0.99991100 0.89992300 1
O O14 1 0.66043300 0.66043300 0.89986500 1
O O15 1 0.00008900 0.66061400 0.10007700 1
O O16 1 0.33956700 0.33956700 0.10013500 1
O O17 1 0.16641000 0.16641000 0.59847200 1
|
# generated using pymatgen
data_TiMn5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07684400
_cell_length_b 8.80713800
_cell_length_c 9.71485909
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00786170
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn5O12
_chemical_formula_sum 'Ti2 Mn10 O24'
_cell_volume 434.37529989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.00000000 0.16671200 0.50000000 1.0
Mn Mn3 1 0.50000000 0.16666667 0.00000000 1.0
Mn Mn4 1 0.00000000 0.33333333 0.00000000 1.0
Mn Mn5 1 0.50000000 0.33328800 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.66671200 0.50000000 1.0
Mn Mn8 1 0.00000000 0.66666667 0.00000000 1.0
Mn Mn9 1 0.50000000 0.83333333 0.00000000 1.0
Mn Mn10 1 0.00000000 0.83328800 0.50000000 1.0
Mn Mn11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.16964850 0.16973750 0.10007700 1.0
O O13 1 0.83035150 0.16973750 0.89992300 1.0
O O14 1 0.16658300 0.33338600 0.40168400 1.0
O O15 1 0.66658300 0.16661400 0.40168400 1.0
O O16 1 0.83341700 0.33338600 0.59831600 1.0
O O17 1 0.83359000 0.00000000 0.59847200 1.0
O O18 1 0.33341700 0.16661400 0.59831600 1.0
O O19 1 0.66964850 0.33026250 0.10007700 1.0
O O20 1 0.66043300 0.00000000 0.10013500 1.0
O O21 1 0.33035150 0.33026250 0.89992300 1.0
O O22 1 0.33956700 0.00000000 0.89986500 1.0
O O23 1 0.16641000 0.00000000 0.40152800 1.0
O O24 1 0.66964850 0.66973750 0.10007700 1.0
O O25 1 0.33035150 0.66973750 0.89992300 1.0
O O26 1 0.66658300 0.83338600 0.40168400 1.0
O O27 1 0.16658300 0.66661400 0.40168400 1.0
O O28 1 0.33341700 0.83338600 0.59831600 1.0
O O29 1 0.33359000 0.50000000 0.59847200 1.0
O O30 1 0.83341700 0.66661400 0.59831600 1.0
O O31 1 0.16964850 0.83026250 0.10007700 1.0
O O32 1 0.16043300 0.50000000 0.10013500 1.0
O O33 1 0.83035150 0.83026250 0.89992300 1.0
O O34 1 0.83956700 0.50000000 0.89986500 1.0
O O35 1 0.66641000 0.50000000 0.40152800 1.0
|
[
[
0,
0,
0
],
[
5.076843952183094,
1.4682555903189252,
4.858126151279448
],
[
2.538421976091547,
1.4678563333962422,
0.0003483031397242337
],
[
5.076843952183094,
2.935712666792484,
0.0006966062794484675
],
[
2.5384219760915476,
2.935313409869801,
4.857777848139724
],
[
2.5384219760915467,
6.015609366492925e-17,
4.857777848139723
],
[
4.215564990961161,
1.4949015863390682,
0.9728123812189801
],
[
5.938122913405027,
1.4949015863390678,
8.743439921339917
],
[
4.231128056096577,
2.936176509393837,
3.902884022223159
],
[
1.6927060800050313,
1.467392490794889,
3.902535719083435
],
[
5.922559848269611,
2.936176509393837,
5.813368280335738
],
[
0.8448376020827885,
2.1937019961221872e-16,
5.8141870715614425
],
[
3.3841378721780635,
1.467392490794889,
5.813019977196014
],
[
1.6771430148696145,
2.9086674138496584,
0.9724640780792563
],
[
4.2623506464025045,
4.403569000188726,
0.9733822626213676
],
[
3.399700937313481,
2.9086674138496584,
8.743091618200193
],
[
5.891337257963685,
4.403569000188726,
8.742870039937529
],
[
4.232006350100305,
1.7499725707650077e-17,
3.9013686247180046
]
] |
[
[
5.0768439521830935,
0,
0.0006966062794480219
],
[
2.5384219760915485,
4.403569000188726,
0.0003483031397246794
],
[
0,
0,
9.71485909
]
] |
[
22,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.033745
| 1.4181
| 0.054718
| 12
| 12
|
[
"Mn",
"O",
"Ti"
] |
mp-22326
|
mp-22326
|
Mg4As6Rh7
|
# generated using pymatgen
data_Mg4As6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07348765
_cell_length_b 7.07348765
_cell_length_c 7.07348765
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4As6Rh7
_chemical_formula_sum 'Mg4 As6 Rh7'
_cell_volume 272.44504168
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1
Mg Mg1 1 0.50000000 0.00000000 0.00000000 1
Mg Mg2 1 0.00000000 0.50000000 0.00000000 1
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1
As As4 1 0.68600400 0.68600400 0.00000000 1
As As5 1 0.31399600 0.31399600 0.00000000 1
As As6 1 0.00000000 0.68600400 0.68600400 1
As As7 1 0.00000000 0.31399600 0.31399600 1
As As8 1 0.68600400 0.00000000 0.68600400 1
As As9 1 0.31399600 0.00000000 0.31399600 1
Rh Rh10 1 0.00000000 0.00000000 0.00000000 1
Rh Rh11 1 0.25000000 0.50000000 0.75000000 1
Rh Rh12 1 0.75000000 0.25000000 0.50000000 1
Rh Rh13 1 0.50000000 0.25000000 0.75000000 1
Rh Rh14 1 0.50000000 0.75000000 0.25000000 1
Rh Rh15 1 0.75000000 0.50000000 0.25000000 1
Rh Rh16 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Mg4As6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16776000
_cell_length_b 8.16776000
_cell_length_c 8.16776000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4As6Rh7
_chemical_formula_sum 'Mg8 As12 Rh14'
_cell_volume 544.89008299
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg2 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg3 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg4 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.25000000 1.0
As As8 1 0.00000000 0.00000000 0.31399600 1.0
As As9 1 0.00000000 0.00000000 0.68600400 1.0
As As10 1 0.00000000 0.68600400 0.00000000 1.0
As As11 1 0.00000000 0.31399600 0.00000000 1.0
As As12 1 0.68600400 0.00000000 0.00000000 1.0
As As13 1 0.31399600 0.00000000 0.00000000 1.0
As As14 1 0.50000000 0.50000000 0.81399600 1.0
As As15 1 0.50000000 0.50000000 0.18600400 1.0
As As16 1 0.50000000 0.18600400 0.50000000 1.0
As As17 1 0.50000000 0.81399600 0.50000000 1.0
As As18 1 0.18600400 0.50000000 0.50000000 1.0
As As19 1 0.81399600 0.50000000 0.50000000 1.0
Rh Rh20 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh21 1 0.25000000 0.50000000 0.00000000 1.0
Rh Rh22 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh23 1 0.50000000 0.25000000 0.00000000 1.0
Rh Rh24 1 0.00000000 0.25000000 0.50000000 1.0
Rh Rh25 1 0.25000000 0.00000000 0.50000000 1.0
Rh Rh26 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh27 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh28 1 0.75000000 0.00000000 0.50000000 1.0
Rh Rh29 1 0.00000000 0.50000000 0.25000000 1.0
Rh Rh30 1 0.00000000 0.75000000 0.50000000 1.0
Rh Rh31 1 0.50000000 0.75000000 0.00000000 1.0
Rh Rh32 1 0.75000000 0.50000000 0.00000000 1.0
Rh Rh33 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
1.6672370283081654,
2.8877392406497266,
1.178914608071986
],
[
3.334474056616331,
5.775478481299453,
-1.1789146088560285
],
[
5.001711084924497,
2.887739240649726,
-3.536743825784041
],
[
-4.440892098500626e-16,
5.775478481299453,
-3.5367438250000003
],
[
4.381485572497633,
3.96200134008535,
0.8771313305469148
],
[
5.621936597351361,
1.813477141214103,
-0.8771313321149977
],
[
-1.2404510248537282,
5.775478481299453,
-0.8771313310392868
],
[
4.5749250814700595,
7.352408617776339e-17,
3.2349605471832596
],
[
1.0470115158813018,
1.8134771412141035,
5.592789764402942
],
[
2.2874625407350293,
3.9620013400853504,
3.8385271017410294
],
[
0,
0,
0
],
[
-0.8336185141540832,
4.33160886097459,
1.1789146084640065
],
[
0.8336185141540825,
4.33160886097459,
-1.1789146084640076
],
[
-2.220446049250313e-16,
2.8877392406497266,
3.5367438249999994
],
[
3.3344740566163313,
2.8877392406497266,
-1.1789146088560274
],
[
4.168092570770414,
1.443869620324863,
1.1789146076799657
],
[
2.5008555424622485,
1.443869620324863,
3.5367438246079796
]
] |
[
[
6.668948113232663,
0,
-2.357829217712055
],
[
-3.334474056616332,
5.775478481299453,
-2.3578292161439727
],
[
0,
0,
7.07348765
]
] |
[
12,
12,
12,
12,
33,
33,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.640512
| 0
| 0
| 229
| 229
|
[
"As",
"Mg",
"Rh"
] |
mp-1185120
|
mp-1185120
|
K3Tl
|
# generated using pymatgen
data_K3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16886346
_cell_length_b 7.16886346
_cell_length_c 7.16886346
_cell_angle_alpha 131.31127926
_cell_angle_beta 131.31127926
_cell_angle_gamma 71.31898595
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Tl
_chemical_formula_sum 'K3 Tl1'
_cell_volume 203.46510549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.50000000 1
K K1 1 0.25000000 0.75000000 0.50000000 1
K K2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91029600
_cell_length_b 5.91029600
_cell_length_c 11.64934400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Tl
_chemical_formula_sum 'K6 Tl2'
_cell_volume 406.93021094
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.00000000 0.75000000 1.0
K K1 1 0.00000000 0.50000000 0.75000000 1.0
K K2 1 0.50000000 0.50000000 0.00000000 1.0
K K3 1 0.00000000 0.50000000 0.25000000 1.0
K K4 1 0.50000000 0.00000000 0.25000000 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.7630033388271333,
1.3176855939790333,
1.1480902516202272
],
[
0.5194531072024342,
3.9530567819371,
1.1480902514554585
],
[
2.141228223014784,
2.6353711879580666,
-2.436341478462157
],
[
0,
0,
0
]
] |
[
[
5.384778454639483,
0,
-2.436341478297388
],
[
-1.1023220086099155,
5.270742375916133,
-2.436341478626926
],
[
0,
0,
7.16886346
]
] |
[
19,
19,
19,
81
] |
[
1,
1,
1
] | 0.016371
| 0
| 0.079257
| 139
| 139
|
[
"K",
"Tl"
] |
mp-1213025
|
mp-1213025
|
ErSbRh
|
# generated using pymatgen
data_ErSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50734400
_cell_length_b 7.17315900
_cell_length_c 7.89480500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbRh
_chemical_formula_sum 'Er4 Sb4 Rh4'
_cell_volume 255.25400772
_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 0.25000000 0.51251700 0.19377700 1
Er Er1 1 0.75000000 0.48748300 0.80622300 1
Er Er2 1 0.75000000 0.98748300 0.69377700 1
Er Er3 1 0.25000000 0.01251700 0.30622300 1
Sb Sb4 1 0.25000000 0.68286900 0.58935700 1
Sb Sb5 1 0.75000000 0.31713100 0.41064300 1
Sb Sb6 1 0.75000000 0.81713100 0.08935700 1
Sb Sb7 1 0.25000000 0.18286900 0.91064300 1
Rh Rh8 1 0.25000000 0.79553500 0.91162900 1
Rh Rh9 1 0.75000000 0.20446500 0.08837100 1
Rh Rh10 1 0.75000000 0.70446500 0.41162900 1
Rh Rh11 1 0.25000000 0.29553500 0.58837100 1
|
# generated using pymatgen
data_ErSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50734400
_cell_length_b 7.17315900
_cell_length_c 7.89480500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSbRh
_chemical_formula_sum 'Er4 Sb4 Rh4'
_cell_volume 255.25400772
_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 0.25000000 0.51251700 0.80622300 1.0
Er Er1 1 0.75000000 0.48748300 0.19377700 1.0
Er Er2 1 0.75000000 0.98748300 0.30622300 1.0
Er Er3 1 0.25000000 0.01251700 0.69377700 1.0
Sb Sb4 1 0.25000000 0.68286900 0.41064300 1.0
Sb Sb5 1 0.75000000 0.31713100 0.58935700 1.0
Sb Sb6 1 0.75000000 0.81713100 0.91064300 1.0
Sb Sb7 1 0.25000000 0.18286900 0.08935700 1.0
Rh Rh8 1 0.25000000 0.79553500 0.08837100 1.0
Rh Rh9 1 0.75000000 0.20446500 0.91162900 1.0
Rh Rh10 1 0.75000000 0.70446500 0.58837100 1.0
Rh Rh11 1 0.25000000 0.29553500 0.41162900 1.0
|
[
[
1.1268359999999997,
3.676365931203,
1.5298316284850002
],
[
3.380508,
3.496793068797,
6.364973371515
],
[
3.3805079999999994,
7.083372568797,
5.477234128485001
],
[
1.126836,
0.089786431203,
2.417570871515
],
[
1.1268359999999997,
4.898327913170999,
4.652858590385001
],
[
3.380508,
2.274831086829,
3.241946409615
],
[
3.3805079999999994,
5.861410586829001,
0.7054560903850006
],
[
1.126836,
1.311748413171,
7.189348909615
],
[
1.1268359999999995,
5.706499045065,
7.197133187345001
],
[
3.380508,
1.4666599549350001,
0.6976718126550003
],
[
3.3805079999999994,
5.053239454935,
3.2497306873450005
],
[
1.1268359999999997,
2.119919545065,
4.645074312655
]
] |
[
[
4.507344,
0,
2.7599522011280136e-16
],
[
-4.392293104562515e-16,
7.173159,
4.392293104562515e-16
],
[
0,
0,
7.894805
]
] |
[
68,
68,
68,
68,
51,
51,
51,
51,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.986485
| 0
| 0
| 62
| 62
|
[
"Er",
"Rh",
"Sb"
] |
mp-1018124
|
mp-1018124
|
Ti2Rh
|
# generated using pymatgen
data_Ti2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38775841
_cell_length_b 5.38775841
_cell_length_c 5.38775841
_cell_angle_alpha 146.87052351
_cell_angle_beta 146.87052351
_cell_angle_gamma 47.55553160
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Rh
_chemical_formula_sum 'Ti2 Rh1'
_cell_volume 46.53187253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66176900 0.66176900 0.00000000 1
Ti Ti1 1 0.33823100 0.33823100 0.00000000 1
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07208400
_cell_length_b 3.07208400
_cell_length_c 9.86084999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Rh
_chemical_formula_sum 'Ti4 Rh2'
_cell_volume 93.06374486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.83823100 1.0
Ti Ti1 1 0.00000000 0.00000000 0.66176900 1.0
Ti Ti2 1 0.00000000 0.00000000 0.33823100 1.0
Ti Ti3 1 0.50000000 0.50000000 0.16176900 1.0
Rh Rh4 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7762360604061942,
1.9409951031919321,
0.583928284021486
],
[
0.9078365697807654,
0.9920451316814635,
3.0521368668003204
],
[
0,
0,
0
]
] |
[
[
2.9445870290835514,
0,
-0.8758466294667994
],
[
-0.2605143988965925,
2.9330402348733955,
-0.8758466297113949
],
[
0,
0,
5.38775841
]
] |
[
22,
22,
45
] |
[
1,
1,
1
] | -0.621462
| 0
| 0
| 139
| 139
|
[
"Ti",
"Rh"
] |
mp-22729
|
mp-22729
|
La3(GePd)4
|
# generated using pymatgen
data_La3(GePd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.06560435
_cell_length_b 13.06560435
_cell_length_c 13.06560435
_cell_angle_alpha 161.33004096
_cell_angle_beta 160.46700711
_cell_angle_gamma 27.14843813
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3(GePd)4
_chemical_formula_sum 'La3 Ge4 Pd4'
_cell_volume 238.62899606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35172200 0.85172200 0.50000000 1
La La1 1 0.64827800 0.14827800 0.50000000 1
La La2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.45025700 0.45025700 0.00000000 1
Ge Ge4 1 0.54974300 0.54974300 0.00000000 1
Ge Ge5 1 0.19640100 0.69640100 0.50000000 1
Ge Ge6 1 0.80359900 0.30359900 0.50000000 1
Pd Pd7 1 0.90302300 0.40302300 0.50000000 1
Pd Pd8 1 0.74982400 0.74982400 0.00000000 1
Pd Pd9 1 0.25017600 0.25017600 0.00000000 1
Pd Pd10 1 0.09697700 0.59697700 0.50000000 1
|
# generated using pymatgen
data_La3(GePd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23864600
_cell_length_b 4.43272200
_cell_length_c 25.40127800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3(GePd)4
_chemical_formula_sum 'La6 Ge8 Pd8'
_cell_volume 477.25799210
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.14827800 1.0
La La1 1 0.50000000 0.00000000 0.35172200 1.0
La La2 1 0.00000000 0.00000000 0.00000000 1.0
La La3 1 0.50000000 0.00000000 0.64827800 1.0
La La4 1 0.00000000 0.50000000 0.85172200 1.0
La La5 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.04974300 1.0
Ge Ge7 1 0.00000000 0.00000000 0.45025700 1.0
Ge Ge8 1 0.00000000 0.50000000 0.30359900 1.0
Ge Ge9 1 0.50000000 0.00000000 0.19640100 1.0
Ge Ge10 1 0.00000000 0.00000000 0.54974300 1.0
Ge Ge11 1 0.50000000 0.50000000 0.95025700 1.0
Ge Ge12 1 0.50000000 0.00000000 0.80359900 1.0
Ge Ge13 1 0.00000000 0.50000000 0.69640100 1.0
Pd Pd14 1 0.50000000 0.00000000 0.09697700 1.0
Pd Pd15 1 0.00000000 0.00000000 0.25017600 1.0
Pd Pd16 1 0.50000000 0.50000000 0.24982400 1.0
Pd Pd17 1 0.00000000 0.50000000 0.40302300 1.0
Pd Pd18 1 0.00000000 0.50000000 0.59697700 1.0
Pd Pd19 1 0.50000000 0.50000000 0.75017600 1.0
Pd Pd20 1 0.00000000 0.00000000 0.74982400 1.0
Pd Pd21 1 0.50000000 0.00000000 0.90302300 1.0
|
[
[
0.540043726482019,
2.830855413386552,
3.285272797487118
],
[
3.51886350292592,
1.535875238257576,
8.340859515100354
],
[
0,
0,
0
],
[
2.231355837016409,
2.4005796086267974,
0.5085050381008257
],
[
1.827551392391531,
1.96615104301733,
11.117627274486647
],
[
1.1704772562608903,
3.5091003849305697,
7.120418027656868
],
[
2.88842997314705,
0.8576302667135587,
4.505714284930607
],
[
2.4848771807703947,
0.42347243840449256,
2.050763058989508
],
[
1.0154411750243608,
1.0924512075057213,
6.177279911299482
],
[
3.043466054383579,
3.274279444138407,
5.448852401287989
],
[
1.5740300486375445,
3.943258213239636,
9.575369253597964
]
] |
[
[
4.182513068768201,
0,
-0.6875349746764732
],
[
-0.12360583936026188,
4.366730651644128,
-0.7519370627360517
],
[
0,
0,
13.065604349999997
]
] |
[
57,
57,
57,
32,
32,
32,
32,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.911322
| 0
| 0
| 71
| 71
|
[
"Ge",
"La",
"Pd"
] |
mp-8858
|
mp-8858
|
RbCuF3
|
# generated using pymatgen
data_RbCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88909177
_cell_length_b 5.88909177
_cell_length_c 5.88909177
_cell_angle_alpha 117.47574314
_cell_angle_beta 117.47574314
_cell_angle_gamma 94.43073769
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuF3
_chemical_formula_sum 'Rb2 Cu2 F6'
_cell_volume 149.44767227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Rb Rb1 1 0.75000000 0.75000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.78048600 0.28048600 0.06097200 1
F F5 1 0.28048600 0.21951400 0.50000000 1
F F6 1 0.71951400 0.78048600 0.50000000 1
F F7 1 0.21951400 0.71951400 0.93902800 1
F F8 1 0.25000000 0.75000000 0.50000000 1
F F9 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_RbCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11233800
_cell_length_b 6.11233800
_cell_length_c 8.00026599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuF3
_chemical_formula_sum 'Rb4 Cu4 F12'
_cell_volume 298.89534382
_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 0.00000000 0.00000000 0.75000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.25000000 1.0
Rb Rb2 1 0.50000000 0.50000000 0.25000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1.0
F F8 1 0.28048600 0.78048600 0.50000000 1.0
F F9 1 0.28048600 0.21951400 0.00000000 1.0
F F10 1 0.21951400 0.28048600 0.50000000 1.0
F F11 1 0.21951400 0.71951400 0.00000000 1.0
F F12 1 0.50000000 0.00000000 0.25000000 1.0
F F13 1 0.00000000 0.50000000 0.25000000 1.0
F F14 1 0.78048600 0.28048600 0.00000000 1.0
F F15 1 0.78048600 0.71951400 0.50000000 1.0
F F16 1 0.71951400 0.78048600 0.00000000 1.0
F F17 1 0.71951400 0.21951400 0.50000000 1.0
F F18 1 0.00000000 0.50000000 0.75000000 1.0
F F19 1 0.50000000 0.00000000 0.75000000 1.0
|
[
[
-0.8247722487850381,
1.2142494928412049,
1.3585341013481897
],
[
-2.4743167463551137,
3.642748478523615,
4.07560230404457
],
[
0.9628749869971236,
2.4284989856824097,
-1.5860117835416527
],
[
2.6124194845671993,
3.6433263917204287e-16,
1.5860117837619674
],
[
4.182073865829142,
1.0661790526861772,
1.586011783858692
],
[
0.23867876531792825,
3.4946780383685865,
2.9104728237521735
],
[
1.6870712086763187,
1.3623199329962334,
-0.19340462083547844
],
[
-2.2563238918348936,
3.7908189186786427,
1.1310564190580021
],
[
1.787647235782162,
1.214249492841205,
2.9445458851101574
],
[
0.13810273821208552,
3.6427484785236146,
-0.22747768219346287
]
] |
[
[
5.2248389691343995,
0,
-2.7170682024760655
],
[
-3.2990889951401523,
4.8569979713648195,
-0.4549553646072408
],
[
0,
0,
5.88909177
]
] |
[
37,
37,
29,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.338637
| 0
| 0
| 140
| 140
|
[
"Cu",
"F",
"Rb"
] |
mp-758748
|
mp-758748
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71390200
_cell_length_b 4.71760400
_cell_length_c 9.52587200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 211.83941773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.78285000 0.02886300 0.00000000 1
Co Co1 1 0.75348500 0.98910600 0.33868300 1
Co Co2 1 0.75348500 0.98910600 0.66131700 1
Co Co3 1 0.24651500 0.48910600 0.16131700 1
Co Co4 1 0.24651500 0.48910600 0.83868300 1
Co Co5 1 0.21715000 0.52886300 0.50000000 1
O O6 1 0.94804000 0.79614800 0.50000000 1
O O7 1 0.05196000 0.29614800 0.00000000 1
F F8 1 0.94701300 0.80259500 0.16484800 1
F F9 1 0.94701300 0.80259500 0.83515200 1
F F10 1 0.05298700 0.30259500 0.33515200 1
F F11 1 0.05298700 0.30259500 0.66484800 1
F F12 1 0.44062100 0.69021100 0.66719600 1
F F13 1 0.46676000 0.71116400 0.00000000 1
F F14 1 0.44062100 0.69021100 0.33280400 1
F F15 1 0.55937900 0.19021100 0.16719600 1
F F16 1 0.55937900 0.19021100 0.83280400 1
F F17 1 0.53324000 0.21116400 0.50000000 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71390200
_cell_length_b 4.71760400
_cell_length_c 9.52587200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 211.83941773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.78285000 0.02886300 0.00000000 1.0
Co Co1 1 0.75348500 0.98910600 0.33868300 1.0
Co Co2 1 0.75348500 0.98910600 0.66131700 1.0
Co Co3 1 0.24651500 0.48910600 0.16131700 1.0
Co Co4 1 0.24651500 0.48910600 0.83868300 1.0
Co Co5 1 0.21715000 0.52886300 0.50000000 1.0
O O6 1 0.94804000 0.79614800 0.50000000 1.0
O O7 1 0.05196000 0.29614800 0.00000000 1.0
F F8 1 0.94701300 0.80259500 0.16484800 1.0
F F9 1 0.94701300 0.80259500 0.83515200 1.0
F F10 1 0.05298700 0.30259500 0.33515200 1.0
F F11 1 0.05298700 0.30259500 0.66484800 1.0
F F12 1 0.44062100 0.69021100 0.66719600 1.0
F F13 1 0.46676000 0.71116400 0.00000000 1.0
F F14 1 0.44062100 0.69021100 0.33280400 1.0
F F15 1 0.55937900 0.19021100 0.16719600 1.0
F F16 1 0.55937900 0.19021100 0.83280400 1.0
F F17 1 0.53324000 0.21116400 0.50000000 1.0
|
[
[
3.6902781807000005,
0.136164204252,
2.343020209426616e-16
],
[
3.5518544484699994,
4.666210422024,
3.2262509065760003
],
[
3.5518544484699994,
4.666210422024,
6.299621093424001
],
[
1.16204755153,
2.307408422024,
1.536685093424
],
[
1.16204755153,
2.307408422024,
7.989186906575999
],
[
1.0236238192999998,
2.4949662042519996,
4.762936
],
[
4.46896765208,
3.7559109893919995,
4.762936000000001
],
[
0.2449343479199999,
1.3971089893920001,
1.0054615585501893e-16
],
[
4.464126474726,
3.7863253823799994,
1.5703209474560005
],
[
4.464126474726,
3.7863253823799994,
7.955551052544
],
[
0.2497755252739999,
1.42752338238,
3.1926150525440002
],
[
0.2497755252739999,
1.42752338238,
6.333256947455999
],
[
2.077044213142,
3.256142174444,
6.355623694912
],
[
2.20026089752,
3.3549901310559997,
3.40161019530282e-16
],
[
2.077044213142,
3.256142174444,
3.170248305088
],
[
2.6368577868579997,
0.8973401744439999,
1.5926876949120004
],
[
2.6368577868579997,
0.8973401744439999,
7.933184305088
],
[
2.5136411024800003,
0.9961881310559999,
4.762936
]
] |
[
[
4.713902,
0,
2.886432497897153e-16
],
[
-2.888699319122375e-16,
4.717604,
2.888699319122375e-16
],
[
0,
0,
9.525872
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.084084
| 1.1399
| 0.055738
| 31
| 31
|
[
"Co",
"F",
"O"
] |
mp-227
|
mp-227
|
SmCu5
|
# generated using pymatgen
data_SmCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07985210
_cell_length_b 5.07985210
_cell_length_c 4.09271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000136
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCu5
_chemical_formula_sum 'Sm1 Cu5'
_cell_volume 91.46281926
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.33333300 0.66666700 0.00000000 1
Cu Cu2 1 0.66666700 0.33333300 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SmCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07985210
_cell_length_b 5.07985210
_cell_length_c 4.09271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCu5
_chemical_formula_sum 'Sm1 Cu5'
_cell_volume 91.46282035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu2 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
4.0927180000000005,
2.9328539371858864,
6.961562354209542e-8
],
[
4.0927180000000005,
1.4664269685929436,
2.5399260848078113
],
[
2.0463590000000007,
2.1996404528894145,
1.2699630772117172
],
[
2.0463590000000003,
2.1996404528894145,
3.8098891272117172
],
[
2.046359,
6.865168688650803e-17,
2.53992605
]
] |
[
[
4.092718,
0,
2.5060669992563783e-16
],
[
1.6842949173651822e-15,
4.399280905778829,
-2.539925945576565
],
[
0,
0,
5.0798521
]
] |
[
62,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.174634
| 0
| 0
| 191
| 191
|
[
"Sm",
"Cu"
] |
mp-8137
|
mp-8137
|
NpSO
|
# generated using pymatgen
data_NpSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79542600
_cell_length_b 3.79542600
_cell_length_c 6.69705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSO
_chemical_formula_sum 'Np2 S2 O2'
_cell_volume 96.47275099
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.50000000 0.00000000 0.80348900 1
Np Np1 1 0.00000000 0.50000000 0.19651100 1
S S2 1 0.00000000 0.50000000 0.63154500 1
S S3 1 0.50000000 0.00000000 0.36845500 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NpSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79542600
_cell_length_b 3.79542600
_cell_length_c 6.69705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSO
_chemical_formula_sum 'Np2 S2 O2'
_cell_volume 96.47275099
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.50000000 0.00000000 0.80348900 1.0
Np Np1 1 0.00000000 0.50000000 0.19651100 1.0
S S2 1 0.00000000 0.50000000 0.63154500 1.0
S S3 1 0.50000000 0.00000000 0.36845500 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.897713,
0,
5.381006810939001
],
[
-1.1620140755751606e-16,
1.897713,
1.3160441890610002
],
[
-1.1620140755751606e-16,
1.897713,
4.229489073795
],
[
1.897713,
0,
2.467561926205
],
[
0,
0,
0
],
[
1.8977129999999998,
1.897713,
2.324028151150321e-16
]
] |
[
[
3.795426,
0,
2.324028151150321e-16
],
[
-2.324028151150321e-16,
3.795426,
2.324028151150321e-16
],
[
0,
0,
6.697051
]
] |
[
93,
93,
16,
16,
8,
8
] |
[
1,
1,
1
] | -2.652552
| 0
| 0
| 129
| 129
|
[
"Np",
"S",
"O"
] |
mp-1216607
|
mp-1216607
|
TmGePd
|
# generated using pymatgen
data_TmGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62284935
_cell_length_b 5.62284935
_cell_length_c 6.92053709
_cell_angle_alpha 52.13753861
_cell_angle_beta 52.13753861
_cell_angle_gamma 45.62752981
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGePd
_chemical_formula_sum 'Tm2 Ge2 Pd2'
_cell_volume 116.68822101
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.54304900 0.54304900 0.21737500 1
Tm Tm1 1 0.45695100 0.45695100 0.78262500 1
Ge Ge2 1 0.84036700 0.84036700 0.21141800 1
Ge Ge3 1 0.15963300 0.15963300 0.78858200 1
Pd Pd4 1 0.17751100 0.17751100 0.37118400 1
Pd Pd5 1 0.82248900 0.82248900 0.62881600 1
|
# generated using pymatgen
data_TmGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36594800
_cell_length_b 4.36037400
_cell_length_c 6.92053709
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.74819381
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGePd
_chemical_formula_sum 'Tm4 Ge4 Pd4'
_cell_volume 233.37644197
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.54304900 0.00000000 0.78262500 1.0
Tm Tm1 1 0.45695100 0.00000000 0.21737500 1.0
Tm Tm2 1 0.04304900 0.50000000 0.78262500 1.0
Tm Tm3 1 0.95695100 0.50000000 0.21737500 1.0
Ge Ge4 1 0.84036700 0.00000000 0.78858200 1.0
Ge Ge5 1 0.15963300 0.00000000 0.21141800 1.0
Ge Ge6 1 0.34036700 0.50000000 0.78858200 1.0
Ge Ge7 1 0.65963300 0.50000000 0.21141800 1.0
Pd Pd8 1 0.67751100 0.50000000 0.62881600 1.0
Pd Pd9 1 0.32248900 0.50000000 0.37118400 1.0
Pd Pd10 1 0.17751100 0.00000000 0.62881600 1.0
Pd Pd11 1 0.82248900 0.00000000 0.37118400 1.0
|
[
[
3.429098402276608,
3.5879108651656813,
3.0969835613561427
],
[
2.37998615571419,
1.5632331180046501,
5.596913279851224
],
[
3.5717222272215685,
0.5555405762969546,
2.7571252290245556
],
[
2.2373623307692303,
4.595603406873378,
5.9367716121828105
],
[
1.2033694198556901,
1.410352315728138,
2.7665821527135783
],
[
4.605715138135108,
3.7407916674421946,
5.927314688493787
]
] |
[
[
4.020679430583201,
0,
1.687305046585751
],
[
1.7884051274075958,
5.15114398317033,
1.3725004836814274
],
[
0,
0,
5.634091310940186
]
] |
[
69,
69,
32,
32,
46,
46
] |
[
1,
1,
1
] | -0.905637
| 0
| 0.073526
| 12
| 12
|
[
"Ge",
"Pd",
"Tm"
] |
mp-1216560
|
mp-1216560
|
Tl4Sn
|
# generated using pymatgen
data_Tl4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.17086496
_cell_length_b 15.17086496
_cell_length_c 15.17086520
_cell_angle_alpha 12.99082167
_cell_angle_beta 12.99082167
_cell_angle_gamma 12.99081902
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4Sn
_chemical_formula_sum 'Tl4 Sn1'
_cell_volume 153.45859223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60312600 0.60312600 0.60312600 1
Tl Tl1 1 0.20065700 0.20065700 0.20065700 1
Tl Tl2 1 0.79934300 0.79934300 0.79934300 1
Tl Tl3 1 0.39687400 0.39687400 0.39687400 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tl4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43236636
_cell_length_b 3.43236636
_cell_length_c 45.12264283
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4Sn
_chemical_formula_sum 'Tl12 Sn3'
_cell_volume 460.37574450
_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
Tl Tl0 1 0.66666667 0.33333333 0.93645933 1.0
Tl Tl1 1 0.33333333 0.66666667 0.86732367 1.0
Tl Tl2 1 0.00000000 0.00000000 0.79934300 1.0
Tl Tl3 1 0.66666667 0.33333333 0.73020733 1.0
Tl Tl4 1 0.33333333 0.66666667 0.26979267 1.0
Tl Tl5 1 0.00000000 0.00000000 0.20065700 1.0
Tl Tl6 1 0.66666667 0.33333333 0.13267633 1.0
Tl Tl7 1 0.33333333 0.66666667 0.06354067 1.0
Tl Tl8 1 0.00000000 0.00000000 0.60312600 1.0
Tl Tl9 1 0.66666667 0.33333333 0.53399033 1.0
Tl Tl10 1 0.33333333 0.66666667 0.46600967 1.0
Tl Tl11 1 0.00000000 0.00000000 0.39687400 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.66666667 0.33333333 0.33333333 1.0
Sn Sn14 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.071960750756706,
1.7889244052893991,
3.3602666388809035
],
[
1.0220259586961733,
0.5951661914627373,
6.194267318438148
],
[
4.071372022416737,
2.3709211688722482,
9.753161937375245
],
[
2.0214372303562054,
1.1771629550455873,
12.587162616932481
],
[
0,
0,
0
]
] |
[
[
3.410334059106181,
0,
0.3882820279066943
],
[
1.6830639220067296,
2.966087360334986,
0.3882820279066943
],
[
0,
0,
15.1708652
]
] |
[
81,
81,
81,
81,
50
] |
[
1,
1,
1
] | 0.022078
| 0
| 0.022078
| 166
| 166
|
[
"Sn",
"Tl"
] |
mp-556646
|
mp-556646
|
RbFeF4
|
# generated using pymatgen
data_RbFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95223100
_cell_length_b 3.95223100
_cell_length_c 6.55527300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbFeF4
_chemical_formula_sum 'Rb1 Fe1 F4'
_cell_volume 102.39421564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.50000000 0.50000000 0.79269000 1
F F3 1 0.50000000 0.50000000 0.20731000 1
F F4 1 0.50000000 0.00000000 0.50000000 1
F F5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_RbFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95223100
_cell_length_b 3.95223100
_cell_length_c 6.55527300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbFeF4
_chemical_formula_sum 'Rb1 Fe1 F4'
_cell_volume 102.39421564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.50000000 0.50000000 0.79269000 1.0
F F3 1 0.50000000 0.50000000 0.20731000 1.0
F F4 1 0.50000000 0.00000000 0.50000000 1.0
F F5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9761154999999997,
1.9761155,
3.2776365000000003
],
[
1.9761154999999997,
1.9761155,
5.19629935437
],
[
1.9761154999999997,
1.9761155,
1.3589736456300001
],
[
1.9761155,
0,
3.2776365
],
[
-1.2100217609102357e-16,
1.9761155,
3.2776365
]
] |
[
[
3.952231,
0,
2.4200435218204714e-16
],
[
-2.4200435218204714e-16,
3.952231,
2.4200435218204714e-16
],
[
0,
0,
6.555273
]
] |
[
37,
26,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.810305
| 2.7234
| 0.016083
| 123
| 123
|
[
"Rb",
"Fe",
"F"
] |
mp-1222952
|
mp-1222952
|
LaCe(SiPd)4
|
# generated using pymatgen
data_LaCe(SiPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24298300
_cell_length_b 4.24298300
_cell_length_c 9.95616300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCe(SiPd)4
_chemical_formula_sum 'La1 Ce1 Si4 Pd4'
_cell_volume 179.23985405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.50000000 0.50000000 0.11762400 1
Si Si3 1 0.00000000 0.00000000 0.61983600 1
Si Si4 1 0.00000000 0.00000000 0.38016400 1
Si Si5 1 0.50000000 0.50000000 0.88237600 1
Pd Pd6 1 0.00000000 0.50000000 0.24786100 1
Pd Pd7 1 0.50000000 0.00000000 0.75213900 1
Pd Pd8 1 0.50000000 0.00000000 0.24786100 1
Pd Pd9 1 0.00000000 0.50000000 0.75213900 1
|
# generated using pymatgen
data_LaCe(SiPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24298300
_cell_length_b 4.24298300
_cell_length_c 9.95616300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCe(SiPd)4
_chemical_formula_sum 'La1 Ce1 Si4 Pd4'
_cell_volume 179.23985405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
Si Si2 1 0.50000000 0.50000000 0.11762400 1.0
Si Si3 1 0.00000000 0.00000000 0.61983600 1.0
Si Si4 1 0.00000000 0.00000000 0.38016400 1.0
Si Si5 1 0.50000000 0.50000000 0.88237600 1.0
Pd Pd6 1 0.00000000 0.50000000 0.24786100 1.0
Pd Pd7 1 0.50000000 0.00000000 0.75213900 1.0
Pd Pd8 1 0.50000000 0.00000000 0.24786100 1.0
Pd Pd9 1 0.00000000 0.50000000 0.75213900 1.0
|
[
[
2.1214915,
2.1214915,
4.9780815
],
[
0,
0,
0
],
[
2.1214915,
2.1214915,
1.1710837167120003
],
[
0,
0,
6.171188249268001
],
[
0,
0,
3.784974750732
],
[
2.1214915,
2.1214915,
8.785079283288
],
[
-1.2990388874466584e-16,
2.1214915,
2.467744517343
],
[
2.1214915,
0,
7.488418482657
],
[
2.1214915,
0,
2.467744517343
],
[
-1.2990388874466584e-16,
2.1214915,
7.488418482657
]
] |
[
[
4.242983,
0,
2.5980777748933167e-16
],
[
-2.5980777748933167e-16,
4.242983,
2.5980777748933167e-16
],
[
0,
0,
9.956163
]
] |
[
57,
58,
14,
14,
14,
14,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.89247
| 0
| 0.004169
| 123
| 123
|
[
"Ce",
"La",
"Pd",
"Si"
] |
mp-865279
|
mp-865279
|
Tm2AgOs
|
# generated using pymatgen
data_Tm2AgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88778653
_cell_length_b 4.88778653
_cell_length_c 4.88778653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2AgOs
_chemical_formula_sum 'Tm2 Ag1 Os1'
_cell_volume 82.56988745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2AgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91237400
_cell_length_b 6.91237400
_cell_length_c 6.91237400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2AgOs
_chemical_formula_sum 'Tm8 Ag4 Os4'
_cell_volume 330.27954992
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 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
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.23294730325539,
2.993145742537196,
7.3316797949999994
],
[
1.4109824344184634,
0.9977152475123985,
2.443893264999999
],
[
2.821964868836926,
1.9954304950247979,
4.88778653
],
[
0,
0,
0
]
] |
[
[
4.23294730325539,
0,
2.4438932650000003
],
[
1.4109824344184634,
3.990860990049594,
2.4438932650000003
],
[
0,
0,
4.88778653
]
] |
[
69,
69,
47,
76
] |
[
1,
1,
1
] | -0.342489
| 0
| 0.005635
| 225
| 225
|
[
"Ag",
"Os",
"Tm"
] |
mp-1207104
|
mp-1207104
|
Cs2KHoCl6
|
# generated using pymatgen
data_Cs2KHoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99796035
_cell_length_b 7.99796035
_cell_length_c 7.99796035
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KHoCl6
_chemical_formula_sum 'Cs2 K1 Ho1 Cl6'
_cell_volume 361.76183066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.73262400 0.26737600 0.26737600 1
Cl Cl5 1 0.26737600 0.73262400 0.73262400 1
Cl Cl6 1 0.26737600 0.73262400 0.26737600 1
Cl Cl7 1 0.73262400 0.26737600 0.73262400 1
Cl Cl8 1 0.26737600 0.26737600 0.73262400 1
Cl Cl9 1 0.73262400 0.73262400 0.26737600 1
|
# generated using pymatgen
data_Cs2KHoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31082400
_cell_length_b 11.31082400
_cell_length_c 11.31082400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KHoCl6
_chemical_formula_sum 'Cs8 K4 Ho4 Cl24'
_cell_volume 1447.04732198
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
K K8 1 0.00000000 0.00000000 0.00000000 1.0
K K9 1 0.00000000 0.50000000 0.50000000 1.0
K K10 1 0.50000000 0.00000000 0.50000000 1.0
K K11 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho12 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho13 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho14 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.26737600 0.00000000 1.0
Cl Cl17 1 0.00000000 0.73262400 0.00000000 1.0
Cl Cl18 1 0.00000000 0.50000000 0.76737600 1.0
Cl Cl19 1 0.00000000 0.50000000 0.23262400 1.0
Cl Cl20 1 0.76737600 0.50000000 0.00000000 1.0
Cl Cl21 1 0.73262400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.76737600 0.50000000 1.0
Cl Cl23 1 0.00000000 0.23262400 0.50000000 1.0
Cl Cl24 1 0.00000000 0.00000000 0.26737600 1.0
Cl Cl25 1 0.00000000 0.00000000 0.73262400 1.0
Cl Cl26 1 0.76737600 0.00000000 0.50000000 1.0
Cl Cl27 1 0.73262400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.26737600 0.50000000 1.0
Cl Cl29 1 0.50000000 0.73262400 0.50000000 1.0
Cl Cl30 1 0.50000000 0.50000000 0.26737600 1.0
Cl Cl31 1 0.50000000 0.50000000 0.73262400 1.0
Cl Cl32 1 0.26737600 0.50000000 0.50000000 1.0
Cl Cl33 1 0.23262400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.76737600 0.00000000 1.0
Cl Cl35 1 0.50000000 0.23262400 0.00000000 1.0
Cl Cl36 1 0.50000000 0.00000000 0.76737600 1.0
Cl Cl37 1 0.50000000 0.00000000 0.23262400 1.0
Cl Cl38 1 0.26737600 0.00000000 0.00000000 1.0
Cl Cl39 1 0.23262400 0.50000000 0.00000000 1.0
|
[
[
6.926436841560679,
4.89773046012789,
11.996940525000001
],
[
2.3088122805202267,
1.6325768200426318,
3.9989801750000002
],
[
0,
0,
0
],
[
4.6176245610404525,
3.2651536400852605,
7.99796035
],
[
3.5434542651529783,
4.784259840827647,
6.137442821541599
],
[
5.6917948569279275,
1.746047439342875,
9.8584778784584
],
[
3.5434542651529783,
4.784259840827647,
9.8584778784584
],
[
5.691794856927927,
1.7460474393428744,
6.137442821541599
],
[
2.4692839692655046,
1.7460474393428735,
7.99796035
],
[
6.765965152815403,
4.784259840827648,
7.997960350000001
]
] |
[
[
6.92643684156068,
0,
3.9989801750000007
],
[
2.308812280520225,
6.530307280170518,
3.9989801750000002
],
[
0,
0,
7.997960349999999
]
] |
[
55,
55,
19,
67,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.522151
| 5.2609
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Ho",
"K"
] |
mp-1232131
|
mp-1232131
|
Dy2MgS4
|
# generated using pymatgen
data_Dy2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91264792
_cell_length_b 7.91264792
_cell_length_c 7.91264792
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgS4
_chemical_formula_sum 'Dy4 Mg2 S8'
_cell_volume 350.30838071
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.62500000 0.12500000 1
Dy Dy1 1 0.12500000 0.12500000 0.62500000 1
Dy Dy2 1 0.62500000 0.12500000 0.12500000 1
Dy Dy3 1 0.12500000 0.12500000 0.12500000 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Mg Mg5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.87971100 0.87971100 0.87971100 1
S S7 1 0.36086600 0.87971100 0.87971100 1
S S8 1 0.87971100 0.36086600 0.87971100 1
S S9 1 0.87971100 0.87971100 0.36086600 1
S S10 1 0.37028900 0.37028900 0.88913400 1
S S11 1 0.37028900 0.88913400 0.37028900 1
S S12 1 0.88913400 0.37028900 0.37028900 1
S S13 1 0.37028900 0.37028900 0.37028900 1
|
# generated using pymatgen
data_Dy2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19017400
_cell_length_b 11.19017400
_cell_length_c 11.19017400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2MgS4
_chemical_formula_sum 'Dy16 Mg8 S32'
_cell_volume 1401.23352385
_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
Dy Dy0 1 0.37500000 0.37500000 0.62500000 1.0
Dy Dy1 1 0.12500000 0.37500000 0.87500000 1.0
Dy Dy2 1 0.37500000 0.12500000 0.87500000 1.0
Dy Dy3 1 0.12500000 0.12500000 0.62500000 1.0
Dy Dy4 1 0.37500000 0.87500000 0.12500000 1.0
Dy Dy5 1 0.12500000 0.87500000 0.37500000 1.0
Dy Dy6 1 0.37500000 0.62500000 0.37500000 1.0
Dy Dy7 1 0.12500000 0.62500000 0.12500000 1.0
Dy Dy8 1 0.87500000 0.37500000 0.12500000 1.0
Dy Dy9 1 0.62500000 0.37500000 0.37500000 1.0
Dy Dy10 1 0.87500000 0.12500000 0.37500000 1.0
Dy Dy11 1 0.62500000 0.12500000 0.12500000 1.0
Dy Dy12 1 0.87500000 0.87500000 0.62500000 1.0
Dy Dy13 1 0.62500000 0.87500000 0.87500000 1.0
Dy Dy14 1 0.87500000 0.62500000 0.87500000 1.0
Dy Dy15 1 0.62500000 0.62500000 0.62500000 1.0
Mg Mg16 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg17 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg19 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg20 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg21 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg22 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg23 1 0.75000000 0.75000000 0.25000000 1.0
S S24 1 0.37971100 0.37971100 0.37971100 1.0
S S25 1 0.12028900 0.37971100 0.12028900 1.0
S S26 1 0.12028900 0.12028900 0.37971100 1.0
S S27 1 0.37971100 0.12028900 0.12028900 1.0
S S28 1 0.37028900 0.62971100 0.12971100 1.0
S S29 1 0.12971100 0.12971100 0.87028900 1.0
S S30 1 0.12971100 0.87028900 0.12971100 1.0
S S31 1 0.37028900 0.37028900 0.87028900 1.0
S S32 1 0.37971100 0.87971100 0.87971100 1.0
S S33 1 0.12028900 0.87971100 0.62028900 1.0
S S34 1 0.12028900 0.62028900 0.87971100 1.0
S S35 1 0.37971100 0.62028900 0.62028900 1.0
S S36 1 0.37028900 0.12971100 0.62971100 1.0
S S37 1 0.12971100 0.62971100 0.37028900 1.0
S S38 1 0.12971100 0.37028900 0.62971100 1.0
S S39 1 0.37028900 0.87028900 0.37028900 1.0
S S40 1 0.87971100 0.37971100 0.87971100 1.0
S S41 1 0.62028900 0.37971100 0.62028900 1.0
S S42 1 0.62028900 0.12028900 0.87971100 1.0
S S43 1 0.87971100 0.12028900 0.62028900 1.0
S S44 1 0.87028900 0.62971100 0.62971100 1.0
S S45 1 0.62971100 0.12971100 0.37028900 1.0
S S46 1 0.62971100 0.87028900 0.62971100 1.0
S S47 1 0.87028900 0.37028900 0.37028900 1.0
S S48 1 0.87971100 0.87971100 0.37971100 1.0
S S49 1 0.62028900 0.87971100 0.12028900 1.0
S S50 1 0.62028900 0.62028900 0.37971100 1.0
S S51 1 0.87971100 0.62028900 0.12028900 1.0
S S52 1 0.87028900 0.12971100 0.12971100 1.0
S S53 1 0.62971100 0.62971100 0.87028900 1.0
S S54 1 0.62971100 0.37028900 0.12971100 1.0
S S55 1 0.87028900 0.87028900 0.87028900 1.0
|
[
[
7.994646461575781,
5.6530687261692725,
13.847133860000001
],
[
6.852554109922099,
2.422743739786831,
11.86897188
],
[
7.994646461575781,
5.6530687261692725,
9.8908099
],
[
4.568369406614731,
5.6530687261692725,
11.86897188
],
[
4.568369406614732,
3.2303249863824415,
7.9126479199999995
],
[
2.2841847033073654,
1.61516249319122,
3.9563239599999998
],
[
4.654455759712981,
0.7771451245739156,
3.9563239600000015
],
[
1.0990423225504489,
0.7771451245739156,
6.009042865026199
],
[
1.0990423225504486,
0.7771451245739148,
1.9036050549737988
],
[
2.2841801349379582,
4.129221059693111,
3.9563239600000006
],
[
4.568373974984139,
0.716266419880551,
7.91264792
],
[
5.7535117873716475,
4.068342354999748,
9.9653668250262
],
[
5.753511787371648,
4.068342354999746,
5.859929014973801
],
[
2.198098350209116,
4.068342354999747,
7.9126479199999995
]
] |
[
[
6.852554109922099,
0,
3.956323960000001
],
[
2.2841847033073646,
6.460649972764883,
3.9563239600000006
],
[
0,
0,
7.9126479199999995
]
] |
[
66,
66,
66,
66,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.169226
| 1.771
| 0.003003
| 227
| 227
|
[
"Dy",
"Mg",
"S"
] |
mp-22898
|
mp-22898
|
KI
|
# generated using pymatgen
data_KI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08080547
_cell_length_b 5.08080547
_cell_length_c 5.08080547
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KI
_chemical_formula_sum 'K1 I1'
_cell_volume 92.74333384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
I I1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_KI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18534400
_cell_length_b 7.18534400
_cell_length_c 7.18534400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KI
_chemical_formula_sum 'K4 I4'
_cell_volume 370.97333591
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.00000000 0.50000000 0.50000000 1.0
K K2 1 0.50000000 0.00000000 0.50000000 1.0
K K3 1 0.50000000 0.50000000 0.00000000 1.0
I I4 1 0.00000000 0.50000000 0.00000000 1.0
I I5 1 0.00000000 0.00000000 0.50000000 1.0
I I6 1 0.50000000 0.50000000 0.50000000 1.0
I I7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.9334044058046223,
2.074230147306943,
5.08080547
]
] |
[
[
4.400106608706933,
0,
2.540402735
],
[
1.4667022029023111,
4.148460294613886,
2.540402735
],
[
0,
0,
5.080805469999999
]
] |
[
19,
53
] |
[
1,
1,
1
] | -1.680462
| 4.0433
| 0
| 225
| 225
|
[
"K",
"I"
] |
mp-851
|
mp-851
|
ErPd
|
# generated using pymatgen
data_ErPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48101200
_cell_length_b 3.48101200
_cell_length_c 3.48101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPd
_chemical_formula_sum 'Er1 Pd1'
_cell_volume 42.18096987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ErPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48101200
_cell_length_b 3.48101200
_cell_length_c 3.48101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErPd
_chemical_formula_sum 'Er1 Pd1'
_cell_volume 42.18096987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.740506,
1.740506,
1.7405060000000003
]
] |
[
[
3.481012,
0,
2.1315051017967634e-16
],
[
-2.1315051017967634e-16,
3.481012,
2.1315051017967634e-16
],
[
0,
0,
3.481012
]
] |
[
68,
46
] |
[
1,
1,
1
] | -0.931144
| 0
| 0
| 221
| 221
|
[
"Er",
"Pd"
] |
mp-1299496
|
mp-1299496
|
Mg2CoWO6
|
# generated using pymatgen
data_Mg2CoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18106195
_cell_length_b 5.32837743
_cell_length_c 7.78690572
_cell_angle_alpha 89.98886117
_cell_angle_beta 90.27091629
_cell_angle_gamma 90.03301255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CoWO6
_chemical_formula_sum 'Mg4 Co2 W2 O12'
_cell_volume 214.96796569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99433400 0.04808600 0.26938000 1
Mg Mg1 1 0.50617300 0.54847300 0.23053900 1
Mg Mg2 1 0.00567000 0.95191500 0.73062100 1
Mg Mg3 1 0.49382200 0.45152400 0.76946400 1
Co Co4 1 0.00000100 0.49999900 0.50000100 1
Co Co5 1 0.49999900 0.00000100 0.00000000 1
W W6 1 0.50000100 0.00000000 0.50000100 1
W W7 1 0.99999900 0.50000000 0.99999800 1
O O8 1 0.66702500 0.30039200 0.40846100 1
O O9 1 0.83328700 0.80016700 0.09170000 1
O O10 1 0.33298000 0.69960300 0.59154000 1
O O11 1 0.16671400 0.19983500 0.90829600 1
O O12 1 0.18322300 0.17756000 0.54942700 1
O O13 1 0.31690600 0.67779700 0.95060600 1
O O14 1 0.81678000 0.82244000 0.45057300 1
O O15 1 0.68308900 0.32220800 0.04939200 1
O O16 1 0.13153100 0.41294100 0.23042600 1
O O17 1 0.36859700 0.91300100 0.26934500 1
O O18 1 0.63140700 0.08700000 0.73065600 1
O O19 1 0.86846600 0.58705900 0.76957300 1
|
# generated using pymatgen
data_Mg2CoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18106195
_cell_length_b 5.32837743
_cell_length_c 9.33261899
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.45013516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CoWO6
_chemical_formula_sum 'Mg4 Co2 W2 O12'
_cell_volume 214.96800539
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77504550 0.04808600 0.76937950 1.0
Mg Mg1 1 0.22495450 0.54808600 0.73062050 1.0
Mg Mg2 1 0.22495450 0.95191400 0.23062050 1.0
Mg Mg3 1 0.77504550 0.45191400 0.26937950 1.0
Co Co4 1 0.00000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.50000000 1.0
W W6 1 0.50000000 0.00000000 0.00000000 1.0
W W7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.24143550 0.30039200 0.90846050 1.0
O O9 1 0.75856450 0.80039200 0.59153950 1.0
O O10 1 0.75856450 0.69960800 0.09153950 1.0
O O11 1 0.24143550 0.19960800 0.40846050 1.0
O O12 1 0.86620350 0.17756000 0.04942650 1.0
O O13 1 0.13379650 0.67756000 0.45057350 1.0
O O14 1 0.13379650 0.82244000 0.95057350 1.0
O O15 1 0.86620350 0.32244000 0.54942650 1.0
O O16 1 0.59889450 0.41294100 0.73042550 1.0
O O17 1 0.40110550 0.91294100 0.76957450 1.0
O O18 1 0.59889450 0.08705900 0.23042550 1.0
O O19 1 0.40110550 0.58705900 0.26957450 1.0
|
[
[
0.029502963411878625,
0.25622030986159994,
5.6890804401811295
],
[
2.560200873089556,
2.9224706153708215,
5.979054360118159
],
[
5.1545455759775,
5.07216146616281,
2.0722837590376075
],
[
2.623894283075198,
2.4058898471477987,
1.782294048951177
],
[
5.182531462141005,
2.6641828954475337,
3.8684292107455187
],
[
2.5905072001093856,
0.0000053283764476479636,
7.774656721999295
],
[
2.590496835036094,
0,
3.881196125125351
],
[
0.0015377951340446432,
2.6641882238239813,
-0.000502393635350915
],
[
1.7260655876294078,
1.6006016578618667,
4.597790047652186
],
[
0.8661934197013358,
4.263590996985127,
7.067933457871164
],
[
3.4579777523645685,
3.727748147903858,
3.163574182279811
],
[
4.317870665765367,
1.0647961074157306,
0.6934696013464527
],
[
4.2322691922402615,
0.9461065220443724,
3.488376181108415
],
[
3.5411903708087884,
3.611557571086446,
0.3671899015833101
],
[
0.9517845250879203,
4.382269925603591,
4.272995781553983
],
[
1.6429048098777914,
1.716845518443755,
7.3941974337275385
],
[
4.500807149159628,
2.2003050986681973,
5.970896717066135
],
[
3.2741000453341993,
4.864813025079038,
5.673127758061121
],
[
1.9099484940551783,
0.4635687509453727,
2.0882364411576164
],
[
0.6832776541927467,
3.1280713489797654,
1.7904828855143131
]
] |
[
[
5.181004032080252,
0,
-0.024497944933747347
],
[
0.0030652282600259783,
5.328376447647963,
-0.001035885897689404
],
[
0,
0,
7.78690572
]
] |
[
12,
12,
12,
12,
27,
27,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.352302
| 2.4333
| 0.055659
| 14
| 14
|
[
"Co",
"Mg",
"O",
"W"
] |
mp-985805
|
mp-985805
|
AlAg2
|
# generated using pymatgen
data_AlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10979643
_cell_length_b 5.10979643
_cell_length_c 4.56911300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.16051651
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAg2
_chemical_formula_sum 'Al2 Ag4'
_cell_volume 103.14899335
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17328500 0.17328500 0.75000000 1
Al Al1 1 0.82671500 0.82671500 0.25000000 1
Ag Ag2 1 0.52225800 0.84323300 0.75000000 1
Ag Ag3 1 0.84323300 0.52225800 0.75000000 1
Ag Ag4 1 0.15676700 0.47774200 0.25000000 1
Ag Ag5 1 0.47774200 0.15676700 0.25000000 1
|
# generated using pymatgen
data_AlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09739400
_cell_length_b 8.85757600
_cell_length_c 4.56911300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAg2
_chemical_formula_sum 'Al4 Ag8'
_cell_volume 206.29798678
_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 0.17328500 0.00000000 0.25000000 1.0
Al Al1 1 0.82671500 0.00000000 0.75000000 1.0
Al Al2 1 0.67328500 0.50000000 0.25000000 1.0
Al Al3 1 0.32671500 0.50000000 0.75000000 1.0
Ag Ag4 1 0.68274550 0.83951250 0.25000000 1.0
Ag Ag5 1 0.18274550 0.66048750 0.25000000 1.0
Ag Ag6 1 0.31725450 0.83951250 0.75000000 1.0
Ag Ag7 1 0.81725450 0.66048750 0.75000000 1.0
Ag Ag8 1 0.18274550 0.33951250 0.25000000 1.0
Ag Ag9 1 0.68274550 0.16048750 0.25000000 1.0
Ag Ag10 1 0.81725450 0.33951250 0.75000000 1.0
Ag Ag11 1 0.31725450 0.16048750 0.75000000 1.0
|
[
[
1.1422782500000013,
3.6524587037657166,
-2.101931847166557
],
[
3.4268347500000003,
0.7655798025704659,
-0.4405789905061074
],
[
1.1422782500000008,
2.1106825520940604,
0.4254526965078361
],
[
1.1422782500000002,
0.6926026425228042,
3.07109772439132
],
[
3.426834750000001,
3.7254358638133778,
-0.5038121320639836
],
[
3.4268347500000007,
2.3073559542421216,
2.1418328958195
]
] |
[
[
4.569113,
0,
2.79777480519628e-16
],
[
1.6914763936012679e-15,
4.418038506336182,
-2.5425108376726646
],
[
0,
0,
5.10979643
]
] |
[
13,
13,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.075477
| 0
| 0
| 63
| 63
|
[
"Al",
"Ag"
] |
mp-780671
|
mp-780671
|
SrTaNO2
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73254073
_cell_length_b 5.73254073
_cell_length_c 8.19214288
_cell_angle_alpha 89.84763255
_cell_angle_beta 89.84763255
_cell_angle_gamma 88.93542023
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr4 Ta4 N4 O8'
_cell_volume 269.16205208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.99564000 0.99446000 0.75009800 1
Sr Sr1 1 0.49717100 0.49167800 0.75008200 1
Sr Sr2 1 0.50832200 0.50282900 0.24991800 1
Sr Sr3 1 0.00554000 0.00436000 0.24990200 1
Ta Ta4 1 0.00926000 0.50824900 0.50794500 1
Ta Ta5 1 0.99381400 0.48967500 0.99075700 1
Ta Ta6 1 0.51032500 0.00618600 0.00924300 1
Ta Ta7 1 0.49175100 0.99074000 0.49205500 1
N N8 1 0.77188700 0.22811300 0.00000000 1
N N9 1 0.52115900 0.97625900 0.25008100 1
N N10 1 0.02374100 0.47884100 0.74991900 1
N N11 1 0.22749700 0.77250300 0.50000000 1
O O12 1 0.77574200 0.22425800 0.50000000 1
O O13 1 0.47629200 0.02831300 0.74960900 1
O O14 1 0.97168700 0.52370800 0.25039100 1
O O15 1 0.72315500 0.72620400 0.97582500 1
O O16 1 0.27529000 0.27494700 0.47596300 1
O O17 1 0.72505300 0.72471000 0.52403700 1
O O18 1 0.27379600 0.27684500 0.02417500 1
O O19 1 0.22288000 0.77712000 0.00000000 1
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18200200
_cell_length_b 8.03137200
_cell_length_c 8.19214288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21350608
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr8 Ta8 N8 O16'
_cell_volume 538.32410413
_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
Sr Sr0 1 0.00495000 0.99941000 0.75009800 1.0
Sr Sr1 1 0.50557550 0.99725350 0.75008200 1.0
Sr Sr2 1 0.49442450 0.99725350 0.24991800 1.0
Sr Sr3 1 0.99505000 0.99941000 0.24990200 1.0
Sr Sr4 1 0.50495000 0.49941000 0.75009800 1.0
Sr Sr5 1 0.00557550 0.49725350 0.75008200 1.0
Sr Sr6 1 0.99442450 0.49725350 0.24991800 1.0
Sr Sr7 1 0.49505000 0.49941000 0.24990200 1.0
Ta Ta8 1 0.74124550 0.24949450 0.50794500 1.0
Ta Ta9 1 0.25825550 0.74793050 0.99075700 1.0
Ta Ta10 1 0.74174450 0.74793050 0.00924300 1.0
Ta Ta11 1 0.25875450 0.24949450 0.49205500 1.0
Ta Ta12 1 0.24124550 0.74949450 0.50794500 1.0
Ta Ta13 1 0.75825550 0.24793050 0.99075700 1.0
Ta Ta14 1 0.24174450 0.24793050 0.00924300 1.0
Ta Ta15 1 0.75875450 0.74949450 0.49205500 1.0
N N16 1 0.50000000 0.72811300 0.00000000 1.0
N N17 1 0.25129100 0.22755000 0.25008100 1.0
N N18 1 0.74870900 0.22755000 0.74991900 1.0
N N19 1 0.50000000 0.27250300 0.50000000 1.0
N N20 1 0.00000000 0.22811300 0.00000000 1.0
N N21 1 0.75129100 0.72755000 0.25008100 1.0
N N22 1 0.24870900 0.72755000 0.74991900 1.0
N N23 1 0.00000000 0.77250300 0.50000000 1.0
O O24 1 0.50000000 0.72425800 0.50000000 1.0
O O25 1 0.74769750 0.77601050 0.74960900 1.0
O O26 1 0.25230250 0.77601050 0.25039100 1.0
O O27 1 0.27532050 0.00152450 0.97582500 1.0
O O28 1 0.72488150 0.99982850 0.47596300 1.0
O O29 1 0.27511850 0.99982850 0.52403700 1.0
O O30 1 0.72467950 0.00152450 0.02417500 1.0
O O31 1 0.50000000 0.27712000 0.00000000 1.0
O O32 1 0.00000000 0.22425800 0.50000000 1.0
O O33 1 0.24769750 0.27601050 0.74960900 1.0
O O34 1 0.75230250 0.27601050 0.25039100 1.0
O O35 1 0.77532050 0.50152450 0.97582500 1.0
O O36 1 0.22488150 0.49982850 0.47596300 1.0
O O37 1 0.77511850 0.49982850 0.52403700 1.0
O O38 1 0.22467950 0.50152450 0.02417500 1.0
O O39 1 0.00000000 0.77712000 0.00000000 1.0
|
[
[
0.032222358310176065,
0.024989478223197043,
2.047383811597058
],
[
2.967500826849605,
2.8819803544706835,
2.062778562874929
],
[
2.9023902806450623,
2.8180680444553445,
6.159853529104467
],
[
5.813403579466816,
5.699779016936007,
6.175248280382338
],
[
2.924453521199265,
5.678457719002453,
4.0535848559966725
],
[
2.9261071069146722,
0.03545525511208852,
0.08359398332418397
],
[
5.749193186538752,
2.8065877864550997,
8.139038108655212
],
[
0.10719475079517565,
2.913045256298603,
4.169047235982723
],
[
4.449144466429944,
1.307436891267948,
8.207387485989699
],
[
0.18707640584708288,
2.744492371989476,
6.1511052609942345
],
[
3.091493738101697,
5.595459408417563,
2.0715268309851615
],
[
1.3863770788562175,
4.42762543482907,
4.111316045989698
],
[
4.4708329035413845,
1.285341836554547,
4.111316045989698
],
[
5.625973088697505,
3.0016490048886055,
2.0740355554400436
],
[
2.7333680275371237,
0.16227685709481526,
6.148596536539352
],
[
1.5990159549461962,
1.586745894197503,
0.20643935921077283
],
[
4.2335386641576065,
4.153698340168226,
4.315087044120002
],
[
1.6073782666512197,
1.5758674470260288,
3.9075450478593927
],
[
4.222817401626053,
4.162261248531863,
8.016192732768623
],
[
1.3604015888060186,
4.454087916699827,
0.015244605989697922
]
] |
[
[
5.732520459893464,
0,
0.01524460598969792
],
[
0.10646673448754825,
5.731531702568235,
0.01524460598969792
],
[
0,
0,
8.19214288
]
] |
[
38,
38,
38,
38,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.746545
| 0.7384
| 0.00364
| 5
| 5
|
[
"N",
"O",
"Sr",
"Ta"
] |
mp-752701
|
mp-752701
|
LiCuF3
|
# generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17456400
_cell_length_b 5.28325390
_cell_length_c 7.91884247
_cell_angle_alpha 88.59963804
_cell_angle_beta 87.06488842
_cell_angle_gamma 85.81429906
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF3
_chemical_formula_sum 'Li4 Cu4 F12'
_cell_volume 215.58230021
_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 0.99303000 0.04752200 0.73459500 1
Li Li1 1 0.48899900 0.53410300 0.76559600 1
Li Li2 1 0.51100100 0.46589700 0.23440400 1
Li Li3 1 0.00697000 0.95247800 0.26540500 1
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1
F F8 1 0.82788000 0.82276700 0.91134800 1
F F9 1 0.83516900 0.83142800 0.55793000 1
F F10 1 0.86033800 0.59129400 0.22418000 1
F F11 1 0.69765800 0.34220400 0.59118700 1
F F12 1 0.65464400 0.30742100 0.93817000 1
F F13 1 0.63950800 0.09759900 0.27748200 1
F F14 1 0.36049200 0.90240100 0.72251800 1
F F15 1 0.34535600 0.69257900 0.06183000 1
F F16 1 0.30234200 0.65779600 0.40881300 1
F F17 1 0.13966200 0.40870600 0.77582000 1
F F18 1 0.16483100 0.16857200 0.44207000 1
F F19 1 0.17212000 0.17723300 0.08865200 1
|
# generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17456400
_cell_length_b 5.28325390
_cell_length_c 7.91884247
_cell_angle_alpha 88.59963804
_cell_angle_beta 87.06488842
_cell_angle_gamma 85.81429906
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF3
_chemical_formula_sum 'Li4 Cu4 F12'
_cell_volume 215.58230029
_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 0.99303000 0.04752200 0.73459500 1.0
Li Li1 1 0.48899900 0.53410300 0.76559600 1.0
Li Li2 1 0.51100100 0.46589700 0.23440400 1.0
Li Li3 1 0.00697000 0.95247800 0.26540500 1.0
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.82788000 0.82276700 0.91134800 1.0
F F9 1 0.83516900 0.83142800 0.55793000 1.0
F F10 1 0.86033800 0.59129400 0.22418000 1.0
F F11 1 0.69765800 0.34220400 0.59118700 1.0
F F12 1 0.65464400 0.30742100 0.93817000 1.0
F F13 1 0.63950800 0.09759900 0.27748200 1.0
F F14 1 0.36049200 0.90240100 0.72251800 1.0
F F15 1 0.34535600 0.69257900 0.06183000 1.0
F F16 1 0.30234200 0.65779600 0.40881300 1.0
F F17 1 0.13966200 0.40870600 0.77582000 1.0
F F18 1 0.16483100 0.16857200 0.44207000 1.0
F F19 1 0.17212000 0.17723300 0.08865200 1.0
|
[
[
5.149791388826777,
0.2503470289271815,
6.086394416229802
],
[
2.72973332590543,
2.8136673370458825,
6.261161509620012
],
[
2.817550038742165,
2.454356503010965,
2.051759061786805
],
[
0.3974919758208185,
5.017676811129666,
2.226526155177015
],
[
0.18975376769378194,
2.6340119200284238,
4.023978618469976
],
[
0.18975376769378194,
2.6340119200284238,
0.06455738346997555
],
[
2.5838879146300155,
0,
4.091902902233433
],
[
2.5838879146300155,
0,
0.1324816672334328
],
[
4.590544529896015,
4.334356170812052,
7.542410462138872
],
[
4.631499362679483,
4.379982525290784,
4.746798574817808
],
[
4.670434450023371,
3.1149508884825736,
2.0795489171761457
],
[
3.7352091461296606,
1.8027388301628136,
4.910554103015294
],
[
3.499722026006484,
1.6195011569341162,
7.642369687976074
],
[
3.3418735409647145,
0.5141538587657083,
2.3793838904973486
],
[
2.20540982368288,
4.753869981291139,
5.9335366809094685
],
[
2.047561338641111,
3.648522683122731,
0.6705508834307433
],
[
1.8120742185179344,
3.465285009894034,
3.402366468391523
],
[
0.8768489146242242,
2.153072951574274,
6.233371654230671
],
[
0.9157840019681126,
0.8880413147660629,
3.56612199658901
],
[
0.9567388347515806,
0.9336676692447953,
0.7705101092679453
]
] |
[
[
5.167775829260031,
0,
0.2649633344668656
],
[
0.3795075353875639,
5.2680238400568475,
0.1291147669399511
],
[
0,
0,
7.91884247
]
] |
[
3,
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.336172
| 0.0357
| 0.017969
| 2
| 2
|
[
"Cu",
"F",
"Li"
] |
mp-26342
|
mp-26342
|
SbP2O7
|
# generated using pymatgen
data_SbP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51481400
_cell_length_b 5.05766500
_cell_length_c 7.21217411
_cell_angle_alpha 71.61613954
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbP2O7
_chemical_formula_sum 'Sb2 P4 O14'
_cell_volume 294.74169178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.54992400 0.78858100 0.72239600 1
Sb Sb1 1 0.04992400 0.21141900 0.27760400 1
P P2 1 0.86934000 0.60162600 0.52282700 1
P P3 1 0.27629200 0.78030500 0.09290200 1
P P4 1 0.77629200 0.21969500 0.90709800 1
P P5 1 0.36934000 0.39837400 0.47717300 1
O O6 1 0.73583300 0.96027300 0.84854300 1
O O7 1 0.37137100 0.87297800 0.90313100 1
O O8 1 0.00382200 0.81327900 0.48615300 1
O O9 1 0.70416100 0.73060200 0.50776600 1
O O10 1 0.37331200 0.58626800 0.60824600 1
O O11 1 0.63068200 0.39445900 0.91720200 1
O O12 1 0.89686900 0.41059600 0.74627100 1
O O13 1 0.39686900 0.58940400 0.25372900 1
O O14 1 0.13068200 0.60554100 0.08279800 1
O O15 1 0.87331200 0.41373200 0.39175400 1
O O16 1 0.20416100 0.26939800 0.49223400 1
O O17 1 0.50382200 0.18672100 0.51384700 1
O O18 1 0.87137100 0.12702200 0.09686900 1
O O19 1 0.23583300 0.03972700 0.15145700 1
|
# generated using pymatgen
data_SbP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05766500
_cell_length_b 8.51481400
_cell_length_c 7.21217411
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.38386046
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbP2O7
_chemical_formula_sum 'Sb2 P4 O14'
_cell_volume 294.74169181
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.21141900 0.45007600 0.72239600 1.0
Sb Sb1 1 0.78858100 0.95007600 0.27760400 1.0
P P2 1 0.39837400 0.13066000 0.52282700 1.0
P P3 1 0.21969500 0.72370800 0.09290200 1.0
P P4 1 0.78030500 0.22370800 0.90709800 1.0
P P5 1 0.60162600 0.63066000 0.47717300 1.0
O O6 1 0.03972700 0.26416700 0.84854300 1.0
O O7 1 0.12702200 0.62862900 0.90313100 1.0
O O8 1 0.18672100 0.99617800 0.48615300 1.0
O O9 1 0.26939800 0.29583900 0.50776600 1.0
O O10 1 0.41373200 0.62668800 0.60824600 1.0
O O11 1 0.60554100 0.36931800 0.91720200 1.0
O O12 1 0.58940400 0.10313100 0.74627100 1.0
O O13 1 0.41059600 0.60313100 0.25372900 1.0
O O14 1 0.39445900 0.86931800 0.08279800 1.0
O O15 1 0.58626800 0.12668800 0.39175400 1.0
O O16 1 0.73060200 0.79583900 0.49223400 1.0
O O17 1 0.81327900 0.49617800 0.51384700 1.0
O O18 1 0.87297800 0.12862900 0.09686900 1.0
O O19 1 0.96027300 0.76416700 0.15145700 1.0
|
[
[
-0.5738667967702015,
4.944150464111994,
3.8323134258640006
],
[
3.3569437959988764,
1.8999495365967498,
8.089720425864
],
[
0.8256262160307305,
3.57828027107055,
1.1125455972399994
],
[
0.8998299377273427,
0.6358305782658439,
6.162239010312
],
[
1.8832470615013328,
6.208269422442899,
1.9048320103120007
],
[
1.9574507831979442,
3.2658197296381926,
5.36995259724
],
[
-1.7291598684835023,
5.807513146901399,
2.2493328699380006
],
[
-1.4118162120946072,
6.181118877740087,
5.352659010006
],
[
-0.16142551387398119,
3.3272797476445573,
8.482270380892
],
[
0.20756638487034795,
3.4752012809598756,
2.519014058946
],
[
0.7090088026628453,
4.16289644903109,
5.336131756032
],
[
0.9763668582815394,
6.2774222088500595,
3.1446740768520005
],
[
1.2835489197363827,
5.107553351628914,
0.8781412826340003
],
[
1.499528079492292,
1.7365466490798285,
5.135548282634
],
[
1.8067101409471356,
0.5666777918586826,
7.402081076852
],
[
2.07406819656583,
2.6812035516776525,
1.0787247560320006
],
[
2.575510614358327,
3.3688987197488673,
6.776421058946
],
[
2.9445025131026563,
3.5168202530641857,
4.224863380892001
],
[
4.194893211323282,
0.6629811229686552,
1.0952520100060001
],
[
4.5122368677121765,
1.0365868538073442,
6.506739869938
]
] |
[
[
5.057664999999999,
0,
3.0969266267047987e-16
],
[
-2.2745880007713244,
6.8441000007087425,
4.416182969352456e-16
],
[
0,
0,
8.514814
]
] |
[
51,
51,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.35318
| 0
| 0.034502
| 4
| 4
|
[
"O",
"P",
"Sb"
] |
mp-1070369
|
mp-1070369
|
NdSi3Ir
|
# generated using pymatgen
data_NdSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78799677
_cell_length_b 5.78799677
_cell_length_c 5.78799677
_cell_angle_alpha 136.78476889
_cell_angle_beta 136.78476889
_cell_angle_gamma 62.76937553
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSi3Ir
_chemical_formula_sum 'Nd1 Si3 Ir1'
_cell_volume 89.78962022
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99893600 0.99893600 0.00000000 1
Si Si1 1 0.41393300 0.41393300 0.00000000 1
Si Si2 1 0.26336600 0.76336600 0.50000000 1
Si Si3 1 0.76336600 0.26336600 0.50000000 1
Ir Ir4 1 0.65440000 0.65440000 0.00000000 1
|
# generated using pymatgen
data_NdSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26283800
_cell_length_b 4.26283800
_cell_length_c 9.88231000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSi3Ir
_chemical_formula_sum 'Nd2 Si6 Ir2'
_cell_volume 179.57924018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.49893600 1.0
Nd Nd1 1 0.00000000 0.00000000 0.99893600 1.0
Si Si2 1 0.00000000 0.00000000 0.41393300 1.0
Si Si3 1 0.00000000 0.50000000 0.26336600 1.0
Si Si4 1 0.50000000 0.00000000 0.26336600 1.0
Si Si5 1 0.50000000 0.50000000 0.91393300 1.0
Si Si6 1 0.50000000 0.00000000 0.76336600 1.0
Si Si7 1 0.00000000 0.50000000 0.76336600 1.0
Ir Ir8 1 0.50000000 0.50000000 0.15440000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.65440000 1.0
|
[
[
3.3379604625522674,
3.9100381154893418,
2.6394561488773034
],
[
1.3831636742950975,
1.620217718911772,
3.492116481005429
],
[
0.5691606178388461,
2.98796935546285,
1.4369775685954127
],
[
2.861680618874231,
1.0308679418140563,
1.4369775685385096
],
[
2.186687962686502,
2.5614543301835404,
-0.2671974494095842
]
] |
[
[
3.963277918735952,
0,
-1.5697821302414876
],
[
-0.621762083334818,
3.9142028272975873,
-1.5697821301276818
],
[
0,
0,
5.78799677
]
] |
[
60,
14,
14,
14,
77
] |
[
1,
1,
1
] | -0.812315
| 0
| 0
| 107
| 107
|
[
"Ir",
"Nd",
"Si"
] |
mp-20077
|
mp-20077
|
USe2
|
# generated using pymatgen
data_USe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14405300
_cell_length_b 7.49801300
_cell_length_c 9.07604700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USe2
_chemical_formula_sum 'U4 Se8'
_cell_volume 282.01241420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.75341300 0.13003300 1
U U1 1 0.75000000 0.24658700 0.86996700 1
U U2 1 0.25000000 0.25341300 0.36996700 1
U U3 1 0.75000000 0.74658700 0.63003300 1
Se Se4 1 0.25000000 0.03180000 0.66491000 1
Se Se5 1 0.75000000 0.96820000 0.33509000 1
Se Se6 1 0.25000000 0.53180000 0.83509000 1
Se Se7 1 0.75000000 0.46820000 0.16491000 1
Se Se8 1 0.25000000 0.64043500 0.43107300 1
Se Se9 1 0.75000000 0.35956500 0.56892700 1
Se Se10 1 0.25000000 0.14043500 0.06892700 1
Se Se11 1 0.75000000 0.85956500 0.93107300 1
|
# generated using pymatgen
data_USe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14405300
_cell_length_b 7.49801300
_cell_length_c 9.07604700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USe2
_chemical_formula_sum 'U4 Se8'
_cell_volume 282.01241420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.25341300 0.63003300 1.0
U U1 1 0.75000000 0.74658700 0.36996700 1.0
U U2 1 0.25000000 0.75341300 0.86996700 1.0
U U3 1 0.75000000 0.24658700 0.13003300 1.0
Se Se4 1 0.25000000 0.53180000 0.16491000 1.0
Se Se5 1 0.75000000 0.46820000 0.83509000 1.0
Se Se6 1 0.25000000 0.03180000 0.33509000 1.0
Se Se7 1 0.75000000 0.96820000 0.66491000 1.0
Se Se8 1 0.25000000 0.14043500 0.93107300 1.0
Se Se9 1 0.75000000 0.85956500 0.06892700 1.0
Se Se10 1 0.25000000 0.64043500 0.56892700 1.0
Se Se11 1 0.75000000 0.35956500 0.43107300 1.0
|
[
[
1.0360132499999997,
5.649100468369,
1.1801856195510005
],
[
3.1080397500000005,
1.848912531631,
7.895861380449001
],
[
1.0360132499999999,
1.9000939683690001,
3.3578378804490003
],
[
3.10803975,
5.597919031631,
5.718209119551001
],
[
1.03601325,
0.23843681340000003,
6.034754410770001
],
[
3.10803975,
7.2595761865999995,
3.041292589230001
],
[
1.0360132499999999,
3.9874433134000005,
7.579316089230001
],
[
3.1080397500000005,
3.5105696866000002,
1.4967309107700006
],
[
1.0360132499999999,
4.801989955655,
3.9124388084310007
],
[
3.1080397500000005,
2.6960230443450004,
5.163608191569001
],
[
1.03601325,
1.0529834556550002,
0.6255846915690002
],
[
3.10803975,
6.445029544345,
8.450462308431002
]
] |
[
[
4.144053,
0,
2.5375006209734934e-16
],
[
-4.591208810207621e-16,
7.498013,
4.591208810207621e-16
],
[
0,
0,
9.076047
]
] |
[
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.417586
| 0
| 0.034121
| 62
| 62
|
[
"Se",
"U"
] |
mp-1210506
|
mp-1210506
|
Na3HoBr6
|
# generated using pymatgen
data_Na3HoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73985600
_cell_length_b 7.40018100
_cell_length_c 13.17443899
_cell_angle_alpha 55.93292514
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3HoBr6
_chemical_formula_sum 'Na6 Ho2 Br12'
_cell_volume 625.08373899
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.00000000 0.50000000 0.50000000 1
Na Na2 1 0.06004700 0.72770300 0.75647200 1
Na Na3 1 0.93995300 0.27229700 0.24352800 1
Na Na4 1 0.56004700 0.27229700 0.74352800 1
Na Na5 1 0.43995300 0.72770300 0.25647200 1
Ho Ho6 1 0.50000000 0.00000000 0.50000000 1
Ho Ho7 1 0.00000000 0.00000000 0.00000000 1
Br Br8 1 0.80389100 0.75462800 0.57773500 1
Br Br9 1 0.19610900 0.24537200 0.42226500 1
Br Br10 1 0.30389100 0.24537200 0.92226500 1
Br Br11 1 0.69610900 0.75462800 0.07773500 1
Br Br12 1 0.43423200 0.89499200 0.73838000 1
Br Br13 1 0.56576800 0.10500800 0.26162000 1
Br Br14 1 0.93423200 0.10500800 0.76162000 1
Br Br15 1 0.06576800 0.89499200 0.23838000 1
Br Br16 1 0.32241900 0.62328900 0.56441500 1
Br Br17 1 0.67758100 0.37671100 0.43558500 1
Br Br18 1 0.82241900 0.37671100 0.93558500 1
Br Br19 1 0.17758100 0.62328900 0.06441500 1
|
# generated using pymatgen
data_Na3HoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40018100
_cell_length_b 7.73985600
_cell_length_c 13.17443899
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.06707486
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3HoBr6
_chemical_formula_sum 'Na6 Ho2 Br12'
_cell_volume 625.08373884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Na Na2 1 0.27229700 0.93995300 0.75647200 1.0
Na Na3 1 0.72770300 0.06004700 0.24352800 1.0
Na Na4 1 0.72770300 0.43995300 0.74352800 1.0
Na Na5 1 0.27229700 0.56004700 0.25647200 1.0
Ho Ho6 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.00000000 0.00000000 0.00000000 1.0
Br Br8 1 0.24537200 0.19610900 0.57773500 1.0
Br Br9 1 0.75462800 0.80389100 0.42226500 1.0
Br Br10 1 0.75462800 0.69610900 0.92226500 1.0
Br Br11 1 0.24537200 0.30389100 0.07773500 1.0
Br Br12 1 0.10500800 0.56576800 0.73838000 1.0
Br Br13 1 0.89499200 0.43423200 0.26162000 1.0
Br Br14 1 0.89499200 0.06576800 0.76162000 1.0
Br Br15 1 0.10500800 0.93423200 0.23838000 1.0
Br Br16 1 0.37671100 0.67758100 0.56441500 1.0
Br Br17 1 0.62328900 0.32241900 0.43558500 1.0
Br Br18 1 0.62328900 0.17758100 0.93558500 1.0
Br Br19 1 0.37671100 0.82241900 0.06441500 1.0
|
[
[
3.7000840693315444,
3.8699279999999994,
10.92039037535597
],
[
1.1692379169151784e-15,
7.739856,
5.456745982364912
],
[
3.582976408537203,
0.464755133232,
2.664420947116549
],
[
3.8171917301258884,
7.275100866767999,
8.26286783886556
],
[
0.1171076607943446,
4.334683133232,
2.7992234458745044
],
[
7.283060477868746,
3.405172866768,
8.128065340107607
],
[
3.7000840693315453,
3.8699279999999994,
5.463644392991055
],
[
0,
0,
0
],
[
2.4595420830704815,
6.222000579696,
4.612971237388512
],
[
4.9406260555926105,
1.517855420304,
6.314317548593597
],
[
1.2405419862610645,
2.3520725796960003,
0.8506731556025414
],
[
6.159626152402026,
5.3877834203039985,
10.07661563037957
],
[
4.687059294321321,
3.360893150592,
2.8639262880828187
],
[
2.7131088443417712,
4.378962849408,
8.063362497899291
],
[
6.413192913673317,
7.230821150591998,
2.6135149261605206
],
[
0.9869752249897756,
0.5090348494079999,
8.31377385982159
],
[
1.389041160299617,
2.4954766316639994,
4.756343115993181
],
[
6.011126978363474,
5.2443793683359985,
6.170945669988931
],
[
2.311042909031929,
6.365404631664,
0.7073012769978737
],
[
5.089125229631161,
1.3744513683359996,
10.219987508984236
]
] |
[
[
7.40016813866309,
0,
0.0137968212522865
],
[
-4.739294938130718e-16,
7.739856,
4.739294938130718e-16
],
[
0,
0,
10.913491964729825
]
] |
[
11,
11,
11,
11,
11,
11,
67,
67,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.014889
| 4.5049
| 0
| 14
| 14
|
[
"Br",
"Ho",
"Na"
] |
mp-1214750
|
mp-1214750
|
Ba(InPt)2
|
# generated using pymatgen
data_Ba(InPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72840032
_cell_length_b 6.72840032
_cell_length_c 6.72840067
_cell_angle_alpha 139.80059047
_cell_angle_beta 139.80059954
_cell_angle_gamma 58.15618681
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(InPt)2
_chemical_formula_sum 'Ba1 In2 Pt2'
_cell_volume 125.75665358
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.75000000 0.25000000 0.50000000 1
In In2 1 0.25000000 0.75000000 0.50000000 1
Pt Pt3 1 0.38355400 0.38355400 0.00000000 1
Pt Pt4 1 0.61644600 0.61644600 0.00000000 1
|
# generated using pymatgen
data_Ba(InPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62449450
_cell_length_b 4.62449450
_cell_length_c 11.76068000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(InPt)2
_chemical_formula_sum 'Ba2 In4 Pt4'
_cell_volume 251.51330717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.75000000 1.0
In In3 1 0.00000000 0.50000000 0.75000000 1.0
In In4 1 0.00000000 0.50000000 0.25000000 1.0
In In5 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.61644600 1.0
Pt Pt7 1 0.50000000 0.50000000 0.88355400 1.0
Pt Pt8 1 0.50000000 0.50000000 0.11644600 1.0
Pt Pt9 1 0.00000000 0.00000000 0.38355400 1.0
|
[
[
0,
0,
0
],
[
3.111741355347471,
1.075932219273798,
1.7749708150692982
],
[
0.649535747781613,
3.227796657821393,
1.7749704762917256
],
[
1.4426528780135726,
1.6507124257253687,
3.9422990384039664
],
[
2.3186242251155114,
2.653016451369822,
-0.3923577470429422
]
] |
[
[
4.3428441591304,
0,
-1.5892291755419168
],
[
-0.581567056001316,
4.303728877095191,
-1.58922985309706
],
[
0,
0,
6.72840032
]
] |
[
56,
49,
49,
78,
78
] |
[
1,
1,
1
] | -0.665262
| 0
| 0
| 139
| 139
|
[
"Ba",
"In",
"Pt"
] |
mp-1286995
|
mp-1286995
|
LiVO2
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06747123
_cell_length_b 5.34143173
_cell_length_c 4.07088501
_cell_angle_alpha 112.40561270
_cell_angle_beta 90.00203946
_cell_angle_gamma 112.36762722
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li2 V2 O4'
_cell_volume 74.51887934
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37424900 0.24741200 0.86909400 1
Li Li1 1 0.62323300 0.75183000 0.62038000 1
V V2 1 0.12357100 0.75095400 0.12002200 1
V V3 1 0.87547400 0.25143500 0.37112300 1
O O4 1 0.88970300 0.27941200 0.88525100 1
O O5 1 0.10950100 0.72317200 0.60600100 1
O O6 1 0.36114600 0.22267300 0.35710100 1
O O7 1 0.63813800 0.78012100 0.13425600 1
|
# generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06917812
_cell_length_b 4.06917812
_cell_length_c 9.00083913
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li4 V4 O8'
_cell_volume 149.03778967
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.25000000 1.0
V V4 1 0.50000000 0.00000000 0.75000000 1.0
V V5 1 0.00000000 0.00000000 0.00000000 1.0
V V6 1 0.00000000 0.50000000 0.25000000 1.0
V V7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.00000000 0.98464300 1.0
O O9 1 0.00000000 0.00000000 0.76535700 1.0
O O10 1 0.00000000 0.50000000 0.01535700 1.0
O O11 1 0.50000000 0.50000000 0.73464300 1.0
O O12 1 0.00000000 0.50000000 0.48464300 1.0
O O13 1 0.50000000 0.50000000 0.26535700 1.0
O O14 1 0.50000000 0.00000000 0.51535700 1.0
O O15 1 0.00000000 0.00000000 0.23464300 1.0
|
[
[
1.9569074858604418,
2.306027634497221,
3.25439126877494
],
[
0.862839707154407,
3.2217440780697544,
5.945957009008187
],
[
3.061014110215913,
1.3689973443152932,
5.940099278996433
],
[
0.39200029190698576,
0.4439630478567874,
1.7213408908955141
],
[
0.028216451217860188,
2.24726061886328,
2.602763464536024
],
[
2.786051851146503,
3.2747096916680016,
6.610343012600679
],
[
2.3171599874356503,
0.49863866550775526,
2.3868091009982773
],
[
1.1350786258197338,
1.3136058247507136,
5.276124855843906
]
] |
[
[
3.7613484499086933,
0,
1.5480891593339132
],
[
-0.6382042073252446,
3.7093363399571175,
1.5510074375929304
],
[
0,
0,
5.341048629067857
]
] |
[
3,
3,
23,
23,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.470189
| 0.6682
| 0.023592
| 141
| 141
|
[
"Li",
"O",
"V"
] |
mp-1103818
|
mp-1103818
|
Nd3Zn11
|
# generated using pymatgen
data_Nd3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45842900
_cell_length_b 8.28645089
_cell_length_c 8.28645089
_cell_angle_alpha 66.37257213
_cell_angle_beta 74.39409091
_cell_angle_gamma 74.39409091
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Zn11
_chemical_formula_sum 'Nd3 Zn11'
_cell_volume 265.59014725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69861200 0.30138800 0.30138800 1
Nd Nd1 1 0.30138800 0.69861200 0.69861200 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Zn Zn3 1 0.66202700 0.70040500 0.97554200 1
Zn Zn4 1 0.33797300 0.29959500 0.02445800 1
Zn Zn5 1 0.66202700 0.97554200 0.70040500 1
Zn Zn6 1 0.33797300 0.02445800 0.29959500 1
Zn Zn7 1 0.50000000 0.69840900 0.30159100 1
Zn Zn8 1 0.50000000 0.30159100 0.69840900 1
Zn Zn9 1 0.86201900 0.41589600 0.86006600 1
Zn Zn10 1 0.13798100 0.58410400 0.13993400 1
Zn Zn11 1 0.86201900 0.86006600 0.41589600 1
Zn Zn12 1 0.13798100 0.13993400 0.58410400 1
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45842900
_cell_length_b 9.07139200
_cell_length_c 13.13367200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Zn11
_chemical_formula_sum 'Nd6 Zn22'
_cell_volume 531.18029479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.80138800 1.0
Nd Nd1 1 0.50000000 0.50000000 0.19861200 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd3 1 0.00000000 0.00000000 0.30138800 1.0
Nd Nd4 1 0.00000000 0.00000000 0.69861200 1.0
Nd Nd5 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.00000000 0.36243150 0.33797350 1.0
Zn Zn7 1 0.00000000 0.63756850 0.66202650 1.0
Zn Zn8 1 0.00000000 0.63756850 0.33797350 1.0
Zn Zn9 1 0.00000000 0.36243150 0.66202650 1.0
Zn Zn10 1 0.50000000 0.69840900 0.00000000 1.0
Zn Zn11 1 0.50000000 0.30159100 0.00000000 1.0
Zn Zn12 1 0.00000000 0.27791500 0.13798100 1.0
Zn Zn13 1 0.00000000 0.72208500 0.86201900 1.0
Zn Zn14 1 0.00000000 0.72208500 0.13798100 1.0
Zn Zn15 1 0.00000000 0.27791500 0.86201900 1.0
Zn Zn16 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn17 1 0.50000000 0.86243150 0.83797350 1.0
Zn Zn18 1 0.50000000 0.13756850 0.16202650 1.0
Zn Zn19 1 0.50000000 0.13756850 0.83797350 1.0
Zn Zn20 1 0.50000000 0.86243150 0.16202650 1.0
Zn Zn21 1 0.00000000 0.19840900 0.50000000 1.0
Zn Zn22 1 0.00000000 0.80159100 0.50000000 1.0
Zn Zn23 1 0.50000000 0.77791500 0.63798100 1.0
Zn Zn24 1 0.50000000 0.22208500 0.36201900 1.0
Zn Zn25 1 0.50000000 0.22208500 0.63798100 1.0
Zn Zn26 1 0.50000000 0.77791500 0.36201900 1.0
Zn Zn27 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.41788288924764,
2.2495746708218083,
4.336295909821691
],
[
2.263086243527391,
5.214473900527444,
8.470664999293746
],
[
0,
0,
0
],
[
3.8141814343629985,
5.227856939615873,
11.203938013652326
],
[
1.8667876984120333,
2.236191631733379,
1.6030228954631103
],
[
4.195769184125732,
7.281492871391191,
9.837788253795312
],
[
1.4851999486493002,
0.18255569995806,
2.969172655320125
],
[
3.1156581847764424,
5.212958698667459,
5.418311583400911
],
[
2.5653109479985887,
2.251089872681792,
7.388649325714525
],
[
4.278374945779625,
3.104267944629868,
9.542037878625642
],
[
1.4025941869954064,
4.359780626719383,
3.2649230304897934
],
[
4.8943947134303345,
6.419574398566065,
7.336581183104174
],
[
0.786574419344697,
1.044474172783186,
5.470379726011262
],
[
0.6934504442563765,
3.7320242856746257,
5.80377905768189
]
] |
[
[
4.294068244262278,
0,
1.1994027937516554
],
[
1.386900888512753,
7.4640485713492515,
3.3211072253637814
],
[
0,
0,
8.28645089
]
] |
[
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.332735
| 0
| 0
| 71
| 71
|
[
"Nd",
"Zn"
] |
mp-1112937
|
mp-1112937
|
Cs2TbAgCl6
|
# generated using pymatgen
data_Cs2TbAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69939865
_cell_length_b 7.69939865
_cell_length_c 7.69939865
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TbAgCl6
_chemical_formula_sum 'Cs2 Tb1 Ag1 Cl6'
_cell_volume 322.74195303
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Tb Tb2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75590100 0.24409900 0.24409900 1
Cl Cl5 1 0.24409900 0.24409900 0.75590100 1
Cl Cl6 1 0.24409900 0.75590100 0.75590100 1
Cl Cl7 1 0.24409900 0.75590100 0.24409900 1
Cl Cl8 1 0.75590100 0.24409900 0.75590100 1
Cl Cl9 1 0.75590100 0.75590100 0.24409900 1
|
# generated using pymatgen
data_Cs2TbAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88859399
_cell_length_b 10.88859399
_cell_length_c 10.88859399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TbAgCl6
_chemical_formula_sum 'Cs8 Tb4 Ag4 Cl24'
_cell_volume 1290.96780959
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Tb Tb8 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24409900 0.00000000 1.0
Cl Cl17 1 0.74409900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75590100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74409900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25590100 1.0
Cl Cl21 1 0.75590100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74409900 0.50000000 1.0
Cl Cl23 1 0.74409900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25590100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24409900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75590100 1.0
Cl Cl27 1 0.75590100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24409900 0.50000000 1.0
Cl Cl29 1 0.24409900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75590100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24409900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75590100 1.0
Cl Cl33 1 0.25590100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74409900 0.00000000 1.0
Cl Cl35 1 0.24409900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25590100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74409900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25590100 1.0
Cl Cl39 1 0.25590100 0.50000000 0.00000000 1.0
|
[
[
2.2226249415878705,
1.571633168231137,
3.849699325
],
[
6.6678748247636115,
4.7148995046934115,
11.549097975
],
[
0,
0,
0
],
[
4.445249883175741,
3.143266336462274,
7.69939865
],
[
3.307705992821186,
4.751996333996338,
5.7291148360663495
],
[
2.1701621024666307,
1.534536338928209,
7.699398649999999
],
[
5.5827937735302955,
1.5345363389282105,
9.66968246393365
],
[
3.3077059928211865,
4.751996333996339,
9.66968246393365
],
[
5.582793773530297,
1.5345363389282083,
5.72911483606635
],
[
6.720337663884853,
4.751996333996339,
7.699398650000002
]
] |
[
[
6.6678748247636115,
0,
3.849699325000001
],
[
2.2226249415878705,
6.286532672924548,
3.8496993250000004
],
[
0,
0,
7.699398649999999
]
] |
[
55,
55,
65,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.216794
| 3.8468
| 0
| 225
| 225
|
[
"Ag",
"Cl",
"Cs",
"Tb"
] |
mp-1039141
|
mp-1039141
|
MgAl
|
# generated using pymatgen
data_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01474800
_cell_length_b 3.01474800
_cell_length_c 4.23242000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl
_chemical_formula_sum 'Mg1 Al1'
_cell_volume 38.46721895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01474800
_cell_length_b 3.01474800
_cell_length_c 4.23242000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAl
_chemical_formula_sum 'Mg1 Al1'
_cell_volume 38.46721895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.507374,
1.507374,
2.11621
],
[
0,
0,
0
]
] |
[
[
3.014748,
0,
1.8460007442179424e-16
],
[
-1.8460007442179424e-16,
3.014748,
1.8460007442179424e-16
],
[
0,
0,
4.23242
]
] |
[
12,
13
] |
[
1,
1,
1
] | -0.000756
| 0
| 0.024543
| 123
| 123
|
[
"Mg",
"Al"
] |
mp-1223971
|
mp-1223971
|
InCuSe2
|
# generated using pymatgen
data_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16120461
_cell_length_b 5.85374300
_cell_length_c 4.16120461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuSe2
_chemical_formula_sum 'In1 Cu1 Se2'
_cell_volume 101.36121181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Se Se2 1 0.50000000 0.78116400 0.00000000 1
Se Se3 1 0.00000000 0.21883600 0.50000000 1
|
# generated using pymatgen
data_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16120461
_cell_length_b 4.16120461
_cell_length_c 5.85374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InCuSe2
_chemical_formula_sum 'In1 Cu1 Se2'
_cell_volume 101.36121165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Se Se2 1 0.00000000 0.50000000 0.21883600 1.0
Se Se3 1 0.50000000 0.00000000 0.78116400 1.0
|
[
[
2.080602305,
2.080602305,
2.9268715000000003
],
[
0,
0,
0
],
[
2.0806023049999998,
4.16120461,
1.2810097031480012
],
[
-1.2740014765584276e-16,
2.080602305,
4.572733296851999
]
] |
[
[
4.16120461,
0,
2.548002953116855e-16
],
[
-2.548002953116855e-16,
4.16120461,
2.548002953116855e-16
],
[
0,
0,
5.853743
]
] |
[
49,
29,
34,
34
] |
[
1,
1,
1
] | -0.66526
| 0
| 0.003353
| 115
| 115
|
[
"Cu",
"In",
"Se"
] |
mp-1218073
|
mp-1218073
|
Ta3Mn8Si
|
# generated using pymatgen
data_Ta3Mn8Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75431203
_cell_length_b 4.75431203
_cell_length_c 7.81025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000037
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Mn8Si
_chemical_formula_sum 'Ta3 Mn8 Si1'
_cell_volume 152.88714950
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333300 0.66666700 0.44184900 1
Ta Ta1 1 0.33333300 0.66666700 0.06559200 1
Ta Ta2 1 0.66666700 0.33333300 0.92048400 1
Mn Mn3 1 0.00000000 0.00000000 0.50346800 1
Mn Mn4 1 0.00000000 0.00000000 0.00823300 1
Mn Mn5 1 0.17157200 0.34314500 0.74717400 1
Mn Mn6 1 0.17157200 0.82842800 0.74717400 1
Mn Mn7 1 0.65685500 0.82842800 0.74717400 1
Mn Mn8 1 0.82611500 0.65223000 0.25204300 1
Mn Mn9 1 0.82611500 0.17388500 0.25204300 1
Mn Mn10 1 0.34777000 0.17388500 0.25204300 1
Si Si11 1 0.66666700 0.33333300 0.56265700 1
|
# generated using pymatgen
data_Ta3Mn8Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75431203
_cell_length_b 4.75431203
_cell_length_c 7.81025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Mn8Si
_chemical_formula_sum 'Ta3 Mn8 Si1'
_cell_volume 152.88715029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.44184900 1.0
Ta Ta1 1 0.33333333 0.66666667 0.06559200 1.0
Ta Ta2 1 0.66666667 0.33333333 0.92048400 1.0
Mn Mn3 1 0.00000000 0.00000000 0.50346800 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00823300 1.0
Mn Mn5 1 0.17157250 0.34314500 0.74717400 1.0
Mn Mn6 1 0.17157250 0.82842750 0.74717400 1.0
Mn Mn7 1 0.65685500 0.82842750 0.74717400 1.0
Mn Mn8 1 0.82611500 0.65223000 0.25204300 1.0
Mn Mn9 1 0.82611500 0.17388500 0.25204300 1.0
Mn Mn10 1 0.34777000 0.17388500 0.25204300 1.0
Si Si11 1 0.66666667 0.33333333 0.56265700 1.0
|
[
[
2.3771560017056412,
1.372451667724489,
4.359299405901002
],
[
2.3771560017056412,
1.372451667724489,
7.297961016408001
],
[
-2.499597567229758e-16,
2.7449033354489782,
0.6210399185160009
],
[
0,
0,
3.8780395495319997
],
[
0,
0,
7.745949203517
],
[
3.5307493976813586,
0.7064269499594811,
1.974634519326001
],
[
2.37715600170564,
2.7045093379645104,
1.9746345193260022
],
[
1.223562605729922,
0.7064269499594815,
1.9746345193260013
],
[
-1.1371006876358851,
3.4014087284466483,
5.841731907207
],
[
-4.262032301884787e-16,
1.4318925494536365,
5.841731907207
],
[
1.137100687635884,
3.4014087284466488,
5.841731907207001
],
[
-2.499597567229758e-16,
2.7449033354489782,
3.415758603093001
]
] |
[
[
4.754312003411282,
0,
1.3467869793440654e-15
],
[
-2.3771560017056412,
4.117355003173467,
2.911176504843628e-16
],
[
0,
0,
7.810251
]
] |
[
73,
73,
73,
25,
25,
25,
25,
25,
25,
25,
25,
14
] |
[
1,
1,
1
] | -0.197477
| 0
| 0.060907
| 156
| 156
|
[
"Mn",
"Si",
"Ta"
] |
mp-1238852
|
mp-1238852
|
TiCrAgS4
|
# generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26312951
_cell_length_b 7.26312951
_cell_length_c 7.36626441
_cell_angle_alpha 59.62609451
_cell_angle_beta 59.62609451
_cell_angle_gamma 60.00248214
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAgS4
_chemical_formula_sum 'Ti2 Cr2 Ag2 S8'
_cell_volume 273.21857689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.51860900 0.96697200 0.01325400 1
Ti Ti1 1 0.03302800 0.48139100 0.98674600 1
Cr Cr2 1 0.49500200 0.50499800 0.00000000 1
Cr Cr3 1 0.49374600 0.50625400 0.50000000 1
Ag Ag4 1 0.86407600 0.89319000 0.37322200 1
Ag Ag5 1 0.10681000 0.13592400 0.62677800 1
S S6 1 0.74396900 0.73110900 0.24153000 1
S S7 1 0.26618100 0.25834500 0.21397100 1
S S8 1 0.69383300 0.27389200 0.76558000 1
S S9 1 0.26539800 0.71693500 0.75902500 1
S S10 1 0.28306500 0.73460200 0.24097500 1
S S11 1 0.72610800 0.30616700 0.23442000 1
S S12 1 0.26889100 0.25603100 0.75847000 1
S S13 1 0.74165500 0.73381900 0.78602900 1
|
# generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57995201
_cell_length_b 7.26340200
_cell_length_c 7.36626441
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.72327929
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAgS4
_chemical_formula_sum 'Ti4 Cr4 Ag4 S16'
_cell_volume 546.43715416
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.24279050 0.72418150 0.98674600 1.0
Ti Ti1 1 0.25720950 0.22418150 0.01325400 1.0
Ti Ti2 1 0.74279050 0.22418150 0.98674600 1.0
Ti Ti3 1 0.75720950 0.72418150 0.01325400 1.0
Cr Cr4 1 0.00000000 0.50499800 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50625400 0.50000000 1.0
Cr Cr6 1 0.50000000 0.00499800 0.00000000 1.0
Cr Cr7 1 0.50000000 0.00625400 0.50000000 1.0
Ag Ag8 1 0.87863300 0.01455700 0.62677800 1.0
Ag Ag9 1 0.62136700 0.51455700 0.37322200 1.0
Ag Ag10 1 0.37863300 0.51455700 0.62677800 1.0
Ag Ag11 1 0.12136700 0.01455700 0.37322200 1.0
S S12 1 0.23753900 0.49357000 0.75847000 1.0
S S13 1 0.76226300 0.49608200 0.78602900 1.0
S S14 1 0.48386250 0.79002950 0.23442000 1.0
S S15 1 0.49116650 0.22576850 0.24097500 1.0
S S16 1 0.00883350 0.72576850 0.75902500 1.0
S S17 1 0.01613750 0.29002950 0.76558000 1.0
S S18 1 0.26246100 0.99357000 0.24153000 1.0
S S19 1 0.73773700 0.99608200 0.21397100 1.0
S S20 1 0.73753900 0.99357000 0.75847000 1.0
S S21 1 0.26226300 0.99608200 0.78602900 1.0
S S22 1 0.98386250 0.29002950 0.23442000 1.0
S S23 1 0.99116650 0.72576850 0.24097500 1.0
S S24 1 0.50883350 0.22576850 0.75902500 1.0
S S25 1 0.51613750 0.79002950 0.76558000 1.0
S S26 1 0.76246100 0.49357000 0.24153000 1.0
S S27 1 0.23773700 0.49608200 0.21397100 1.0
|
[
[
4.194578913344099,
2.8494112155915365,
-3.4118387348718078
],
[
-1.0984331343943088,
5.723623545024688,
5.433255407024998
],
[
1.0795273188268995,
2.9891438873001266,
-1.831362649166689
],
[
-2.0906965803249733,
2.9965783023323618,
3.56762732193987
],
[
1.1186159317063735,
0.8045505006700671,
1.7608000248901947
],
[
1.081306993111599,
5.28689901484283,
1.781012687050253
],
[
5.094777673763416,
1.5154782763681018,
-1.7035666746908724
],
[
-0.09077551577067793,
4.34356290170395,
-0.1808314727492347
],
[
-1.037908833416412,
1.8122392891516752,
5.400713902072088
],
[
-0.07094632303465241,
4.3481975728586,
3.7708718252124744
],
[
3.1738771183804597,
4.243624475426667,
-1.760965584879717
],
[
2.277893025495218,
1.6211996831282625,
-0.23041443489390162
],
[
-2.9845819947571894,
4.327522085830257,
5.397597050535182
],
[
2.211710930874446,
1.5291751206233515,
3.856642437923772
]
] |
[
[
6.345817666352517,
0,
-3.533220687197607
],
[
-4.208131341204893,
5.919120248595294,
-0.09325436649902068
],
[
0,
0,
7.2738689603503985
]
] |
[
22,
22,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.106155
| 0
| 0.003829
| 5
| 5
|
[
"Ag",
"Cr",
"S",
"Ti"
] |
mp-19201
|
mp-19201
|
CaMnO3
|
# generated using pymatgen
data_CaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33344400
_cell_length_b 5.39895300
_cell_length_c 7.57146500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnO3
_chemical_formula_sum 'Ca4 Mn4 O12'
_cell_volume 218.02043677
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50824500 0.54378700 0.25000000 1
Ca Ca1 1 0.99175500 0.04378700 0.25000000 1
Ca Ca2 1 0.49175500 0.45621300 0.75000000 1
Ca Ca3 1 0.00824500 0.95621300 0.75000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.42225300 0.98152900 0.25000000 1
O O9 1 0.07774700 0.48152900 0.25000000 1
O O10 1 0.57774700 0.01847100 0.75000000 1
O O11 1 0.92225300 0.51847100 0.75000000 1
O O12 1 0.79401500 0.79201500 0.04008500 1
O O13 1 0.70598500 0.29201500 0.45991500 1
O O14 1 0.20598500 0.20798500 0.54008500 1
O O15 1 0.29401500 0.70798500 0.95991500 1
O O16 1 0.20598500 0.20798500 0.95991500 1
O O17 1 0.29401500 0.70798500 0.54008500 1
O O18 1 0.79401500 0.79201500 0.45991500 1
O O19 1 0.70598500 0.29201500 0.04008500 1
|
# generated using pymatgen
data_CaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33344400
_cell_length_b 5.39895300
_cell_length_c 7.57146500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnO3
_chemical_formula_sum 'Ca4 Mn4 O12'
_cell_volume 218.02043677
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50824500 0.54378700 0.25000000 1.0
Ca Ca1 1 0.99175500 0.04378700 0.25000000 1.0
Ca Ca2 1 0.49175500 0.45621300 0.75000000 1.0
Ca Ca3 1 0.00824500 0.95621300 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.42225300 0.98152900 0.25000000 1.0
O O9 1 0.07774700 0.48152900 0.25000000 1.0
O O10 1 0.57774700 0.01847100 0.75000000 1.0
O O11 1 0.92225300 0.51847100 0.75000000 1.0
O O12 1 0.79401500 0.79201500 0.04008500 1.0
O O13 1 0.70598500 0.29201500 0.45991500 1.0
O O14 1 0.20598500 0.20798500 0.54008500 1.0
O O15 1 0.29401500 0.70798500 0.95991500 1.0
O O16 1 0.20598500 0.20798500 0.95991500 1.0
O O17 1 0.29401500 0.70798500 0.54008500 1.0
O O18 1 0.79401500 0.79201500 0.45991500 1.0
O O19 1 0.70598500 0.29201500 0.04008500 1.0
|
[
[
2.71069624578,
2.935880455011,
1.8928662500000004
],
[
5.289469754220001,
0.23640395501099998,
1.8928662500000004
],
[
2.62274775422,
2.4630725449889996,
5.67859875
],
[
0.043974245779999685,
5.1625490449889995,
5.67859875
],
[
-1.65295262754925e-16,
2.6994765,
1.65295262754925e-16
],
[
2.666722,
0,
3.7857325
],
[
-1.65295262754925e-16,
2.6994765,
3.7857325
],
[
2.666722,
0,
1.632896280757914e-16
],
[
2.2520627293319997,
5.2992289391369995,
1.8928662500000004
],
[
0.41465927066799985,
2.5997524391369997,
1.8928662500000002
],
[
3.081381270668,
0.099724060863,
5.67859875
],
[
4.918784729332,
2.799200560863,
5.678598750000001
],
[
4.23483453766,
4.276051760295,
0.30350217452500056
],
[
3.76533146234,
1.576575260295,
3.482230325475
],
[
1.09860946234,
1.122901239705,
4.089234674525001
],
[
1.56811253766,
3.822377739705,
7.267962825475
],
[
1.09860946234,
1.122901239705,
7.267962825475
],
[
1.56811253766,
3.822377739705,
4.089234674525001
],
[
4.23483453766,
4.276051760295,
3.4822303254750007
],
[
3.76533146234,
1.576575260295,
0.30350217452500033
]
] |
[
[
5.333444,
0,
3.265792561515828e-16
],
[
-3.3059052550985e-16,
5.398953,
3.3059052550985e-16
],
[
0,
0,
7.571465
]
] |
[
20,
20,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.500438
| 0.4686
| 0.035074
| 62
| 62
|
[
"Ca",
"Mn",
"O"
] |
mp-984772
|
mp-984772
|
Ce3Zn
|
# generated using pymatgen
data_Ce3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69490774
_cell_length_b 5.69490774
_cell_length_c 5.69490774
_cell_angle_alpha 132.64017847
_cell_angle_beta 132.64017847
_cell_angle_gamma 69.21979454
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Zn
_chemical_formula_sum 'Ce3 Zn1'
_cell_volume 98.08108254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Ce Ce1 1 0.25000000 0.75000000 0.50000000 1
Ce Ce2 1 0.50000000 0.50000000 0.00000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ce3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57445400
_cell_length_b 4.57445400
_cell_length_c 9.37425399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Zn
_chemical_formula_sum 'Ce6 Zn2'
_cell_volume 196.16216470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.75000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce3 1 0.00000000 0.50000000 0.25000000 1.0
Ce Ce4 1 0.50000000 0.00000000 0.25000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.940546563744087,
1.0277725559675142,
1.0102310106843209
],
[
0.4430380089364471,
3.0833176679025422,
1.0102310101985852
],
[
1.691792286340267,
2.0555451119350283,
-1.837222859558547
],
[
0,
0,
0
]
] |
[
[
4.189300841147907,
0,
-1.8372228590728112
],
[
-0.8057162684673729,
4.111090223870057,
-1.8372228600442826
],
[
0,
0,
5.69490774
]
] |
[
58,
58,
58,
30
] |
[
1,
1,
1
] | -0.053187
| 0
| 0.057753
| 139
| 139
|
[
"Ce",
"Zn"
] |
mp-23111
|
mp-23111
|
Mg2VBiO6
|
# generated using pymatgen
data_Mg2VBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47334694
_cell_length_b 7.47334694
_cell_length_c 5.52008200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.14706434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VBiO6
_chemical_formula_sum 'Mg4 V2 Bi2 O12'
_cell_volume 279.08081311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39835700 0.21751000 0.25000000 1
Mg Mg1 1 0.60164300 0.78249000 0.75000000 1
Mg Mg2 1 0.78249000 0.60164300 0.25000000 1
Mg Mg3 1 0.21751000 0.39835700 0.75000000 1
V V4 1 0.30130200 0.69869800 0.25000000 1
V V5 1 0.69869800 0.30130200 0.75000000 1
Bi Bi6 1 0.08950400 0.91049600 0.75000000 1
Bi Bi7 1 0.91049600 0.08950400 0.25000000 1
O O8 1 0.39781800 0.95188400 0.25000000 1
O O9 1 0.60218200 0.04811600 0.75000000 1
O O10 1 0.95188400 0.39781800 0.75000000 1
O O11 1 0.04811600 0.60218200 0.25000000 1
O O12 1 0.61778100 0.38221900 0.48937500 1
O O13 1 0.38221900 0.61778100 0.98937500 1
O O14 1 0.38221900 0.61778100 0.51062500 1
O O15 1 0.61778100 0.38221900 0.01062500 1
O O16 1 0.17145000 0.17145000 0.00000000 1
O O17 1 0.82855000 0.82855000 0.50000000 1
O O18 1 0.17145000 0.17145000 0.50000000 1
O O19 1 0.82855000 0.82855000 0.00000000 1
|
# generated using pymatgen
data_Mg2VBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01466800
_cell_length_b 12.61621000
_cell_length_c 5.52008200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VBiO6
_chemical_formula_sum 'Mg8 V4 Bi4 O24'
_cell_volume 558.16162628
_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 0.30793350 0.90957650 0.25000000 1.0
Mg Mg1 1 0.69206650 0.09042350 0.75000000 1.0
Mg Mg2 1 0.69206650 0.90957650 0.25000000 1.0
Mg Mg3 1 0.30793350 0.09042350 0.75000000 1.0
Mg Mg4 1 0.80793350 0.40957650 0.25000000 1.0
Mg Mg5 1 0.19206650 0.59042350 0.75000000 1.0
Mg Mg6 1 0.19206650 0.40957650 0.25000000 1.0
Mg Mg7 1 0.80793350 0.59042350 0.75000000 1.0
V V8 1 0.50000000 0.19869800 0.25000000 1.0
V V9 1 0.50000000 0.80130200 0.75000000 1.0
V V10 1 0.00000000 0.69869800 0.25000000 1.0
V V11 1 0.00000000 0.30130200 0.75000000 1.0
Bi Bi12 1 0.50000000 0.41049600 0.75000000 1.0
Bi Bi13 1 0.50000000 0.58950400 0.25000000 1.0
Bi Bi14 1 0.00000000 0.91049600 0.75000000 1.0
Bi Bi15 1 0.00000000 0.08950400 0.25000000 1.0
O O16 1 0.67485100 0.27703300 0.25000000 1.0
O O17 1 0.32514900 0.72296700 0.75000000 1.0
O O18 1 0.67485100 0.72296700 0.75000000 1.0
O O19 1 0.32514900 0.27703300 0.25000000 1.0
O O20 1 0.50000000 0.88221900 0.48937500 1.0
O O21 1 0.50000000 0.11778100 0.98937500 1.0
O O22 1 0.50000000 0.11778100 0.51062500 1.0
O O23 1 0.50000000 0.88221900 0.01062500 1.0
O O24 1 0.17145000 0.00000000 0.00000000 1.0
O O25 1 0.82855000 0.00000000 0.50000000 1.0
O O26 1 0.17145000 0.00000000 0.50000000 1.0
O O27 1 0.82855000 0.00000000 0.00000000 1.0
O O28 1 0.17485100 0.77703300 0.25000000 1.0
O O29 1 0.82514900 0.22296700 0.75000000 1.0
O O30 1 0.17485100 0.22296700 0.75000000 1.0
O O31 1 0.82514900 0.77703300 0.25000000 1.0
O O32 1 0.00000000 0.38221900 0.48937500 1.0
O O33 1 0.00000000 0.61778100 0.98937500 1.0
O O34 1 0.00000000 0.61778100 0.51062500 1.0
O O35 1 0.00000000 0.38221900 0.01062500 1.0
O O36 1 0.67145000 0.50000000 0.00000000 1.0
O O37 1 0.32855000 0.50000000 0.50000000 1.0
O O38 1 0.67145000 0.50000000 0.50000000 1.0
O O39 1 0.32855000 0.50000000 0.00000000 1.0
|
[
[
4.1400615,
1.4714602503314593,
2.2863032268794568
],
[
1.3800205000000005,
5.2935631983902525,
2.01129620680762
],
[
4.1400615,
4.070129002759276,
3.9371529901399738
],
[
1.3800204999999999,
2.694894445962435,
0.36044644354710287
],
[
4.1400615,
4.726708353574962,
0.03284594855005328
],
[
1.3800204999999999,
2.038315095146749,
4.264753485137024
],
[
1.3800204999999997,
6.159526789967322,
-2.222610956990131
],
[
4.1400615,
0.605496658754388,
6.520210390677208
],
[
4.1400615,
6.439517580463018,
-0.04991130632225087
],
[
1.3800205,
0.3255058682586938,
4.347510740009327
],
[
1.3800205000000005,
2.691248098323574,
5.850389857168564
],
[
4.1400615,
4.0737753503981375,
-1.5527904234814887
],
[
2.81869187125,
2.585720497546964,
3.4030607098247208
],
[
0.05865087124999972,
4.179302951174748,
0.8945387238623556
],
[
2.7013901287500004,
4.179302951174748,
0.8945387238623558
],
[
5.46143112875,
2.585720497546964,
3.403060709824721
],
[
-7.102114207005351e-17,
1.1598632702833371,
0.7368234229056493
],
[
2.7600409999999997,
5.605160178438373,
3.5607760107814275
],
[
2.760041,
1.1598632702833371,
0.7368234229056494
],
[
5.520082,
5.605160178438373,
3.5607760107814275
]
] |
[
[
5.520082,
0,
3.38007537616546e-16
],
[
-4.142382156316916e-16,
6.765023448721711,
-3.1757475063129235
],
[
0,
0,
7.47334694
]
] |
[
12,
12,
12,
12,
23,
23,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.52933
| 3.1906
| 0.007835
| 63
| 63
|
[
"Bi",
"Mg",
"O",
"V"
] |
mp-1078233
|
mp-1078233
|
H3CCl
|
# generated using pymatgen
data_H3CCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13776384
_cell_length_b 4.13776384
_cell_length_c 7.65165500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.54085064
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3CCl
_chemical_formula_sum 'H6 C2 Cl2'
_cell_volume 127.36316447
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43020800 0.43020800 0.86354600 1
H H1 1 0.56979200 0.56979200 0.36354600 1
H H2 1 0.51583200 0.79262000 0.00343500 1
H H3 1 0.79262000 0.51583200 0.00343500 1
H H4 1 0.48416800 0.20738000 0.50343500 1
H H5 1 0.20738000 0.48416800 0.50343500 1
C C6 1 0.62514000 0.62514000 0.92415200 1
C C7 1 0.37486000 0.37486000 0.42415200 1
Cl Cl8 1 0.86426300 0.86426300 0.75313200 1
Cl Cl9 1 0.13573700 0.13573700 0.25313200 1
|
# generated using pymatgen
data_H3CCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12101200
_cell_length_b 6.50073800
_cell_length_c 7.65165500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3CCl
_chemical_formula_sum 'H12 C4 Cl4'
_cell_volume 254.72632869
_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 0.43020800 0.00000000 0.86354600 1.0
H H1 1 0.56979200 0.00000000 0.36354600 1.0
H H2 1 0.65422600 0.86160600 0.00343500 1.0
H H3 1 0.65422600 0.13839400 0.00343500 1.0
H H4 1 0.34577400 0.13839400 0.50343500 1.0
H H5 1 0.34577400 0.86160600 0.50343500 1.0
H H6 1 0.93020800 0.50000000 0.86354600 1.0
H H7 1 0.06979200 0.50000000 0.36354600 1.0
H H8 1 0.15422600 0.36160600 0.00343500 1.0
H H9 1 0.15422600 0.63839400 0.00343500 1.0
H H10 1 0.84577400 0.63839400 0.50343500 1.0
H H11 1 0.84577400 0.36160600 0.50343500 1.0
C C12 1 0.62514000 0.00000000 0.92415200 1.0
C C13 1 0.37486000 0.00000000 0.42415200 1.0
C C14 1 0.12514000 0.50000000 0.92415200 1.0
C C15 1 0.87486000 0.50000000 0.42415200 1.0
Cl Cl16 1 0.86426300 0.00000000 0.75313200 1.0
Cl Cl17 1 0.13573700 0.00000000 0.25313200 1.0
Cl Cl18 1 0.36426300 0.50000000 0.75313200 1.0
Cl Cl19 1 0.63573700 0.50000000 0.25313200 1.0
|
[
[
1.3633092238022113,
1.7306181038849073,
1.0440989313700009
],
[
1.8056444539588052,
2.292129273860061,
4.869926431370001
],
[
2.7799310912527404,
2.0750618253569426,
7.6253715650750005
],
[
1.3664926863210174,
3.1885100265482165,
7.6253715650750005
],
[
0.3890225865082759,
1.947685552388026,
3.7995440650750005
],
[
1.8024609914399996,
0.8342373511967517,
3.7995440650750005
],
[
1.9810397021155222,
2.5147802957234897,
0.5803627284400014
],
[
1.1879139756454948,
1.5079670820214792,
4.406190228440001
],
[
2.73880941240277,
3.476711716932,
1.888948766540001
],
[
0.4301442653582471,
0.5460356608129687,
5.71477626654
]
] |
[
[
4.13776384,
0,
2.5336496211418305e-16
],
[
-0.9688101622389833,
4.0227473777449685,
2.5336496211418305e-16
],
[
0,
0,
7.651655
]
] |
[
1,
1,
1,
1,
1,
1,
6,
6,
17,
17
] |
[
1,
1,
1
] | -0.374338
| 5.5813
| 0.079326
| 36
| 36
|
[
"C",
"Cl",
"H"
] |
mp-1215858
|
mp-1215858
|
Yb2NiSb2
|
# generated using pymatgen
data_Yb2NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83897708
_cell_length_b 7.83897708
_cell_length_c 7.83897725
_cell_angle_alpha 33.83452218
_cell_angle_beta 33.83452218
_cell_angle_gamma 33.83451707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2NiSb2
_chemical_formula_sum 'Yb2 Ni1 Sb2'
_cell_volume 133.07986345
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99618700 0.99618700 0.99618700 1
Yb Yb1 1 0.50510800 0.50510800 0.50510800 1
Ni Ni2 1 0.37252200 0.37252200 0.37252200 1
Sb Sb3 1 0.74608600 0.74608600 0.74608600 1
Sb Sb4 1 0.25509700 0.25509700 0.25509700 1
|
# generated using pymatgen
data_Yb2NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56213436
_cell_length_b 4.56213436
_cell_length_c 22.14964672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2NiSb2
_chemical_formula_sum 'Yb6 Ni3 Sb6'
_cell_volume 399.23956899
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00381300 1.0
Yb Yb1 1 0.33333333 0.66666667 0.16155867 1.0
Yb Yb2 1 0.66666667 0.33333333 0.33714633 1.0
Yb Yb3 1 0.00000000 0.00000000 0.49489200 1.0
Yb Yb4 1 0.33333333 0.66666667 0.67047967 1.0
Yb Yb5 1 0.66666667 0.33333333 0.82822533 1.0
Ni Ni6 1 0.33333333 0.66666667 0.29414467 1.0
Ni Ni7 1 0.00000000 0.00000000 0.62747800 1.0
Ni Ni8 1 0.66666667 0.33333333 0.96081133 1.0
Sb Sb9 1 0.00000000 0.00000000 0.25391400 1.0
Sb Sb10 1 0.66666667 0.33333333 0.07823633 1.0
Sb Sb11 1 0.66666667 0.33333333 0.58724733 1.0
Sb Sb12 1 0.33333333 0.66666667 0.41156967 1.0
Sb Sb13 1 0.33333333 0.66666667 0.92058067 1.0
Sb Sb14 1 0.00000000 0.00000000 0.74490300 1.0
|
[
[
6.320988719231675,
3.87470061495145,
2.734621680189998
],
[
3.20500264507936,
1.9646334254682067,
5.140463973882323
],
[
2.363720224883101,
1.4489360155100834,
7.906454056985021
],
[
4.734052130349706,
2.901924922737064,
7.952192809676278
],
[
1.6186371226585397,
0.9922077910796565,
2.5171802862990864
]
] |
[
[
4.3647126813556545,
0,
1.3275377110056874
],
[
1.9804702202799562,
3.8895313981726813,
1.3275377110056876
],
[
0,
0,
7.83897725
]
] |
[
70,
70,
28,
51,
51
] |
[
1,
1,
1
] | -0.757923
| 0
| 0.077813
| 160
| 160
|
[
"Ni",
"Sb",
"Yb"
] |
mp-30347
|
mp-30347
|
ScInAg2
|
# generated using pymatgen
data_ScInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81630793
_cell_length_b 4.81630793
_cell_length_c 4.81630793
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInAg2
_chemical_formula_sum 'Sc1 In1 Ag2'
_cell_volume 79.00011804
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ScInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81128800
_cell_length_b 6.81128800
_cell_length_c 6.81128800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInAg2
_chemical_formula_sum 'Sc4 In4 Ag8'
_cell_volume 316.00047147
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7806966798856294,
1.9662494787700464,
4.81630793
],
[
0,
0,
0
],
[
4.171045019828443,
2.9493742181550697,
7.224461894999999
],
[
1.3903483399428145,
0.9831247393850236,
2.408153965
]
] |
[
[
4.171045019828444,
0,
2.4081539649999995
],
[
1.3903483399428134,
3.932498957540093,
2.408153965
],
[
0,
0,
4.816307929999999
]
] |
[
21,
49,
47,
47
] |
[
1,
1,
1
] | -0.313243
| 0
| 0
| 225
| 225
|
[
"Sc",
"In",
"Ag"
] |
mp-9910
|
mp-9910
|
K2Pd3S4
|
# generated using pymatgen
data_K2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.17320442
_cell_length_b 13.44943175
_cell_length_c 6.25856942
_cell_angle_alpha 83.45902975
_cell_angle_beta 70.51980041
_cell_angle_gamma 26.02116983
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Pd3S4
_chemical_formula_sum 'K4 Pd6 S8'
_cell_volume 440.85065363
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07764200 0.07764200 0.92235800 1
K K1 1 0.32764200 0.32764200 0.17235800 1
K K2 1 0.17235800 0.17235800 0.32764200 1
K K3 1 0.92235800 0.92235800 0.07764200 1
Pd Pd4 1 0.25088000 0.25088000 0.74912000 1
Pd Pd5 1 0.50088000 0.50088000 0.99912000 1
Pd Pd6 1 0.99912000 0.99912000 0.50088000 1
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1
Pd Pd8 1 0.75000000 0.75000000 0.75000000 1
Pd Pd9 1 0.74912000 0.74912000 0.25088000 1
S S10 1 0.73049000 0.38741700 0.60137600 1
S S11 1 0.86258300 0.51951000 0.96928300 1
S S12 1 0.64862400 0.96928300 0.51951000 1
S S13 1 0.96928300 0.64862400 0.86258300 1
S S14 1 0.28071700 0.60137600 0.38741700 1
S S15 1 0.60137600 0.28071700 0.73049000 1
S S16 1 0.38741700 0.73049000 0.28071700 1
S S17 1 0.51951000 0.86258300 0.64862400 1
|
# generated using pymatgen
data_K2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19309000
_cell_length_b 10.87770200
_cell_length_c 26.17622000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Pd3S4
_chemical_formula_sum 'K16 Pd24 S32'
_cell_volume 1763.40261565
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.00000000 0.42235800 1.0
K K1 1 0.25000000 0.25000000 0.17235800 1.0
K K2 1 0.25000000 0.25000000 0.32764200 1.0
K K3 1 0.00000000 0.00000000 0.07764200 1.0
K K4 1 0.50000000 0.50000000 0.92235800 1.0
K K5 1 0.25000000 0.75000000 0.67235800 1.0
K K6 1 0.25000000 0.75000000 0.82764200 1.0
K K7 1 0.00000000 0.50000000 0.57764200 1.0
K K8 1 0.00000000 0.00000000 0.92235800 1.0
K K9 1 0.75000000 0.25000000 0.67235800 1.0
K K10 1 0.75000000 0.25000000 0.82764200 1.0
K K11 1 0.50000000 0.00000000 0.57764200 1.0
K K12 1 0.00000000 0.50000000 0.42235800 1.0
K K13 1 0.75000000 0.75000000 0.17235800 1.0
K K14 1 0.75000000 0.75000000 0.32764200 1.0
K K15 1 0.50000000 0.50000000 0.07764200 1.0
Pd Pd16 1 0.50000000 0.00000000 0.24912000 1.0
Pd Pd17 1 0.75000000 0.25000000 0.49912000 1.0
Pd Pd18 1 0.75000000 0.25000000 0.00088000 1.0
Pd Pd19 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd20 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd21 1 0.00000000 0.00000000 0.25088000 1.0
Pd Pd22 1 0.50000000 0.50000000 0.74912000 1.0
Pd Pd23 1 0.75000000 0.75000000 0.99912000 1.0
Pd Pd24 1 0.75000000 0.75000000 0.50088000 1.0
Pd Pd25 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd26 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd27 1 0.00000000 0.50000000 0.75088000 1.0
Pd Pd28 1 0.00000000 0.00000000 0.74912000 1.0
Pd Pd29 1 0.25000000 0.25000000 0.99912000 1.0
Pd Pd30 1 0.25000000 0.25000000 0.50088000 1.0
Pd Pd31 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd32 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd33 1 0.50000000 0.00000000 0.75088000 1.0
Pd Pd34 1 0.00000000 0.50000000 0.24912000 1.0
Pd Pd35 1 0.25000000 0.75000000 0.49912000 1.0
Pd Pd36 1 0.25000000 0.75000000 0.00088000 1.0
Pd Pd37 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd38 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd39 1 0.50000000 0.50000000 0.25088000 1.0
S S40 1 0.00560350 0.16593300 0.44104650 1.0
S S41 1 0.75560350 0.41593300 0.30895350 1.0
S S42 1 0.75560350 0.08406700 0.19104650 1.0
S S43 1 0.74439650 0.41593300 0.19104650 1.0
S S44 1 0.00560350 0.33406700 0.05895350 1.0
S S45 1 0.49439650 0.16593300 0.05895350 1.0
S S46 1 0.49439650 0.33406700 0.44104650 1.0
S S47 1 0.74439650 0.08406700 0.30895350 1.0
S S48 1 0.00560350 0.66593300 0.94104650 1.0
S S49 1 0.75560350 0.91593300 0.80895350 1.0
S S50 1 0.75560350 0.58406700 0.69104650 1.0
S S51 1 0.74439650 0.91593300 0.69104650 1.0
S S52 1 0.00560350 0.83406700 0.55895350 1.0
S S53 1 0.49439650 0.66593300 0.55895350 1.0
S S54 1 0.49439650 0.83406700 0.94104650 1.0
S S55 1 0.74439650 0.58406700 0.80895350 1.0
S S56 1 0.50560350 0.16593300 0.94104650 1.0
S S57 1 0.25560350 0.41593300 0.80895350 1.0
S S58 1 0.25560350 0.08406700 0.69104650 1.0
S S59 1 0.24439650 0.41593300 0.69104650 1.0
S S60 1 0.50560350 0.33406700 0.55895350 1.0
S S61 1 0.99439650 0.16593300 0.55895350 1.0
S S62 1 0.99439650 0.33406700 0.94104650 1.0
S S63 1 0.24439650 0.08406700 0.80895350 1.0
S S64 1 0.50560350 0.66593300 0.44104650 1.0
S S65 1 0.25560350 0.91593300 0.30895350 1.0
S S66 1 0.25560350 0.58406700 0.19104650 1.0
S S67 1 0.24439650 0.91593300 0.19104650 1.0
S S68 1 0.50560350 0.83406700 0.05895350 1.0
S S69 1 0.99439650 0.66593300 0.05895350 1.0
S S70 1 0.99439650 0.83406700 0.44104650 1.0
S S71 1 0.24439650 0.58406700 0.30895350 1.0
|
[
[
3.4812816045320436,
5.438851001358084,
12.18459432387032
],
[
6.494637290261851,
2.7194255006790424,
6.17281496176731
],
[
5.558785442197532,
2.7194255006790424,
10.128362814419509
],
[
5.558785443940841,
0,
3.4036469436530328
],
[
1.5119813479970663,
0,
7.058767895365995
],
[
1.511981346253758,
2.7194255006790424,
13.78348376613247
],
[
4.514730018232627,
2.719425500679041,
1.091820992727412
],
[
3.0133556839865,
0,
0.7129365086634672
],
[
3.0133556822431915,
2.7194255006790424,
7.4376523794299425
],
[
4.514730019975934,
0,
7.816536867262428
],
[
6.348236417124832,
3.6338812749413827,
13.365592936791664
],
[
2.6242892776180486,
0.914455774262339,
8.931384445094277
],
[
3.3348807325674623,
4.524395227095744,
5.927940554860419
],
[
3.4024220891825148,
0.9144557742623403,
5.943920316266902
],
[
2.6242892770471786,
1.8049697264167022,
2.206668571826504
],
[
5.7051863141621135,
3.6338812749413814,
2.935584838127917
],
[
3.402422088611644,
1.8049697264167022,
12.668636188300619
],
[
2.6918306296047434,
4.524395227095744,
8.94736420149816
]
] |
[
[
6.026711367973,
0,
1.4258730173269345
],
[
3.0133556804998833,
5.438851001358085,
0.7129365048949292
],
[
0,
0,
13.449431745301489
]
] |
[
19,
19,
19,
19,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.938565
| 1.2112
| 0
| 70
| 70
|
[
"K",
"Pd",
"S"
] |
mp-625509
|
mp-625509
|
H3BrO
|
# generated using pymatgen
data_H3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29927170
_cell_length_b 4.29927170
_cell_length_c 4.29927177
_cell_angle_alpha 72.57868659
_cell_angle_beta 72.57868659
_cell_angle_gamma 72.57868633
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3BrO
_chemical_formula_sum 'H3 Br1 O1'
_cell_volume 70.39687315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63330700 0.30218000 0.30218000 1
H H1 1 0.30218000 0.30218000 0.63330700 1
H H2 1 0.30218000 0.63330700 0.30218000 1
Br Br3 1 0.00651100 0.00651100 0.00651100 1
O O4 1 0.44667300 0.44667300 0.44667300 1
|
# generated using pymatgen
data_H3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08916203
_cell_length_b 5.08916203
_cell_length_c 9.41567445
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3BrO
_chemical_formula_sum 'H9 Br3 O3'
_cell_volume 211.19061866
_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
H H0 1 0.55408467 0.77704233 0.07922233 1.0
H H1 1 0.22295767 0.44591533 0.07922233 1.0
H H2 1 0.22295767 0.77704233 0.07922233 1.0
H H3 1 0.22075133 0.11037567 0.41255567 1.0
H H4 1 0.88962433 0.77924867 0.41255567 1.0
H H5 1 0.88962433 0.11037567 0.41255567 1.0
H H6 1 0.88741800 0.44370900 0.74588900 1.0
H H7 1 0.55629100 0.11258200 0.74588900 1.0
H H8 1 0.55629100 0.44370900 0.74588900 1.0
Br Br9 1 0.33333333 0.66666667 0.67317767 1.0
Br Br10 1 0.00000000 0.00000000 0.00651100 1.0
Br Br11 1 0.66666667 0.33333333 0.33984433 1.0
O O12 1 0.33333333 0.66666667 0.11333967 1.0
O O13 1 0.00000000 0.00000000 0.44667300 1.0
O O14 1 0.66666667 0.33333333 0.78000633 1.0
|
[
[
3.209083677128563,
1.4637236550830377,
4.370341530031383
],
[
3.52205228510258,
2.7854789728466174,
3.3729578192433474
],
[
2.163749494995198,
2.7854789728466183,
4.370341530031384
],
[
5.014359294193742,
3.9656970554790827,
6.828884758749313
],
[
2.792764072051468,
2.2087081534038875,
3.8033700593609803
]
] |
[
[
4.102059904832231,
0,
1.2871836262121588
],
[
0.945161850208582,
3.9916869290742856,
1.2871836262121588
],
[
0,
0,
4.29927177
]
] |
[
1,
1,
1,
35,
8
] |
[
1,
1,
1
] | -1.031311
| 4.4205
| 0
| 160
| 160
|
[
"Br",
"H",
"O"
] |
mp-763417
|
mp-763417
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15041200
_cell_length_b 4.69768300
_cell_length_c 14.15076300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 209.42615419
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.77052200 0.00576200 1
Co Co1 1 0.50000000 0.72585800 0.33333800 1
Co Co2 1 0.50000000 0.77876400 0.66059100 1
Co Co3 1 0.00000000 0.22123600 0.16059100 1
Co Co4 1 0.00000000 0.22947800 0.50576200 1
Co Co5 1 0.00000000 0.27414200 0.83333800 1
O O6 1 0.00000000 0.95253400 0.59856200 1
O O7 1 0.50000000 0.04746600 0.09856200 1
F F8 1 0.00000000 0.93065500 0.27062500 1
F F9 1 0.00000000 0.95383300 0.93364100 1
F F10 1 0.50000000 0.06934500 0.77062500 1
F F11 1 0.50000000 0.04616700 0.43364100 1
F F12 1 0.50000000 0.44226900 0.56314800 1
F F13 1 0.50000000 0.42494200 0.22873800 1
F F14 1 0.50000000 0.46835500 0.90334400 1
F F15 1 0.00000000 0.55773100 0.06314800 1
F F16 1 0.00000000 0.53164500 0.40334400 1
F F17 1 0.00000000 0.57505800 0.72873800 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15041200
_cell_length_b 4.69768300
_cell_length_c 14.15076300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 209.42615419
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.77052200 0.00576200 1.0
Co Co1 1 0.50000000 0.72585800 0.33333333 1.0
Co Co2 1 0.50000000 0.77876400 0.66059100 1.0
Co Co3 1 0.00000000 0.22123600 0.16059100 1.0
Co Co4 1 0.00000000 0.22947800 0.50576200 1.0
Co Co5 1 0.00000000 0.27414200 0.83333333 1.0
O O6 1 0.00000000 0.95253400 0.59856200 1.0
O O7 1 0.50000000 0.04746600 0.09856200 1.0
F F8 1 0.00000000 0.93065500 0.27062500 1.0
F F9 1 0.00000000 0.95383300 0.93364100 1.0
F F10 1 0.50000000 0.06934500 0.77062500 1.0
F F11 1 0.50000000 0.04616700 0.43364100 1.0
F F12 1 0.50000000 0.44226900 0.56314800 1.0
F F13 1 0.50000000 0.42494200 0.22873800 1.0
F F14 1 0.50000000 0.46835500 0.90334400 1.0
F F15 1 0.00000000 0.55773100 0.06314800 1.0
F F16 1 0.00000000 0.53164500 0.40334400 1.0
F F17 1 0.00000000 0.57505800 0.72873800 1.0
|
[
[
1.5752059999999999,
3.619668100526,
0.08153669640600031
],
[
1.5752059999999999,
3.409850787014,
4.716921
],
[
1.5752059999999999,
3.6583864038119995,
9.347866680933
],
[
-6.363856249431866e-17,
1.0392965961879999,
2.2724851809330002
],
[
-6.600937480369948e-17,
1.0780148994739998,
7.156918196406001
],
[
-7.885697987360786e-17,
1.2878322129859998,
11.792368536894
],
[
-2.7399652175488316e-16,
4.4747027787219995,
8.470109002806
],
[
1.575206,
0.222980221278,
1.394727502806
],
[
-2.6770302472540697e-16,
4.371922172364999,
3.8295502368750003
],
[
-2.7437017926396904e-16,
4.4808050689389995,
13.211732518083
],
[
1.575206,
0.32576082763499997,
10.904931736875
],
[
1.575206,
0.21687793106099998,
6.136351018083
],
[
1.5752059999999999,
2.077639562727,
7.968973881924
],
[
1.5752059999999999,
1.9962428093859999,
3.236817227094
],
[
1.5752059999999999,
2.200183321465,
12.783006851472
],
[
-1.604313904541704e-16,
2.6200434372729995,
0.893592381924
],
[
-1.5292774935947156e-16,
2.497499678535,
5.707625351472
],
[
-1.654155041261725e-16,
2.7014401906139995,
10.312198727094
]
] |
[
[
3.150412,
0,
1.9290709858977058e-16
],
[
-2.8765012246794674e-16,
4.697683,
2.8765012246794674e-16
],
[
0,
0,
14.150763
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.066499
| 0
| 0.073323
| 31
| 31
|
[
"Co",
"F",
"O"
] |
mp-1205363
|
mp-1205363
|
Ba2NdGaSe5
|
# generated using pymatgen
data_Ba2NdGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43830200
_cell_length_b 8.94167080
_cell_length_c 9.65041310
_cell_angle_alpha 103.78905077
_cell_angle_beta 102.89852087
_cell_angle_gamma 107.66866202
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdGaSe5
_chemical_formula_sum 'Ba4 Nd2 Ga2 Se10'
_cell_volume 562.84123747
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63504800 0.97863000 0.29474700 1
Ba Ba1 1 0.36495200 0.02137000 0.70525300 1
Ba Ba2 1 0.33834400 0.50867400 0.70400400 1
Ba Ba3 1 0.66165600 0.49132600 0.29599600 1
Nd Nd4 1 0.99704000 0.73151100 0.99717700 1
Nd Nd5 1 0.00296000 0.26848900 0.00282300 1
Ga Ga6 1 0.80371600 0.87070200 0.68635800 1
Ga Ga7 1 0.19628400 0.12929800 0.31364200 1
Se Se8 1 0.98820100 0.68689300 0.67881700 1
Se Se9 1 0.01179900 0.31310700 0.32118300 1
Se Se10 1 0.98181700 0.14707700 0.68317500 1
Se Se11 1 0.01818300 0.85292300 0.31682500 1
Se Se12 1 0.70399800 0.90472900 0.92014200 1
Se Se13 1 0.29600200 0.09527100 0.07985800 1
Se Se14 1 0.69812200 0.40822600 0.94467200 1
Se Se15 1 0.30187800 0.59177400 0.05532800 1
Se Se16 1 0.48821600 0.73946500 0.49180200 1
Se Se17 1 0.51178400 0.26053500 0.50819800 1
|
# generated using pymatgen
data_Ba2NdGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43830200
_cell_length_b 8.94167080
_cell_length_c 9.65041310
_cell_angle_alpha 103.78905077
_cell_angle_beta 102.89852087
_cell_angle_gamma 107.66866202
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdGaSe5
_chemical_formula_sum 'Ba4 Nd2 Ga2 Se10'
_cell_volume 562.84123705
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63504800 0.97863000 0.29474700 1.0
Ba Ba1 1 0.36495200 0.02137000 0.70525300 1.0
Ba Ba2 1 0.33834400 0.50867400 0.70400400 1.0
Ba Ba3 1 0.66165600 0.49132600 0.29599600 1.0
Nd Nd4 1 0.99704000 0.73151100 0.99717700 1.0
Nd Nd5 1 0.00296000 0.26848900 0.00282300 1.0
Ga Ga6 1 0.80371600 0.87070200 0.68635800 1.0
Ga Ga7 1 0.19628400 0.12929800 0.31364200 1.0
Se Se8 1 0.98820100 0.68689300 0.67881700 1.0
Se Se9 1 0.01179900 0.31310700 0.32118300 1.0
Se Se10 1 0.98181700 0.14707700 0.68317500 1.0
Se Se11 1 0.01818300 0.85292300 0.31682500 1.0
Se Se12 1 0.70399800 0.90472900 0.92014200 1.0
Se Se13 1 0.29600200 0.09527100 0.07985800 1.0
Se Se14 1 0.69812200 0.40822600 0.94467200 1.0
Se Se15 1 0.30187800 0.59177400 0.05532800 1.0
Se Se16 1 0.48821600 0.73946500 0.49180200 1.0
Se Se17 1 0.51178400 0.26053500 0.50819800 1.0
|
[
[
1.4021980050660787,
7.871978938843838,
-0.29569650173126677
],
[
2.5761977484091143,
0.17189764254426373,
6.154466812637477
],
[
0.7887099086064315,
4.09171087616101,
5.1480377397012695
],
[
3.189685844868761,
3.95216570522709,
0.7107325712049397
],
[
4.835487746214231,
5.884184201927791,
6.408653345752159
],
[
-0.8570919927390385,
2.1596923794603096,
-0.5498830348459489
],
[
2.978307710398157,
7.003819427167782,
3.4334718075017454
],
[
1.0000880430770358,
1.0400571542203187,
2.4252985034044645
],
[
4.917399295720777,
5.525282516619417,
3.446115375031116
],
[
-0.9390035422455844,
2.5185940647686844,
2.4126549358750937
],
[
6.637505544582148,
1.183069235960818,
4.649243035337495
],
[
-2.659109791106955,
6.8608073454272835,
1.209527275568715
],
[
2.143947613511945,
7.277528415602675,
5.782637905895183
],
[
1.8344481399632473,
0.7663481657854258,
0.0761324050110269
],
[
3.7260077134702305,
3.2837195613137387,
7.0872803223175485
],
[
0.25238804000496223,
4.760157020074362,
-1.228510011411339
],
[
1.1201756508358993,
5.948165196256153,
2.359482837576715
],
[
2.8582201026392933,
2.095711385131949,
3.499287473329495
]
] |
[
[
7.250611007437378,
0,
-1.660414605462129
],
[
-3.272215253962185,
8.043876581388101,
-2.131228183631661
],
[
0,
0,
9.6504131
]
] |
[
56,
56,
56,
56,
60,
60,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.905007
| 1.701
| 0
| 2
| 2
|
[
"Ba",
"Ga",
"Nd",
"Se"
] |
mp-11192
|
mp-11192
|
TaSi2
|
# generated using pymatgen
data_TaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80623199
_cell_length_b 4.80623199
_cell_length_c 6.60410500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999990
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSi2
_chemical_formula_sum 'Ta3 Si6'
_cell_volume 132.11558791
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.50000000 0.33333300 1
Ta Ta1 1 0.50000000 0.50000000 0.66666700 1
Ta Ta2 1 0.50000000 0.00000000 0.00000000 1
Si Si3 1 0.84089300 0.68178600 0.00000000 1
Si Si4 1 0.15910700 0.84089300 0.66666700 1
Si Si5 1 0.68178600 0.84089300 0.33333300 1
Si Si6 1 0.15910700 0.31821400 0.00000000 1
Si Si7 1 0.84089300 0.15910700 0.66666700 1
Si Si8 1 0.31821400 0.15910700 0.33333300 1
|
# generated using pymatgen
data_TaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80623199
_cell_length_b 4.80623199
_cell_length_c 6.60410500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSi2
_chemical_formula_sum 'Ta3 Si6'
_cell_volume 132.11558763
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.50000000 0.33333333 1.0
Ta Ta1 1 0.50000000 0.50000000 0.66666667 1.0
Ta Ta2 1 0.50000000 0.00000000 0.00000000 1.0
Si Si3 1 0.84089300 0.68178600 0.00000000 1.0
Si Si4 1 0.15910700 0.84089300 0.66666667 1.0
Si Si5 1 0.68178600 0.84089300 0.33333333 1.0
Si Si6 1 0.15910700 0.31821400 0.00000000 1.0
Si Si7 1 0.84089300 0.15910700 0.66666667 1.0
Si Si8 1 0.31821400 0.15910700 0.33333333 1.0
|
[
[
3.6046739979484617,
2.081159498862161,
4.4027366666666685
],
[
2.4031159986323076,
1.3922901939445158e-17,
2.2013683333333343
],
[
1.2015579993161538,
2.081159498862161,
6.604105000000001
],
[
-1.2560582670491363,
3.5000649089533975,
6.604105000000001
],
[
2.4031159986323076,
2.8378108201824745,
2.2013683333333347
],
[
1.1470577315831711,
0.6622540887709234,
4.402736666666668
],
[
3.6591742656814437,
0.6622540887709235,
1.1916960626199831e-15
],
[
4.060255968877499e-17,
1.3245081775418472,
2.201368333333334
],
[
1.256058267049136,
3.500064908953398,
4.4027366666666685
]
] |
[
[
4.806231997264615,
0,
1.3614947165811507e-15
],
[
-2.4031159986323076,
4.162318997724322,
2.9429683112565565e-16
],
[
0,
0,
6.604105
]
] |
[
73,
73,
73,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.430081
| 0
| 0
| 181
| 181
|
[
"Ta",
"Si"
] |
mp-862654
|
mp-862654
|
LaGaAu2
|
# generated using pymatgen
data_LaGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04969984
_cell_length_b 5.04969984
_cell_length_c 5.04969984
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaAu2
_chemical_formula_sum 'La1 Ga1 Au2'
_cell_volume 91.05036560
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14135400
_cell_length_b 7.14135400
_cell_length_c 7.14135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaAu2
_chemical_formula_sum 'La4 Ga4 Au8'
_cell_volume 364.20146235
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.9154455619508113,
2.0615313270356417,
5.04969984
],
[
4.373168342926216,
3.0922969905534634,
7.57454976
],
[
1.457722780975405,
1.0307656635178204,
2.5248499199999994
]
] |
[
[
4.373168342926216,
0,
2.52484992
],
[
1.4577227809754052,
4.123062654071285,
2.5248499200000003
],
[
0,
0,
5.04969984
]
] |
[
57,
31,
79,
79
] |
[
1,
1,
1
] | -0.635354
| 0
| 0.049856
| 225
| 225
|
[
"Au",
"Ga",
"La"
] |
mp-1006282
|
mp-1006282
|
Nd7Co3
|
# generated using pymatgen
data_Nd7Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82190814
_cell_length_b 9.82190814
_cell_length_c 6.31341400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000092
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd7Co3
_chemical_formula_sum 'Nd14 Co6'
_cell_volume 527.45648037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.01673800 1
Nd Nd1 1 0.66666700 0.33333300 0.51673800 1
Nd Nd2 1 0.53949200 0.46050800 0.05924300 1
Nd Nd3 1 0.46050800 0.53949200 0.55924300 1
Nd Nd4 1 0.53949200 0.07898400 0.05924300 1
Nd Nd5 1 0.92101600 0.46050800 0.05924300 1
Nd Nd6 1 0.07898400 0.53949200 0.55924300 1
Nd Nd7 1 0.46050800 0.92101600 0.55924300 1
Nd Nd8 1 0.12579300 0.87420700 0.24626700 1
Nd Nd9 1 0.87420700 0.12579300 0.74626700 1
Nd Nd10 1 0.12579300 0.25158500 0.24626700 1
Nd Nd11 1 0.74841500 0.87420700 0.24626700 1
Nd Nd12 1 0.25158500 0.12579300 0.74626700 1
Nd Nd13 1 0.87420700 0.74841500 0.74626700 1
Co Co14 1 0.81275100 0.18724900 0.29873600 1
Co Co15 1 0.18724900 0.81275100 0.79873600 1
Co Co16 1 0.81275100 0.62550200 0.29873600 1
Co Co17 1 0.37449800 0.18724900 0.29873600 1
Co Co18 1 0.62550200 0.81275100 0.79873600 1
Co Co19 1 0.18724900 0.37449800 0.79873600 1
|
# generated using pymatgen
data_Nd7Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82190814
_cell_length_b 9.82190814
_cell_length_c 6.31341400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd7Co3
_chemical_formula_sum 'Nd14 Co6'
_cell_volume 527.45648559
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.01673800 1.0
Nd Nd1 1 0.66666667 0.33333333 0.51673800 1.0
Nd Nd2 1 0.53949200 0.46050800 0.05924300 1.0
Nd Nd3 1 0.46050800 0.53949200 0.55924300 1.0
Nd Nd4 1 0.53949200 0.07898400 0.05924300 1.0
Nd Nd5 1 0.92101600 0.46050800 0.05924300 1.0
Nd Nd6 1 0.07898400 0.53949200 0.55924300 1.0
Nd Nd7 1 0.46050800 0.92101600 0.55924300 1.0
Nd Nd8 1 0.12579300 0.87420700 0.24626700 1.0
Nd Nd9 1 0.87420700 0.12579300 0.74626700 1.0
Nd Nd10 1 0.12579300 0.25158600 0.24626700 1.0
Nd Nd11 1 0.74841400 0.87420700 0.24626700 1.0
Nd Nd12 1 0.25158600 0.12579300 0.74626700 1.0
Nd Nd13 1 0.87420700 0.74841400 0.74626700 1.0
Co Co14 1 0.81275100 0.18724900 0.29873600 1.0
Co Co15 1 0.18724900 0.81275100 0.79873600 1.0
Co Co16 1 0.81275100 0.62550200 0.29873600 1.0
Co Co17 1 0.37449800 0.18724900 0.29873600 1.0
Co Co18 1 0.62550200 0.81275100 0.79873600 1.0
Co Co19 1 0.18724900 0.37449800 0.79873600 1.0
|
[
[
6.207740076468001,
5.670681256014553,
9.10542955783155e-8
],
[
3.0510330764680007,
2.8353406280072764,
4.910954115527149
],
[
5.939388414398001,
3.9170911257671244,
6.784600973499528
],
[
2.7826814143980014,
4.588930758254705,
-1.8736467669180845
],
[
5.939388414398001,
3.9170911257671253,
3.0373072922941677
],
[
5.939388414398,
0.6718396324875815,
4.91095408078775
],
[
2.7826814143980028,
7.834182251534249,
1.2579369401156125e-7
],
[
2.7826814143980014,
4.588930758254705,
1.873646914287276
],
[
4.758628474462003,
7.4360238731650705,
3.057663253417925
],
[
1.6019214744620003,
1.0699980108567593,
1.85329095316352
],
[
4.758628474462003,
7.4360238731650705,
-3.057672836525156
],
[
4.758628474462001,
2.1399875156916313,
-0.000004876592227535635
],
[
1.6019214744620016,
6.366034368330197,
4.910959083173671
],
[
1.6019214744619996,
1.0699980108567593,
7.968627043106601
],
[
4.427369955296001,
1.5927440917612035,
2.758713741535029
],
[
1.2706629552960027,
6.913277792260625,
2.1522404650464146
],
[
4.427369955296001,
1.5927440917612035,
7.06319444961445
],
[
4.427369955296002,
5.320533700499422,
4.910954155431967
],
[
1.2706629552960012,
3.185488183522407,
5.1149477812855e-8
],
[
1.2706629552960018,
6.913277792260625,
-2.152240243033006
]
] |
[
[
6.313414,
0,
3.865851123396044e-16
],
[
3.256588913755361e-15,
8.506021884021829,
-4.910953933418558
],
[
0,
0,
9.821908140000001
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.049749
| 0
| 0.016825
| 186
| 186
|
[
"Co",
"Nd"
] |
mvc-14218
|
mvc-14218
|
CaWF5
|
# generated using pymatgen
data_CaWF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85456720
_cell_length_b 5.85456720
_cell_length_c 7.99086985
_cell_angle_alpha 70.21934661
_cell_angle_beta 70.21934661
_cell_angle_gamma 72.46371764
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaWF5
_chemical_formula_sum 'Ca2 W2 F10'
_cell_volume 237.06895752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53317300 0.46682700 0.75000000 1
Ca Ca1 1 0.46682700 0.53317300 0.25000000 1
W W2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.10894300 0.89105700 0.25000000 1
F F5 1 0.89105700 0.10894300 0.75000000 1
F F6 1 0.21724400 0.26780900 0.37039000 1
F F7 1 0.73219100 0.78275600 0.12961000 1
F F8 1 0.70512900 0.31641600 0.03079700 1
F F9 1 0.68358400 0.29487100 0.46920300 1
F F10 1 0.29487100 0.68358400 0.96920300 1
F F11 1 0.31641600 0.70512900 0.53079700 1
F F12 1 0.26780900 0.21724400 0.87039000 1
F F13 1 0.78275600 0.73219100 0.62961000 1
|
# generated using pymatgen
data_CaWF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44496000
_cell_length_b 6.92073400
_cell_length_c 7.99086985
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.80601098
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaWF5
_chemical_formula_sum 'Ca4 W4 F20'
_cell_volume 474.13791487
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.46682700 0.75000000 1.0
Ca Ca1 1 0.00000000 0.53317300 0.25000000 1.0
Ca Ca2 1 0.50000000 0.96682700 0.75000000 1.0
Ca Ca3 1 0.50000000 0.03317300 0.25000000 1.0
W W4 1 0.00000000 0.00000000 0.00000000 1.0
W W5 1 0.00000000 0.00000000 0.50000000 1.0
W W6 1 0.50000000 0.50000000 0.00000000 1.0
W W7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.00000000 0.89105700 0.25000000 1.0
F F9 1 0.00000000 0.10894300 0.75000000 1.0
F F10 1 0.25747350 0.52528250 0.37039000 1.0
F F11 1 0.74252650 0.52528250 0.12961000 1.0
F F12 1 0.98922750 0.30564350 0.03079700 1.0
F F13 1 0.01077250 0.30564350 0.46920300 1.0
F F14 1 0.01077250 0.69435650 0.96920300 1.0
F F15 1 0.98922750 0.69435650 0.53079700 1.0
F F16 1 0.25747350 0.47471750 0.87039000 1.0
F F17 1 0.74252650 0.47471750 0.62961000 1.0
F F18 1 0.50000000 0.39105700 0.25000000 1.0
F F19 1 0.50000000 0.60894300 0.75000000 1.0
F F20 1 0.75747350 0.02528250 0.37039000 1.0
F F21 1 0.24252650 0.02528250 0.12961000 1.0
F F22 1 0.48922750 0.80564350 0.03079700 1.0
F F23 1 0.51077250 0.80564350 0.46920300 1.0
F F24 1 0.51077250 0.19435650 0.96920300 1.0
F F25 1 0.48922750 0.19435650 0.53079700 1.0
F F26 1 0.75747350 0.97471750 0.87039000 1.0
F F27 1 0.24252650 0.97471750 0.62961000 1.0
|
[
[
3.4798102519337304,
2.51393731576345,
3.9790212723647165
],
[
3.191402513864638,
2.8712210314689286,
7.974456197364717
],
[
0,
0,
0
],
[
0,
0,
3.995434925
],
[
1.6356717248024624,
4.798483041409841,
7.974456197364717
],
[
5.0355410409959065,
0.5866753058225376,
3.9790212723647156
],
[
4.943363216753569,
4.215265007246227,
8.032701829101622
],
[
1.5080422166439966,
1.4421938718139562,
7.91621056562781
],
[
4.108613358820274,
1.5879270270067585,
9.68339165051073
],
[
4.252344637859401,
1.7039502635978807,
6.265520744218701
],
[
2.562599406978094,
3.79723132022562,
2.270085819218701
],
[
2.4188681279389677,
3.6812080836344974,
5.687956725510731
],
[
5.163170549154372,
3.942964475418422,
4.037266904101624
],
[
1.7278495490447991,
1.1698933399861506,
3.9207756406278103
]
] |
[
[
5.509119014173809,
0,
1.9813038098647162
],
[
1.1620937516245593,
5.385158347232378,
1.9813038098647162
],
[
0,
0,
7.99086985
]
] |
[
20,
20,
74,
74,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.270291
| 3.4285
| 0.070136
| 15
| 15
|
[
"Ca",
"F",
"W"
] |
mp-1114634
|
mp-1114634
|
Rb3SmCl6
|
# generated using pymatgen
data_Rb3SmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22724255
_cell_length_b 8.22724255
_cell_length_c 8.22724255
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3SmCl6
_chemical_formula_sum 'Rb3 Sm1 Cl6'
_cell_volume 393.77478761
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76832400 0.23167600 0.23167600 1
Cl Cl5 1 0.23167600 0.23167600 0.76832400 1
Cl Cl6 1 0.23167600 0.76832400 0.76832400 1
Cl Cl7 1 0.23167600 0.76832400 0.23167600 1
Cl Cl8 1 0.76832400 0.23167600 0.76832400 1
Cl Cl9 1 0.76832400 0.76832400 0.23167600 1
|
# generated using pymatgen
data_Rb3SmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.63507800
_cell_length_b 11.63507800
_cell_length_c 11.63507800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3SmCl6
_chemical_formula_sum 'Rb12 Sm4 Cl24'
_cell_volume 1575.09914845
_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 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm12 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm13 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm14 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23167600 0.00000000 1.0
Cl Cl17 1 0.73167600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76832400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73167600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26832400 1.0
Cl Cl21 1 0.76832400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73167600 0.50000000 1.0
Cl Cl23 1 0.73167600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26832400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23167600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76832400 1.0
Cl Cl27 1 0.76832400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23167600 0.50000000 1.0
Cl Cl29 1 0.23167600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76832400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23167600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76832400 1.0
Cl Cl33 1 0.26832400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73167600 0.00000000 1.0
Cl Cl35 1 0.23167600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26832400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73167600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26832400 1.0
Cl Cl39 1 0.26832400 0.50000000 0.00000000 1.0
|
[
[
2.375000350465421,
1.6793788531345266,
4.113621275000002
],
[
7.125001051396263,
5.038136559403578,
12.340863825000001
],
[
4.750000700930842,
3.3587577062690532,
8.227242550000001
],
[
0,
0,
0
],
[
3.475461512854272,
5.161228311822926,
6.0196759200138015
],
[
2.200922324777707,
1.5562871007151777,
8.22724255
],
[
6.02453988900741,
1.5562871007151793,
10.4348091799862
],
[
3.475461512854274,
5.161228311822927,
10.4348091799862
],
[
6.024539889007409,
1.5562871007151784,
6.019675920013801
],
[
7.2990790770839755,
5.161228311822927,
8.227242550000001
]
] |
[
[
7.125001051396264,
0,
4.113621275000001
],
[
2.3750003504654194,
6.717515412538104,
4.113621275000002
],
[
0,
0,
8.227242549999998
]
] |
[
37,
37,
37,
62,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.432517
| 4.5667
| 0.057013
| 225
| 225
|
[
"Cl",
"Rb",
"Sm"
] |
mp-1222490
|
mp-1222490
|
Li4(CdSb)5
|
# generated using pymatgen
data_Li4(CdSb)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.62981811
_cell_length_b 19.62981811
_cell_length_c 19.62981747
_cell_angle_alpha 13.82626555
_cell_angle_beta 13.82626555
_cell_angle_gamma 13.82626555
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4(CdSb)5
_chemical_formula_sum 'Li4 Cd5 Sb5'
_cell_volume 375.92379408
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74964100 0.74964100 0.74964100 1
Li Li1 1 0.14978100 0.14978100 0.14978100 1
Li Li2 1 0.54995600 0.54995600 0.54995600 1
Li Li3 1 0.95061300 0.95061300 0.95061300 1
Cd Cd4 1 0.04906500 0.04906500 0.04906500 1
Cd Cd5 1 0.44910600 0.44910600 0.44910600 1
Cd Cd6 1 0.84993400 0.84993400 0.84993400 1
Cd Cd7 1 0.24977500 0.24977500 0.24977500 1
Cd Cd8 1 0.65134500 0.65134500 0.65134500 1
Sb Sb9 1 0.60011500 0.60011500 0.60011500 1
Sb Sb10 1 0.80056200 0.80056200 0.80056200 1
Sb Sb11 1 0.20005100 0.20005100 0.20005100 1
Sb Sb12 1 0.00021500 0.00021500 0.00021500 1
Sb Sb13 1 0.39984000 0.39984000 0.39984000 1
|
# generated using pymatgen
data_Li4(CdSb)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72546196
_cell_length_b 4.72546196
_cell_length_c 58.31790277
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4(CdSb)5
_chemical_formula_sum 'Li12 Cd15 Sb15'
_cell_volume 1127.77138774
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.08297433 1.0
Li Li1 1 0.00000000 0.00000000 0.14978100 1.0
Li Li2 1 0.33333333 0.66666667 0.21662267 1.0
Li Li3 1 0.66666667 0.33333333 0.28394633 1.0
Li Li4 1 0.33333333 0.66666667 0.41630767 1.0
Li Li5 1 0.66666667 0.33333333 0.48311433 1.0
Li Li6 1 0.00000000 0.00000000 0.54995600 1.0
Li Li7 1 0.33333333 0.66666667 0.61727967 1.0
Li Li8 1 0.00000000 0.00000000 0.74964100 1.0
Li Li9 1 0.33333333 0.66666667 0.81644767 1.0
Li Li10 1 0.66666667 0.33333333 0.88328933 1.0
Li Li11 1 0.00000000 0.00000000 0.95061300 1.0
Cd Cd12 1 0.00000000 0.00000000 0.04906500 1.0
Cd Cd13 1 0.33333333 0.66666667 0.11577267 1.0
Cd Cd14 1 0.66666667 0.33333333 0.18326733 1.0
Cd Cd15 1 0.00000000 0.00000000 0.24977500 1.0
Cd Cd16 1 0.33333333 0.66666667 0.31801167 1.0
Cd Cd17 1 0.66666667 0.33333333 0.38239833 1.0
Cd Cd18 1 0.00000000 0.00000000 0.44910600 1.0
Cd Cd19 1 0.33333333 0.66666667 0.51660067 1.0
Cd Cd20 1 0.66666667 0.33333333 0.58310833 1.0
Cd Cd21 1 0.00000000 0.00000000 0.65134500 1.0
Cd Cd22 1 0.33333333 0.66666667 0.71573167 1.0
Cd Cd23 1 0.66666667 0.33333333 0.78243933 1.0
Cd Cd24 1 0.00000000 0.00000000 0.84993400 1.0
Cd Cd25 1 0.33333333 0.66666667 0.91644167 1.0
Cd Cd26 1 0.66666667 0.33333333 0.98467833 1.0
Sb Sb27 1 0.33333333 0.66666667 0.26678167 1.0
Sb Sb28 1 0.66666667 0.33333333 0.13389533 1.0
Sb Sb29 1 0.00000000 0.00000000 0.20005100 1.0
Sb Sb30 1 0.00000000 0.00000000 0.00021500 1.0
Sb Sb31 1 0.33333333 0.66666667 0.06650667 1.0
Sb Sb32 1 0.00000000 0.00000000 0.60011500 1.0
Sb Sb33 1 0.33333333 0.66666667 0.46722867 1.0
Sb Sb34 1 0.66666667 0.33333333 0.53338433 1.0
Sb Sb35 1 0.66666667 0.33333333 0.33354833 1.0
Sb Sb36 1 0.00000000 0.00000000 0.39984000 1.0
Sb Sb37 1 0.66666667 0.33333333 0.93344833 1.0
Sb Sb38 1 0.00000000 0.00000000 0.80056200 1.0
Sb Sb39 1 0.33333333 0.66666667 0.86671767 1.0
Sb Sb40 1 0.33333333 0.66666667 0.66688167 1.0
Sb Sb41 1 0.66666667 0.33333333 0.73317333 1.0
|
[
[
5.24912070666373,
3.0602827924233043,
15.596261070477823
],
[
1.0487934205370304,
0.6114556393419716,
10.979680281632538
],
[
3.8508905294053526,
2.245102500250054,
7.498631557956786
],
[
6.656362688705298,
3.880717044763953,
3.9897464189493568
],
[
0.34356192827294113,
0.20029957701119522,
16.7962205441733
],
[
3.1447207451125547,
1.8333994055475356,
13.322910574967342
],
[
5.951390277076,
3.4697120286850742,
9.80414986122607
],
[
1.7489693393330046,
1.0196642585951552,
5.204836890190261
],
[
4.560834488350939,
2.659005971432935,
1.6432242673699387
],
[
4.202112841852972,
2.4498681475200943,
4.6018540545930575
],
[
5.605678679752212,
3.2681591760162325,
12.65547662005447
],
[
1.4007929748890278,
0.8166744253677084,
8.076492317476657
],
[
0.0015054685535245563,
0.0008777011934659528,
19.6174008117089
],
[
2.799751378796551,
1.6322792799787282,
16.168115632498747
]
] |
[
[
4.6911068465806265,
0,
0.5687766908177603
],
[
2.3110724721382394,
4.082331132399781,
0.5687766908177603
],
[
0,
0,
19.62981747
]
] |
[
3,
3,
3,
3,
48,
48,
48,
48,
48,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.365866
| 0
| 0
| 160
| 160
|
[
"Cd",
"Li",
"Sb"
] |
mp-8053
|
mp-8053
|
YCo
|
# generated using pymatgen
data_YCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52805269
_cell_length_b 5.52805269
_cell_length_c 3.88535600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.79654258
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCo
_chemical_formula_sum 'Y2 Co2'
_cell_volume 81.28425122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14420900 0.85579100 0.25000000 1
Y Y1 1 0.85579100 0.14420900 0.75000000 1
Co Co2 1 0.44410500 0.55589500 0.25000000 1
Co Co3 1 0.55589500 0.44410500 0.75000000 1
|
# generated using pymatgen
data_YCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07033400
_cell_length_b 10.27958400
_cell_length_c 3.88535600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCo
_chemical_formula_sum 'Y4 Co4'
_cell_volume 162.56850255
_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 0.50000000 0.35579100 0.75000000 1.0
Y Y1 1 0.00000000 0.14420900 0.25000000 1.0
Y Y2 1 0.00000000 0.85579100 0.75000000 1.0
Y Y3 1 0.50000000 0.64420900 0.25000000 1.0
Co Co4 1 0.50000000 0.05589500 0.75000000 1.0
Co Co5 1 0.00000000 0.44410500 0.25000000 1.0
Co Co6 1 0.00000000 0.55589500 0.75000000 1.0
Co Co7 1 0.50000000 0.94410500 0.25000000 1.0
|
[
[
2.9140170000000003,
3.2387030712750335,
2.651256494654938
],
[
0.9713389999999996,
0.5457525624895581,
1.37829212764554
],
[
2.9140170000000003,
2.1037599645315677,
-0.2150299084987262
],
[
0.9713389999999997,
1.6806956692330237,
4.244578530799203
]
] |
[
[
3.885356,
0,
2.3790943944739816e-16
],
[
6.085868821353188e-16,
3.7844556337645914,
-1.4985040676995227
],
[
0,
0,
5.52805269
]
] |
[
39,
39,
27,
27
] |
[
1,
1,
1
] | -0.193673
| 0
| 0.003528
| 63
| 63
|
[
"Y",
"Co"
] |
mp-1517014
|
mp-1517014
|
BaNaGdWO6
|
# generated using pymatgen
data_BaNaGdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98885930
_cell_length_b 5.98885930
_cell_length_c 5.98885930
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaGdWO6
_chemical_formula_sum 'Ba1 Na1 Gd1 W1 O6'
_cell_volume 151.88585544
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73104902 0.26895098 0.26895098 1
O O5 1 0.26895098 0.73104902 0.73104902 1
O O6 1 0.73104902 0.26895098 0.73104902 1
O O7 1 0.26895098 0.73104902 0.26895098 1
O O8 1 0.73104902 0.73104902 0.26895098 1
O O9 1 0.26895098 0.26895098 0.73104902 1
|
# generated using pymatgen
data_BaNaGdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46952605
_cell_length_b 8.46952605
_cell_length_c 8.46952605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaGdWO6
_chemical_formula_sum 'Ba4 Na4 Gd4 W4 O24'
_cell_volume 607.54342288
_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
Na Na4 1 0.75000000 0.25000000 0.25000000 1.0
Na Na5 1 0.75000000 0.75000000 0.75000000 1.0
Na Na6 1 0.25000000 0.25000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Gd Gd8 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd9 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd10 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26895098 1.0
O O17 1 0.00000000 0.00000000 0.73104902 1.0
O O18 1 0.00000000 0.76895098 0.50000000 1.0
O O19 1 0.00000000 0.23104902 0.50000000 1.0
O O20 1 0.73104902 0.00000000 0.00000000 1.0
O O21 1 0.76895098 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76895098 1.0
O O23 1 0.00000000 0.50000000 0.23104902 1.0
O O24 1 0.00000000 0.26895098 0.00000000 1.0
O O25 1 0.00000000 0.73104902 0.00000000 1.0
O O26 1 0.73104902 0.50000000 0.50000000 1.0
O O27 1 0.76895098 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76895098 1.0
O O29 1 0.50000000 0.00000000 0.23104902 1.0
O O30 1 0.50000000 0.76895098 0.00000000 1.0
O O31 1 0.50000000 0.23104902 0.00000000 1.0
O O32 1 0.23104902 0.00000000 0.50000000 1.0
O O33 1 0.26895098 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26895098 1.0
O O35 1 0.50000000 0.50000000 0.73104902 1.0
O O36 1 0.50000000 0.26895098 0.50000000 1.0
O O37 1 0.50000000 0.73104902 0.50000000 1.0
O O38 1 0.23104902 0.50000000 0.00000000 1.0
O O39 1 0.26895098 0.50000000 0.50000000 1.0
|
[
[
1.7288347644968973,
1.2224707855268053,
2.994429650000001
],
[
5.18650429349069,
3.6674123565804124,
8.983288949999999
],
[
0,
0,
0
],
[
3.457669528993793,
2.4449415710536098,
5.9888593000000006
],
[
2.6587783728359153,
3.5747442789520023,
4.605139227817115
],
[
4.256560685151671,
1.3151388631552157,
7.372579372182886
],
[
4.256560685151671,
1.315138863155216,
4.605139227817115
],
[
2.658778372835915,
3.574744278952001,
7.372579372182886
],
[
5.055451841309549,
3.5747442789520023,
5.9888593000000006
],
[
1.8598872166780387,
1.315138863155215,
5.9888593000000006
]
] |
[
[
5.186504293490691,
0,
2.9944296499999994
],
[
1.728834764496896,
4.889883142107215,
2.9944296499999994
],
[
0,
0,
5.9888593
]
] |
[
56,
11,
64,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.891426
| 2.8189
| 0.019325
| 216
| 216
|
[
"Ba",
"Gd",
"Na",
"O",
"W"
] |
mp-1188169
|
mp-1188169
|
LiFe(GeO3)2
|
# generated using pymatgen
data_LiFe(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72971491
_cell_length_b 6.72971491
_cell_length_c 5.60433104
_cell_angle_alpha 74.88718433
_cell_angle_beta 74.88718433
_cell_angle_gamma 81.15766682
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe(GeO3)2
_chemical_formula_sum 'Li2 Fe2 Ge4 O12'
_cell_volume 235.55866469
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28016900 0.71983100 0.75000000 1
Li Li1 1 0.71983100 0.28016900 0.25000000 1
Fe Fe2 1 0.90632700 0.09367300 0.75000000 1
Fe Fe3 1 0.09367300 0.90632700 0.25000000 1
Ge Ge4 1 0.80393700 0.61723900 0.74816800 1
Ge Ge5 1 0.38276100 0.19606300 0.75183200 1
Ge Ge6 1 0.19606300 0.38276100 0.25183200 1
Ge Ge7 1 0.61723900 0.80393700 0.24816800 1
O O8 1 0.98615300 0.80471600 0.64341200 1
O O9 1 0.19528400 0.01384700 0.85658800 1
O O10 1 0.01384700 0.19528400 0.35658800 1
O O11 1 0.80471600 0.98615300 0.14341200 1
O O12 1 0.91809300 0.36513700 0.79499000 1
O O13 1 0.63486300 0.08190700 0.70501000 1
O O14 1 0.08190700 0.63486300 0.20501000 1
O O15 1 0.36513700 0.91809300 0.29499000 1
O O16 1 0.61420800 0.65914200 0.56636800 1
O O17 1 0.34085800 0.38579200 0.93363200 1
O O18 1 0.38579200 0.34085800 0.43363200 1
O O19 1 0.65914200 0.61420800 0.06636800 1
|
# generated using pymatgen
data_LiFe(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22259400
_cell_length_b 8.75527400
_cell_length_c 5.60433104
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.07645752
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe(GeO3)2
_chemical_formula_sum 'Li4 Fe4 Ge8 O24'
_cell_volume 471.11732955
_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 0.71983100 0.25000000 1.0
Li Li1 1 0.00000000 0.28016900 0.75000000 1.0
Li Li2 1 0.50000000 0.21983100 0.25000000 1.0
Li Li3 1 0.50000000 0.78016900 0.75000000 1.0
Fe Fe4 1 0.00000000 0.09367300 0.25000000 1.0
Fe Fe5 1 0.00000000 0.90632700 0.75000000 1.0
Fe Fe6 1 0.50000000 0.59367300 0.25000000 1.0
Fe Fe7 1 0.50000000 0.40632700 0.75000000 1.0
Ge Ge8 1 0.21058800 0.40665100 0.25183200 1.0
Ge Ge9 1 0.78941200 0.40665100 0.24816800 1.0
Ge Ge10 1 0.78941200 0.59334900 0.74816800 1.0
Ge Ge11 1 0.21058800 0.59334900 0.75183200 1.0
Ge Ge12 1 0.71058800 0.90665100 0.25183200 1.0
Ge Ge13 1 0.28941200 0.90665100 0.24816800 1.0
Ge Ge14 1 0.28941200 0.09334900 0.74816800 1.0
Ge Ge15 1 0.71058800 0.09334900 0.75183200 1.0
O O16 1 0.39543450 0.40928150 0.35658800 1.0
O O17 1 0.60456550 0.40928150 0.14341200 1.0
O O18 1 0.60456550 0.59071850 0.64341200 1.0
O O19 1 0.39543450 0.59071850 0.85658800 1.0
O O20 1 0.14161500 0.22352200 0.20501000 1.0
O O21 1 0.85838500 0.22352200 0.29499000 1.0
O O22 1 0.85838500 0.77647800 0.79499000 1.0
O O23 1 0.14161500 0.77647800 0.70501000 1.0
O O24 1 0.13667500 0.52246700 0.43363200 1.0
O O25 1 0.86332500 0.52246700 0.06636800 1.0
O O26 1 0.86332500 0.47753300 0.56636800 1.0
O O27 1 0.13667500 0.47753300 0.93363200 1.0
O O28 1 0.89543450 0.90928150 0.35658800 1.0
O O29 1 0.10456550 0.90928150 0.14341200 1.0
O O30 1 0.10456550 0.09071850 0.64341200 1.0
O O31 1 0.89543450 0.09071850 0.85658800 1.0
O O32 1 0.64161500 0.72352200 0.20501000 1.0
O O33 1 0.35838500 0.72352200 0.29499000 1.0
O O34 1 0.35838500 0.27647800 0.79499000 1.0
O O35 1 0.64161500 0.27647800 0.70501000 1.0
O O36 1 0.63667500 0.02246700 0.43363200 1.0
O O37 1 0.36332500 0.02246700 0.06636800 1.0
O O38 1 0.36332500 0.97753300 0.56636800 1.0
O O39 1 0.63667500 0.97753300 0.93363200 1.0
|
[
[
1.7835430156468253,
1.8125290343126788,
5.499373238728699
],
[
5.165021731599297,
4.656884192392199,
3.725969931904062
],
[
2.746613596038965,
5.863403881519751,
1.9332466468207137
],
[
4.201951151207157,
0.6060093451851267,
7.292096523812047
],
[
1.9512480348117696,
2.4762390760667863,
2.0833685560451256
],
[
2.579219265641455,
5.2010006612374395,
5.348100888926084
],
[
4.997316712434352,
3.9931741506380916,
7.141974614587634
],
[
4.369345481604667,
1.2684125654674383,
3.877242281706676
],
[
2.229679058852167,
1.2633728925638361,
0.8162341871651488
],
[
2.2926964910789174,
6.3798312617546955,
6.6451979700927835
],
[
4.718885688393956,
5.206040334141042,
8.409108983467613
],
[
4.655868256167205,
0.0895819649501835,
2.5801452005399765
],
[
2.0856663417437944,
4.107191089345539,
1.507507187392569
],
[
3.0081289120906285,
5.939522997545161,
3.8380312412871715
],
[
4.862898405502327,
2.362222137359339,
7.7178359832401915
],
[
3.9404358351554927,
0.5298902291597168,
5.387311929345589
],
[
2.8704277526859374,
2.205151253628171,
3.582483036829193
],
[
1.3037748914387057,
3.97356535914795,
5.168188645814987
],
[
4.078136994560185,
4.264261973076707,
5.642860133803567
],
[
5.644789855807416,
2.495847867556928,
4.057154524817773
]
] |
[
[
5.410501542125147,
0,
1.461163737768253
],
[
1.5380632051209753,
6.469413226704877,
1.0344645228645073
],
[
0,
0,
6.72971491
]
] |
[
3,
3,
26,
26,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.06391
| 2.0711
| 0.007509
| 15
| 15
|
[
"Fe",
"Ge",
"Li",
"O"
] |
mp-756062
|
mp-756062
|
CeFeO3
|
# generated using pymatgen
data_CeFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46703400
_cell_length_b 5.78395000
_cell_length_c 7.77725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeFeO3
_chemical_formula_sum 'Ce4 Fe4 O12'
_cell_volume 245.92482126
_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 0.02468100 0.41629300 0.75000000 1
Ce Ce1 1 0.47531900 0.91629300 0.75000000 1
Ce Ce2 1 0.52468100 0.08370700 0.25000000 1
Ce Ce3 1 0.97531900 0.58370700 0.25000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1
Fe Fe6 1 0.50000000 0.50000000 0.00000000 1
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.13588700 0.95304200 0.25000000 1
O O9 1 0.18197500 0.68109600 0.56812000 1
O O10 1 0.18197500 0.68109600 0.93188000 1
O O11 1 0.31802500 0.18109600 0.56812000 1
O O12 1 0.31802500 0.18109600 0.93188000 1
O O13 1 0.36411300 0.45304200 0.25000000 1
O O14 1 0.63588700 0.54695800 0.75000000 1
O O15 1 0.68197500 0.81890400 0.06812000 1
O O16 1 0.68197500 0.81890400 0.43188000 1
O O17 1 0.81802500 0.31890400 0.06812000 1
O O18 1 0.81802500 0.31890400 0.43188000 1
O O19 1 0.86411300 0.04695800 0.75000000 1
|
# generated using pymatgen
data_CeFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46703400
_cell_length_b 5.78395000
_cell_length_c 7.77725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeFeO3
_chemical_formula_sum 'Ce4 Fe4 O12'
_cell_volume 245.92482126
_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 0.02468100 0.41629300 0.75000000 1.0
Ce Ce1 1 0.47531900 0.91629300 0.75000000 1.0
Ce Ce2 1 0.52468100 0.08370700 0.25000000 1.0
Ce Ce3 1 0.97531900 0.58370700 0.25000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.13588700 0.95304200 0.25000000 1.0
O O9 1 0.18197500 0.68109600 0.56812000 1.0
O O10 1 0.18197500 0.68109600 0.93188000 1.0
O O11 1 0.31802500 0.18109600 0.56812000 1.0
O O12 1 0.31802500 0.18109600 0.93188000 1.0
O O13 1 0.36411300 0.45304200 0.25000000 1.0
O O14 1 0.63588700 0.54695800 0.75000000 1.0
O O15 1 0.68197500 0.81890400 0.06812000 1.0
O O16 1 0.68197500 0.81890400 0.43188000 1.0
O O17 1 0.81802500 0.31890400 0.06812000 1.0
O O18 1 0.81802500 0.31890400 0.43188000 1.0
O O19 1 0.86411300 0.04695800 0.75000000 1.0
|
[
[
0.13493186615399988,
2.40781789735,
5.832937500000001
],
[
2.5985851338459995,
5.29979289735,
5.832937500000001
],
[
2.8684488661539995,
0.48415710265,
1.9443125000000003
],
[
5.332102133846,
3.3761321026499997,
1.9443125000000006
],
[
0,
0,
0
],
[
0,
0,
3.888625
],
[
2.733517,
2.891975,
3.444620385714521e-16
],
[
2.733517,
2.891975,
3.8886250000000007
],
[
0.7428988491579998,
5.5123472759,
1.9443125000000006
],
[
0.9948635121499998,
3.9394252092,
4.41841127
],
[
0.9948635121499998,
3.9394252092,
7.247463730000001
],
[
1.73865348785,
1.0474502092,
4.41841127
],
[
1.73865348785,
1.0474502092,
7.247463730000001
],
[
1.9906181508419998,
2.6203722759,
1.9443125000000003
],
[
3.4764158491579997,
3.1635777241000005,
5.832937500000001
],
[
3.7283805121499993,
4.7364997908,
0.5297862700000006
],
[
3.7283805121499993,
4.7364997908,
3.3588387300000004
],
[
4.47217048785,
1.8445247908000002,
0.5297862700000004
],
[
4.47217048785,
1.8445247908000002,
3.3588387300000004
],
[
4.724135150842,
0.27160272409999997,
5.832937500000001
]
] |
[
[
5.467034,
0,
3.3475928444648753e-16
],
[
-3.541647926964167e-16,
5.78395,
3.541647926964167e-16
],
[
0,
0,
7.77725
]
] |
[
58,
58,
58,
58,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.869897
| 0.6731
| 0.079791
| 62
| 62
|
[
"Ce",
"Fe",
"O"
] |
mp-865231
|
mp-865231
|
LiScTl2
|
# generated using pymatgen
data_LiScTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04059230
_cell_length_b 5.04059230
_cell_length_c 5.04059230
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiScTl2
_chemical_formula_sum 'Li1 Sc1 Tl2'
_cell_volume 90.55860387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiScTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12847399
_cell_length_b 7.12847399
_cell_length_c 7.12847399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiScTl2
_chemical_formula_sum 'Li4 Sc4 Tl8'
_cell_volume 362.23441442
_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 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9101873212801554,
2.057813189400311,
5.040592299999999
],
[
0,
0,
0
],
[
4.365280981920233,
3.0867197841004668,
7.560888449999999
],
[
1.4550936606400775,
1.0289065947001548,
2.520296149999999
]
] |
[
[
4.3652809819202325,
0,
2.5202961499999996
],
[
1.4550936606400786,
4.115626378800623,
2.5202961499999996
],
[
0,
0,
5.0405923
]
] |
[
3,
21,
81,
81
] |
[
1,
1,
1
] | -0.256103
| 0
| 0
| 225
| 225
|
[
"Li",
"Sc",
"Tl"
] |
mp-20648
|
mp-20648
|
V2C
|
# generated using pymatgen
data_V2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55693600
_cell_length_b 5.04307500
_cell_length_c 5.73379900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2C
_chemical_formula_sum 'V8 C4'
_cell_volume 131.76826291
_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 0.24598400 0.07637500 0.88187300 1
V V1 1 0.74598400 0.92362500 0.61812700 1
V V2 1 0.25401600 0.57637500 0.61812700 1
V V3 1 0.75401600 0.42362500 0.88187300 1
V V4 1 0.24598400 0.57637500 0.11812700 1
V V5 1 0.74598400 0.42362500 0.38187300 1
V V6 1 0.25401600 0.07637500 0.38187300 1
V V7 1 0.75401600 0.92362500 0.11812700 1
C C8 1 0.50000000 0.75000000 0.87276200 1
C C9 1 0.00000000 0.25000000 0.62723800 1
C C10 1 0.50000000 0.25000000 0.12723800 1
C C11 1 0.00000000 0.75000000 0.37276200 1
|
# generated using pymatgen
data_V2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55693600
_cell_length_b 5.04307500
_cell_length_c 5.73379900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2C
_chemical_formula_sum 'V8 C4'
_cell_volume 131.76826291
_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 0.24598400 0.07637500 0.11812700 1.0
V V1 1 0.74598400 0.92362500 0.38187300 1.0
V V2 1 0.25401600 0.57637500 0.38187300 1.0
V V3 1 0.75401600 0.42362500 0.11812700 1.0
V V4 1 0.24598400 0.57637500 0.88187300 1.0
V V5 1 0.74598400 0.42362500 0.61812700 1.0
V V6 1 0.25401600 0.07637500 0.61812700 1.0
V V7 1 0.75401600 0.92362500 0.88187300 1.0
C C8 1 0.50000000 0.75000000 0.12723800 1.0
C C9 1 0.00000000 0.25000000 0.37276200 1.0
C C10 1 0.50000000 0.25000000 0.87276200 1.0
C C11 1 0.00000000 0.75000000 0.62723800 1.0
|
[
[
1.1209333450240002,
0.385164853125,
5.0564825255270005
],
[
3.3994013450239997,
4.657910146875,
3.5442159744730004
],
[
1.157534654976,
2.906702353125,
3.5442159744730004
],
[
3.4360026549760003,
2.136372646875,
5.0564825255270005
],
[
1.120933345024,
2.906702353125,
0.6773164744730003
],
[
3.399401345024,
2.136372646875,
2.1895830255270003
],
[
1.1575346549760002,
0.385164853125,
2.1895830255270003
],
[
3.436002654976,
4.657910146875,
0.6773164744730005
],
[
2.2784679999999997,
3.78230625,
5.004241882838
],
[
-7.719982070762547e-17,
1.26076875,
3.596456617162
],
[
2.278468,
1.26076875,
0.7295571171620002
],
[
-2.315994621228764e-16,
3.78230625,
2.1373423828380003
]
] |
[
[
4.556936,
0,
2.7903185431596715e-16
],
[
-3.087992828305019e-16,
5.043075,
3.087992828305019e-16
],
[
0,
0,
5.733799
]
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.471527
| 0
| 0
| 60
| 60
|
[
"V",
"C"
] |
mp-626012
|
mp-626012
|
Te(HO)6
|
# generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45482300
_cell_length_b 5.52978642
_cell_length_c 5.72655170
_cell_angle_alpha 116.17440881
_cell_angle_beta 116.41188188
_cell_angle_gamma 91.15443061
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te(HO)6
_chemical_formula_sum 'Te1 H6 O6'
_cell_volume 133.71670812
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99229600 0.99577800 0.99937500 1
H H1 1 0.39928600 0.22321400 0.00623300 1
H H2 1 0.81221300 0.78140500 0.45768200 1
H H3 1 0.76643000 0.38068200 0.97367400 1
H H4 1 0.58158300 0.75052500 0.97362900 1
H H5 1 0.16489000 0.17287400 0.53466400 1
H H6 1 0.21262100 0.59983600 0.99248100 1
O O7 1 0.19535600 0.23088300 0.92874100 1
O O8 1 0.72885400 0.75787200 0.57026300 1
O O9 1 0.73042600 0.23245900 0.01622900 1
O O10 1 0.78719900 0.75869500 0.06368200 1
O O11 1 0.24362800 0.22370200 0.43202200 1
O O12 1 0.25750400 0.76436100 0.97651200 1
|
# generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45482300
_cell_length_b 5.52978642
_cell_length_c 5.72655170
_cell_angle_alpha 116.17440881
_cell_angle_beta 116.41188188
_cell_angle_gamma 91.15443061
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te(HO)6
_chemical_formula_sum 'Te1 H6 O6'
_cell_volume 133.71670813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99229600 0.99577800 0.99937500 1.0
H H1 1 0.39928600 0.22321400 0.00623300 1.0
H H2 1 0.81221300 0.78140500 0.45768200 1.0
H H3 1 0.76643000 0.38068200 0.97367400 1.0
H H4 1 0.58158300 0.75052500 0.97362900 1.0
H H5 1 0.16489000 0.17287400 0.53466400 1.0
H H6 1 0.21262100 0.59983600 0.99248100 1.0
O O7 1 0.19535600 0.23088300 0.92874100 1.0
O O8 1 0.72885400 0.75787200 0.57026300 1.0
O O9 1 0.73042600 0.23245900 0.01622900 1.0
O O10 1 0.78719900 0.75869500 0.06368200 1.0
O O11 1 0.24362800 0.22370200 0.43202200 1.0
O O12 1 0.25750400 0.76436100 0.97651200 1.0
|
[
[
3.5175859877283435,
4.759384562756368,
0.8863280218471278
],
[
1.6525069741429221,
1.0668655722370846,
-1.4776090121812617
],
[
2.92417307872341,
3.7347751147953048,
-1.255845863206505
],
[
3.235813563045444,
1.8194939375234433,
2.787547995434962
],
[
1.8386940971578172,
3.5871821821356993,
2.333679421976782
],
[
0.5746252885990629,
0.8262623264441916,
2.2400115968869088
],
[
0.23744995495439442,
2.866954480401785,
3.7044560506237247
],
[
0.6459732350602319,
1.1035200476440314,
4.281294096351881
],
[
2.548364037132138,
3.6222976379728147,
-0.35147896583548305
],
[
3.2579235230991976,
1.1110526403212184,
-2.2464014759087214
],
[
2.83230597087135,
3.6262312190472596,
-3.396018167105116
],
[
0.8913963150117021,
1.069197999411239,
1.3371949609353164
],
[
0.23694063845411586,
3.6533122279996335,
3.1027916370205735
]
] |
[
[
4.8854460303553395,
0,
-2.4264193878664613
],
[
-1.335862578214359,
4.779563881463908,
-2.4392167033596186
],
[
0,
0,
5.7265517
]
] |
[
52,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.258998
| 2.2333
| 0.049863
| 1
| 1
|
[
"H",
"O",
"Te"
] |
mp-1069139
|
mp-1069139
|
SrSi3Ni
|
# generated using pymatgen
data_SrSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79583987
_cell_length_b 5.79583987
_cell_length_c 5.79583987
_cell_angle_alpha 137.68322606
_cell_angle_beta 137.68322606
_cell_angle_gamma 61.38850047
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSi3Ni
_chemical_formula_sum 'Sr1 Si3 Ni1'
_cell_volume 87.24620413
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59895600 0.59895600 0.00000000 1
Si Si1 1 0.00337400 0.00337400 0.00000000 1
Si Si2 1 0.34962500 0.84962500 0.50000000 1
Si Si3 1 0.84962500 0.34962500 0.50000000 1
Ni Ni4 1 0.24412000 0.24412000 0.00000000 1
|
# generated using pymatgen
data_SrSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18398600
_cell_length_b 4.18398600
_cell_length_c 9.96772600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSi3Ni
_chemical_formula_sum 'Sr2 Si6 Ni2'
_cell_volume 174.49240801
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.09895600 1.0
Sr Sr1 1 0.00000000 0.00000000 0.59895600 1.0
Si Si2 1 0.00000000 0.00000000 0.00337400 1.0
Si Si3 1 0.00000000 0.50000000 0.34962500 1.0
Si Si4 1 0.50000000 0.00000000 0.34962500 1.0
Si Si5 1 0.50000000 0.50000000 0.50337400 1.0
Si Si6 1 0.50000000 0.00000000 0.84962500 1.0
Si Si7 1 0.00000000 0.50000000 0.84962500 1.0
Ni Ni8 1 0.00000000 0.00000000 0.24412000 1.0
Ni Ni9 1 0.50000000 0.50000000 0.74412000 1.0
|
[
[
1.9869895975010874,
2.310712299722481,
-0.6620187977176666
],
[
0.011192980622898294,
0.013016554303260429,
0.028919507105497882
],
[
0.8676005671562342,
3.2777682127764196,
2.2416353253542347
],
[
3.110817338004043,
1.348818256750867,
2.2416353251757997
],
[
0.8098489714469269,
0.9417905265299156,
2.092421480318359
]
] |
[
[
3.901927592261308,
0,
-1.5101986275142554
],
[
-0.58450594943431,
3.857899912051104,
-1.510198627157385
],
[
0,
0,
5.79583987
]
] |
[
38,
14,
14,
14,
28
] |
[
1,
1,
1
] | -0.407227
| 0
| 0
| 107
| 107
|
[
"Ni",
"Si",
"Sr"
] |
mp-1184879
|
mp-1184879
|
IBr2
|
# generated using pymatgen
data_IBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44615700
_cell_length_b 7.44615700
_cell_length_c 4.85643700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IBr2
_chemical_formula_sum 'I2 Br4'
_cell_volume 269.26638333
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.00000000 0.00000000 0.00000000 1
I I1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.25182100 0.25182100 0.00000000 1
Br Br3 1 0.74817900 0.74817900 0.00000000 1
Br Br4 1 0.24817900 0.75182100 0.50000000 1
Br Br5 1 0.75182100 0.24817900 0.50000000 1
|
# generated using pymatgen
data_IBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44615700
_cell_length_b 7.44615700
_cell_length_c 4.85643700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IBr2
_chemical_formula_sum 'I2 Br4'
_cell_volume 269.26638333
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.00000000 0.00000000 0.00000000 1.0
I I1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.25182100 0.25182100 0.00000000 1.0
Br Br3 1 0.74817900 0.74817900 0.00000000 1.0
Br Br4 1 0.75182100 0.24817900 0.50000000 1.0
Br Br5 1 0.24817900 0.75182100 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.4282184999999994,
3.7230785,
3.7230785000000006
],
[
4.856437,
1.8750987018970002,
1.8750987018970007
],
[
4.856437,
5.571058298103002,
5.571058298103002
],
[
2.4282185,
1.8479797981030002,
5.598177201897
],
[
2.4282184999999994,
5.598177201897,
1.8479797981030006
]
] |
[
[
4.856437,
0,
2.973710013655387e-16
],
[
-4.559456167999329e-16,
7.446157,
4.559456167999329e-16
],
[
0,
0,
7.446157
]
] |
[
53,
53,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.29839
| 0
| 0
| 136
| 136
|
[
"Br",
"I"
] |
mp-752467
|
mp-752467
|
NbO2F
|
# generated using pymatgen
data_NbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42385181
_cell_length_b 5.42385181
_cell_length_c 5.66847926
_cell_angle_alpha 60.34872799
_cell_angle_beta 60.34872799
_cell_angle_gamma 61.60409246
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbO2F
_chemical_formula_sum 'Nb2 O4 F2'
_cell_volume 119.91749392
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74808200 0.18851100 0.85803200 1
Nb Nb1 1 0.18851100 0.74808200 0.35803200 1
O O2 1 0.89737200 0.53872000 0.58589200 1
O O3 1 0.04946900 0.96343100 0.60046900 1
O O4 1 0.53872000 0.89737200 0.08589200 1
O O5 1 0.96343100 0.04946900 0.10046900 1
F F6 1 0.46759400 0.38925200 0.59195900 1
F F7 1 0.38925200 0.46759400 0.09195900 1
|
# generated using pymatgen
data_NbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31754401
_cell_length_b 5.55482200
_cell_length_c 5.66847926
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.16719453
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbO2F
_chemical_formula_sum 'Nb4 O8 F4'
_cell_volume 239.83498807
_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 0.03170350 0.22021450 0.85803200 1.0
Nb Nb1 1 0.03170350 0.77978550 0.35803200 1.0
Nb Nb2 1 0.53170350 0.72021450 0.85803200 1.0
Nb Nb3 1 0.53170350 0.27978550 0.35803200 1.0
O O4 1 0.78195400 0.32067400 0.58589200 1.0
O O5 1 0.99355000 0.95698100 0.60046900 1.0
O O6 1 0.28195400 0.17932600 0.08589200 1.0
O O7 1 0.49355000 0.54301900 0.10046900 1.0
O O8 1 0.28195400 0.82067400 0.58589200 1.0
O O9 1 0.49355000 0.45698100 0.60046900 1.0
O O10 1 0.78195400 0.67932600 0.08589200 1.0
O O11 1 0.99355000 0.04301900 0.10046900 1.0
F F12 1 0.57157700 0.96082900 0.59195900 1.0
F F13 1 0.57157700 0.03917100 0.09195900 1.0
F F14 1 0.07157700 0.46082900 0.59195900 1.0
F F15 1 0.07157700 0.53917100 0.09195900 1.0
|
[
[
-0.542351097596208,
1.1306321187008965,
4.6136812191594005
],
[
-1.9568564366408927,
3.6420403757273063,
1.5499328690779093
],
[
0.28500379975682283,
0.4606042961520644,
2.929147905250454
],
[
-0.18693447915109584,
4.266074192478829,
1.7064168576864691
],
[
3.3075266638963305,
2.0702688323754135,
-2.1255429047602705
],
[
0.6069515345925678,
0.16412517544904753,
0.17073852741873438
],
[
3.0816388056661963,
2.389489134516268,
0.6876741162214389
],
[
0.8243919260765047,
2.741095535977322,
-1.0453872725235922
]
] |
[
[
4.78888311547078,
0,
-2.5465205601367438
],
[
-3.0376554451828186,
4.488095803796855,
-0.21866391822274914
],
[
0,
0,
5.579383172819526
]
] |
[
41,
41,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -3.168193
| 2.2316
| 0
| 9
| 9
|
[
"Nb",
"O",
"F"
] |
mp-1222919
|
mp-1222919
|
LaCuGe
|
# generated using pymatgen
data_LaCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26917165
_cell_length_b 4.26917165
_cell_length_c 4.21595900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999456
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuGe
_chemical_formula_sum 'La1 Cu1 Ge1'
_cell_volume 66.54482198
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Cu Cu1 1 0.66666700 0.33333300 0.50000000 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LaCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26917165
_cell_length_b 4.26917165
_cell_length_c 4.21595900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuGe
_chemical_formula_sum 'La1 Cu1 Ge1'
_cell_volume 66.54481836
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
4.215959000000001,
2.464807536457671,
-2.340233919144296e-7
],
[
2.1079795000000003,
1.232403768228836,
2.134585707988304
],
[
2.1079795,
0,
1.290765173671619e-16
]
] |
[
[
4.215959,
0,
2.581530347343238e-16
],
[
1.4155027474441628e-15,
3.6972113046865065,
-2.134586176035088
],
[
0,
0,
4.26917165
]
] |
[
57,
29,
32
] |
[
1,
1,
1
] | -0.642978
| 0
| 0
| 187
| 187
|
[
"Cu",
"Ge",
"La"
] |
mvc-1832
|
mvc-1832
|
YCu7O12
|
# generated using pymatgen
data_YCu7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33383268
_cell_length_b 6.33383268
_cell_length_c 6.33383268
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu7O12
_chemical_formula_sum 'Y1 Cu7 O12'
_cell_volume 195.60406129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.30569300 0.83115900 0.13685200 1
O O9 1 0.69430700 0.16884100 0.86314800 1
O O10 1 0.69430700 0.83115900 0.52546600 1
O O11 1 0.86314800 0.69430700 0.16884100 1
O O12 1 0.83115900 0.13685200 0.30569300 1
O O13 1 0.16884100 0.47453400 0.30569300 1
O O14 1 0.47453400 0.30569300 0.16884100 1
O O15 1 0.16884100 0.86314800 0.69430700 1
O O16 1 0.30569300 0.16884100 0.47453400 1
O O17 1 0.13685200 0.30569300 0.83115900 1
O O18 1 0.83115900 0.52546600 0.69430700 1
O O19 1 0.52546600 0.69430700 0.83115900 1
|
# generated using pymatgen
data_YCu7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31368001
_cell_length_b 7.31368001
_cell_length_c 7.31368001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu7O12
_chemical_formula_sum 'Y2 Cu14 O24'
_cell_volume 391.20812354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu4 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu5 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.80569300 0.50000000 0.33115900 1.0
O O17 1 0.69430700 0.00000000 0.16884100 1.0
O O18 1 0.19430700 0.50000000 0.33115900 1.0
O O19 1 0.16884100 0.69430700 0.00000000 1.0
O O20 1 0.50000000 0.33115900 0.80569300 1.0
O O21 1 0.00000000 0.16884100 0.30569300 1.0
O O22 1 0.16884100 0.30569300 0.00000000 1.0
O O23 1 0.00000000 0.16884100 0.69430700 1.0
O O24 1 0.30569300 0.00000000 0.16884100 1.0
O O25 1 0.33115900 0.80569300 0.50000000 1.0
O O26 1 0.50000000 0.33115900 0.19430700 1.0
O O27 1 0.33115900 0.19430700 0.50000000 1.0
O O28 1 0.30569300 0.00000000 0.83115900 1.0
O O29 1 0.19430700 0.50000000 0.66884100 1.0
O O30 1 0.69430700 0.00000000 0.83115900 1.0
O O31 1 0.66884100 0.19430700 0.50000000 1.0
O O32 1 0.00000000 0.83115900 0.30569300 1.0
O O33 1 0.50000000 0.66884100 0.80569300 1.0
O O34 1 0.66884100 0.80569300 0.50000000 1.0
O O35 1 0.50000000 0.66884100 0.19430700 1.0
O O36 1 0.80569300 0.50000000 0.66884100 1.0
O O37 1 0.83115900 0.30569300 0.00000000 1.0
O O38 1 0.00000000 0.83115900 0.69430700 1.0
O O39 1 0.83115900 0.69430700 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.9857973598651415,
5.17155272724499,
-1.0556387804680383
],
[
-8.881784197001252e-16,
5.17155272724499,
3.16691634
],
[
4.478696039797713,
2.5857763636224944,
3.166916339297944
],
[
1.4928986799325707,
2.585776363622495,
1.0556387797659812
],
[
2.9857973598651424,
5.968094186687823e-17,
2.1112775595319624
],
[
4.478696039797713,
2.5857763636224944,
-7.020561909598655e-10
],
[
1.4928986799325707,
2.585776363622495,
-2.111277560234019
],
[
3.0813100316098683,
3.5906452593952864,
-2.2188091491689304
],
[
-0.0955126717447261,
1.580907467849702,
4.330086708700892
],
[
1.920987376403236,
1.5809074678497024,
-0.5778651135833638
],
[
3.3944097001574063,
2.7174751253745155,
1.5334124461856706
],
[
1.6644476672436221,
4.298382593224218,
0.10753158842500914
],
[
3.641995003034784,
0.8731701340207714,
3.644690006146861
],
[
4.554732355364039,
0.7077373338289312,
-0.10753158939989516
],
[
1.3213496926215185,
0.8731701340207713,
2.003745971106952
],
[
1.0648099834619058,
3.590645259395287,
2.689142673115326
],
[
-0.4086123402922648,
2.454077601870474,
0.5778651133462918
],
[
-0.6561976431696428,
4.298382593224218,
-1.5334124466148986
],
[
-1.5689349954988976,
4.463815393416058,
2.2188091489318578
]
] |
[
[
5.971594719730285,
0,
-2.111277560936075
],
[
-2.9857973598651433,
5.17155272724499,
-2.111277559531963
],
[
0,
0,
6.33383268
]
] |
[
39,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.254276
| 0
| 0
| 204
| 204
|
[
"Cu",
"O",
"Y"
] |
mp-972572
|
mp-972572
|
Sm2PdRh
|
# generated using pymatgen
data_Sm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01704282
_cell_length_b 5.01704282
_cell_length_c 5.01704282
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2PdRh
_chemical_formula_sum 'Sm2 Pd1 Rh1'
_cell_volume 89.29526397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09517000
_cell_length_b 7.09517000
_cell_length_c 7.09517000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2PdRh
_chemical_formula_sum 'Sm8 Pd4 Rh4'
_cell_volume 357.18105575
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.25000000 1.0
Sm Sm7 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.4482955113314393,
1.0240995772244992,
2.50852141
],
[
4.344886533994318,
3.0722987316734978,
7.5255642300000005
],
[
0,
0,
0
],
[
2.8965910226628786,
2.048199154448999,
5.0170428199999995
]
] |
[
[
4.344886533994319,
0,
2.5085214100000006
],
[
1.4482955113314384,
4.096398308897997,
2.50852141
],
[
0,
0,
5.0170428199999995
]
] |
[
62,
62,
46,
45
] |
[
1,
1,
1
] | -0.771179
| 0
| 0.020245
| 225
| 225
|
[
"Pd",
"Rh",
"Sm"
] |
mp-1101118
|
mp-1101118
|
Ti(CrTe2)2
|
# generated using pymatgen
data_Ti(CrTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99607502
_cell_length_b 6.83956063
_cell_length_c 7.31489412
_cell_angle_alpha 116.76988798
_cell_angle_beta 105.93567794
_cell_angle_gamma 90.11582448
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(CrTe2)2
_chemical_formula_sum 'Ti1 Cr2 Te4'
_cell_volume 169.78981121
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.24962200 0.21804300 0.50049400 1
Cr Cr1 1 0.49351200 0.49424000 0.98749600 1
Cr Cr2 1 0.75586400 0.78455000 0.50963500 1
Te Te3 1 0.13068700 0.47197900 0.26205800 1
Te Te4 1 0.38874600 0.04278300 0.77583600 1
Te Te5 1 0.61384400 0.95123300 0.22900700 1
Te Te6 1 0.86772400 0.53717100 0.73547300 1
|
# generated using pymatgen
data_Ti(CrTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.06758838
_cell_length_b 3.99607502
_cell_length_c 6.83956063
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.96828958
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(CrTe2)2
_chemical_formula_sum 'Ti2 Cr4 Te8'
_cell_volume 339.58158619
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25037800 0.50000000 0.78195700 1.0
Ti Ti1 1 0.75037800 0.00000000 0.78195700 1.0
Cr Cr2 1 0.00687700 0.50000000 0.50576000 1.0
Cr Cr3 1 0.24580750 0.00000000 0.21545000 1.0
Cr Cr4 1 0.50687700 0.00000000 0.50576000 1.0
Cr Cr5 1 0.74580750 0.50000000 0.21545000 1.0
Te Te6 1 0.36959600 0.50000000 0.52802100 1.0
Te Te7 1 0.11270700 0.50000000 0.95721700 1.0
Te Te8 1 0.38612150 0.00000000 0.04876700 1.0
Te Te9 1 0.13288850 0.00000000 0.46282900 1.0
Te Te10 1 0.86959600 0.00000000 0.52802100 1.0
Te Te11 1 0.61270700 0.00000000 0.95721700 1.0
Te Te12 1 0.88612150 0.50000000 0.04876700 1.0
Te Te13 1 0.63288850 0.50000000 0.46282900 1.0
|
[
[
0.7774227328330785,
1.317137006182138,
4.597509315747612
],
[
1.475050243445283,
2.9855661219826364,
2.155677801291987
],
[
2.2246779608122726,
4.739247938251612,
6.8280099350491055
],
[
0.09975342623176638,
2.8510936239220674,
6.995232359542139
],
[
1.4517940788668338,
0.2584401816865958,
2.19134835364017
],
[
1.5484835817795501,
5.746133495694215,
9.243702859670831
],
[
2.8754762427511036,
3.2449003304296182,
4.536631554153148
]
] |
[
[
3.8454744782662624,
0,
1.086711370360511
],
[
-0.859000933203704,
6.040721353962925,
3.0905327262427567
],
[
0,
0,
7.309251207421693
]
] |
[
22,
24,
24,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.580458
| 0
| 0.060416
| 8
| 8
|
[
"Cr",
"Te",
"Ti"
] |
mp-1025927
|
mp-1025927
|
Te2Mo3(SeS)2
|
# generated using pymatgen
data_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34935344
_cell_length_b 3.34935344
_cell_length_c 30.95988300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3(SeS)2
_chemical_formula_sum 'Te2 Mo3 Se2 S2'
_cell_volume 300.78207286
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.40810400 1
Te Te1 1 0.33333300 0.66666700 0.28573000 1
Mo Mo2 1 0.33333300 0.66666700 0.11564900 1
Mo Mo3 1 0.33333300 0.66666700 0.57838900 1
Mo Mo4 1 0.66666700 0.33333300 0.34697400 1
Se Se5 1 0.66666700 0.33333300 0.52452200 1
Se Se6 1 0.66666700 0.33333300 0.63219400 1
S S7 1 0.66666700 0.33333300 0.06670300 1
S S8 1 0.66666700 0.33333300 0.16457700 1
|
# generated using pymatgen
data_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34935344
_cell_length_b 3.34935344
_cell_length_c 30.95988300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3(SeS)2
_chemical_formula_sum 'Te2 Mo3 Se2 S2'
_cell_volume 300.78203971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.40810400 1.0
Te Te1 1 0.33333333 0.66666667 0.28573000 1.0
Mo Mo2 1 0.33333333 0.66666667 0.11564900 1.0
Mo Mo3 1 0.33333333 0.66666667 0.57838900 1.0
Mo Mo4 1 0.66666667 0.33333333 0.34697400 1.0
Se Se5 1 0.66666667 0.33333333 0.52452200 1.0
Se Se6 1 0.66666667 0.33333333 0.63219400 1.0
S S7 1 0.66666667 0.33333333 0.06670300 1.0
S S8 1 0.66666667 0.33333333 0.16457700 1.0
|
[
[
1.674677001477546,
0.966875000927214,
18.325030908168
],
[
1.674677001477546,
0.966875000927214,
22.11371563041
],
[
1.674677001477546,
0.966875000927214,
27.379403490933
],
[
1.674677001477546,
0.966875000927214,
13.053027231513
],
[
-1.0861442857318418e-15,
1.933750001854428,
20.217608555957998
],
[
-1.0861442857318418e-15,
1.933750001854428,
14.720743249073996
],
[
-1.0861442857318418e-15,
1.933750001854428,
11.387230726698
],
[
-1.0861442857318418e-15,
1.933750001854428,
28.894765924251004
],
[
-1.0861442857318418e-15,
1.933750001854428,
25.864598335509
]
] |
[
[
3.349354002955093,
0,
9.487947692867523e-16
],
[
-1.674677001477548,
2.900625002781642,
2.050887484754588e-16
],
[
0,
0,
30.959883
]
] |
[
52,
52,
42,
42,
42,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.862257
| 0
| 0.053073
| 156
| 156
|
[
"Mo",
"S",
"Se",
"Te"
] |
mp-1183940
|
mp-1183940
|
Cs3K
|
# generated using pymatgen
data_Cs3K
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65255814
_cell_length_b 10.65255814
_cell_length_c 8.52752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000084
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3K
_chemical_formula_sum 'Cs6 K2'
_cell_volume 838.03394077
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83092300 0.16907700 0.75000000 1
Cs Cs1 1 0.33815400 0.16907700 0.75000000 1
Cs Cs2 1 0.83092300 0.66184600 0.75000000 1
Cs Cs3 1 0.16907700 0.83092300 0.25000000 1
Cs Cs4 1 0.66184600 0.83092300 0.25000000 1
Cs Cs5 1 0.16907700 0.33815400 0.25000000 1
K K6 1 0.66666700 0.33333300 0.25000000 1
K K7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Cs3K
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65255814
_cell_length_b 10.65255814
_cell_length_c 8.52752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3K
_chemical_formula_sum 'Cs6 K2'
_cell_volume 838.03394856
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83092300 0.16907700 0.75000000 1.0
Cs Cs1 1 0.33815400 0.16907700 0.75000000 1.0
Cs Cs2 1 0.83092300 0.66184600 0.75000000 1.0
Cs Cs3 1 0.16907700 0.83092300 0.25000000 1.0
Cs Cs4 1 0.66184600 0.83092300 0.25000000 1.0
Cs Cs5 1 0.16907700 0.33815400 0.25000000 1.0
K K6 1 0.66666667 0.33333333 0.25000000 1.0
K K7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
2.1318820000000005,
1.5598005695221895,
2.701653881823039
],
[
2.1318820000000023,
6.105784747399006,
5.326279159515479
],
[
2.1318820000000005,
1.5598005695221884,
7.950904303912701
],
[
6.395646000000003,
7.6655853169211925,
2.6246253234281793
],
[
6.395646000000001,
3.119601139044375,
4.573574031420613e-8
],
[
6.395646000000003,
7.6655853169211925,
-2.62462509866148
],
[
6.395646000000001,
3.07512862881446,
5.32627911508374
],
[
2.1318820000000023,
6.15025725762892,
9.016748009992381e-8
]
] |
[
[
8.527528,
0,
5.221604934919716e-16
],
[
3.532002364035957e-15,
9.225385886443378,
-5.326278934748779
],
[
0,
0,
10.65255814
]
] |
[
55,
55,
55,
55,
55,
55,
19,
19
] |
[
1,
1,
1
] | 0.057945
| 0
| 0.057945
| 194
| 194
|
[
"Cs",
"K"
] |
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