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-1683
|
mp-1683
|
ZrSe3
|
# generated using pymatgen
data_ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78810200
_cell_length_b 5.48496700
_cell_length_c 10.15612659
_cell_angle_alpha 82.69718036
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSe3
_chemical_formula_sum 'Zr2 Se6'
_cell_volume 209.30832747
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.71504400 0.64797400 1
Zr Zr1 1 0.25000000 0.28495600 0.35202600 1
Se Se2 1 0.25000000 0.89290600 0.81095100 1
Se Se3 1 0.75000000 0.10709400 0.18904900 1
Se Se4 1 0.25000000 0.45949200 0.81033500 1
Se Se5 1 0.75000000 0.54050800 0.18966500 1
Se Se6 1 0.25000000 0.76218800 0.44883900 1
Se Se7 1 0.75000000 0.23781200 0.55116100 1
|
# generated using pymatgen
data_ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48496700
_cell_length_b 3.78810200
_cell_length_c 10.15612659
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.30281964
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSe3
_chemical_formula_sum 'Zr2 Se6'
_cell_volume 209.30832754
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71504400 0.75000000 0.35202600 1.0
Zr Zr1 1 0.28495600 0.25000000 0.64797400 1.0
Se Se2 1 0.89290600 0.25000000 0.18904900 1.0
Se Se3 1 0.10709400 0.75000000 0.81095100 1.0
Se Se4 1 0.45949200 0.25000000 0.18966500 1.0
Se Se5 1 0.54050800 0.75000000 0.81033500 1.0
Se Se6 1 0.76218800 0.25000000 0.55116100 1.0
Se Se7 1 0.23781200 0.75000000 0.44883900 1.0
|
[
[
0.9470255000000003,
1.5502957035685812,
6.382230965483221
],
[
2.8410764999999993,
3.8901782768655253,
3.076682702011414
],
[
2.8410765,
0.5826421204606103,
8.161453693564301
],
[
0.9470255000000001,
4.857831859973496,
1.2974599739303343
],
[
2.8410765,
2.940619710216478,
7.85301567799012
],
[
0.9470255000000003,
2.4998542702176283,
1.6058979895045147
],
[
2.8410765,
1.2938099982349958,
4.392660103002164
],
[
0.9470255000000002,
4.146663982199111,
5.06625356449247
]
] |
[
[
3.788102,
0,
2.3195434945718433e-16
],
[
-3.331329522991544e-16,
5.440473980434106,
-0.6972129225053652
],
[
0,
0,
10.15612659
]
] |
[
40,
40,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.402092
| 0.557
| 0
| 11
| 11
|
[
"Zr",
"Se"
] |
mp-1079756
|
mp-1079756
|
PrMgAg
|
# generated using pymatgen
data_PrMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84320048
_cell_length_b 7.84320048
_cell_length_c 4.33346000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000404
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgAg
_chemical_formula_sum 'Pr3 Mg3 Ag3'
_cell_volume 230.86177921
_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
Pr Pr0 1 0.41436600 0.41436600 0.50000000 1
Pr Pr1 1 0.58563400 0.00000000 0.50000000 1
Pr Pr2 1 0.00000000 0.58563400 0.50000000 1
Mg Mg3 1 0.75853900 0.75853900 0.00000000 1
Mg Mg4 1 0.24146100 0.00000000 0.00000000 1
Mg Mg5 1 0.00000000 0.24146100 0.00000000 1
Ag Ag6 1 0.66666700 0.33333300 0.00000000 1
Ag Ag7 1 0.33333300 0.66666700 0.00000000 1
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84320048
_cell_length_b 7.84320048
_cell_length_c 4.33346000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMgAg
_chemical_formula_sum 'Pr3 Mg3 Ag3'
_cell_volume 230.86178867
_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
Pr Pr0 1 0.41436600 0.41436600 0.50000000 1.0
Pr Pr1 1 0.58563400 0.00000000 0.50000000 1.0
Pr Pr2 1 0.00000000 0.58563400 0.50000000 1.0
Mg Mg3 1 0.75853900 0.75853900 0.00000000 1.0
Mg Mg4 1 0.24146100 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.24146100 0.00000000 1.0
Ag Ag6 1 0.66666667 0.33333333 0.00000000 1.0
Ag Ag7 1 0.33333333 0.66666667 0.00000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.166730000000001,
3.9778665812018428,
5.546578325532396
],
[
2.1667300000000003,
2.8145440049353065,
1.6249780035050052
],
[
2.166730000000002,
6.792410586137148,
0.67164510884604
],
[
4.3334600000000005,
1.640102252539263,
6.896287080095107
],
[
4.333460000000001,
5.152308333597887,
2.9746870877453335
],
[
4.33346,
1.9290207682336614e-20,
1.8938270311012804
],
[
4.3334600000000005,
2.264136862045717,
3.9216003996472404
],
[
4.333460000000001,
4.5282737240914335,
3.1929447945161133e-7
],
[
2.16673,
0,
1.3267394795582722e-16
]
] |
[
[
4.33346,
0,
2.6534789591165445e-16
],
[
2.600521056034474e-15,
6.792410586137149,
-3.9215997610582805
],
[
0,
0,
7.84320048
]
] |
[
59,
59,
59,
12,
12,
12,
47,
47,
47
] |
[
1,
1,
1
] | -0.258144
| 0
| 0
| 189
| 189
|
[
"Ag",
"Mg",
"Pr"
] |
mp-555574
|
mp-555574
|
Dy2O3
|
# generated using pymatgen
data_Dy2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25298585
_cell_length_b 7.25298585
_cell_length_c 8.66399353
_cell_angle_alpha 79.95925118
_cell_angle_beta 79.95925118
_cell_angle_gamma 27.97988967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2O3
_chemical_formula_sum 'Dy6 O9'
_cell_volume 210.35274017
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.36521800 0.36521800 0.48816200 1
Dy Dy1 1 0.30839300 0.30839300 0.13759600 1
Dy Dy2 1 0.96786700 0.96786700 0.81387600 1
Dy Dy3 1 0.63478200 0.63478200 0.51183800 1
Dy Dy4 1 0.69160700 0.69160700 0.86240400 1
Dy Dy5 1 0.03213300 0.03213300 0.18612400 1
O O6 1 0.12796800 0.12796800 0.71784800 1
O O7 1 0.20588000 0.20588000 0.37688900 1
O O8 1 0.87203200 0.87203200 0.28215200 1
O O9 1 0.79412000 0.79412000 0.62311100 1
O O10 1 0.50000000 0.50000000 0.00000000 1
O O11 1 0.52881300 0.52881300 0.34305900 1
O O12 1 0.47118700 0.47118700 0.65694100 1
O O13 1 0.82530500 0.82530500 0.96985800 1
O O14 1 0.17469500 0.17469500 0.03014200 1
|
# generated using pymatgen
data_Dy2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.07569800
_cell_length_b 3.50684200
_cell_length_c 8.66399353
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.35101131
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2O3
_chemical_formula_sum 'Dy12 O18'
_cell_volume 420.70548035
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.86521800 0.50000000 0.51183800 1.0
Dy Dy1 1 0.80839300 0.50000000 0.86240400 1.0
Dy Dy2 1 0.96786700 0.00000000 0.18612400 1.0
Dy Dy3 1 0.63478200 0.00000000 0.48816200 1.0
Dy Dy4 1 0.69160700 0.00000000 0.13759600 1.0
Dy Dy5 1 0.53213300 0.50000000 0.81387600 1.0
Dy Dy6 1 0.36521800 0.00000000 0.51183800 1.0
Dy Dy7 1 0.30839300 0.00000000 0.86240400 1.0
Dy Dy8 1 0.46786700 0.50000000 0.18612400 1.0
Dy Dy9 1 0.13478200 0.50000000 0.48816200 1.0
Dy Dy10 1 0.19160700 0.50000000 0.13759600 1.0
Dy Dy11 1 0.03213300 0.00000000 0.81387600 1.0
O O12 1 0.62796800 0.50000000 0.28215200 1.0
O O13 1 0.70588000 0.50000000 0.62311100 1.0
O O14 1 0.87203200 0.00000000 0.71784800 1.0
O O15 1 0.79412000 0.00000000 0.37688900 1.0
O O16 1 0.00000000 0.50000000 0.00000000 1.0
O O17 1 0.52881300 0.00000000 0.65694100 1.0
O O18 1 0.97118700 0.50000000 0.34305900 1.0
O O19 1 0.82530500 0.00000000 0.03014200 1.0
O O20 1 0.67469500 0.50000000 0.96985800 1.0
O O21 1 0.12796800 0.00000000 0.28215200 1.0
O O22 1 0.20588000 0.00000000 0.62311100 1.0
O O23 1 0.37203200 0.50000000 0.71784800 1.0
O O24 1 0.29412000 0.50000000 0.37688900 1.0
O O25 1 0.50000000 0.00000000 0.00000000 1.0
O O26 1 0.02881300 0.50000000 0.65694100 1.0
O O27 1 0.47118700 0.00000000 0.34305900 1.0
O O28 1 0.32530500 0.50000000 0.03014200 1.0
O O29 1 0.17469500 0.00000000 0.96985800 1.0
|
[
[
1.7534210001069404,
1.8662754677940694,
3.888555948533668
],
[
1.75342100010694,
2.6531097888265367,
0.7075385782721614
],
[
-1.3468017876768805e-16,
0.4449335193618344,
6.970148993649096
],
[
-1.506257516107343e-15,
5.057035759944314,
3.5108901602298466
],
[
-1.1220330057628966e-15,
4.270201438911846,
6.691907530491353
],
[
1.7534210001069392,
6.478377708376547,
0.4292971151144183
],
[
1.7534210001069395,
5.151386645355932,
5.278526215088537
],
[
1.7534210001069397,
4.072568596604826,
2.5215064824600195
],
[
-5.080078536047726e-16,
1.77192458238245,
2.1209198936749787
],
[
-8.683764471718904e-16,
2.850742631133557,
4.877939626303495
],
[
1.753421000106941,
0,
8.66399353
],
[
-2.3788648248674115e-15,
6.52434849492873,
1.780584344867958
],
[
1.7534210001069408,
0.39896273280965244,
5.6188617638955565
],
[
-1.0802352696355325e-15,
2.4189357098595137,
7.9610232135129255
],
[
1.75342100010694,
4.504375517878869,
-0.5615771047494104
]
] |
[
[
3.506842000213882,
0,
2.1473214153387162e-16
],
[
-1.753421000106943,
6.923311227738382,
-1.2645474212364862
],
[
0,
0,
8.66399353
]
] |
[
66,
66,
66,
66,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.966734
| 4.0275
| 0.042947
| 12
| 12
|
[
"Dy",
"O"
] |
mp-1225290
|
mp-1225290
|
Fe(Mo3Se4)2
|
# generated using pymatgen
data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84307400
_cell_length_b 6.86545950
_cell_length_c 6.87016436
_cell_angle_alpha 93.49192629
_cell_angle_beta 90.48763385
_cell_angle_gamma 93.87402557
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(Mo3Se4)2
_chemical_formula_sum 'Fe1 Mo6 Se8'
_cell_volume 321.40491069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49396200 0.87372000 0.95436900 1
Mo Mo1 1 0.44486400 0.76882500 0.58400800 1
Mo Mo2 1 0.55045500 0.24127900 0.41797900 1
Mo Mo3 1 0.76048100 0.58567900 0.44739300 1
Mo Mo4 1 0.23510500 0.41930400 0.54596000 1
Mo Mo5 1 0.57789900 0.46519300 0.77158700 1
Mo Mo6 1 0.42081200 0.54597500 0.23389800 1
Se Se7 1 0.86609800 0.27899100 0.62473200 1
Se Se8 1 0.13155300 0.73005700 0.37666100 1
Se Se9 1 0.24288000 0.61348100 0.88551300 1
Se Se10 1 0.73679100 0.37545900 0.12225600 1
Se Se11 1 0.78692900 0.79498700 0.77898700 1
Se Se12 1 0.22887200 0.21282400 0.22062800 1
Se Se13 1 0.64085400 0.88184400 0.27964700 1
Se Se14 1 0.37014300 0.13048200 0.73568300 1
|
# generated using pymatgen
data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84307400
_cell_length_b 6.86545950
_cell_length_c 6.87016436
_cell_angle_alpha 93.49192629
_cell_angle_beta 90.48763385
_cell_angle_gamma 93.87402557
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(Mo3Se4)2
_chemical_formula_sum 'Fe1 Mo6 Se8'
_cell_volume 321.40491062
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49396200 0.87372000 0.95436900 1.0
Mo Mo1 1 0.44486400 0.76882500 0.58400800 1.0
Mo Mo2 1 0.55045500 0.24127900 0.41797900 1.0
Mo Mo3 1 0.76048100 0.58567900 0.44739300 1.0
Mo Mo4 1 0.23510500 0.41930400 0.54596000 1.0
Mo Mo5 1 0.57789900 0.46519300 0.77158700 1.0
Mo Mo6 1 0.42081200 0.54597500 0.23389800 1.0
Se Se7 1 0.86609800 0.27899100 0.62473200 1.0
Se Se8 1 0.13155300 0.73005700 0.37666100 1.0
Se Se9 1 0.24288000 0.61348100 0.88551300 1.0
Se Se10 1 0.73679100 0.37545900 0.12225600 1.0
Se Se11 1 0.78692900 0.79498700 0.77898700 1.0
Se Se12 1 0.22887200 0.21282400 0.22062800 1.0
Se Se13 1 0.64085400 0.88184400 0.27964700 1.0
Se Se14 1 0.37014300 0.13048200 0.73568300 1.0
|
[
[
2.9716959772970886,
5.973407604253449,
6.162548500251266
],
[
2.684757629696643,
5.256266425559856,
3.664829958677057
],
[
3.6538876124720234,
1.6495648644264382,
2.738632854700684
],
[
4.930077239713963,
4.004142508185179,
2.7844655460634438
],
[
1.4127887295523465,
2.866677771018047,
3.5618061189606776
],
[
3.7370187350218513,
3.180409517517597,
5.0727475878567
],
[
2.6243400314136927,
3.732696077384375,
1.3541045893385615
],
[
5.79615019344462,
1.9073924837685685,
4.124907400151793
],
[
0.5589461220166398,
4.99121919532397,
2.2747802988578565
],
[
1.375228174233162,
4.1942179078709545,
5.812941046716897
],
[
4.866233144343281,
2.566920347119667,
0.6400063396662031
],
[
5.0132201428684136,
5.43512955075154,
4.973506141859756
],
[
1.4666516744239488,
1.4550250652012497,
1.413426623760366
],
[
3.973055023345193,
6.028949383515632,
1.5151454177295798
],
[
2.4718334251600393,
0.8920731710596054,
4.978143767777055
]
] |
[
[
6.842826165909399,
0,
-0.05823944214771213
],
[
-0.46742677433027735,
6.83675274029832,
-0.4181606447321865
],
[
0,
0,
6.87016436
]
] |
[
26,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.718738
| 0
| 0.071932
| 1
| 1
|
[
"Fe",
"Mo",
"Se"
] |
mp-21428
|
mp-21428
|
Th2In
|
# generated using pymatgen
data_Th2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30646217
_cell_length_b 6.30646217
_cell_length_c 6.30646217
_cell_angle_alpha 103.18662071
_cell_angle_beta 103.18662071
_cell_angle_gamma 122.93948628
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2In
_chemical_formula_sum 'Th4 In2'
_cell_volume 184.93547219
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65274200 0.15274200 0.80548300 1
Th Th1 1 0.84725800 0.65274200 0.50000000 1
Th Th2 1 0.15274200 0.34725800 0.50000000 1
Th Th3 1 0.34725800 0.84725800 0.19451700 1
In In4 1 0.75000000 0.75000000 0.00000000 1
In In5 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Th2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83564400
_cell_length_b 7.83564400
_cell_length_c 6.02422000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2In
_chemical_formula_sum 'Th8 In4'
_cell_volume 369.87094447
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.15274150 0.65274150 0.00000000 1.0
Th Th1 1 0.15274150 0.34725850 0.50000000 1.0
Th Th2 1 0.84725850 0.65274150 0.50000000 1.0
Th Th3 1 0.84725850 0.34725850 0.00000000 1.0
Th Th4 1 0.65274150 0.15274150 0.50000000 1.0
Th Th5 1 0.65274150 0.84725850 0.00000000 1.0
Th Th6 1 0.34725850 0.15274150 0.00000000 1.0
Th Th7 1 0.34725850 0.84725850 0.50000000 1.0
In In8 1 0.00000000 0.00000000 0.25000000 1.0
In In9 1 0.00000000 0.00000000 0.75000000 1.0
In In10 1 0.50000000 0.50000000 0.75000000 1.0
In In11 1 0.50000000 0.50000000 0.25000000 1.0
|
[
[
3.969504331662863,
4.462888919205048,
5.3112110568638045
],
[
2.131580063744497,
2.7703185040559815,
2.385519249397055
],
[
5.807423306238071,
2.770318504055981,
8.236899986659294
],
[
3.9694990383197033,
1.0777480889069155,
5.311208179192546
],
[
3.9695016844394955,
8.951099474713981e-16,
2.1579785327282015
],
[
1.3231672281464983,
2.1459535586943787e-16,
7.025788347576067
]
] |
[
[
5.292668912585994,
0,
2.877304710304268
],
[
2.646334457396573,
5.540637008111963,
1.4386523557520825
],
[
0,
0,
6.30646217
]
] |
[
90,
90,
90,
90,
49,
49
] |
[
1,
1,
1
] | -0.17574
| 0
| 0.030067
| 140
| 140
|
[
"In",
"Th"
] |
mp-1208220
|
mp-1208220
|
Ti5Sn3Au
|
# generated using pymatgen
data_Ti5Sn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31992936
_cell_length_b 8.31992936
_cell_length_c 5.65634200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999492
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Sn3Au
_chemical_formula_sum 'Ti10 Sn6 Au2'
_cell_volume 339.08266852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28176900 0.00000000 0.75000000 1
Ti Ti1 1 0.71823100 0.00000000 0.25000000 1
Ti Ti2 1 0.00000000 0.28176900 0.75000000 1
Ti Ti3 1 0.00000000 0.71823100 0.25000000 1
Ti Ti4 1 0.71823100 0.71823100 0.75000000 1
Ti Ti5 1 0.28176900 0.28176900 0.25000000 1
Ti Ti6 1 0.33333300 0.66666700 0.50000000 1
Ti Ti7 1 0.66666700 0.33333300 0.50000000 1
Ti Ti8 1 0.66666700 0.33333300 0.00000000 1
Ti Ti9 1 0.33333300 0.66666700 0.00000000 1
Sn Sn10 1 0.61800400 0.00000000 0.75000000 1
Sn Sn11 1 0.38199600 0.00000000 0.25000000 1
Sn Sn12 1 0.00000000 0.61800400 0.75000000 1
Sn Sn13 1 0.00000000 0.38199600 0.25000000 1
Sn Sn14 1 0.38199600 0.38199600 0.75000000 1
Sn Sn15 1 0.61800400 0.61800400 0.25000000 1
Au Au16 1 0.00000000 0.00000000 0.50000000 1
Au Au17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti5Sn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31992936
_cell_length_b 8.31992936
_cell_length_c 5.65634200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5Sn3Au
_chemical_formula_sum 'Ti10 Sn6 Au2'
_cell_volume 339.08265107
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28176900 0.00000000 0.75000000 1.0
Ti Ti1 1 0.71823100 0.00000000 0.25000000 1.0
Ti Ti2 1 0.00000000 0.28176900 0.75000000 1.0
Ti Ti3 1 0.00000000 0.71823100 0.25000000 1.0
Ti Ti4 1 0.71823100 0.71823100 0.75000000 1.0
Ti Ti5 1 0.28176900 0.28176900 0.25000000 1.0
Ti Ti6 1 0.33333333 0.66666667 0.50000000 1.0
Ti Ti7 1 0.66666667 0.33333333 0.50000000 1.0
Ti Ti8 1 0.66666667 0.33333333 0.00000000 1.0
Ti Ti9 1 0.33333333 0.66666667 0.00000000 1.0
Sn Sn10 1 0.61800400 0.00000000 0.75000000 1.0
Sn Sn11 1 0.38199600 0.00000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.61800400 0.75000000 1.0
Sn Sn13 1 0.00000000 0.38199600 0.25000000 1.0
Sn Sn14 1 0.38199600 0.38199600 0.75000000 1.0
Sn Sn15 1 0.61800400 0.61800400 0.25000000 1.0
Au Au16 1 0.00000000 0.00000000 0.50000000 1.0
Au Au17 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.414085500000002,
5.175048674038772,
2.987815133247172
],
[
4.242256500000001,
2.030221878247014,
1.1721489079139205
],
[
1.4140855,
2.118880580054112e-16,
2.3442981758378396
],
[
4.2422565,
6.133688687182739e-16,
5.975631184162159
],
[
1.4140855000000017,
2.030221878247014,
-1.1721492679239205
],
[
4.242256500000002,
5.175048674038773,
-2.9878160509149887
],
[
2.828171000000002,
4.803513701523857,
-4.2589260635495216e-7
],
[
2.828171000000001,
2.401756850761928,
4.1599644670536975
],
[
5.656342000000001,
2.401756850761928,
4.1599644670536975
],
[
5.656342000000002,
4.803513701523857,
-4.2589260635495216e-7
],
[
1.4140855000000012,
2.752384529890961,
1.5890896238673726
],
[
4.242256500000002,
4.452886022394825,
2.5708744172937186
],
[
1.4140855,
6.071792140878268e-16,
5.1417496241974385
],
[
4.2422565,
3.9600600509991547e-16,
3.1781797358025594
],
[
1.4140855000000019,
4.452886022394825,
-2.5708752069037213
],
[
4.242256500000001,
2.752384529890961,
-1.589090111935187
],
[
2.828171,
0,
1.7317552812956847e-16
],
[
0,
0,
0
]
] |
[
[
5.656342,
0,
3.4635105625913694e-16
],
[
2.7585873303781454e-15,
7.205270552285786,
-4.15996531883891
],
[
0,
0,
8.31992936
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50,
50,
50,
79,
79
] |
[
1,
1,
1
] | -0.368967
| 0
| 0.011265
| 193
| 193
|
[
"Au",
"Sn",
"Ti"
] |
mp-10686
|
mp-10686
|
Li2CdGe
|
# generated using pymatgen
data_Li2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56201961
_cell_length_b 4.56201961
_cell_length_c 4.56201961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdGe
_chemical_formula_sum 'Li2 Cd1 Ge1'
_cell_volume 67.13615187
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45167000
_cell_length_b 6.45167000
_cell_length_c 6.45167000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CdGe
_chemical_formula_sum 'Li8 Cd4 Ge4'
_cell_volume 268.54460803
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3169416249409251,
0.9312183534225579,
2.2810098049999996
],
[
3.950824874822777,
2.7936550602676786,
6.843029415000001
],
[
0,
0,
0
],
[
2.633883249881851,
1.8624367068451186,
4.56201961
]
] |
[
[
3.950824874822777,
0,
2.2810098050000005
],
[
1.3169416249409258,
3.724873413690238,
2.2810098050000005
],
[
0,
0,
4.56201961
]
] |
[
3,
3,
48,
32
] |
[
1,
1,
1
] | -0.257562
| 0
| 0.012116
| 225
| 225
|
[
"Li",
"Cd",
"Ge"
] |
mp-1224440
|
mp-1224440
|
HfCrCuSe4
|
# generated using pymatgen
data_HfCrCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58106220
_cell_length_b 7.58106220
_cell_length_c 7.58106220
_cell_angle_alpha 120.44628554
_cell_angle_beta 119.41915702
_cell_angle_gamma 90.11886666
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrCuSe4
_chemical_formula_sum 'Hf2 Cr2 Cu2 Se8'
_cell_volume 308.36997144
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.00000000 1
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Cr Cr3 1 0.00000000 0.50000000 0.50000000 1
Cu Cu4 1 0.62702800 0.87702800 0.75000000 1
Cu Cu5 1 0.37297200 0.12297200 0.25000000 1
Se Se6 1 0.23910700 0.74104500 0.49806200 1
Se Se7 1 0.74298300 0.74104500 0.00193800 1
Se Se8 1 0.75040500 0.73161300 0.48120900 1
Se Se9 1 0.75040500 0.26919600 0.01879100 1
Se Se10 1 0.76089300 0.25895500 0.50193800 1
Se Se11 1 0.25701700 0.25895500 0.99806200 1
Se Se12 1 0.24959500 0.26838700 0.51879100 1
Se Se13 1 0.24959500 0.73080400 0.98120900 1
|
# generated using pymatgen
data_HfCrCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52986600
_cell_length_b 7.64752200
_cell_length_c 10.71011399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrCuSe4
_chemical_formula_sum 'Hf4 Cr4 Cu4 Se16'
_cell_volume 616.73994172
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf1 1 0.75000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.75000000 0.75000000 0.75000000 1.0
Hf Hf3 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.75000000 0.12297200 1.0
Cu Cu9 1 0.00000000 0.25000000 0.87702800 1.0
Cu Cu10 1 0.50000000 0.25000000 0.62297200 1.0
Cu Cu11 1 0.50000000 0.75000000 0.37702800 1.0
Se Se12 1 0.00000000 0.49806200 0.25895500 1.0
Se Se13 1 0.50000000 0.50193800 0.75895500 1.0
Se Se14 1 0.26879150 0.75000000 0.99959550 1.0
Se Se15 1 0.73120850 0.75000000 0.99959550 1.0
Se Se16 1 0.00000000 0.50193800 0.74104500 1.0
Se Se17 1 0.50000000 0.49806200 0.24104500 1.0
Se Se18 1 0.73120850 0.25000000 0.00040450 1.0
Se Se19 1 0.26879150 0.25000000 0.00040450 1.0
Se Se20 1 0.50000000 0.99806200 0.75895500 1.0
Se Se21 1 0.00000000 0.00193800 0.25895500 1.0
Se Se22 1 0.76879150 0.25000000 0.49959550 1.0
Se Se23 1 0.23120850 0.25000000 0.49959550 1.0
Se Se24 1 0.50000000 0.00193800 0.24104500 1.0
Se Se25 1 0.00000000 0.99806200 0.74104500 1.0
Se Se26 1 0.23120850 0.75000000 0.50040450 1.0
Se Se27 1 0.76879150 0.75000000 0.50040450 1.0
|
[
[
7.639177457690803,
3.111873998974024,
13.182459960069204
],
[
4.371343175120783,
3.111873998974024,
3.7316438782357295
],
[
4.371343175120784,
3.111873998974024,
7.522174978227032
],
[
3.2678342825700186,
4.009100001185679e-16,
9.450816081833475
],
[
7.658629060243289,
5.433157737264703,
9.35793261368389
],
[
1.0840572899982783,
0.7905902606833445,
5.6864173427701745
],
[
6.513974494478403,
4.711483038162639,
11.358485450070276
],
[
5.419020002862694,
1.6237322864286596,
5.691113527858956
],
[
3.4137475387024026,
4.665296604269865,
5.690186339222322
],
[
6.435956118239545,
4.665290380521866,
7.419398316517761
],
[
2.228711855763164,
1.51226495978541,
3.68586450638379
],
[
3.323666347378873,
4.600015711519388,
9.353236428595109
],
[
5.328938811539164,
1.5584513936781832,
9.354163617231741
],
[
2.3067302320020224,
1.5584576174261813,
7.624951639936303
]
] |
[
[
6.535668565140039,
0,
3.73950776370174
],
[
2.207017785101527,
6.223747997948048,
3.723779992769719
],
[
0,
0,
7.581062199982605
]
] |
[
72,
72,
24,
24,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.061237
| 0.0793
| 0.026603
| 74
| 74
|
[
"Cr",
"Cu",
"Hf",
"Se"
] |
mp-1174037
|
mp-1174037
|
Li5Co3O8
|
# generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91479400
_cell_length_b 5.01048161
_cell_length_c 5.69598476
_cell_angle_alpha 106.91949152
_cell_angle_beta 89.68936721
_cell_angle_gamma 99.87637159
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Co3O8
_chemical_formula_sum 'Li5 Co3 O8'
_cell_volume 132.05874967
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26372700 0.49683000 0.11997500 1
Li Li1 1 0.74360700 0.49720500 0.36941400 1
Li Li2 1 0.25639300 0.50279500 0.63058600 1
Li Li3 1 0.73627300 0.50317000 0.88002500 1
Li Li4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.00475800 0.99892300 0.24637000 1
Co Co6 1 0.99524200 0.00107700 0.75363000 1
Co Co7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.10286800 0.77673200 0.94660300 1
O O9 1 0.64212800 0.77381400 0.20393500 1
O O10 1 0.12970100 0.78387700 0.44813700 1
O O11 1 0.64625500 0.77856100 0.67902700 1
O O12 1 0.35374500 0.22143900 0.32097300 1
O O13 1 0.87029900 0.21612300 0.55186300 1
O O14 1 0.35787200 0.22618600 0.79606500 1
O O15 1 0.89713200 0.22326800 0.05339700 1
|
# generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91479400
_cell_length_b 5.01048161
_cell_length_c 5.69598476
_cell_angle_alpha 106.91949152
_cell_angle_beta 89.68936721
_cell_angle_gamma 99.87637159
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Co3O8
_chemical_formula_sum 'Li5 Co3 O8'
_cell_volume 132.05874962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26372700 0.49683000 0.11997500 1.0
Li Li1 1 0.74360700 0.49720500 0.36941400 1.0
Li Li2 1 0.25639300 0.50279500 0.63058600 1.0
Li Li3 1 0.73627300 0.50317000 0.88002500 1.0
Li Li4 1 0.50000000 0.00000000 0.00000000 1.0
Co Co5 1 0.00475800 0.99892300 0.24637000 1.0
Co Co6 1 0.99524200 0.00107700 0.75363000 1.0
Co Co7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.10286800 0.77673200 0.94660300 1.0
O O9 1 0.64212800 0.77381400 0.20393500 1.0
O O10 1 0.12970100 0.78387700 0.44813700 1.0
O O11 1 0.64625500 0.77856100 0.67902700 1.0
O O12 1 0.35374500 0.22143900 0.32097300 1.0
O O13 1 0.87029900 0.21612300 0.55186300 1.0
O O14 1 0.35787200 0.22618600 0.79606500 1.0
O O15 1 0.89713200 0.22326800 0.05339700 1.0
|
[
[
4.04163707012236,
2.3437281564169585,
5.756699482121751
],
[
1.683479707194617,
2.34549716806814,
4.323658800579831
],
[
4.082760949742761,
2.371867235081748,
2.857160524035339
],
[
1.7246035868150185,
2.373636246732929,
1.4241198424934187
],
[
2.4573608845031236,
0,
5.709307632176251
],
[
5.741939324918143,
4.712283801687695,
5.775802309482918
],
[
0.02430133201923375,
0.005080601462192429,
1.405017015132252
],
[
2.4573608845031236,
0,
2.861315252176251
],
[
5.070556138932636,
3.6641278875874184,
1.4606751668924316
],
[
2.417758545663344,
3.650362618259027,
5.672276797555055
],
[
4.944763512159159,
3.6978334562479245,
4.309633680133158
],
[
2.4015176490836643,
3.67275594708078,
2.972972061299979
],
[
3.364723007853714,
1.044608456069108,
4.207847263315191
],
[
0.8214771447782199,
1.019530946901963,
2.8711856444820123
],
[
3.348482111274034,
1.0670017848908604,
1.5085425270601152
],
[
0.6956845180047421,
1.053236515562469,
5.720144157722738
]
] |
[
[
4.914721769006247,
0,
0.02664574435250194
],
[
0.8515188879311305,
4.717364403149888,
1.458188820262668
],
[
0,
0,
5.69598476
]
] |
[
3,
3,
3,
3,
3,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.719819
| 0
| 0.054087
| 2
| 2
|
[
"Co",
"Li",
"O"
] |
mp-1519267
|
mp-1519267
|
NaEuNb2O6
|
# generated using pymatgen
data_NaEuNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73260438
_cell_length_b 5.73260438
_cell_length_c 5.73260438
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuNb2O6
_chemical_formula_sum 'Na1 Eu1 Nb2 O6'
_cell_volume 133.21125362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1
Nb Nb2 1 0.25000000 0.25000000 0.25000000 1
Nb Nb3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
O O7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.00000000 0.50000000 0.00000000 1
O O9 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_NaEuNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10712686
_cell_length_b 8.10712686
_cell_length_c 8.10712686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEuNb2O6
_chemical_formula_sum 'Na4 Eu4 Nb8 O24'
_cell_volume 532.84501484
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb8 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb9 1 0.75000000 0.25000000 0.25000000 1.0
Nb Nb10 1 0.75000000 0.75000000 0.25000000 1.0
Nb Nb11 1 0.75000000 0.75000000 0.75000000 1.0
Nb Nb12 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb13 1 0.25000000 0.25000000 0.75000000 1.0
Nb Nb14 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb15 1 0.25000000 0.75000000 0.25000000 1.0
O O16 1 0.00000000 0.25000000 0.25000000 1.0
O O17 1 0.00000000 0.25000000 0.75000000 1.0
O O18 1 0.75000000 0.00000000 0.25000000 1.0
O O19 1 0.75000000 0.00000000 0.75000000 1.0
O O20 1 0.75000000 0.75000000 0.00000000 1.0
O O21 1 0.75000000 0.25000000 0.00000000 1.0
O O22 1 0.00000000 0.75000000 0.75000000 1.0
O O23 1 0.00000000 0.75000000 0.25000000 1.0
O O24 1 0.75000000 0.50000000 0.75000000 1.0
O O25 1 0.75000000 0.50000000 0.25000000 1.0
O O26 1 0.75000000 0.25000000 0.50000000 1.0
O O27 1 0.75000000 0.75000000 0.50000000 1.0
O O28 1 0.50000000 0.25000000 0.75000000 1.0
O O29 1 0.50000000 0.25000000 0.25000000 1.0
O O30 1 0.25000000 0.00000000 0.75000000 1.0
O O31 1 0.25000000 0.00000000 0.25000000 1.0
O O32 1 0.25000000 0.75000000 0.50000000 1.0
O O33 1 0.25000000 0.25000000 0.50000000 1.0
O O34 1 0.50000000 0.75000000 0.25000000 1.0
O O35 1 0.50000000 0.75000000 0.75000000 1.0
O O36 1 0.25000000 0.50000000 0.25000000 1.0
O O37 1 0.25000000 0.50000000 0.75000000 1.0
O O38 1 0.25000000 0.25000000 0.00000000 1.0
O O39 1 0.25000000 0.75000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.3097206819506275,
2.340325938040653,
5.73260438
],
[
4.964581022925941,
3.5104889070609797,
8.59890657
],
[
1.6548603409753133,
1.1701629690203255,
2.8663021899999994
],
[
3.3097206819506275,
2.340325938040653,
2.8663021900000003
],
[
1.6548603409753135,
4.680651876081305,
5.73260438
],
[
0.8274301704876567,
2.3403259380406527,
1.433151095
],
[
4.1371508524382845,
4.680651876081306,
7.165755475
],
[
4.1371508524382845,
4.680651876081306,
4.299453285
],
[
0.8274301704876567,
2.3403259380406527,
4.299453285
]
] |
[
[
4.964581022925941,
0,
2.8663021900000003
],
[
1.6548603409753138,
4.680651876081306,
2.8663021900000003
],
[
0,
0,
5.73260438
]
] |
[
11,
63,
41,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.009045
| 0
| 0
| 225
| 225
|
[
"Eu",
"Na",
"Nb",
"O"
] |
mp-1221772
|
mp-1221772
|
MnCd4S5
|
# generated using pymatgen
data_MnCd4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00118905
_cell_length_b 11.00118905
_cell_length_c 6.76434683
_cell_angle_alpha 89.98621705
_cell_angle_beta 89.98621705
_cell_angle_gamma 141.77697154
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCd4S5
_chemical_formula_sum 'Mn2 Cd8 S10'
_cell_volume 506.52642576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33524400 0.93274400 0.37605500 1
Mn Mn1 1 0.93274400 0.33524400 0.37605500 1
Cd Cd2 1 0.66577600 0.26303900 0.87270700 1
Cd Cd3 1 0.26303900 0.66577600 0.87270700 1
Cd Cd4 1 0.86736100 0.07010200 0.87411100 1
Cd Cd5 1 0.46671300 0.46671300 0.87634500 1
Cd Cd6 1 0.07010200 0.86736100 0.87411100 1
Cd Cd7 1 0.73621200 0.53089100 0.37803600 1
Cd Cd8 1 0.53089100 0.73621200 0.37803600 1
Cd Cd9 1 0.13065100 0.13065100 0.37740400 1
S S10 1 0.66259900 0.25267100 0.49075700 1
S S11 1 0.25267100 0.66259900 0.49075700 1
S S12 1 0.86999700 0.08003900 0.49390000 1
S S13 1 0.46924100 0.46924100 0.49778500 1
S S14 1 0.08003900 0.86999700 0.49390000 1
S S15 1 0.73410300 0.53257900 0.99757000 1
S S16 1 0.33419600 0.93356700 0.01714200 1
S S17 1 0.93356700 0.33419600 0.01714200 1
S S18 1 0.53257900 0.73410300 0.99757000 1
S S19 1 0.13173500 0.13173500 0.99792700 1
|
# generated using pymatgen
data_MnCd4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20375000
_cell_length_b 20.78967600
_cell_length_c 6.76434683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04209720
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCd4S5
_chemical_formula_sum 'Mn4 Cd16 S20'
_cell_volume 1013.05285175
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.63399400 0.29875000 0.62394500 1.0
Mn Mn1 1 0.13399400 0.20125000 0.62394500 1.0
Mn Mn2 1 0.13399400 0.79875000 0.62394500 1.0
Mn Mn3 1 0.63399400 0.70125000 0.62394500 1.0
Cd Cd4 1 0.96440750 0.29863150 0.12729300 1.0
Cd Cd5 1 0.46440750 0.20136850 0.12729300 1.0
Cd Cd6 1 0.96873150 0.10137050 0.12588900 1.0
Cd Cd7 1 0.46671300 0.00000000 0.12365500 1.0
Cd Cd8 1 0.46873150 0.39862950 0.12588900 1.0
Cd Cd9 1 0.13355150 0.39733950 0.62196400 1.0
Cd Cd10 1 0.63355150 0.10266050 0.62196400 1.0
Cd Cd11 1 0.13065100 0.00000000 0.62259600 1.0
Cd Cd12 1 0.46440750 0.79863150 0.12729300 1.0
Cd Cd13 1 0.96440750 0.70136850 0.12729300 1.0
Cd Cd14 1 0.46873150 0.60137050 0.12588900 1.0
Cd Cd15 1 0.96671300 0.50000000 0.12365500 1.0
Cd Cd16 1 0.96873150 0.89862950 0.12588900 1.0
Cd Cd17 1 0.63355150 0.89733950 0.62196400 1.0
Cd Cd18 1 0.13355150 0.60266050 0.62196400 1.0
Cd Cd19 1 0.63065100 0.50000000 0.62259600 1.0
S S20 1 0.95763500 0.29503600 0.50924300 1.0
S S21 1 0.45763500 0.20496400 0.50924300 1.0
S S22 1 0.97501800 0.10502100 0.50610000 1.0
S S23 1 0.46924100 0.00000000 0.50221500 1.0
S S24 1 0.47501800 0.39497900 0.50610000 1.0
S S25 1 0.13334100 0.39923800 0.00243000 1.0
S S26 1 0.63388150 0.29968550 0.98285800 1.0
S S27 1 0.13388150 0.20031450 0.98285800 1.0
S S28 1 0.63334100 0.10076200 0.00243000 1.0
S S29 1 0.13173500 0.00000000 0.00207300 1.0
S S30 1 0.45763500 0.79503600 0.50924300 1.0
S S31 1 0.95763500 0.70496400 0.50924300 1.0
S S32 1 0.47501800 0.60502100 0.50610000 1.0
S S33 1 0.96924100 0.50000000 0.50221500 1.0
S S34 1 0.97501800 0.89497900 0.50610000 1.0
S S35 1 0.63334100 0.89923800 0.00243000 1.0
S S36 1 0.13388150 0.79968550 0.98285800 1.0
S S37 1 0.63388150 0.70031450 0.98285800 1.0
S S38 1 0.13334100 0.60076200 0.00243000 1.0
S S39 1 0.63173500 0.50000000 0.00207300 1.0
|
[
[
4.220898077203091,
0.4577914314690383,
6.732853322787899
],
[
4.223721547898948,
4.524794826002626,
5.9968633704070715
],
[
0.8645364661383195,
5.0162726169688145,
8.308979897127937
],
[
0.8626333429288848,
2.274962581647855,
5.219081658645673
],
[
0.8559510422347469,
6.329536941539738,
4.423820743531948
],
[
0.8389653168978578,
3.6299247519006412,
1.2579926640697425
],
[
0.8521836155845245,
0.9028339133850045,
9.083839382668577
],
[
4.20939685241103,
3.193084343776161,
9.84984952184225
],
[
4.208426613370454,
1.795525843409583,
2.881948053344898
],
[
4.215563243184832,
5.917398048593103,
13.05261729053669
],
[
3.448227656815707,
5.086844485076805,
8.2549454523194
],
[
3.446290552722969,
2.2965874683163623,
5.306305881964534
],
[
3.4277830833662026,
6.261898761236005,
4.481322061324198
],
[
3.3996644327727457,
3.6127174136891242,
1.2526462137864327
],
[
3.42405015740142,
0.8848914515473637,
8.997921212768135
],
[
0.018646148088878434,
3.1815946337678387,
9.886631664738381
],
[
6.648706131687393,
0.45218951716995676,
6.752079478687747
],
[
6.651538443745044,
4.5319282478561345,
5.979335949882728
],
[
0.01769385167295909,
1.8098811742197445,
2.8441426336099984
],
[
0.018125454227654134,
5.910019585530887,
2.0478618318701067
]
] |
[
[
6.764346634280109,
0,
0.0016272167694347873
],
[
0.004725473967960846,
6.806700241897216,
2.358563870073933
],
[
0,
0,
11.001189050000002
]
] |
[
25,
25,
48,
48,
48,
48,
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.865974
| 0.6096
| 0
| 8
| 8
|
[
"Cd",
"Mn",
"S"
] |
mp-755383
|
mp-755383
|
Li3FeP2HO8
|
# generated using pymatgen
data_Li3FeP2HO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09200937
_cell_length_b 6.27159601
_cell_length_c 5.03623905
_cell_angle_alpha 89.81762659
_cell_angle_beta 112.83996913
_cell_angle_gamma 90.95233579
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeP2HO8
_chemical_formula_sum 'Li3 Fe1 P2 H1 O8'
_cell_volume 148.20056415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22614900 0.75688700 0.61958500 1
Li Li1 1 0.99999800 0.49999900 0.00006000 1
Li Li2 1 0.77392500 0.24304300 0.38044000 1
Fe Fe3 1 0.99993200 0.00005000 0.99987100 1
P P4 1 0.35840000 0.24639700 0.64315700 1
P P5 1 0.64149500 0.75361900 0.35683100 1
H H6 1 0.50012700 0.49999700 0.00023500 1
O O7 1 0.24628200 0.05358700 0.76108200 1
O O8 1 0.29565000 0.45640200 0.78369200 1
O O9 1 0.19037700 0.26239800 0.31362500 1
O O10 1 0.31467700 0.76291800 0.27066000 1
O O11 1 0.68538000 0.23716300 0.72929300 1
O O12 1 0.80953400 0.73762200 0.68626800 1
O O13 1 0.70422000 0.54356700 0.21634800 1
O O14 1 0.75385400 0.94635100 0.23885200 1
|
# generated using pymatgen
data_Li3FeP2HO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03623905
_cell_length_b 5.09200937
_cell_length_c 6.27159601
_cell_angle_alpha 90.95233579
_cell_angle_beta 89.81762659
_cell_angle_gamma 112.83996913
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeP2HO8
_chemical_formula_sum 'Li3 Fe1 P2 H1 O8'
_cell_volume 148.20056445
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61958500 0.22614900 0.75688700 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.38041500 0.77385100 0.24311300 1.0
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1.0
P P4 1 0.64315700 0.35840000 0.24639700 1.0
P P5 1 0.35684300 0.64160000 0.75360300 1.0
H H6 1 0.00000000 0.50000000 0.50000000 1.0
O O7 1 0.76108200 0.24628200 0.05358700 1.0
O O8 1 0.78369200 0.29565000 0.45640200 1.0
O O9 1 0.31362500 0.19037700 0.26239800 1.0
O O10 1 0.27066000 0.31467700 0.76291800 1.0
O O11 1 0.72934000 0.68532300 0.23708200 1.0
O O12 1 0.68637500 0.80962300 0.73760200 1.0
O O13 1 0.21630800 0.70435000 0.54359800 1.0
O O14 1 0.23891800 0.75371800 0.94641300 1.0
|
[
[
2.3627776225806967,
1.0611146687372361,
1.5499442604450058
],
[
7.01215515027308,
4.692094798154751,
3.2364659529524045
],
[
4.649703989994292,
3.631336729335374,
4.82275943075886
],
[
1.9767630248237336,
4.691785119278715,
6.3559111457767345
],
[
2.5054247366903395,
1.6816501389589404,
4.76234615877224
],
[
4.50688946744041,
3.009961372465027,
1.6098036190996663
],
[
6.023404879800445,
2.346647988412718,
3.1941704070743318
],
[
1.6899563113827565,
1.1555808022407528,
5.960193384254567
],
[
1.6736509216365345,
1.3872206015156552,
3.4377161224886215
],
[
3.8329631824129473,
0.8932687179257428,
4.6530566921746574
],
[
4.294991690898559,
1.476497267793478,
1.5252060112415737
],
[
2.717818932839578,
3.215874364508032,
4.8465503844030815
],
[
3.1798610819676707,
3.798417867165142,
1.719070876320107
],
[
5.338351993196815,
3.304273607303753,
2.934725471004639
],
[
5.323106123983904,
3.537161506291164,
0.41246684015701773
]
] |
[
[
5.0362135374572095,
0,
0.016030404787090308
],
[
1.976247738123594,
4.692104182363115,
0.0846324026583969
],
[
0,
0,
6.2715960100000006
]
] |
[
3,
3,
3,
26,
15,
15,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.443041
| 4.1774
| 0.034161
| 2
| 2
|
[
"Fe",
"H",
"Li",
"O",
"P"
] |
mp-1220636
|
mp-1220636
|
Nb3Al2Mo3
|
# generated using pymatgen
data_Nb3Al2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09565044
_cell_length_b 5.09565044
_cell_length_c 5.09564994
_cell_angle_alpha 90.23345054
_cell_angle_beta 90.23345054
_cell_angle_gamma 90.23345003
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Al2Mo3
_chemical_formula_sum 'Nb3 Al2 Mo3'
_cell_volume 132.30857619
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.24625000 0.75375000 1
Nb Nb1 1 0.24625000 0.75375000 0.50000000 1
Nb Nb2 1 0.75375000 0.50000000 0.24625000 1
Al Al3 1 0.75189200 0.75189200 0.75189200 1
Al Al4 1 0.24810800 0.24810800 0.24810800 1
Mo Mo5 1 0.00000000 0.24971900 0.75028100 1
Mo Mo6 1 0.24971900 0.75028100 0.00000000 1
Mo Mo7 1 0.75028100 0.00000000 0.24971900 1
|
# generated using pymatgen
data_Nb3Al2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22100385
_cell_length_b 7.22100385
_cell_length_c 8.78989068
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Al2Mo3
_chemical_formula_sum 'Nb9 Al6 Mo9'
_cell_volume 396.92573515
_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
Nb Nb0 1 0.00000000 0.74625000 0.50000000 1.0
Nb Nb1 1 0.74625000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.25375000 0.25375000 0.50000000 1.0
Nb Nb3 1 0.66666667 0.07958333 0.83333333 1.0
Nb Nb4 1 0.41291667 0.33333333 0.83333333 1.0
Nb Nb5 1 0.92041667 0.58708333 0.83333333 1.0
Nb Nb6 1 0.33333333 0.41291667 0.16666667 1.0
Nb Nb7 1 0.07958333 0.66666667 0.16666667 1.0
Nb Nb8 1 0.58708333 0.92041667 0.16666667 1.0
Al Al9 1 0.00000000 0.00000000 0.75189200 1.0
Al Al10 1 0.00000000 0.00000000 0.24810800 1.0
Al Al11 1 0.66666667 0.33333333 0.08522533 1.0
Al Al12 1 0.66666667 0.33333333 0.58144133 1.0
Al Al13 1 0.33333333 0.66666667 0.41855867 1.0
Al Al14 1 0.33333333 0.66666667 0.91477467 1.0
Mo Mo15 1 0.66666667 0.58305233 0.33333333 1.0
Mo Mo16 1 0.91638567 0.33333333 0.33333333 1.0
Mo Mo17 1 0.41694767 0.08361433 0.33333333 1.0
Mo Mo18 1 0.33333333 0.91638567 0.66666667 1.0
Mo Mo19 1 0.58305233 0.66666667 0.66666667 1.0
Mo Mo20 1 0.08361433 0.41694767 0.66666667 1.0
Mo Mo21 1 0.00000000 0.24971900 0.00000000 1.0
Mo Mo22 1 0.24971900 0.00000000 0.00000000 1.0
Mo Mo23 1 0.75028100 0.75028100 0.00000000 1.0
|
[
[
3.851238034163614,
2.547782749484245,
3.8461145178495655
],
[
1.2599270279778856,
1.2547830041209909,
2.54782497
],
[
2.563517341784708,
3.8407824948475002,
1.2495354221504358
],
[
1.2799356821834522,
3.831314934150416,
3.820918825394041
],
[
3.836519253767353,
1.2642505648180742,
1.2747311146059601
],
[
3.823137972848305,
8.543993850153324e-19,
3.838746720197515
],
[
1.2776760101506992,
1.2724595208369125,
5.09564994
],
[
0.01564095295180079,
3.8231059781315775,
1.2569032198024856
]
] |
[
[
5.095608142613641,
0,
0.020762071229812464
],
[
0.020846793337164063,
5.09556549896849,
-0.020762071229811836
],
[
0,
0,
5.09564994
]
] |
[
41,
41,
41,
13,
13,
42,
42,
42
] |
[
1,
1,
1
] | -0.216148
| 0
| 0.024551
| 155
| 155
|
[
"Al",
"Mo",
"Nb"
] |
mp-1112126
|
mp-1112126
|
Cs2RbLaCl6
|
# generated using pymatgen
data_Cs2RbLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38362063
_cell_length_b 8.38362063
_cell_length_c 8.38362063
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbLaCl6
_chemical_formula_sum 'Cs2 Rb1 La1 Cl6'
_cell_volume 416.65812539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
La La3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76581900 0.23418100 0.23418100 1
Cl Cl5 1 0.23418100 0.23418100 0.76581900 1
Cl Cl6 1 0.23418100 0.76581900 0.76581900 1
Cl Cl7 1 0.23418100 0.76581900 0.23418100 1
Cl Cl8 1 0.76581900 0.23418100 0.76581900 1
Cl Cl9 1 0.76581900 0.76581900 0.23418100 1
|
# generated using pymatgen
data_Cs2RbLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.85623000
_cell_length_b 11.85623000
_cell_length_c 11.85623000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbLaCl6
_chemical_formula_sum 'Cs8 Rb4 La4 Cl24'
_cell_volume 1666.63250019
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
La La12 1 0.00000000 0.00000000 0.00000000 1.0
La La13 1 0.00000000 0.50000000 0.50000000 1.0
La La14 1 0.50000000 0.00000000 0.50000000 1.0
La La15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23418100 0.00000000 1.0
Cl Cl17 1 0.73418100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76581900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73418100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26581900 1.0
Cl Cl21 1 0.76581900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73418100 0.50000000 1.0
Cl Cl23 1 0.73418100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26581900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23418100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76581900 1.0
Cl Cl27 1 0.76581900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23418100 0.50000000 1.0
Cl Cl29 1 0.23418100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76581900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23418100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76581900 1.0
Cl Cl33 1 0.26581900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73418100 0.00000000 1.0
Cl Cl35 1 0.23418100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26581900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73418100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26581900 1.0
Cl Cl39 1 0.26581900 0.50000000 0.00000000 1.0
|
[
[
2.4201428137570997,
1.711299395047538,
4.191810315000001
],
[
7.260428441271299,
5.133898185142613,
12.575430944999997
],
[
4.840285627514199,
3.422598790095076,
8.38362063
],
[
0,
0,
0
],
[
3.5536457422940013,
5.2421823656636395,
6.155094977754028
],
[
2.2670058570738054,
1.60301521452651,
8.38362063
],
[
6.126925512734397,
1.60301521452651,
10.61214628224597
],
[
3.5536457422940013,
5.2421823656636395,
10.612146282245968
],
[
6.126925512734397,
1.60301521452651,
6.155094977754029
],
[
7.413565397954594,
5.24218236566364,
8.38362063
]
] |
[
[
7.2604284412713,
0,
4.191810314999999
],
[
2.4201428137570984,
6.845197580190149,
4.191810314999999
],
[
0,
0,
8.38362063
]
] |
[
55,
55,
37,
57,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.512995
| 4.7798
| 0.032817
| 225
| 225
|
[
"Cl",
"Cs",
"La",
"Rb"
] |
mp-504801
|
mp-504801
|
ErHO2
|
# generated using pymatgen
data_ErHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61623600
_cell_length_b 4.30773900
_cell_length_c 5.95160305
_cell_angle_alpha 70.28900898
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErHO2
_chemical_formula_sum 'Er2 H2 O4'
_cell_volume 87.28045536
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.83622500 0.81122100 1
Er Er1 1 0.25000000 0.16377500 0.18877900 1
H H2 1 0.75000000 0.48354300 0.40366300 1
H H3 1 0.25000000 0.51645700 0.59633700 1
O O4 1 0.75000000 0.26742700 0.94665000 1
O O5 1 0.25000000 0.73257300 0.05335000 1
O O6 1 0.75000000 0.24723900 0.43326300 1
O O7 1 0.25000000 0.75276100 0.56673700 1
|
# generated using pymatgen
data_ErHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30773900
_cell_length_b 3.61623600
_cell_length_c 5.95160305
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.71099102
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErHO2
_chemical_formula_sum 'Er2 H2 O4'
_cell_volume 87.28045542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16377500 0.25000000 0.81122100 1.0
Er Er1 1 0.83622500 0.75000000 0.18877900 1.0
H H2 1 0.51645700 0.25000000 0.40366300 1.0
H H3 1 0.48354300 0.75000000 0.59633700 1.0
O O4 1 0.73257300 0.25000000 0.94665000 1.0
O O5 1 0.26742700 0.75000000 0.05335000 1.0
O O6 1 0.75276100 0.25000000 0.43326300 1.0
O O7 1 0.24723900 0.75000000 0.56673700 1.0
|
[
[
0.904059,
0.6641617934982461,
4.590117278075029
],
[
2.7121769999999996,
3.3911689559949374,
-0.09141057824459646
],
[
0.9040590000000003,
2.094403952891001,
1.6520834516526257
],
[
2.7121769999999996,
1.9609267966021822,
2.8466232481778078
],
[
0.9040590000000002,
2.9708258131484695,
4.56973238934973
],
[
2.7121769999999996,
1.0845049363447135,
-0.07102568951929665
],
[
0.9040590000000002,
3.0526948303192385,
1.4849256828021564
],
[
2.7121769999999996,
1.0026359191739451,
3.0137810170282773
]
] |
[
[
3.616236,
0,
2.214305921180714e-16
],
[
-2.483173910925332e-16,
4.055330749493184,
-1.4528963501695678
],
[
0,
0,
5.95160305
]
] |
[
68,
68,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.02638
| 4.3865
| 0
| 11
| 11
|
[
"Er",
"H",
"O"
] |
mp-1183125
|
mp-1183125
|
AcEu3
|
# generated using pymatgen
data_AcEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99991198
_cell_length_b 7.99991198
_cell_length_c 6.44120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999986
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcEu3
_chemical_formula_sum 'Ac2 Eu6'
_cell_volume 356.99968602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333300 0.66666700 0.75000000 1
Ac Ac1 1 0.66666700 0.33333300 0.25000000 1
Eu Eu2 1 0.16741900 0.33483800 0.25000000 1
Eu Eu3 1 0.66516200 0.83258100 0.25000000 1
Eu Eu4 1 0.16741900 0.83258100 0.25000000 1
Eu Eu5 1 0.83258100 0.66516200 0.75000000 1
Eu Eu6 1 0.33483800 0.16741900 0.75000000 1
Eu Eu7 1 0.83258100 0.16741900 0.75000000 1
|
# generated using pymatgen
data_AcEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99991198
_cell_length_b 7.99991198
_cell_length_c 6.44120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcEu3
_chemical_formula_sum 'Ac2 Eu6'
_cell_volume 356.99968527
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333333 0.66666667 0.75000000 1.0
Ac Ac1 1 0.66666667 0.33333333 0.25000000 1.0
Eu Eu2 1 0.16741900 0.33483800 0.25000000 1.0
Eu Eu3 1 0.66516200 0.83258100 0.25000000 1.0
Eu Eu4 1 0.16741900 0.83258100 0.25000000 1.0
Eu Eu5 1 0.83258100 0.66516200 0.75000000 1.0
Eu Eu6 1 0.33483800 0.16741900 0.75000000 1.0
Eu Eu7 1 0.83258100 0.16741900 0.75000000 1.0
|
[
[
1.6103000000000018,
4.618751341662135,
-1.1285737529692862e-8
],
[
4.830900000000001,
2.3093756708310678,
3.999955984357131
],
[
4.8309000000000015,
5.7682269161886035,
-1.990950108425006
],
[
4.830900000000001,
2.3198001926091987,
-5.66834076456565e-9
],
[
4.8309000000000015,
5.768226916188603,
1.990950080236135
],
[
1.6103000000000012,
1.1599000963045993,
5.9909060814964
],
[
1.6103000000000018,
4.608326819884004,
3.999955978739734
],
[
1.6103000000000005,
1.1599000963046002,
2.0090058928352583
]
] |
[
[
6.4412,
0,
3.9440974813339657e-16
],
[
2.6524810222221753e-15,
6.928127012493203,
-3.999956006928607
],
[
0,
0,
7.999911980000001
]
] |
[
89,
89,
63,
63,
63,
63,
63,
63
] |
[
1,
1,
1
] | 0.051748
| 0
| 0.051748
| 194
| 194
|
[
"Ac",
"Eu"
] |
mp-12742
|
mp-12742
|
MgPd3
|
# generated using pymatgen
data_MgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43158061
_cell_length_b 8.43158061
_cell_length_c 8.43158061
_cell_angle_alpha 152.71562968
_cell_angle_beta 152.71562968
_cell_angle_gamma 38.96915617
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPd3
_chemical_formula_sum 'Mg2 Pd6'
_cell_volume 125.74042862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12368800 0.12368800 0.00000000 1
Mg Mg1 1 0.87631200 0.87631200 0.00000000 1
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.00000000 0.50000000 1
Pd Pd4 1 0.25000000 0.75000000 0.50000000 1
Pd Pd5 1 0.75000000 0.25000000 0.50000000 1
Pd Pd6 1 0.37442900 0.37442900 0.00000000 1
Pd Pd7 1 0.62557100 0.62557100 0.00000000 1
|
# generated using pymatgen
data_MgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97730600
_cell_length_b 3.97730600
_cell_length_c 15.89742999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPd3
_chemical_formula_sum 'Mg4 Pd12'
_cell_volume 251.48085685
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.87631200 1.0
Mg Mg1 1 0.50000000 0.50000000 0.62368800 1.0
Mg Mg2 1 0.50000000 0.50000000 0.37631200 1.0
Mg Mg3 1 0.00000000 0.00000000 0.12368800 1.0
Pd Pd4 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.62557100 1.0
Pd Pd9 1 0.50000000 0.50000000 0.87442900 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd12 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.25000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.12557100 1.0
Pd Pd15 1 0.00000000 0.00000000 0.37442900 1.0
|
[
[
0.4499052625842326,
0.47723594191516294,
1.8537126656745717
],
[
3.1875152032995446,
3.3811492038965807,
4.701711653458179
],
[
3.7512585760842345,
1.9291925729058723,
7.02446339179255
],
[
1.704872122741431,
3.8583851458117446,
7.024463391906574
],
[
0.7955170062704868,
2.8937888593588084,
3.2777121596233867
],
[
2.84190345961329,
0.964596286452936,
3.2777121595093632
],
[
1.361955707620397,
1.4446912917611454,
5.611569268610246
],
[
2.2754647582633805,
2.413693854050598,
0.9438550505225037
]
] |
[
[
3.865096686284692,
0,
-0.9380781455476482
],
[
-0.2276762204009148,
3.8583851458117446,
-0.938078145319601
],
[
0,
0,
8.43158061
]
] |
[
12,
12,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.496165
| 0
| 0
| 139
| 139
|
[
"Mg",
"Pd"
] |
mp-629015
|
mp-629015
|
BN
|
# generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51594450
_cell_length_b 2.51594450
_cell_length_c 7.25825300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001324
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_chemical_formula_sum 'B2 N2'
_cell_volume 39.78916182
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.75000000 1
B B1 1 0.00000000 0.00000000 0.25000000 1
N N2 1 0.66666700 0.33333300 0.25000000 1
N N3 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51594450
_cell_length_b 2.51594450
_cell_length_c 7.25825300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_chemical_formula_sum 'B2 N2'
_cell_volume 39.78916701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.00000000 0.00000000 0.75000000 1.0
B B1 1 0.00000000 0.00000000 0.25000000 1.0
N N2 1 0.66666667 0.33333333 0.25000000 1.0
N N3 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
0,
0,
1.8145632500000008
],
[
0,
0,
5.44368975
],
[
-5.610119763198979e-17,
1.452581331239226,
5.44368975
],
[
1.2579719982514028,
0.7262906656196129,
1.8145632500000013
]
] |
[
[
2.5159439965028056,
0,
7.127089288245279e-16
],
[
-1.2579719982514033,
2.1788719968588386,
1.5405716893786942e-16
],
[
0,
0,
7.258253
]
] |
[
5,
5,
7,
7
] |
[
1,
1,
1
] | -1.457823
| 4.0021
| 0.003557
| 194
| 194
|
[
"B",
"N"
] |
mp-1216582
|
mp-1216582
|
U2Al3Si
|
# generated using pymatgen
data_U2Al3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38599544
_cell_length_b 5.38599544
_cell_length_c 5.38599515
_cell_angle_alpha 59.69476074
_cell_angle_beta 59.69476074
_cell_angle_gamma 59.69474786
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Al3Si
_chemical_formula_sum 'U2 Al3 Si1'
_cell_volume 109.71376627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12480600 0.12480600 0.12480600 1
U U1 1 0.87519400 0.87519400 0.87519400 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Al Al4 1 0.50000000 0.50000000 0.00000000 1
Si Si5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_U2Al3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36112645
_cell_length_b 5.36112645
_cell_length_c 13.22329298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Al3Si
_chemical_formula_sum 'U6 Al9 Si3'
_cell_volume 329.14128022
_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
U U0 1 0.33333333 0.66666667 0.79147267 1.0
U U1 1 0.00000000 0.00000000 0.87519400 1.0
U U2 1 0.00000000 0.00000000 0.12480600 1.0
U U3 1 0.66666667 0.33333333 0.20852733 1.0
U U4 1 0.66666667 0.33333333 0.45813933 1.0
U U5 1 0.33333333 0.66666667 0.54186067 1.0
Al Al6 1 0.50000000 0.50000000 0.00000000 1.0
Al Al7 1 0.00000000 0.50000000 0.00000000 1.0
Al Al8 1 0.50000000 0.00000000 0.00000000 1.0
Al Al9 1 0.16666667 0.83333333 0.33333333 1.0
Al Al10 1 0.66666667 0.83333333 0.33333333 1.0
Al Al11 1 0.16666667 0.33333333 0.33333333 1.0
Al Al12 1 0.83333333 0.16666667 0.66666667 1.0
Al Al13 1 0.33333333 0.16666667 0.66666667 1.0
Al Al14 1 0.83333333 0.66666667 0.66666667 1.0
Si Si15 1 0.66666667 0.33333333 0.83333333 1.0
Si Si16 1 0.33333333 0.66666667 0.16666667 1.0
Si Si17 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
0.7749812301805545,
0.5467364786620115,
4.035392974312736
],
[
5.434505735033894,
3.833954182540267,
6.68697507751439
],
[
0.7797454850343832,
2.190345330601139,
1.3340932254567817
],
[
2.324997997572841,
2.4756020753580916e-17,
1.3340932254567817
],
[
3.1047434826072244,
2.1903453306011396,
2.6681864509135638
],
[
3.1047434826072244,
2.1903453306011396,
5.361184025913564
]
] |
[
[
4.649995995145682,
0,
2.6681864509135633
],
[
1.5594909700687665,
4.380690661202278,
2.6681864509135633
],
[
0,
0,
5.38599515
]
] |
[
92,
92,
13,
13,
13,
14
] |
[
1,
1,
1
] | -0.191069
| 0
| 0.034925
| 166
| 166
|
[
"Al",
"Si",
"U"
] |
mp-1172964
|
mp-1172964
|
Li2NiPO4F
|
# generated using pymatgen
data_Li2NiPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30800600
_cell_length_b 5.34362425
_cell_length_c 7.37958704
_cell_angle_alpha 107.08995663
_cell_angle_beta 108.19144544
_cell_angle_gamma 94.68882634
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NiPO4F
_chemical_formula_sum 'Li4 Ni2 P2 O8 F2'
_cell_volume 186.57110927
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23341300 0.58620100 0.15408800 1
Li Li1 1 0.44061100 0.13149100 0.84783500 1
Li Li2 1 0.50080500 0.99252600 0.48419000 1
Li Li3 1 0.80435600 0.44196200 0.82906700 1
Ni Ni4 1 0.99563900 0.00100300 0.00663200 1
Ni Ni5 1 0.98608400 0.98627100 0.48948800 1
P P6 1 0.66138700 0.36806800 0.24306400 1
P P7 1 0.33744400 0.62813200 0.76528100 1
O O8 1 0.26993000 0.78944200 0.61813700 1
O O9 1 0.73555800 0.22192500 0.39709100 1
O O10 1 0.32840700 0.32615700 0.66109800 1
O O11 1 0.14011100 0.66049200 0.88571500 1
O O12 1 0.84366400 0.33488700 0.10920000 1
O O13 1 0.36303700 0.25044600 0.08911400 1
O O14 1 0.66374500 0.66730200 0.34488700 1
O O15 1 0.63048600 0.74685400 0.91385500 1
F F16 1 0.84550700 0.08123400 0.73245800 1
F F17 1 0.14769800 0.91724200 0.27021200 1
|
# generated using pymatgen
data_Li2NiPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30800600
_cell_length_b 5.34362425
_cell_length_c 7.37958704
_cell_angle_alpha 107.08995663
_cell_angle_beta 108.19144544
_cell_angle_gamma 94.68882634
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NiPO4F
_chemical_formula_sum 'Li4 Ni2 P2 O8 F2'
_cell_volume 186.57110918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23341300 0.58620100 0.15408800 1.0
Li Li1 1 0.44061100 0.13149100 0.84783500 1.0
Li Li2 1 0.50080500 0.99252600 0.48419000 1.0
Li Li3 1 0.80435600 0.44196200 0.82906700 1.0
Ni Ni4 1 0.99563900 0.00100300 0.00663200 1.0
Ni Ni5 1 0.98608400 0.98627100 0.48948800 1.0
P P6 1 0.66138700 0.36806800 0.24306400 1.0
P P7 1 0.33744400 0.62813200 0.76528100 1.0
O O8 1 0.26993000 0.78944200 0.61813700 1.0
O O9 1 0.73555800 0.22192500 0.39709100 1.0
O O10 1 0.32840700 0.32615700 0.66109800 1.0
O O11 1 0.14011100 0.66049200 0.88571500 1.0
O O12 1 0.84366400 0.33488700 0.10920000 1.0
O O13 1 0.36303700 0.25044600 0.08911400 1.0
O O14 1 0.66374500 0.66730200 0.34488700 1.0
O O15 1 0.63048600 0.74685400 0.91385500 1.0
F F16 1 0.84550700 0.08123400 0.73245800 1.0
F F17 1 0.14769800 0.91724200 0.27021200 1.0
|
[
[
0.6049976610143852,
2.938971277160837,
-0.17022640904534114
],
[
2.0935577513904238,
0.6592419190775103,
5.3200393433326125
],
[
1.5568706079982835,
4.976118099142337,
1.1846179471300147
],
[
3.624848082856143,
2.2158161169915402,
4.091222339688598
],
[
5.019734824831734,
0.005028630437328356,
-1.6025296609432802
],
[
4.010093206846374,
4.944758095766974,
0.4293706466734939
],
[
2.976005936656165,
1.8453419220404519,
0.11971850228826532
],
[
1.08867756713604,
3.149196105543305,
4.1018872310769305
],
[
0.5908125195338579,
3.95793825494055,
2.874591793216889
],
[
3.492639787365758,
1.1126408871426674,
1.3629587382511061
],
[
1.3377842874056352,
1.6352173654513504,
3.8222402793438492
],
[
0.06200748974191737,
3.3114358672102493,
5.266829030579389
],
[
3.9275542104212366,
1.6789860032558135,
-1.1180922573922087
],
[
1.5862945664113857,
1.2556334780729186,
-0.3372591502753146
],
[
2.695893753427803,
3.345578412851532,
0.39732186897131067
],
[
2.45054884215718,
3.744419498145994,
4.526260850920922
],
[
4.184371281153414,
0.4072739431165819,
3.876563225910939
],
[
-0.1502790341707256,
4.598675014552279,
0.3089122166818429
]
] |
[
[
5.042704822635216,
0,
-1.657122737701566
],
[
-0.9758345682647563,
5.013589668323386,
-1.5703457129717033
],
[
0,
0,
7.37958704
]
] |
[
3,
3,
3,
3,
28,
28,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.490565
| 4.351
| 0.052702
| 1
| 1
|
[
"F",
"Li",
"Ni",
"O",
"P"
] |
mp-753657
|
mp-753657
|
TiOF
|
# generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88285400
_cell_length_b 2.88285400
_cell_length_c 3.96878800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiOF
_chemical_formula_sum 'Ti1 O1 F1'
_cell_volume 32.98399058
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 1 0.50000000 0.50000000 0.00000000 1
F F2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88285400
_cell_length_b 2.88285400
_cell_length_c 3.96878800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiOF
_chemical_formula_sum 'Ti1 O1 F1'
_cell_volume 32.98399058
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
O O1 1 0.50000000 0.50000000 0.00000000 1.0
F F2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.441427,
1.441427,
1.765238961754572e-16
],
[
0,
0,
1.984394
]
] |
[
[
2.882854,
0,
1.765238961754572e-16
],
[
-1.765238961754572e-16,
2.882854,
1.765238961754572e-16
],
[
0,
0,
3.968788
]
] |
[
22,
8,
9
] |
[
1,
1,
1
] | -3.463336
| 0
| 0.003608
| 123
| 123
|
[
"Ti",
"O",
"F"
] |
mp-632810
|
mp-632810
|
Pr3Ga10Ni
|
# generated using pymatgen
data_Pr3Ga10Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26801600
_cell_length_b 4.31959600
_cell_length_c 15.39924100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Ga10Ni
_chemical_formula_sum 'Pr3 Ga10 Ni1'
_cell_volume 283.90202156
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.24707000 1
Pr Pr2 1 0.00000000 0.00000000 0.75293000 1
Ga Ga3 1 0.50000000 0.50000000 0.18291100 1
Ga Ga4 1 0.50000000 0.50000000 0.81708900 1
Ga Ga5 1 0.50000000 0.50000000 0.34202200 1
Ga Ga6 1 0.50000000 0.50000000 0.65797800 1
Ga Ga7 1 0.50000000 0.00000000 0.41913200 1
Ga Ga8 1 0.50000000 0.00000000 0.58086800 1
Ga Ga9 1 0.50000000 0.00000000 0.08482900 1
Ga Ga10 1 0.50000000 0.00000000 0.91517100 1
Ga Ga11 1 0.00000000 0.50000000 0.08369600 1
Ga Ga12 1 0.00000000 0.50000000 0.91630400 1
Ni Ni13 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pr3Ga10Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26801600
_cell_length_b 4.31959600
_cell_length_c 15.39924100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Ga10Ni
_chemical_formula_sum 'Pr3 Ga10 Ni1'
_cell_volume 283.90202156
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.24707000 1.0
Pr Pr2 1 0.00000000 0.00000000 0.75293000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.18291100 1.0
Ga Ga4 1 0.50000000 0.50000000 0.81708900 1.0
Ga Ga5 1 0.50000000 0.50000000 0.34202200 1.0
Ga Ga6 1 0.50000000 0.50000000 0.65797800 1.0
Ga Ga7 1 0.50000000 0.00000000 0.41913200 1.0
Ga Ga8 1 0.50000000 0.00000000 0.58086800 1.0
Ga Ga9 1 0.50000000 0.00000000 0.08482900 1.0
Ga Ga10 1 0.50000000 0.00000000 0.91517100 1.0
Ga Ga11 1 0.00000000 0.50000000 0.08369600 1.0
Ga Ga12 1 0.00000000 0.50000000 0.91630400 1.0
Ni Ni13 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.3224948537524274e-16,
2.159798,
7.6996205
],
[
0,
0,
3.80469047387
],
[
0,
0,
11.59455052613
],
[
2.134008,
2.159798,
2.816690570551
],
[
2.134008,
2.159798,
12.582550429449
],
[
2.134008,
2.159798,
5.266879205302
],
[
2.134008,
2.159798,
10.132361794698
],
[
2.134008,
0,
6.4543146788120005
],
[
2.134008,
0,
8.944926321188001
],
[
2.134008,
0,
1.3063022147890002
],
[
2.134008,
0,
14.092938785210999
],
[
-1.3224948537524274e-16,
2.159798,
1.2888548747360002
],
[
-1.3224948537524274e-16,
2.159798,
14.110386125264
],
[
0,
0,
0
]
] |
[
[
4.268016,
0,
2.6134060665548453e-16
],
[
-2.644989707504855e-16,
4.319596,
2.644989707504855e-16
],
[
0,
0,
15.399241
]
] |
[
59,
59,
59,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.556416
| 0
| 0.001187
| 47
| 47
|
[
"Ga",
"Ni",
"Pr"
] |
mp-1222142
|
mp-1222142
|
Mg3ZnO4
|
# generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00975456
_cell_length_b 10.00975456
_cell_length_c 10.00975488
_cell_angle_alpha 17.38510170
_cell_angle_beta 17.38510170
_cell_angle_gamma 17.38509873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3ZnO4
_chemical_formula_sum 'Mg3 Zn1 O4'
_cell_volume 78.13750540
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24977800 0.24977800 0.24977800 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.75022200 0.75022200 0.75022200 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.12507100 0.12507100 0.12507100 1
O O5 1 0.37651700 0.37651700 0.37651700 1
O O6 1 0.62348300 0.62348300 0.62348300 1
O O7 1 0.87492900 0.87492900 0.87492900 1
|
# generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02559428
_cell_length_b 3.02559428
_cell_length_c 29.56846348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3ZnO4
_chemical_formula_sum 'Mg9 Zn3 O12'
_cell_volume 234.41250165
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.91644467 1.0
Mg Mg1 1 0.66666667 0.33333333 0.83333333 1.0
Mg Mg2 1 0.00000000 0.00000000 0.75022200 1.0
Mg Mg3 1 0.00000000 0.00000000 0.24977800 1.0
Mg Mg4 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg5 1 0.66666667 0.33333333 0.08355533 1.0
Mg Mg6 1 0.66666667 0.33333333 0.58311133 1.0
Mg Mg7 1 1.00000000 1.00000000 0.50000000 1.0
Mg Mg8 1 0.33333333 0.66666667 0.41688867 1.0
Zn Zn9 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn10 1 0.66666667 0.33333333 0.33333333 1.0
Zn Zn11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.33333333 0.66666667 0.79173767 1.0
O O13 1 0.66666667 0.33333333 0.70985033 1.0
O O14 1 0.66666667 0.33333333 0.95681633 1.0
O O15 1 0.00000000 0.00000000 0.87492900 1.0
O O16 1 0.00000000 0.00000000 0.12507100 1.0
O O17 1 0.33333333 0.66666667 0.04318367 1.0
O O18 1 0.33333333 0.66666667 0.29014967 1.0
O O19 1 0.66666667 0.33333333 0.20826233 1.0
O O20 1 0.66666667 0.33333333 0.45840433 1.0
O O21 1 0.00000000 0.00000000 0.37651700 1.0
O O22 1 0.00000000 0.00000000 0.62348300 1.0
O O23 1 0.33333333 0.66666667 0.54159567 1.0
|
[
[
1.1118385542813192,
0.6519239483315471,
2.7375348837846203
],
[
2.2256534888607464,
1.305006742650568,
5.462142825731609
],
[
3.3394684234401737,
1.958089536969589,
8.186750767678596
],
[
0,
0,
0
],
[
0.5567294150106047,
0.3264369966200983,
6.368346000328236
],
[
1.6759927493307631,
0.9827144474451277,
9.057317508020137
],
[
2.7753142283907297,
1.6272990378560082,
1.866968143443082
],
[
3.8945775627108876,
2.283576488681037,
4.555939651134987
]
] |
[
[
2.9908411548146177,
0,
0.45726538573160974
],
[
1.4604658229068752,
2.6100134853011356,
0.45726538573160974
],
[
0,
0,
10.00975488
]
] |
[
12,
12,
12,
30,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.70177
| 3.1289
| 0.035979
| 166
| 166
|
[
"Mg",
"O",
"Zn"
] |
mp-774498
|
mp-774498
|
Li3Ti(FeO3)2
|
# generated using pymatgen
data_Li3Ti(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70235443
_cell_length_b 6.70235443
_cell_length_c 6.02432570
_cell_angle_alpha 76.82643041
_cell_angle_beta 76.82643041
_cell_angle_gamma 25.74372810
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti(FeO3)2
_chemical_formula_sum 'Li3 Ti1 Fe2 O6'
_cell_volume 114.28670297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.66791700 0.66791700 0.66885500 1
Li Li2 1 0.33208300 0.33208300 0.33114500 1
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1
Fe Fe4 1 0.67132000 0.67132000 0.15702100 1
Fe Fe5 1 0.32868000 0.32868000 0.84297900 1
O O6 1 0.15502700 0.15502700 0.41368200 1
O O7 1 0.83359000 0.83359000 0.07408200 1
O O8 1 0.84497300 0.84497300 0.58631800 1
O O9 1 0.49996100 0.49996100 0.72278100 1
O O10 1 0.50003900 0.50003900 0.27721900 1
O O11 1 0.16641000 0.16641000 0.92591800 1
|
# generated using pymatgen
data_Li3Ti(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.06785800
_cell_length_b 2.98618600
_cell_length_c 6.02432570
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.51950502
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti(FeO3)2
_chemical_formula_sum 'Li6 Ti2 Fe4 O12'
_cell_volume 228.57340617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.83208300 0.50000000 0.66885500 1.0
Li Li2 1 0.66791700 0.00000000 0.33114500 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Li Li4 1 0.33208300 0.00000000 0.66885500 1.0
Li Li5 1 0.16791700 0.50000000 0.33114500 1.0
Ti Ti6 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe8 1 0.82868000 0.50000000 0.15702100 1.0
Fe Fe9 1 0.67132000 0.00000000 0.84297900 1.0
Fe Fe10 1 0.32868000 0.00000000 0.15702100 1.0
Fe Fe11 1 0.17132000 0.50000000 0.84297900 1.0
O O12 1 0.84497300 0.00000000 0.41368200 1.0
O O13 1 0.66641000 0.50000000 0.07408200 1.0
O O14 1 0.65502700 0.50000000 0.58631800 1.0
O O15 1 0.50003900 0.00000000 0.72278100 1.0
O O16 1 0.99996100 0.50000000 0.27721900 1.0
O O17 1 0.83359000 0.00000000 0.92591800 1.0
O O18 1 0.34497300 0.50000000 0.41368200 1.0
O O19 1 0.16641000 0.00000000 0.07408200 1.0
O O20 1 0.15502700 0.00000000 0.58631800 1.0
O O21 1 0.00003900 0.50000000 0.72278100 1.0
O O22 1 0.49996100 0.00000000 0.27721900 1.0
O O23 1 0.33359000 0.50000000 0.92591800 1.0
|
[
[
0,
0,
0
],
[
0.7568959433253573,
3.917747265496452,
3.3122547311626236
],
[
1.8405103019462483,
1.9396467369352437,
1.3519085227008762
],
[
-0.1568695064066688,
2.928697001215848,
-0.6864771430638822
],
[
0.9075716098963958,
0.9197338636558273,
3.971626992134661
],
[
1.6898346353752098,
4.937660138775868,
0.6925362617288384
],
[
2.330050959861162,
2.4230984657139483,
3.4941889439055225
],
[
0.46120126885067736,
0.43392746248814457,
2.018264331101329
],
[
0.26735528541044423,
3.4342955367177463,
1.1699743099579778
],
[
1.2289215662873003,
4.233613094471583,
-1.3244668774792498
],
[
1.368484678984306,
1.623780907960112,
5.98863013134275
],
[
2.1362049764209288,
5.4234665399435515,
2.6458989227621696
]
] |
[
[
2.911145258084944,
0,
-0.6652368900087364
],
[
-0.3137390128133376,
5.857394002431696,
-1.3729542861277644
],
[
0,
0,
6.702354430000001
]
] |
[
3,
3,
3,
22,
26,
26,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.321908
| 0
| 0.064303
| 12
| 12
|
[
"Fe",
"Li",
"O",
"Ti"
] |
mp-510125
|
mp-510125
|
Ce(Ni2Sn)2
|
# generated using pymatgen
data_Ce(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71216169
_cell_length_b 6.71216169
_cell_length_c 6.71216169
_cell_angle_alpha 110.77452946
_cell_angle_beta 110.77452946
_cell_angle_gamma 106.89491583
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Ni2Sn)2
_chemical_formula_sum 'Ce2 Ni8 Sn4'
_cell_volume 232.43954171
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.00000000 1
Ce Ce1 1 0.25000000 0.25000000 0.00000000 1
Ni Ni2 1 0.47440300 0.97440300 0.77997800 1
Ni Ni3 1 0.02559700 0.80557500 0.50000000 1
Ni Ni4 1 0.30557500 0.52559700 0.50000000 1
Ni Ni5 1 0.19442500 0.69442500 0.22002200 1
Ni Ni6 1 0.52559700 0.02559700 0.22002200 1
Ni Ni7 1 0.80557500 0.30557500 0.77997800 1
Ni Ni8 1 0.69442500 0.47440300 0.50000000 1
Ni Ni9 1 0.97440300 0.19442500 0.50000000 1
Sn Sn10 1 0.84125800 0.34125800 0.18251500 1
Sn Sn11 1 0.65874200 0.84125800 0.50000000 1
Sn Sn12 1 0.34125800 0.15874200 0.50000000 1
Sn Sn13 1 0.15874200 0.65874200 0.81748500 1
|
# generated using pymatgen
data_Ce(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62537400
_cell_length_b 7.62537400
_cell_length_c 7.99498600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Ni2Sn)2
_chemical_formula_sum 'Ce4 Ni16 Sn8'
_cell_volume 464.87908261
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.25000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.75000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.75000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.25000000 1.0
Ni Ni4 1 0.63998900 0.13998900 0.16558600 1.0
Ni Ni5 1 0.36001100 0.13998900 0.33441400 1.0
Ni Ni6 1 0.63998900 0.86001100 0.33441400 1.0
Ni Ni7 1 0.36001100 0.86001100 0.16558600 1.0
Ni Ni8 1 0.86001100 0.36001100 0.33441400 1.0
Ni Ni9 1 0.13998900 0.63998900 0.33441400 1.0
Ni Ni10 1 0.86001100 0.63998900 0.16558600 1.0
Ni Ni11 1 0.13998900 0.36001100 0.16558600 1.0
Ni Ni12 1 0.13998900 0.63998900 0.66558600 1.0
Ni Ni13 1 0.86001100 0.63998900 0.83441400 1.0
Ni Ni14 1 0.13998900 0.36001100 0.83441400 1.0
Ni Ni15 1 0.86001100 0.36001100 0.66558600 1.0
Ni Ni16 1 0.36001100 0.86001100 0.83441400 1.0
Ni Ni17 1 0.63998900 0.13998900 0.83441400 1.0
Ni Ni18 1 0.36001100 0.13998900 0.66558600 1.0
Ni Ni19 1 0.63998900 0.86001100 0.66558600 1.0
Sn Sn20 1 0.34125750 0.84125750 0.50000000 1.0
Sn Sn21 1 0.15874250 0.34125750 0.50000000 1.0
Sn Sn22 1 0.34125750 0.15874250 0.00000000 1.0
Sn Sn23 1 0.15874250 0.65874250 0.00000000 1.0
Sn Sn24 1 0.84125750 0.34125750 0.00000000 1.0
Sn Sn25 1 0.65874250 0.84125750 0.00000000 1.0
Sn Sn26 1 0.84125750 0.65874250 0.50000000 1.0
Sn Sn27 1 0.65874250 0.15874250 0.50000000 1.0
|
[
[
-2.4647213919142286,
4.138495930481679,
3.5711185916573416
],
[
-0.821573797304743,
1.379498643493893,
1.1903728638857807
],
[
0.74186733775573,
1.0728360950452012,
3.7580173847462124
],
[
2.133670377550567,
1.6861611919425858,
1.7414431270398838
],
[
3.0537607320377167,
0.1412441071100529,
4.166845483585472
],
[
3.335926483421634,
2.617753179877733,
3.7580173847920104
],
[
2.2475975330176086,
4.445158478930371,
-1.3772716568928633
],
[
-0.3464616126482964,
2.900241394097839,
-1.3772716569386612
],
[
-0.06429586126437994,
5.37675046686552,
-1.7860997557321219
],
[
0.8557944932227697,
3.8318333820329866,
0.6393026008134657
],
[
4.608663355420626,
0.8759430126566045,
2.165710361926807
],
[
2.0164055063136668,
1.883059792325756,
-0.7905527157211918
],
[
0.9730593644596708,
3.634934781649816,
3.1712984435745417
],
[
-1.619198484647289,
4.642051561318969,
0.21503536592654096
]
] |
[
[
6.27576005999231,
0,
-2.380745727689773
],
[
-3.2862951892189725,
5.517994573975572,
-1.9506702344568778
],
[
0,
0,
6.71216169
]
] |
[
58,
58,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.406371
| 0
| 0.007043
| 140
| 140
|
[
"Ce",
"Ni",
"Sn"
] |
mp-867146
|
mp-867146
|
ScNbRu2
|
# generated using pymatgen
data_ScNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51363229
_cell_length_b 4.51363229
_cell_length_c 4.51363229
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNbRu2
_chemical_formula_sum 'Sc1 Nb1 Ru2'
_cell_volume 65.02247993
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
Ru Ru3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ScNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38324000
_cell_length_b 6.38324000
_cell_length_c 6.38324000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNbRu2
_chemical_formula_sum 'Sc4 Nb4 Ru8'
_cell_volume 260.08991974
_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
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.6059468176544867,
1.8426826661749909,
4.513632289999999
],
[
0,
0,
0
],
[
1.3029734088272449,
0.921341333087495,
2.2568161449999997
],
[
3.90892022648173,
2.7640239992624864,
6.7704484350000005
]
] |
[
[
3.9089202264817304,
0,
2.2568161450000006
],
[
1.3029734088272424,
3.6853653323499818,
2.256816145
],
[
0,
0,
4.513632289999999
]
] |
[
21,
41,
44,
44
] |
[
1,
1,
1
] | -0.534355
| 0
| 0
| 225
| 225
|
[
"Sc",
"Nb",
"Ru"
] |
mp-18656
|
mp-18656
|
GdGaO3
|
# generated using pymatgen
data_GdGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37317100
_cell_length_b 5.61965200
_cell_length_c 7.70335400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGaO3
_chemical_formula_sum 'Gd4 Ga4 O12'
_cell_volume 232.60547911
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.01691700 0.93692400 0.75000000 1
Gd Gd1 1 0.51691700 0.56307600 0.25000000 1
Gd Gd2 1 0.48308300 0.43692400 0.75000000 1
Gd Gd3 1 0.98308300 0.06307600 0.25000000 1
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1
Ga Ga6 1 0.50000000 0.00000000 0.00000000 1
Ga Ga7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.69872200 0.30102400 0.44709100 1
O O9 1 0.19872200 0.19897600 0.55290900 1
O O10 1 0.80127800 0.80102500 0.05290900 1
O O11 1 0.30127800 0.69897500 0.94709100 1
O O12 1 0.30127800 0.69897500 0.55290900 1
O O13 1 0.80127800 0.80102500 0.44709100 1
O O14 1 0.19872200 0.19897600 0.94709100 1
O O15 1 0.69872200 0.30102400 0.05290900 1
O O16 1 0.10196800 0.46766800 0.25000000 1
O O17 1 0.60196800 0.03233200 0.75000000 1
O O18 1 0.39803200 0.96766800 0.25000000 1
O O19 1 0.89803200 0.53233200 0.75000000 1
|
# generated using pymatgen
data_GdGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37317100
_cell_length_b 5.61965200
_cell_length_c 7.70335400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGaO3
_chemical_formula_sum 'Gd4 Ga4 O12'
_cell_volume 232.60547911
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.01691700 0.93692400 0.75000000 1.0
Gd Gd1 1 0.51691700 0.56307600 0.25000000 1.0
Gd Gd2 1 0.48308300 0.43692400 0.75000000 1.0
Gd Gd3 1 0.98308300 0.06307600 0.25000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.69872200 0.30102400 0.44709100 1.0
O O9 1 0.19872200 0.19897600 0.55290900 1.0
O O10 1 0.80127800 0.80102400 0.05290900 1.0
O O11 1 0.30127800 0.69897600 0.94709100 1.0
O O12 1 0.30127800 0.69897600 0.55290900 1.0
O O13 1 0.80127800 0.80102400 0.44709100 1.0
O O14 1 0.19872200 0.19897600 0.94709100 1.0
O O15 1 0.69872200 0.30102400 0.05290900 1.0
O O16 1 0.10196800 0.46766800 0.25000000 1.0
O O17 1 0.60196800 0.03233200 0.75000000 1.0
O O18 1 0.39803200 0.96766800 0.25000000 1.0
O O19 1 0.89803200 0.53233200 0.75000000 1.0
|
[
[
0.09089793380699969,
5.265186830448,
5.777515500000001
],
[
2.777483433807,
3.1642911695520004,
1.9258385000000005
],
[
2.595687566193,
2.455360830448,
5.777515500000001
],
[
5.282273066193,
0.35446516955199997,
1.9258385000000005
],
[
-1.7205222085305054e-16,
2.809826,
3.851677
],
[
2.6865855,
0,
3.851677
],
[
2.6865855,
0,
1.6450591666053459e-16
],
[
-1.7205222085305054e-16,
2.809826,
1.7205222085305054e-16
],
[
3.754352787462,
1.6916501236480002,
3.4441002432140007
],
[
1.0677672874620001,
1.118175876352,
4.259253756786
],
[
4.305403712538,
4.5014817433,
0.4075767567860005
],
[
1.6188182125379997,
3.9279962567,
7.295777243214
],
[
1.6188182125379997,
3.9279962567,
4.259253756786
],
[
4.305403712538,
4.5014817433,
3.4441002432140007
],
[
1.0677672874620001,
1.118175876352,
7.295777243214
],
[
3.754352787462,
1.6916501236480002,
0.4075767567860003
],
[
0.547891500528,
2.628131411536,
1.9258385000000002
],
[
3.234477000528,
0.181694588464,
5.7775155
],
[
2.138693999472,
5.437957411536,
1.9258385000000005
],
[
4.825279499472001,
2.991520588464,
5.777515500000001
]
] |
[
[
5.373171,
0,
3.2901183332106917e-16
],
[
-3.441044417061011e-16,
5.619652,
3.441044417061011e-16
],
[
0,
0,
7.703354
]
] |
[
64,
64,
64,
64,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.077734
| 3.4086
| 0.051848
| 62
| 62
|
[
"Ga",
"Gd",
"O"
] |
mp-7911
|
mp-7911
|
KCuO
|
# generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18001881
_cell_length_b 7.18001881
_cell_length_c 7.18001881
_cell_angle_alpha 98.59896441
_cell_angle_beta 98.59896441
_cell_angle_gamma 134.50448191
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuO
_chemical_formula_sum 'K4 Cu4 O4'
_cell_volume 243.45467078
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.19028100 0.69028100 1
K K1 1 0.50000000 0.80971900 0.30971900 1
K K2 1 0.19028100 0.50000000 0.69028100 1
K K3 1 0.80971900 0.50000000 0.30971900 1
Cu Cu4 1 0.13904600 0.13904600 0.27809200 1
Cu Cu5 1 0.86095400 0.13904600 0.00000000 1
Cu Cu6 1 0.86095400 0.86095400 0.72190800 1
Cu Cu7 1 0.13904600 0.86095400 0.00000000 1
O O8 1 0.72163600 0.00000000 0.72163600 1
O O9 1 0.00000000 0.72163600 0.72163600 1
O O10 1 0.00000000 0.27836400 0.27836400 1
O O11 1 0.27836400 0.00000000 0.27836400 1
|
# generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36425600
_cell_length_b 9.36425600
_cell_length_c 5.55266600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuO
_chemical_formula_sum 'K8 Cu8 O8'
_cell_volume 486.90934114
_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 0.19028100 0.50000000 0.00000000 1.0
K K1 1 0.80971900 0.50000000 0.00000000 1.0
K K2 1 0.00000000 0.69028100 0.50000000 1.0
K K3 1 0.00000000 0.30971900 0.50000000 1.0
K K4 1 0.69028100 0.00000000 0.50000000 1.0
K K5 1 0.30971900 0.00000000 0.50000000 1.0
K K6 1 0.50000000 0.19028100 0.00000000 1.0
K K7 1 0.50000000 0.80971900 0.00000000 1.0
Cu Cu8 1 0.63904600 0.63904600 0.50000000 1.0
Cu Cu9 1 0.13904600 0.86095400 0.00000000 1.0
Cu Cu10 1 0.86095400 0.86095400 0.00000000 1.0
Cu Cu11 1 0.36095400 0.63904600 0.50000000 1.0
Cu Cu12 1 0.13904600 0.13904600 0.00000000 1.0
Cu Cu13 1 0.63904600 0.36095400 0.50000000 1.0
Cu Cu14 1 0.36095400 0.36095400 0.50000000 1.0
Cu Cu15 1 0.86095400 0.13904600 0.00000000 1.0
O O16 1 0.00000000 0.72163600 0.00000000 1.0
O O17 1 0.22163600 0.50000000 0.50000000 1.0
O O18 1 0.77836400 0.50000000 0.50000000 1.0
O O19 1 0.00000000 0.27836400 0.00000000 1.0
O O20 1 0.50000000 0.22163600 0.50000000 1.0
O O21 1 0.72163600 0.00000000 0.00000000 1.0
O O22 1 0.27836400 0.00000000 0.00000000 1.0
O O23 1 0.50000000 0.77836400 0.50000000 1.0
|
[
[
4.327759942924753,
4.570715602170807,
4.038369574982426
],
[
3.3533769972791965,
2.0508133145613754,
6.362264024722728
],
[
5.913755977390539,
4.570715602170807,
7.435802287975958
],
[
1.7673809628134098,
2.0508133145613754,
2.9648313117291947
],
[
5.120757959779223,
1.841394219511886,
9.327095336320525
],
[
0.7120209112399618,
8.676740836175827e-17,
5.481855421753359
],
[
2.5603789804247254,
4.780134697220296,
8.253557073384629
],
[
4.40873704828395,
4.543361014406253e-16,
3.8452399144601164
],
[
3.2730963147469336,
4.778333641354945,
6.553732722429128
],
[
6.9684196056259315,
4.778333641354945,
4.920439140553395
],
[
5.83347529410193,
1.8431952753772372,
7.627270985365231
],
[
4.408040625457016,
1.8431952753772372,
3.8469008772760236
]
] |
[
[
5.120757959523912,
0,
2.1470765262134743
],
[
2.560378980680037,
6.621528916732182,
1.0735382634916777
],
[
0,
0,
7.180018810000001
]
] |
[
19,
19,
19,
19,
29,
29,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.224797
| 1.3559
| 0
| 139
| 139
|
[
"K",
"Cu",
"O"
] |
mp-20745
|
mp-20745
|
Pb
|
# generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54838787
_cell_length_b 3.54838787
_cell_length_c 5.84127500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
_chemical_formula_sum Pb2
_cell_volume 63.69428502
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.33333300 0.66666700 0.25000000 1
Pb Pb1 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54838787
_cell_length_b 3.54838787
_cell_length_c 5.84127500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
_chemical_formula_sum Pb2
_cell_volume 63.69428347
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.33333333 0.66666667 0.25000000 1.0
Pb Pb1 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
1.7741940001651437,
1.0243313334258133,
4.380956250000001
],
[
4.106632071680411e-16,
2.048662666851626,
1.4603187500000006
]
] |
[
[
3.548388000330288,
0,
1.0051765119909289e-15
],
[
-1.774194000165144,
3.07299400027744,
2.1727609235643973e-16
],
[
0,
0,
5.841275
]
] |
[
82,
82
] |
[
1,
1,
1
] | 0.014271
| 0
| 0.014271
| 194
| 194
|
[
"Pb"
] |
mp-1216735
|
mp-1216735
|
Tl5In3Se8
|
# generated using pymatgen
data_Tl5In3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01101900
_cell_length_b 8.28662600
_cell_length_c 8.28662600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl5In3Se8
_chemical_formula_sum 'Tl5 In3 Se8'
_cell_volume 481.43384782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.25000000 0.00000000 0.00000000 1
Tl Tl1 1 0.75000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.50000000 0.50000000 1
Tl Tl3 1 0.75000000 0.00000000 0.00000000 1
Tl Tl4 1 0.75000000 0.00000000 0.50000000 1
In In5 1 0.25000000 0.50000000 0.00000000 1
In In6 1 0.75000000 0.50000000 0.00000000 1
In In7 1 0.25000000 0.00000000 0.50000000 1
Se Se8 1 0.50024400 0.32964200 0.82964200 1
Se Se9 1 0.00841100 0.82624800 0.32624800 1
Se Se10 1 0.00841100 0.17375200 0.67375200 1
Se Se11 1 0.50024400 0.67035800 0.17035800 1
Se Se12 1 0.49158900 0.17375200 0.32624800 1
Se Se13 1 0.99975600 0.67035800 0.82964200 1
Se Se14 1 0.99975600 0.32964200 0.17035800 1
Se Se15 1 0.49158900 0.82624800 0.67375200 1
|
# generated using pymatgen
data_Tl5In3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28662600
_cell_length_b 8.28662600
_cell_length_c 7.01101900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl5In3Se8
_chemical_formula_sum 'Tl5 In3 Se8'
_cell_volume 481.43384782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.50000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.00000000 0.00000000 0.00000000 1.0
Se Se8 1 0.32964200 0.67035800 0.25024400 1.0
Se Se9 1 0.82624800 0.17375200 0.75841100 1.0
Se Se10 1 0.17375200 0.82624800 0.75841100 1.0
Se Se11 1 0.67035800 0.32964200 0.25024400 1.0
Se Se12 1 0.17375200 0.17375200 0.24158900 1.0
Se Se13 1 0.67035800 0.67035800 0.74975600 1.0
Se Se14 1 0.32964200 0.32964200 0.74975600 1.0
Se Se15 1 0.82624800 0.82624800 0.24158900 1.0
|
[
[
1.75275475,
0,
1.0732527471389097e-16
],
[
5.25826425,
4.143313,
4.143313000000001
],
[
1.7527547499999998,
4.143313,
4.143313
],
[
5.25826425,
0,
3.219758241416729e-16
],
[
5.25826425,
0,
4.143313
],
[
1.7527547499999998,
4.143313,
3.6103002487967186e-16
],
[
5.25826425,
4.143313,
5.756805743074538e-16
],
[
1.75275475,
0,
4.143313
],
[
3.5072201886360004,
2.731619967892,
6.874932967892001
],
[
0.058969680808999586,
6.846808159248,
2.7034951592480003
],
[
0.05896968080899991,
1.439817840752,
5.583130840752
],
[
3.507220188636,
5.555006032108,
1.4116930321080006
],
[
3.446539819191,
1.439817840752,
2.7034951592480003
],
[
7.009308311364,
5.555006032108,
6.874932967892001
],
[
7.009308311364,
2.731619967892,
1.4116930321080008
],
[
3.4465398191909995,
6.846808159248,
5.583130840752001
]
] |
[
[
7.011019,
0,
4.293010988555639e-16
],
[
-5.074095003315618e-16,
8.286626,
5.074095003315618e-16
],
[
0,
0,
8.286626
]
] |
[
81,
81,
81,
81,
81,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.694584
| 0.7485
| 0.000653
| 111
| 111
|
[
"In",
"Se",
"Tl"
] |
mp-1078524
|
mp-1078524
|
ErZnNi
|
# generated using pymatgen
data_ErZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98941033
_cell_length_b 6.98941033
_cell_length_c 3.72166500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnNi
_chemical_formula_sum 'Er3 Zn3 Ni3'
_cell_volume 157.45228635
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.41335700 0.50000000 1
Er Er1 1 0.58664300 0.58664300 0.50000000 1
Er Er2 1 0.41335700 0.00000000 0.50000000 1
Zn Zn3 1 0.00000000 0.75806300 0.00000000 1
Zn Zn4 1 0.24193700 0.24193700 0.00000000 1
Zn Zn5 1 0.75806300 0.00000000 0.00000000 1
Ni Ni6 1 0.33333300 0.66666700 0.00000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ErZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98941033
_cell_length_b 6.98941033
_cell_length_c 3.72166500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnNi
_chemical_formula_sum 'Er3 Zn3 Ni3'
_cell_volume 157.45229127
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.41335700 0.50000000 1.0
Er Er1 1 0.58664300 0.58664300 0.50000000 1.0
Er Er2 1 0.41335700 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.75806300 0.00000000 1.0
Zn Zn4 1 0.24193700 0.24193700 0.00000000 1.0
Zn Zn5 1 0.75806300 0.00000000 0.00000000 1.0
Ni Ni6 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.860832500000002,
6.053006711731857,
-0.6055831474972105
],
[
1.8608325000000008,
2.5020526953413453,
-1.444560705768062
],
[
1.8608325000000012,
3.550954016390512,
2.0501445167152323
],
[
3.721665000000002,
6.0530067117318564,
1.8037085297157698
],
[
1.7567618823623896e-15,
4.588560426915587,
4.340203899973038
],
[
5.606733207307436e-16,
1.4644462848162707,
0.8454985637611516
],
[
1.5449568020620887e-15,
4.0353378078212385,
2.2114998565825992e-7
],
[
7.724784010310447e-16,
2.01766890391062,
3.4947052755749928
],
[
1.8608325,
0,
1.1394312824371835e-16
]
] |
[
[
3.721665,
0,
2.278862564874367e-16
],
[
2.3174352030931328e-15,
6.053006711731857,
-3.4947048332750197
],
[
0,
0,
6.989410329999999
]
] |
[
68,
68,
68,
30,
30,
30,
28,
28,
28
] |
[
1,
1,
1
] | -0.477694
| 0
| 0
| 189
| 189
|
[
"Er",
"Ni",
"Zn"
] |
mp-865888
|
mp-865888
|
TiSnRu2
|
# generated using pymatgen
data_TiSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45737346
_cell_length_b 4.45737346
_cell_length_c 4.45737346
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSnRu2
_chemical_formula_sum 'Ti1 Sn1 Ru2'
_cell_volume 62.62129880
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30367800
_cell_length_b 6.30367800
_cell_length_c 6.30367800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiSnRu2
_chemical_formula_sum 'Ti4 Sn4 Ru8'
_cell_volume 250.48519515
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.573465767009694,
1.8197150950039933,
4.4573734599999995
],
[
3.860198650514542,
2.7295726425059907,
6.686060189999999
],
[
1.2867328835048468,
0.9098575475019963,
2.22868673
]
] |
[
[
3.860198650514541,
0,
2.2286867299999997
],
[
1.286732883504848,
3.6394301900079884,
2.2286867299999997
],
[
0,
0,
4.45737346
]
] |
[
22,
50,
44,
44
] |
[
1,
1,
1
] | -0.583422
| 0.1133
| 0
| 225
| 225
|
[
"Ti",
"Sn",
"Ru"
] |
mp-1188536
|
mp-1188536
|
Sm5Ge3C
|
# generated using pymatgen
data_Sm5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73606000
_cell_length_b 8.73606010
_cell_length_c 6.64861700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999964
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Ge3C
_chemical_formula_sum 'Sm10 Ge6 C2'
_cell_volume 439.43350809
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Sm Sm1 1 0.33333300 0.66666700 0.00000000 1
Sm Sm2 1 0.33333300 0.66666700 0.50000000 1
Sm Sm3 1 0.66666700 0.33333300 0.50000000 1
Sm Sm4 1 0.77760600 0.77760600 0.75000000 1
Sm Sm5 1 0.22239400 0.00000000 0.75000000 1
Sm Sm6 1 0.00000000 0.22239400 0.75000000 1
Sm Sm7 1 0.22239400 0.22239400 0.25000000 1
Sm Sm8 1 0.77760600 0.00000000 0.25000000 1
Sm Sm9 1 0.00000000 0.77760600 0.25000000 1
Ge Ge10 1 0.40694100 0.40694100 0.75000000 1
Ge Ge11 1 0.59305900 0.00000000 0.75000000 1
Ge Ge12 1 0.00000000 0.59305900 0.75000000 1
Ge Ge13 1 0.59305900 0.59305900 0.25000000 1
Ge Ge14 1 0.40694100 0.00000000 0.25000000 1
Ge Ge15 1 0.00000000 0.40694100 0.25000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Sm5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73606005
_cell_length_b 8.73606005
_cell_length_c 6.64861700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Ge3C
_chemical_formula_sum 'Sm10 Ge6 C2'
_cell_volume 439.43350667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Sm Sm1 1 0.33333333 0.66666667 0.00000000 1.0
Sm Sm2 1 0.33333333 0.66666667 0.50000000 1.0
Sm Sm3 1 0.66666667 0.33333333 0.50000000 1.0
Sm Sm4 1 0.77760600 0.77760600 0.75000000 1.0
Sm Sm5 1 0.22239400 0.00000000 0.75000000 1.0
Sm Sm6 1 0.00000000 0.22239400 0.75000000 1.0
Sm Sm7 1 0.22239400 0.22239400 0.25000000 1.0
Sm Sm8 1 0.77760600 0.00000000 0.25000000 1.0
Sm Sm9 1 0.00000000 0.77760600 0.25000000 1.0
Ge Ge10 1 0.40694100 0.40694100 0.75000000 1.0
Ge Ge11 1 0.59305900 0.00000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.59305900 0.75000000 1.0
Ge Ge13 1 0.59305900 0.59305900 0.25000000 1.0
Ge Ge14 1 0.40694100 0.00000000 0.25000000 1.0
Ge Ge15 1 0.00000000 0.40694100 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
9.655203485694685e-16,
2.521883305476742,
4.368030017487873
],
[
6.6486170000000016,
5.043766610953484,
-6.502425266260178e-8
],
[
3.3243085000000017,
5.043766610953484,
-6.502425310669099e-8
],
[
3.3243085000000008,
2.521883305476742,
4.3680300174878735
],
[
1.6621542500000013,
1.6825551475145835,
-0.971423696631205
],
[
1.6621542500000022,
5.883094768915642,
3.3966062992154264
],
[
1.66215425,
7.140024474666663e-17,
1.9428473498794
],
[
4.986462750000002,
5.883094768915642,
-3.396606450905173
],
[
4.98646275,
1.6825551475145835,
0.9714236532481948
],
[
4.986462750000002,
7.5656499164302256,
2.425182602584221
],
[
1.6621542500000017,
4.486876773788193,
-2.5904995912677773
],
[
1.662154250000001,
3.0787731426420324,
1.7775304768854983
],
[
1.66215425,
1.767379014775792e-16,
5.180999066845899
],
[
4.98646275,
3.0787731426420324,
6.958529543731398
],
[
4.986462750000001,
4.486876773788193,
2.590499475578123
],
[
4.986462749999999,
1.0582702880718624e-16,
3.5550610331541
],
[
0,
0,
0
],
[
3.3243085,
0,
2.0355518819516694e-16
]
] |
[
[
6.648617,
0,
4.0711037639033387e-16
],
[
2.896561045708405e-15,
7.5656499164302256,
-4.368030147536379
],
[
0,
0,
8.7360601
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
6,
6
] |
[
1,
1,
1
] | -0.645746
| 0
| 0.029602
| 193
| 193
|
[
"C",
"Ge",
"Sm"
] |
mp-1206768
|
mp-1206768
|
Rb2NaVCl6
|
# generated using pymatgen
data_Rb2NaVCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30351078
_cell_length_b 7.30351078
_cell_length_c 7.30351078
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaVCl6
_chemical_formula_sum 'Rb2 Na1 V1 Cl6'
_cell_volume 275.47362645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
V V3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76834300 0.23165700 0.23165700 1
Cl Cl5 1 0.23165700 0.76834300 0.76834300 1
Cl Cl6 1 0.23165700 0.76834300 0.23165700 1
Cl Cl7 1 0.76834300 0.23165700 0.76834300 1
Cl Cl8 1 0.23165700 0.23165700 0.76834300 1
Cl Cl9 1 0.76834300 0.76834300 0.23165700 1
|
# generated using pymatgen
data_Rb2NaVCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32872400
_cell_length_b 10.32872400
_cell_length_c 10.32872400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaVCl6
_chemical_formula_sum 'Rb8 Na4 V4 Cl24'
_cell_volume 1101.89450515
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
V V12 1 0.00000000 0.00000000 0.00000000 1.0
V V13 1 0.00000000 0.50000000 0.50000000 1.0
V V14 1 0.50000000 0.00000000 0.50000000 1.0
V V15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23165700 0.00000000 1.0
Cl Cl17 1 0.00000000 0.76834300 0.00000000 1.0
Cl Cl18 1 0.00000000 0.50000000 0.73165700 1.0
Cl Cl19 1 0.00000000 0.50000000 0.26834300 1.0
Cl Cl20 1 0.73165700 0.50000000 0.00000000 1.0
Cl Cl21 1 0.76834300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73165700 0.50000000 1.0
Cl Cl23 1 0.00000000 0.26834300 0.50000000 1.0
Cl Cl24 1 0.00000000 0.00000000 0.23165700 1.0
Cl Cl25 1 0.00000000 0.00000000 0.76834300 1.0
Cl Cl26 1 0.73165700 0.00000000 0.50000000 1.0
Cl Cl27 1 0.76834300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23165700 0.50000000 1.0
Cl Cl29 1 0.50000000 0.76834300 0.50000000 1.0
Cl Cl30 1 0.50000000 0.50000000 0.23165700 1.0
Cl Cl31 1 0.50000000 0.50000000 0.76834300 1.0
Cl Cl32 1 0.23165700 0.50000000 0.50000000 1.0
Cl Cl33 1 0.26834300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73165700 0.00000000 1.0
Cl Cl35 1 0.50000000 0.26834300 0.00000000 1.0
Cl Cl36 1 0.50000000 0.00000000 0.73165700 1.0
Cl Cl37 1 0.50000000 0.00000000 0.26834300 1.0
Cl Cl38 1 0.23165700 0.00000000 0.00000000 1.0
Cl Cl39 1 0.26834300 0.50000000 0.00000000 1.0
|
[
[
6.325025872293499,
4.472468685479092,
10.955266169999998
],
[
2.1083419574311666,
1.4908228951596973,
3.65175539
],
[
4.216683914862333,
2.9816457903193947,
7.303510779999998
],
[
0,
0,
0
],
[
3.0851663030964294,
4.58185334294275,
5.343664786762459
],
[
5.3482015266282374,
1.3814382376960395,
9.263356773237538
],
[
3.0851663030964294,
4.5818533429427495,
9.263356773237538
],
[
5.3482015266282374,
1.3814382376960401,
5.343664786762459
],
[
1.953648691330527,
1.3814382376960408,
7.303510779999999
],
[
6.47971913839414,
4.58185334294275,
7.30351078
]
] |
[
[
6.325025872293501,
0,
3.651755389999999
],
[
2.1083419574311653,
5.963291580638789,
3.6517553899999986
],
[
0,
0,
7.303510779999999
]
] |
[
37,
37,
11,
23,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.02754
| 0
| 0
| 225
| 225
|
[
"Cl",
"Na",
"Rb",
"V"
] |
mp-756849
|
mp-756849
|
LiFeF4
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73113219
_cell_length_b 4.73113219
_cell_length_c 3.09301700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.26055009
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li1 Fe1 F4'
_cell_volume 69.12081851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Fe Fe1 1 0.50000000 0.50000000 0.00000000 1
F F2 1 0.79245300 0.79245300 0.00000000 1
F F3 1 0.68911900 0.31088100 0.50000000 1
F F4 1 0.20754700 0.20754700 0.00000000 1
F F5 1 0.31088100 0.68911900 0.50000000 1
|
# generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49777001
_cell_length_b 6.87847601
_cell_length_c 3.09301700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeF4
_chemical_formula_sum 'Li2 Fe2 F8'
_cell_volume 138.24163724
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1.0
F F4 1 0.79245300 0.00000000 0.00000000 1.0
F F5 1 0.50000000 0.81088100 0.50000000 1.0
F F6 1 0.20754700 0.00000000 0.00000000 1.0
F F7 1 0.50000000 0.18911900 0.50000000 1.0
F F8 1 0.29245300 0.50000000 0.00000000 1.0
F F9 1 0.00000000 0.31088100 0.50000000 1.0
F F10 1 0.70754700 0.50000000 0.00000000 1.0
F F11 1 0.00000000 0.68911900 0.50000000 1.0
|
[
[
1.5465085,
0,
9.469633421895873e-17
],
[
3.093017,
2.361736751079393,
2.2310206810517665
],
[
3.0930169999999997,
3.7431307472062363,
3.5359580635230303
],
[
1.5465085,
1.468438165824626,
3.176657857973329
],
[
-6.00286808459969e-17,
0.9803427549525496,
0.926083298580502
],
[
1.5465084999999998,
3.2550353363341613,
1.2853835041302044
]
] |
[
[
3.093017,
0,
1.8939266843791745e-16
],
[
-2.8922933526380484e-16,
4.723473502158787,
-0.2690908278964677
],
[
0,
0,
4.73113219
]
] |
[
3,
26,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.815824
| 3.1454
| 0.015399
| 65
| 65
|
[
"F",
"Fe",
"Li"
] |
mp-147
|
mp-147
|
Se
|
# generated using pymatgen
data_Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75373502
_cell_length_b 6.75373502
_cell_length_c 6.75373483
_cell_angle_alpha 113.38081957
_cell_angle_beta 113.38081957
_cell_angle_gamma 113.38082801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se
_chemical_formula_sum Se6
_cell_volume 195.45560952
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se Se0 1 0.10485200 0.73086000 0.86244400 1
Se Se1 1 0.73086000 0.86244400 0.10485200 1
Se Se2 1 0.13755600 0.89514800 0.26914000 1
Se Se3 1 0.89514800 0.26914000 0.13755600 1
Se Se4 1 0.86244400 0.10485200 0.73086000 1
Se Se5 1 0.26914000 0.13755600 0.89514800 1
|
# generated using pymatgen
data_Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28840165
_cell_length_b 11.28840165
_cell_length_c 5.31341655
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Se
_chemical_formula_sum Se18
_cell_volume 586.36684112
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se Se0 1 0.87213333 0.37027467 0.23271867 1.0
Se Se1 1 0.16480800 0.46120000 0.56605200 1.0
Se Se2 1 0.70360800 0.16480800 0.43394800 1.0
Se Se3 1 0.79453333 0.96305867 0.10061467 1.0
Se Se4 1 0.96305867 0.16852533 0.89938533 1.0
Se Se5 1 0.50185867 0.87213333 0.76728133 1.0
Se Se6 1 0.53880000 0.70360800 0.56605200 1.0
Se Se7 1 0.83147467 0.79453333 0.89938533 1.0
Se Se8 1 0.37027467 0.49814133 0.76728133 1.0
Se Se9 1 0.46120000 0.29639200 0.43394800 1.0
Se Se10 1 0.62972533 0.50185867 0.23271867 1.0
Se Se11 1 0.16852533 0.20546667 0.10061467 1.0
Se Se12 1 0.20546667 0.03694133 0.89938533 1.0
Se Se13 1 0.49814133 0.12786667 0.23271867 1.0
Se Se14 1 0.03694133 0.83147467 0.10061467 1.0
Se Se15 1 0.12786667 0.62972533 0.76728133 1.0
Se Se16 1 0.29639200 0.83519200 0.56605200 1.0
Se Se17 1 0.83519200 0.53880000 0.43394800 1.0
|
[
[
-1.52106891976262,
4.901514149471031,
-0.8820056392964362
],
[
2.647570750349373,
4.276001256916105,
0.9501081769690842
],
[
2.1425371166122824,
3.533314758919759,
3.1688557833679063
],
[
4.084795625245475,
0.7426864979963477,
3.5621620870953334
],
[
0.4211895888705723,
2.11088588854762,
-0.4886993355690109
],
[
-0.08384404486651759,
1.3681993905512726,
1.7300482708298117
]
] |
[
[
5.1274528780220825,
0,
-1.3934211358290185
],
[
-2.5637261725392277,
5.644200647467378,
-2.680157436372085
],
[
0,
0,
6.75373502
]
] |
[
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | 0.029131
| 1.5761
| 0.029131
| 148
| 148
|
[
"Se"
] |
mp-1030465
|
mp-1030465
|
MoW3(Se3S)2
|
# generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28662634
_cell_length_b 3.28662634
_cell_length_c 37.39701000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000682
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(Se3S)2
_chemical_formula_sum 'Mo1 W3 Se6 S2'
_cell_volume 349.83893723
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391100 1
W W1 1 0.00000000 0.00000000 0.46967000 1
W W2 1 0.33333300 0.66666700 0.28180100 1
W W3 1 0.33333300 0.66666700 0.65753700 1
Se Se4 1 0.00000000 0.00000000 0.32714600 1
Se Se5 1 0.33333300 0.66666700 0.04882800 1
Se Se6 1 0.33333300 0.66666700 0.42431300 1
Se Se7 1 0.33333300 0.66666700 0.13900200 1
Se Se8 1 0.33333300 0.66666700 0.51502000 1
Se Se9 1 0.00000000 0.00000000 0.23644900 1
S S10 1 0.00000000 0.00000000 0.69874400 1
S S11 1 0.00000000 0.00000000 0.61632800 1
|
# generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28662634
_cell_length_b 3.28662634
_cell_length_c 37.39701000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(Se3S)2
_chemical_formula_sum 'Mo1 W3 Se6 S2'
_cell_volume 349.83896152
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391100 1.0
W W1 1 0.00000000 0.00000000 0.46967000 1.0
W W2 1 0.33333333 0.66666667 0.28180100 1.0
W W3 1 0.33333333 0.66666667 0.65753700 1.0
Se Se4 1 0.00000000 0.00000000 0.32714600 1.0
Se Se5 1 0.33333333 0.66666667 0.04882800 1.0
Se Se6 1 0.33333333 0.66666667 0.42431300 1.0
Se Se7 1 0.33333333 0.66666667 0.13900200 1.0
Se Se8 1 0.33333333 0.66666667 0.51502000 1.0
Se Se9 1 0.00000000 0.00000000 0.23644900 1.0
S S10 1 0.00000000 0.00000000 0.69874400 1.0
S S11 1 0.00000000 0.00000000 0.61632800 1.0
|
[
[
0,
0,
33.885019393890005
],
[
0,
0,
19.832756313300003
],
[
1.6433130006002694,
0.9487673336633483,
26.85849518499
],
[
1.6433130006002694,
0.9487673336633483,
12.80709223563
],
[
0,
0,
25.162727766540005
],
[
1.6433130006002694,
0.9487673336633483,
35.570988795720005
],
[
1.6433130006002694,
0.9487673336633483,
21.528972495870004
],
[
1.6433130006002694,
0.9487673336633483,
32.198750815980006
],
[
1.6433130006002694,
0.9487673336633483,
18.1368019098
],
[
0,
0,
28.55452438251
],
[
0,
0,
11.266073644559999
],
[
0,
0,
14.348185620720006
]
] |
[
[
3.286626001200539,
0,
9.310253725911443e-16
],
[
-1.6433130006002699,
2.846302000990045,
2.0124782136371905e-16
],
[
0,
0,
37.39701
]
] |
[
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.960112
| 0.6429
| 0.073529
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-756945
|
mp-756945
|
Mn3(OF)2
|
# generated using pymatgen
data_Mn3(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88736227
_cell_length_b 6.16004428
_cell_length_c 5.93085400
_cell_angle_alpha 90.00349077
_cell_angle_beta 89.99919553
_cell_angle_gamma 118.08711854
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(OF)2
_chemical_formula_sum 'Mn6 O4 F4'
_cell_volume 189.76014187
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99999600 0.99999700 0.99999900 1
Mn Mn1 1 0.77633100 0.65739900 0.56519500 1
Mn Mn2 1 0.22366900 0.34260500 0.43480200 1
Mn Mn3 1 0.49999800 0.99999800 0.49999900 1
Mn Mn4 1 0.72363300 0.34260000 0.06516100 1
Mn Mn5 1 0.27637500 0.65740400 0.93485100 1
O O6 1 0.57781300 0.33782800 0.37903900 1
O O7 1 0.92218800 0.66217300 0.87905400 1
O O8 1 0.07781300 0.33782600 0.12094800 1
O O9 1 0.42218600 0.66217000 0.62095500 1
F F10 1 0.90397700 0.11281200 0.65202100 1
F F11 1 0.40398300 0.11280900 0.84797800 1
F F12 1 0.59601800 0.88719300 0.15202000 1
F F13 1 0.09601900 0.88718800 0.34797800 1
|
# generated using pymatgen
data_Mn3(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88736227
_cell_length_b 5.93085400
_cell_length_c 6.16004428
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.08711854
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3(OF)2
_chemical_formula_sum 'Mn6 O4 F4'
_cell_volume 189.76014224
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.27633050 0.43480500 0.15739850 1.0
Mn Mn2 1 0.72366950 0.56519500 0.84260150 1.0
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn4 1 0.22366950 0.93480500 0.84260150 1.0
Mn Mn5 1 0.77633050 0.06519500 0.15739850 1.0
O O6 1 0.07781250 0.62096100 0.83782750 1.0
O O7 1 0.42218750 0.12096100 0.16217250 1.0
O O8 1 0.57781250 0.87903900 0.83782750 1.0
O O9 1 0.92218750 0.37903900 0.16217250 1.0
F F10 1 0.40397650 0.34797900 0.61281150 1.0
F F11 1 0.90397650 0.15202100 0.61281150 1.0
F F12 1 0.09602350 0.84797900 0.38718850 1.0
F F13 1 0.59602350 0.65202100 0.38718850 1.0
|
[
[
5.193904517552981,
5.9308480573216,
2.772218639858146
],
[
4.032226002167721,
3.3520890198469018,
4.2625145684982915
],
[
1.161699291677098,
2.578747175766723,
4.669716317726846
],
[
2.5969522588257123,
2.9654210632338063,
1.3861123997705436
],
[
3.7585605646543923,
0.38646037672350947,
6.055438719163975
],
[
1.4354062799036675,
5.544464781699937,
2.8768143472805217
],
[
3.0011371237764526,
2.248024964824087,
5.680756713556663
],
[
4.789779824897188,
5.2135409217217035,
4.637513638844226
],
[
0.4041506624791483,
0.7173249281618611,
4.294750821258919
],
[
2.192782976339963,
3.6827934382275727,
3.2515083600002272
],
[
4.695213808677782,
3.867041348224235,
7.971041529815441
],
[
2.098213813159721,
5.0292337031851595,
6.585222494288363
],
[
3.095716674610392,
0.9016084232824528,
2.347023484236583
],
[
0.4986907088751986,
2.063806709097365,
0.9612029099098658
]
] |
[
[
5.194023737685754,
0,
2.7718499076566983
],
[
-0.00009844413626620499,
5.930853988175588,
0.00036133982957870187
],
[
0,
0,
6.16004428
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.354794
| 0.6177
| 0.048317
| 14
| 14
|
[
"F",
"Mn",
"O"
] |
mp-20422
|
mp-20422
|
KMnP
|
# generated using pymatgen
data_KMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79300500
_cell_length_b 3.79300500
_cell_length_c 10.47834900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnP
_chemical_formula_sum 'K2 Mn2 P2'
_cell_volume 150.75082228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.30278800 1
K K1 1 0.50000000 0.00000000 0.69721200 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
P P4 1 0.00000000 0.50000000 0.87767700 1
P P5 1 0.50000000 0.00000000 0.12232300 1
|
# generated using pymatgen
data_KMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79300500
_cell_length_b 3.79300500
_cell_length_c 10.47834900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnP
_chemical_formula_sum 'K2 Mn2 P2'
_cell_volume 150.75082228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.30278800 1.0
K K1 1 0.50000000 0.00000000 0.69721200 1.0
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
P P4 1 0.00000000 0.50000000 0.87767700 1.0
P P5 1 0.50000000 0.00000000 0.12232300 1.0
|
[
[
-1.1612728580999767e-16,
1.8965025,
3.1727183370120002
],
[
1.8965025,
0,
7.305630662988
],
[
1.8965024999999998,
1.8965025,
2.3225457161999533e-16
],
[
0,
0,
0
],
[
-1.1612728580999767e-16,
1.8965025,
9.196605915273
],
[
1.8965025,
0,
1.2817430847270002
]
] |
[
[
3.793005,
0,
2.3225457161999533e-16
],
[
-2.3225457161999533e-16,
3.793005,
2.3225457161999533e-16
],
[
0,
0,
10.478349
]
] |
[
19,
19,
25,
25,
15,
15
] |
[
1,
1,
1
] | -0.425209
| 0
| 0
| 129
| 129
|
[
"K",
"Mn",
"P"
] |
mp-1206668
|
mp-1206668
|
DyNiAs
|
# generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06133810
_cell_length_b 4.06133810
_cell_length_c 3.87724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000167
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiAs
_chemical_formula_sum 'Dy1 Ni1 As1'
_cell_volume 55.38494288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Ni Ni1 1 0.33333300 0.66666700 0.00000000 1
As As2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06133810
_cell_length_b 4.06133810
_cell_length_c 3.87724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiAs
_chemical_formula_sum 'Dy1 Ni1 As1'
_cell_volume 55.38494374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Ni Ni1 1 0.33333333 0.66666667 0.00000000 1.0
As As2 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9386205000000005,
1.1724073029232391,
2.030669084172155
],
[
3.877241000000001,
2.3448146058464783,
6.834430917724984e-8
],
[
0,
0,
0
]
] |
[
[
3.877241,
0,
2.3741253900864415e-16
],
[
1.3465925707095837e-15,
3.517221908769717,
-2.030668947483537
],
[
0,
0,
4.0613381
]
] |
[
66,
28,
33
] |
[
1,
1,
1
] | -1.05012
| 0
| 0.00349
| 187
| 187
|
[
"As",
"Dy",
"Ni"
] |
mp-1218767
|
mp-1218767
|
Sr2Nd2TlNi2O9
|
# generated using pymatgen
data_Sr2Nd2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.19873935
_cell_length_b 15.19508187
_cell_length_c 3.82846062
_cell_angle_alpha 82.81800197
_cell_angle_beta 82.70940004
_cell_angle_gamma 14.47259798
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Nd2TlNi2O9
_chemical_formula_sum 'Sr2 Nd2 Tl1 Ni2 O9'
_cell_volume 219.17388709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59306100 0.57591000 0.42409000 1
Sr Sr1 1 0.42409000 0.40693900 0.59306100 1
Nd Nd2 1 0.70447800 0.70069600 0.29930400 1
Nd Nd3 1 0.29930400 0.29552200 0.70447800 1
Tl Tl4 1 0.04365800 0.95634200 0.04365800 1
Ni Ni5 1 0.14950500 0.14395800 0.85604200 1
Ni Ni6 1 0.85604200 0.85049500 0.14950500 1
O O7 1 0.06967200 0.07178000 0.92822000 1
O O8 1 0.92822000 0.93032800 0.06967200 1
O O9 1 0.65173600 0.64671700 0.85356400 1
O O10 1 0.15201800 0.14643600 0.35328300 1
O O11 1 0.35328300 0.34826400 0.15201800 1
O O12 1 0.85356400 0.84798200 0.65173600 1
O O13 1 0.22055700 0.21815100 0.78184900 1
O O14 1 0.78184900 0.77944300 0.22055700 1
O O15 1 0.47296300 0.52703700 0.47296300 1
|
# generated using pymatgen
data_Sr2Nd2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39369000
_cell_length_b 5.43475400
_cell_length_c 29.90769400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Nd2TlNi2O9
_chemical_formula_sum 'Sr8 Nd8 Tl4 Ni8 O36'
_cell_volume 876.69554821
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.99142450 0.08448550 1.0
Sr Sr1 1 0.00000000 0.99142450 0.41551450 1.0
Sr Sr2 1 0.50000000 0.49142450 0.58448550 1.0
Sr Sr3 1 0.00000000 0.49142450 0.91551450 1.0
Sr Sr4 1 0.00000000 0.49142450 0.08448550 1.0
Sr Sr5 1 0.50000000 0.49142450 0.41551450 1.0
Sr Sr6 1 0.00000000 0.99142450 0.58448550 1.0
Sr Sr7 1 0.50000000 0.99142450 0.91551450 1.0
Nd Nd8 1 0.50000000 0.99810900 0.20258700 1.0
Nd Nd9 1 0.00000000 0.99810900 0.29741300 1.0
Nd Nd10 1 0.50000000 0.49810900 0.70258700 1.0
Nd Nd11 1 0.00000000 0.49810900 0.79741300 1.0
Nd Nd12 1 0.00000000 0.49810900 0.20258700 1.0
Nd Nd13 1 0.50000000 0.49810900 0.29741300 1.0
Nd Nd14 1 0.00000000 0.99810900 0.70258700 1.0
Nd Nd15 1 0.50000000 0.99810900 0.79741300 1.0
Tl Tl16 1 0.50000000 0.45634200 0.00000000 1.0
Tl Tl17 1 0.50000000 0.95634200 0.50000000 1.0
Tl Tl18 1 0.00000000 0.95634200 0.00000000 1.0
Tl Tl19 1 0.00000000 0.45634200 0.50000000 1.0
Ni Ni20 1 0.00000000 0.99722650 0.14673150 1.0
Ni Ni21 1 0.50000000 0.99722650 0.35326850 1.0
Ni Ni22 1 0.00000000 0.49722650 0.64673150 1.0
Ni Ni23 1 0.50000000 0.49722650 0.85326850 1.0
Ni Ni24 1 0.50000000 0.49722650 0.14673150 1.0
Ni Ni25 1 0.00000000 0.49722650 0.35326850 1.0
Ni Ni26 1 0.50000000 0.99722650 0.64673150 1.0
Ni Ni27 1 0.00000000 0.99722650 0.85326850 1.0
O O28 1 0.00000000 0.00105400 0.07072600 1.0
O O29 1 0.50000000 0.00105400 0.42927400 1.0
O O30 1 0.25014050 0.24735000 0.14922650 1.0
O O31 1 0.24985950 0.74735000 0.14922650 1.0
O O32 1 0.25014050 0.74735000 0.35077350 1.0
O O33 1 0.24985950 0.24735000 0.35077350 1.0
O O34 1 0.00000000 0.99879700 0.21935400 1.0
O O35 1 0.50000000 0.99879700 0.28064600 1.0
O O36 1 0.50000000 0.02703700 0.00000000 1.0
O O37 1 0.00000000 0.50105400 0.57072600 1.0
O O38 1 0.50000000 0.50105400 0.92927400 1.0
O O39 1 0.25014050 0.74735000 0.64922650 1.0
O O40 1 0.24985950 0.24735000 0.64922650 1.0
O O41 1 0.25014050 0.24735000 0.85077350 1.0
O O42 1 0.24985950 0.74735000 0.85077350 1.0
O O43 1 0.00000000 0.49879700 0.71935400 1.0
O O44 1 0.50000000 0.49879700 0.78064600 1.0
O O45 1 0.50000000 0.52703700 0.50000000 1.0
O O46 1 0.50000000 0.50105400 0.07072600 1.0
O O47 1 0.00000000 0.50105400 0.42927400 1.0
O O48 1 0.75014050 0.74735000 0.14922650 1.0
O O49 1 0.74985950 0.24735000 0.14922650 1.0
O O50 1 0.75014050 0.24735000 0.35077350 1.0
O O51 1 0.74985950 0.74735000 0.35077350 1.0
O O52 1 0.50000000 0.49879700 0.21935400 1.0
O O53 1 0.00000000 0.49879700 0.28064600 1.0
O O54 1 0.00000000 0.52703700 0.00000000 1.0
O O55 1 0.50000000 0.00105400 0.57072600 1.0
O O56 1 0.00000000 0.00105400 0.92927400 1.0
O O57 1 0.75014050 0.24735000 0.64922650 1.0
O O58 1 0.74985950 0.74735000 0.64922650 1.0
O O59 1 0.75014050 0.74735000 0.85077350 1.0
O O60 1 0.74985950 0.24735000 0.85077350 1.0
O O61 1 0.50000000 0.99879700 0.71935400 1.0
O O62 1 0.00000000 0.99879700 0.78064600 1.0
O O63 1 0.00000000 0.02703700 0.50000000 1.0
|
[
[
2.201106568704144,
2.186941166833037,
2.0080119783207855
],
[
1.5744196434970306,
1.5452964030662244,
12.229790027021116
],
[
2.6131371499051914,
2.660799305160949,
5.484079713322294
],
[
1.1104103610842286,
1.1222052534334055,
8.753722292016256
],
[
0.0801628502388135,
3.6315807841007115,
-0.4786399324455331
],
[
0.5549874834400783,
0.5466612430674072,
4.318731200354795
],
[
3.1754223514059317,
3.2296409641882655,
9.9190708049842
],
[
0.25821368184872695,
0.2725749456603902,
2.0816701449668633
],
[
3.4424334962708274,
3.5327960998375545,
12.156131860370214
],
[
2.462451104158485,
0.5560711165049451,
4.152980777341751
],
[
0.5194959949701694,
2.4558212751832085,
4.152726498016448
],
[
1.26595629882,
3.220098182933814,
10.085090702279082
],
[
3.210999486666142,
1.3224859414247734,
10.084806033040582
],
[
0.8182268330742091,
0.828399233362494,
6.456220809591107
],
[
2.8999707869086007,
2.9598305011196944,
7.7815811957470995
],
[
1.7493016282859706,
2.001352488660005,
-0.47863993233797214
]
] |
[
[
3.7984226358811277,
0,
-0.47863993220592466
],
[
-0.08957954915551593,
3.7973661975535022,
-0.4786399324564715
],
[
0,
0,
15.195081870000001
]
] |
[
38,
38,
60,
60,
81,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.461175
| 0
| 0.005907
| 42
| 42
|
[
"Nd",
"Ni",
"O",
"Sr",
"Tl"
] |
mp-1222087
|
mp-1222087
|
Mn3Sn2Pd5
|
# generated using pymatgen
data_Mn3Sn2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.70013959
_cell_length_b 18.70013959
_cell_length_c 18.70013919
_cell_angle_alpha 13.90477343
_cell_angle_beta 13.90477343
_cell_angle_gamma 13.90477464
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Sn2Pd5
_chemical_formula_sum 'Mn6 Sn4 Pd10'
_cell_volume 328.64808559
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09997100 0.09997100 0.09997100 1
Mn Mn1 1 0.90002900 0.90002900 0.90002900 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.69933000 0.69933000 0.69933000 1
Mn Mn4 1 0.30067000 0.30067000 0.30067000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Sn Sn6 1 0.60014800 0.60014800 0.60014800 1
Sn Sn7 1 0.19994800 0.19994800 0.19994800 1
Sn Sn8 1 0.80005200 0.80005200 0.80005200 1
Sn Sn9 1 0.39985200 0.39985200 0.39985200 1
Pd Pd10 1 0.74996900 0.74996900 0.74996900 1
Pd Pd11 1 0.54996300 0.54996300 0.54996300 1
Pd Pd12 1 0.15002900 0.15002900 0.15002900 1
Pd Pd13 1 0.34940800 0.34940800 0.34940800 1
Pd Pd14 1 0.95054100 0.95054100 0.95054100 1
Pd Pd15 1 0.04945900 0.04945900 0.04945900 1
Pd Pd16 1 0.84997100 0.84997100 0.84997100 1
Pd Pd17 1 0.45003700 0.45003700 0.45003700 1
Pd Pd18 1 0.65059200 0.65059200 0.65059200 1
Pd Pd19 1 0.25003100 0.25003100 0.25003100 1
|
# generated using pymatgen
data_Mn3Sn2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52709778
_cell_length_b 4.52709778
_cell_length_c 55.54973538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Sn2Pd5
_chemical_formula_sum 'Mn18 Sn12 Pd30'
_cell_volume 985.94428933
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.09997100 1.0
Mn Mn1 1 0.66666667 0.33333333 0.23336233 1.0
Mn Mn2 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn3 1 0.66666667 0.33333333 0.03266333 1.0
Mn Mn4 1 0.00000000 0.00000000 0.30067000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.66666667 0.33333333 0.43330433 1.0
Mn Mn7 1 0.33333333 0.66666667 0.56669567 1.0
Mn Mn8 1 1.00000000 1.00000000 0.50000000 1.0
Mn Mn9 1 0.33333333 0.66666667 0.36599667 1.0
Mn Mn10 1 0.66666667 0.33333333 0.63400333 1.0
Mn Mn11 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn12 1 0.33333333 0.66666667 0.76663767 1.0
Mn Mn13 1 0.00000000 0.00000000 0.90002900 1.0
Mn Mn14 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn15 1 0.00000000 0.00000000 0.69933000 1.0
Mn Mn16 1 0.33333333 0.66666667 0.96733667 1.0
Mn Mn17 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn18 1 0.33333333 0.66666667 0.26681467 1.0
Sn Sn19 1 0.00000000 0.00000000 0.19994800 1.0
Sn Sn20 1 0.66666667 0.33333333 0.13338533 1.0
Sn Sn21 1 0.33333333 0.66666667 0.06651867 1.0
Sn Sn22 1 0.00000000 0.00000000 0.60014800 1.0
Sn Sn23 1 0.66666667 0.33333333 0.53328133 1.0
Sn Sn24 1 0.33333333 0.66666667 0.46671867 1.0
Sn Sn25 1 0.00000000 0.00000000 0.39985200 1.0
Sn Sn26 1 0.66666667 0.33333333 0.93348133 1.0
Sn Sn27 1 0.33333333 0.66666667 0.86661467 1.0
Sn Sn28 1 0.00000000 0.00000000 0.80005200 1.0
Sn Sn29 1 0.66666667 0.33333333 0.73318533 1.0
Pd Pd30 1 0.66666667 0.33333333 0.08330233 1.0
Pd Pd31 1 0.33333333 0.66666667 0.21662967 1.0
Pd Pd32 1 0.00000000 0.00000000 0.15002900 1.0
Pd Pd33 1 0.33333333 0.66666667 0.01607467 1.0
Pd Pd34 1 0.66666667 0.33333333 0.28387433 1.0
Pd Pd35 1 0.00000000 0.00000000 0.04945900 1.0
Pd Pd36 1 0.66666667 0.33333333 0.18330433 1.0
Pd Pd37 1 0.33333333 0.66666667 0.11670367 1.0
Pd Pd38 1 0.33333333 0.66666667 0.31725867 1.0
Pd Pd39 1 0.00000000 0.00000000 0.25003100 1.0
Pd Pd40 1 0.33333333 0.66666667 0.41663567 1.0
Pd Pd41 1 0.00000000 0.00000000 0.54996300 1.0
Pd Pd42 1 0.66666667 0.33333333 0.48336233 1.0
Pd Pd43 1 0.00000000 0.00000000 0.34940800 1.0
Pd Pd44 1 0.33333333 0.66666667 0.61720767 1.0
Pd Pd45 1 0.66666667 0.33333333 0.38279233 1.0
Pd Pd46 1 0.33333333 0.66666667 0.51663767 1.0
Pd Pd47 1 0.00000000 0.00000000 0.45003700 1.0
Pd Pd48 1 0.00000000 0.00000000 0.65059200 1.0
Pd Pd49 1 0.66666667 0.33333333 0.58336433 1.0
Pd Pd50 1 0.00000000 0.00000000 0.74996900 1.0
Pd Pd51 1 0.66666667 0.33333333 0.88329633 1.0
Pd Pd52 1 0.33333333 0.66666667 0.81669567 1.0
Pd Pd53 1 0.66666667 0.33333333 0.68274133 1.0
Pd Pd54 1 0.00000000 0.00000000 0.95054100 1.0
Pd Pd55 1 0.33333333 0.66666667 0.71612567 1.0
Pd Pd56 1 0.00000000 0.00000000 0.84997100 1.0
Pd Pd57 1 0.66666667 0.33333333 0.78337033 1.0
Pd Pd58 1 0.66666667 0.33333333 0.98392533 1.0
Pd Pd59 1 0.33333333 0.66666667 0.91669767 1.0
|
[
[
0.6705359185463506,
0.39097192717987495,
13.201288523842905
],
[
6.036768385165231,
3.5198814921104673,
6.5948102817793774
],
[
3.3536521518557914,
1.9554267096451716,
9.898049402811136
],
[
4.69061911871462,
2.7349771217123156,
17.634149988765028
],
[
2.016685184996961,
1.1758762975780273,
2.161948816857247
],
[
0,
0,
0
],
[
4.025375263263899,
2.347090857880261,
4.389462947596116
],
[
1.3411120809185233,
0.7819673194802654,
7.7021078309380835
],
[
5.3661922227930585,
3.1288860998100776,
12.093990974684191
],
[
2.681929040447683,
1.563762561410082,
15.406635858026156
],
[
5.030270301350272,
2.9330188280117597,
14.848779242413285
],
[
3.6887691967821326,
2.1508246790331746,
7.149861670036563
],
[
1.0062901573815448,
0.5867414276427108,
10.447875367562665
],
[
2.3435857821512567,
1.3664834715274006,
18.181280735076786
],
[
6.3755677401543105,
3.7174265200256618,
3.816425101587839
],
[
0.33173656355727116,
0.1934268992646811,
15.979673704034434
],
[
5.701014146330037,
3.3241119916476323,
9.348223438059607
],
[
3.0185351069294497,
1.7600287402571688,
12.64623713558571
],
[
4.363718521560325,
2.5443699477629425,
1.6148180705454898
],
[
1.6770340023613106,
0.9778345912785839,
4.947319563208985
]
] |
[
[
4.493810237326238,
0,
0.5479798078111356
],
[
2.2134940663853446,
3.9108534192903432,
0.5479798078111356
],
[
0,
0,
18.70013919
]
] |
[
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.360464
| 0
| 0.011476
| 166
| 166
|
[
"Mn",
"Pd",
"Sn"
] |
mp-1187297
|
mp-1187297
|
Tb3Ce
|
# generated using pymatgen
data_Tb3Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15793204
_cell_length_b 7.15793204
_cell_length_c 5.74122500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000040
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ce
_chemical_formula_sum 'Tb6 Ce2'
_cell_volume 254.74773954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.16721800 0.33443500 0.25000000 1
Tb Tb1 1 0.66556500 0.83278200 0.25000000 1
Tb Tb2 1 0.16721800 0.83278200 0.25000000 1
Tb Tb3 1 0.83278200 0.66556500 0.75000000 1
Tb Tb4 1 0.33443500 0.16721800 0.75000000 1
Tb Tb5 1 0.83278200 0.16721800 0.75000000 1
Ce Ce6 1 0.33333300 0.66666700 0.75000000 1
Ce Ce7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Tb3Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15793204
_cell_length_b 7.15793204
_cell_length_c 5.74122500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Ce
_chemical_formula_sum 'Tb6 Ce2'
_cell_volume 254.74774036
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.16721750 0.33443500 0.25000000 1.0
Tb Tb1 1 0.66556500 0.83278250 0.25000000 1.0
Tb Tb2 1 0.16721750 0.83278250 0.25000000 1.0
Tb Tb3 1 0.83278250 0.66556500 0.75000000 1.0
Tb Tb4 1 0.33443500 0.16721750 0.75000000 1.0
Tb Tb5 1 0.83278250 0.16721750 0.75000000 1.0
Ce Ce6 1 0.33333333 0.66666667 0.75000000 1.0
Ce Ce7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.305918750000002,
5.162374778551162,
-1.7835705220947866
],
[
4.305918750000001,
2.073146164380063,
-0.000003564492729599754
],
[
4.305918750000002,
5.162374778551162,
1.7835634362430934
],
[
1.4353062500000004,
1.0365761816655101,
5.362536585371627
],
[
1.4353062500000016,
4.1258047958366095,
3.578969627769571
],
[
1.4353062500000011,
1.0365761816655101,
1.7954026270337466
],
[
1.4353062500000022,
4.132633973477783,
2.8851226857878222e-8
],
[
4.305918750000001,
2.0663169867388906,
3.5789660344256147
]
] |
[
[
5.741225,
0,
3.5154864097173815e-16
],
[
2.3733109612468713e-15,
6.198950960216673,
-3.5789659767231603
],
[
0,
0,
7.15793204
]
] |
[
65,
65,
65,
65,
65,
65,
58,
58
] |
[
1,
1,
1
] | 0.075382
| 0
| 0.075382
| 194
| 194
|
[
"Ce",
"Tb"
] |
mp-1217982
|
mp-1217982
|
SrNdMnO4
|
# generated using pymatgen
data_SrNdMnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95734133
_cell_length_b 6.95734133
_cell_length_c 6.95734133
_cell_angle_alpha 147.81538889
_cell_angle_beta 147.81538889
_cell_angle_gamma 46.15796405
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNdMnO4
_chemical_formula_sum 'Sr1 Nd1 Mn1 O4'
_cell_volume 95.21443656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64530100 0.64530100 0.00000000 1
Nd Nd1 1 0.35856600 0.35856600 0.00000000 1
Mn Mn2 1 0.00272100 0.00272100 0.00000000 1
O O3 1 0.83268100 0.83268100 0.00000000 1
O O4 1 0.17726000 0.17726000 0.00000000 1
O O5 1 0.99173500 0.49173500 0.50000000 1
O O6 1 0.49173500 0.99173500 0.50000000 1
|
# generated using pymatgen
data_SrNdMnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85695000
_cell_length_b 3.85695000
_cell_length_c 12.80102601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNdMnO4
_chemical_formula_sum 'Sr2 Nd2 Mn2 O8'
_cell_volume 190.42887353
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14530100 1.0
Sr Sr1 1 0.00000000 0.00000000 0.64530100 1.0
Nd Nd2 1 0.00000000 0.00000000 0.35856600 1.0
Nd Nd3 1 0.50000000 0.50000000 0.85856600 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00272100 1.0
Mn Mn5 1 0.50000000 0.50000000 0.50272100 1.0
O O6 1 0.50000000 0.50000000 0.33268100 1.0
O O7 1 0.00000000 0.00000000 0.17726000 1.0
O O8 1 0.50000000 0.00000000 0.49173500 1.0
O O9 1 0.00000000 0.50000000 0.49173500 1.0
O O10 1 0.00000000 0.00000000 0.83268100 1.0
O O11 1 0.50000000 0.50000000 0.67726000 1.0
O O12 1 0.00000000 0.50000000 0.99173500 1.0
O O13 1 0.50000000 0.00000000 0.99173500 1.0
|
[
[
2.192344975142103,
2.3830734028994613,
0.6420461995701632
],
[
1.2181917715249213,
1.324171352258943,
4.22265266740305
],
[
0.009244322691831655,
0.010048555215766648,
0.03204385777793683
],
[
2.8289496006457466,
3.0750610090480666,
2.8487268575745026
],
[
0.6022229475759204,
0.654614809829767,
2.087502473251409
],
[
3.523530382944194,
1.8159596835814091,
5.256371910888773
],
[
1.5164091185815347,
3.6624417151445567,
5.256371910833374
]
] |
[
[
3.7058207667205534,
0,
-1.0690910951160755
],
[
-0.3084217620047656,
3.6929640631262957,
-1.0690910952268742
],
[
0,
0,
6.95734133
]
] |
[
38,
60,
25,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.980558
| 0
| 0.025577
| 107
| 107
|
[
"Mn",
"Nd",
"O",
"Sr"
] |
mp-977383
|
mp-977383
|
ZnPd2Au
|
# generated using pymatgen
data_ZnPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47865313
_cell_length_b 4.47865313
_cell_length_c 4.47865313
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPd2Au
_chemical_formula_sum 'Zn1 Pd2 Au1'
_cell_volume 63.52245673
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ZnPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33377200
_cell_length_b 6.33377200
_cell_length_c 6.33377200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPd2Au
_chemical_formula_sum 'Zn4 Pd8 Au4'
_cell_volume 254.08982663
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd5 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd6 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd7 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.878627385318689,
2.742603725854694,
6.717979695
],
[
1.2928757951062302,
0.914201241951566,
2.239326565000002
],
[
2.58575159021246,
1.8284024839031303,
4.478653130000001
]
] |
[
[
3.8786273853186897,
0,
2.2393265650000003
],
[
1.2928757951062286,
3.6568049678062575,
2.2393265650000007
],
[
0,
0,
4.478653129999999
]
] |
[
30,
46,
46,
79
] |
[
1,
1,
1
] | -0.336701
| 0
| 0.01672
| 225
| 225
|
[
"Zn",
"Pd",
"Au"
] |
mp-1214231
|
mp-1214231
|
BaZr(AsO4)2
|
# generated using pymatgen
data_BaZr(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22870817
_cell_length_b 5.22870817
_cell_length_c 8.10755141
_cell_angle_alpha 87.79994005
_cell_angle_beta 87.79994005
_cell_angle_gamma 65.75052563
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZr(AsO4)2
_chemical_formula_sum 'Ba1 Zr1 As2 O8'
_cell_volume 201.88667641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.36495100 0.36495100 0.78334200 1
As As3 1 0.63505000 0.63505000 0.21665800 1
O O4 1 0.29949300 0.29949300 0.59083500 1
O O5 1 0.70050700 0.70050700 0.40916500 1
O O6 1 0.72594800 0.22852300 0.80625400 1
O O7 1 0.27405200 0.77147700 0.19374600 1
O O8 1 0.77147700 0.27405200 0.19374600 1
O O9 1 0.22852300 0.72594800 0.80625400 1
O O10 1 0.23233300 0.23233300 0.94503100 1
O O11 1 0.76766700 0.76766700 0.05496900 1
|
# generated using pymatgen
data_BaZr(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78270607
_cell_length_b 5.67641001
_cell_length_c 8.10755141
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.61984250
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZr(AsO4)2
_chemical_formula_sum 'Ba2 Zr2 As4 O16'
_cell_volume 403.77335337
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
As As4 1 0.63504900 0.00000000 0.78334200 1.0
As As5 1 0.36495100 0.00000000 0.21665800 1.0
As As6 1 0.13504900 0.50000000 0.78334200 1.0
As As7 1 0.86495100 0.50000000 0.21665800 1.0
O O8 1 0.70050700 0.00000000 0.59083500 1.0
O O9 1 0.29949300 0.00000000 0.40916500 1.0
O O10 1 0.52276450 0.75128750 0.80625400 1.0
O O11 1 0.47723550 0.24871250 0.19374600 1.0
O O12 1 0.47723550 0.75128750 0.19374600 1.0
O O13 1 0.52276450 0.24871250 0.80625400 1.0
O O14 1 0.76766700 0.00000000 0.94503100 1.0
O O15 1 0.23233300 0.00000000 0.05496900 1.0
O O16 1 0.20050700 0.50000000 0.59083500 1.0
O O17 1 0.79949300 0.50000000 0.40916500 1.0
O O18 1 0.02276450 0.25128750 0.80625400 1.0
O O19 1 0.97723550 0.74871250 0.19374600 1.0
O O20 1 0.97723550 0.25128750 0.19374600 1.0
O O21 1 0.02276450 0.74871250 0.80625400 1.0
O O22 1 0.26766700 0.50000000 0.94503100 1.0
O O23 1 0.73233300 0.50000000 0.05496900 1.0
|
[
[
0,
0,
4.053775705
],
[
0,
0,
0
],
[
4.6779056448430385,
3.026572125378853,
2.011505174083265
],
[
2.688299115635907,
1.739310662889025,
6.497494070266815
],
[
5.160083158231983,
3.338537592898759,
3.5985435719870207
],
[
2.206128968459089,
1.4273499612566722,
4.910456073811295
],
[
4.617698149281311,
1.3061010159914037,
1.7806685417448485
],
[
2.7485139774097616,
3.459786538164028,
6.728331104053467
],
[
4.282321877365194,
1.0891149215382618,
6.728331104053467
],
[
3.0838902493258784,
3.67677263261717,
1.7806685417448485
],
[
5.654797964660555,
3.658614601035838,
0.7538425562868774
],
[
1.7114141620305168,
1.1072729531195935,
7.755157089511439
]
] |
[
[
5.224853964994461,
0,
0.20072411789915814
],
[
2.1413581616966115,
4.765887554155432,
0.20072411789915814
],
[
0,
0,
8.10755141
]
] |
[
56,
40,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.620922
| 3.5173
| 0
| 12
| 12
|
[
"As",
"Ba",
"O",
"Zr"
] |
mp-567776
|
mp-567776
|
Cs2AgAuCl6
|
# generated using pymatgen
data_Cs2AgAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77603733
_cell_length_b 7.77603733
_cell_length_c 7.77603733
_cell_angle_alpha 122.70839977
_cell_angle_beta 122.70839977
_cell_angle_gamma 85.36962401
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgAuCl6
_chemical_formula_sum 'Cs2 Ag1 Au1 Cl6'
_cell_volume 317.73306977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.50000000 1
Cs Cs1 1 0.25000000 0.75000000 0.50000000 1
Ag Ag2 1 0.50000000 0.50000000 0.00000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.28992000 0.28992000 0.00000000 1
Cl Cl5 1 0.77611700 0.22388300 0.00000000 1
Cl Cl6 1 0.22388300 0.77611700 0.00000000 1
Cl Cl7 1 0.77611700 0.77611700 0.55223400 1
Cl Cl8 1 0.71008000 0.71008000 0.00000000 1
Cl Cl9 1 0.22388300 0.22388300 0.44776600 1
|
# generated using pymatgen
data_Cs2AgAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45556400
_cell_length_b 7.45556400
_cell_length_c 11.43224200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgAuCl6
_chemical_formula_sum 'Cs4 Ag2 Au2 Cl12'
_cell_volume 635.46613935
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.75000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.25000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Au Au6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl8 1 0.00000000 0.00000000 0.71008000 1.0
Cl Cl9 1 0.77611700 0.22388300 0.00000000 1.0
Cl Cl10 1 0.22388300 0.77611700 0.00000000 1.0
Cl Cl11 1 0.77611700 0.77611700 0.00000000 1.0
Cl Cl12 1 0.50000000 0.50000000 0.78992000 1.0
Cl Cl13 1 0.22388300 0.22388300 0.00000000 1.0
Cl Cl14 1 0.50000000 0.50000000 0.21008000 1.0
Cl Cl15 1 0.27611700 0.72388300 0.50000000 1.0
Cl Cl16 1 0.72388300 0.27611700 0.50000000 1.0
Cl Cl17 1 0.27611700 0.27611700 0.50000000 1.0
Cl Cl18 1 0.00000000 0.00000000 0.28992000 1.0
Cl Cl19 1 0.72388300 0.72388300 0.50000000 1.0
|
[
[
4.41915315135718,
1.5612302242243263,
0.31386950703249106
],
[
0.1714528303076362,
4.683690672672979,
0.3138695073294464
],
[
2.2953029908324076,
3.1224604484486527,
-3.5741491578190305
],
[
0,
0,
0
],
[
1.3309084862042635,
1.8105274664284667,
2.436422837757414
],
[
3.5628473426717524,
4.846789271737247,
-5.547915843838066
],
[
1.027758638993064,
1.3981316251600593,
6.175654858200003
],
[
4.641027529926881,
1.3981316251600588,
4.20188817201698
],
[
3.259697495460553,
4.434393430468839,
-1.8086838233954754
],
[
-0.05042154826206609,
4.846789271737246,
4.201888172344958
]
] |
[
[
6.543003311881952,
0,
-3.5741491581159868
],
[
-1.952397330217136,
6.244920896897306,
-3.574149157522075
],
[
0,
0,
7.77603733
]
] |
[
55,
55,
47,
79,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.451021
| 0.7578
| 0
| 139
| 139
|
[
"Ag",
"Au",
"Cl",
"Cs"
] |
mp-754221
|
mp-754221
|
LiFe2F5
|
# generated using pymatgen
data_LiFe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56921225
_cell_length_b 5.56921225
_cell_length_c 10.39088200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.22371201
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2F5
_chemical_formula_sum 'Li2 Fe4 F10'
_cell_volume 214.71389880
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81969900 0.18030100 0.25000000 1
Li Li1 1 0.18030100 0.81969900 0.75000000 1
Fe Fe2 1 0.86383400 0.13616600 0.56929600 1
Fe Fe3 1 0.86383400 0.13616600 0.93070400 1
Fe Fe4 1 0.13616600 0.86383400 0.06929600 1
Fe Fe5 1 0.13616600 0.86383400 0.43070400 1
F F6 1 0.94453000 0.05547000 0.11492300 1
F F7 1 0.68135900 0.31864100 0.06513800 1
F F8 1 0.94453000 0.05547000 0.38507700 1
F F9 1 0.68135900 0.31864100 0.43486200 1
F F10 1 0.76745100 0.23254900 0.75000000 1
F F11 1 0.23254900 0.76745100 0.25000000 1
F F12 1 0.05547000 0.94453000 0.61492300 1
F F13 1 0.05547000 0.94453000 0.88507700 1
F F14 1 0.31864100 0.68135900 0.56513800 1
F F15 1 0.31864100 0.68135900 0.93486200 1
|
# generated using pymatgen
data_LiFe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97134600
_cell_length_b 10.40638800
_cell_length_c 10.39088200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2F5
_chemical_formula_sum 'Li4 Fe8 F20'
_cell_volume 429.42779786
_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 0.18030100 0.75000000 1.0
Li Li1 1 0.50000000 0.31969900 0.25000000 1.0
Li Li2 1 0.50000000 0.68030100 0.75000000 1.0
Li Li3 1 0.00000000 0.81969900 0.25000000 1.0
Fe Fe4 1 0.00000000 0.13616600 0.06929600 1.0
Fe Fe5 1 0.00000000 0.13616600 0.43070400 1.0
Fe Fe6 1 0.50000000 0.36383400 0.56929600 1.0
Fe Fe7 1 0.50000000 0.36383400 0.93070400 1.0
Fe Fe8 1 0.50000000 0.63616600 0.06929600 1.0
Fe Fe9 1 0.50000000 0.63616600 0.43070400 1.0
Fe Fe10 1 0.00000000 0.86383400 0.56929600 1.0
Fe Fe11 1 0.00000000 0.86383400 0.93070400 1.0
F F12 1 0.00000000 0.05547000 0.61492300 1.0
F F13 1 0.00000000 0.31864100 0.56513800 1.0
F F14 1 0.00000000 0.05547000 0.88507700 1.0
F F15 1 0.00000000 0.31864100 0.93486200 1.0
F F16 1 0.00000000 0.23254900 0.25000000 1.0
F F17 1 0.50000000 0.26745100 0.75000000 1.0
F F18 1 0.50000000 0.44453000 0.11492300 1.0
F F19 1 0.50000000 0.44453000 0.38507700 1.0
F F20 1 0.50000000 0.18135900 0.06513800 1.0
F F21 1 0.50000000 0.18135900 0.43486200 1.0
F F22 1 0.50000000 0.55547000 0.61492300 1.0
F F23 1 0.50000000 0.81864100 0.56513800 1.0
F F24 1 0.50000000 0.55547000 0.88507700 1.0
F F25 1 0.50000000 0.81864100 0.93486200 1.0
F F26 1 0.50000000 0.73254900 0.25000000 1.0
F F27 1 0.00000000 0.76745100 0.75000000 1.0
F F28 1 0.00000000 0.94453000 0.11492300 1.0
F F29 1 0.00000000 0.94453000 0.38507700 1.0
F F30 1 0.00000000 0.68135900 0.06513800 1.0
F F31 1 0.00000000 0.68135900 0.43486200 1.0
|
[
[
-1.6356930315826591e-15,
1.8762821634372608,
7.7931615
],
[
1.9856730005661614,
3.3269118383632312,
2.5977205
],
[
-9.192750250073845e-16,
1.4169962288983322,
4.4753944409279995
],
[
-9.192750250073845e-16,
1.4169962288983322,
0.7200465590719993
],
[
1.9856730005661616,
3.786197772902161,
9.670835440928
],
[
1.9856730005661616,
3.786197772902161,
5.915487559072001
],
[
-9.580900606865436e-16,
0.5772423425597463,
9.196730667914
],
[
-2.195408617100434e-15,
3.3159018798554207,
9.714040728284
],
[
-9.580900606865436e-16,
0.5772423425597463,
6.389592332085998
],
[
-2.195408617100434e-15,
3.3159018798554207,
5.872282271715999
],
[
-1.6258260752899592e-15,
2.4199951238494055,
2.597720499999999
],
[
1.9856730005661616,
2.7831988779510866,
7.793161500000001
],
[
1.9856730005661611,
4.625951659240746,
4.001289667914001
],
[
1.9856730005661611,
4.625951659240746,
1.1941513320860002
],
[
1.985673000566162,
1.8872921219450711,
4.518599728284
],
[
1.985673000566162,
1.8872921219450711,
0.6768412717160012
]
] |
[
[
3.9713460011323263,
0,
1.1249907622716976e-15
],
[
-1.9856730005661658,
5.203194001800492,
3.410158977867364e-16
],
[
0,
0,
10.390882
]
] |
[
3,
3,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.681664
| 3.0918
| 0.053943
| 63
| 63
|
[
"F",
"Fe",
"Li"
] |
mp-1227116
|
mp-1227116
|
CaFeSi2Rh
|
# generated using pymatgen
data_CaFeSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68035025
_cell_length_b 5.68035025
_cell_length_c 5.68035025
_cell_angle_alpha 137.96923803
_cell_angle_beta 137.96923803
_cell_angle_gamma 60.95011520
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFeSi2Rh
_chemical_formula_sum 'Ca1 Fe1 Si2 Rh1'
_cell_volume 81.26107213
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Si Si2 1 0.63191100 0.63191100 0.00000000 1
Si Si3 1 0.36808900 0.36808900 0.00000000 1
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_CaFeSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07415800
_cell_length_b 4.07415800
_cell_length_c 9.79122000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFeSi2Rh
_chemical_formula_sum 'Ca2 Fe2 Si4 Rh2'
_cell_volume 162.52214418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.25000000 1.0
Si Si4 1 0.50000000 0.50000000 0.86808900 1.0
Si Si5 1 0.00000000 0.00000000 0.63191100 1.0
Si Si6 1 0.00000000 0.00000000 0.36808900 1.0
Si Si7 1 0.50000000 0.50000000 0.13191100 1.0
Rh Rh8 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.712046115027798,
0.9403783184062704,
1.3791064699852609
],
[
2.048567186913702,
2.376941614249698,
-0.3479293462313704
],
[
1.1932931176445383,
1.3845716593753823,
3.106142285934714
],
[
0.5298141895304428,
2.8211349552188105,
1.3791064697180824
]
] |
[
[
3.803162077776475,
0,
-1.4610686548811493
],
[
-0.5613017732182346,
3.7615132736250807,
-1.4610686554155072
],
[
0,
0,
5.68035025
]
] |
[
20,
26,
14,
14,
45
] |
[
1,
1,
1
] | -0.673484
| 0
| 0.013101
| 119
| 119
|
[
"Ca",
"Fe",
"Rh",
"Si"
] |
mp-1025180
|
mp-1025180
|
Mn(CrSe2)2
|
# generated using pymatgen
data_Mn(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05640883
_cell_length_b 7.05640883
_cell_length_c 6.45370707
_cell_angle_alpha 63.04430400
_cell_angle_beta 63.04430400
_cell_angle_gamma 30.59769143
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(CrSe2)2
_chemical_formula_sum 'Mn1 Cr2 Se4'
_cell_volume 144.38050396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.74084100 0.74084100 0.27361000 1
Cr Cr2 1 0.25915900 0.25915900 0.72639000 1
Se Se3 1 0.87164500 0.87164500 0.45699600 1
Se Se4 1 0.12835500 0.12835500 0.54300400 1
Se Se5 1 0.63717800 0.63717800 0.02230000 1
Se Se6 1 0.36282200 0.36282200 0.97770000 1
|
# generated using pymatgen
data_Mn(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.61269799
_cell_length_b 3.72371800
_cell_length_c 6.45370707
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.03139658
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(CrSe2)2
_chemical_formula_sum 'Mn2 Cr4 Se8'
_cell_volume 288.76100749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.24084100 0.50000000 0.72639000 1.0
Cr Cr3 1 0.25915900 0.00000000 0.27361000 1.0
Cr Cr4 1 0.74084100 0.00000000 0.72639000 1.0
Cr Cr5 1 0.75915900 0.50000000 0.27361000 1.0
Se Se6 1 0.37164500 0.50000000 0.54300400 1.0
Se Se7 1 0.12835500 0.00000000 0.45699600 1.0
Se Se8 1 0.13717800 0.50000000 0.97770000 1.0
Se Se9 1 0.36282200 0.00000000 0.02230000 1.0
Se Se10 1 0.87164500 0.00000000 0.54300400 1.0
Se Se11 1 0.62835500 0.50000000 0.45699600 1.0
Se Se12 1 0.63717800 0.00000000 0.97770000 1.0
Se Se13 1 0.86282200 0.50000000 0.02230000 1.0
|
[
[
0,
0,
0
],
[
0.7118788168526088,
1.5586532922502114,
2.602396675861037
],
[
2.0796249111908565,
4.137970706325176,
0.5460212856321898
],
[
0.09530656649986591,
2.603334380852957,
0.3484097095957417
],
[
2.6961971615435987,
3.093289617722431,
2.8000082518974816
],
[
1.2853237003066473,
0.12703471516823076,
4.698724060749759
],
[
1.5061800277368178,
5.569589283407156,
-1.5503060992565347
]
] |
[
[
3.5917596136851015,
0,
-0.9825164656587762
],
[
-0.8002558856416369,
5.696623998575389,
-2.925474402847998
],
[
0,
0,
7.05640883
]
] |
[
25,
24,
24,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.770481
| 0
| 0
| 12
| 12
|
[
"Mn",
"Cr",
"Se"
] |
mp-1221847
|
mp-1221847
|
Mn5Fe5C4
|
# generated using pymatgen
data_Mn5Fe5C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48220513
_cell_length_b 4.99945512
_cell_length_c 6.23565941
_cell_angle_alpha 97.11234893
_cell_angle_beta 68.98878583
_cell_angle_gamma 89.89569907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5Fe5C4
_chemical_formula_sum 'Mn5 Fe5 C4'
_cell_volume 129.27663259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63314200 0.69084900 0.56896600 1
Mn Mn1 1 0.80364600 0.19324200 0.56773200 1
Mn Mn2 1 0.37226100 0.30859300 0.43165200 1
Mn Mn3 1 0.43301200 0.74865800 0.99890200 1
Mn Mn4 1 0.56766500 0.24892500 0.99882200 1
Fe Fe5 1 0.81402200 0.91892100 0.20189200 1
Fe Fe6 1 0.01246500 0.58017000 0.80024600 1
Fe Fe7 1 0.18267500 0.08069200 0.80226600 1
Fe Fe8 1 0.98413000 0.41978600 0.19973000 1
Fe Fe9 1 0.20194400 0.80864900 0.42877100 1
C C10 1 0.57311300 0.57744500 0.22269400 1
C C11 1 0.79472000 0.92294000 0.77767200 1
C C12 1 0.42508800 0.42337200 0.77663100 1
C C13 1 0.20211500 0.07775800 0.22402400 1
|
# generated using pymatgen
data_Mn5Fe5C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48220513
_cell_length_b 4.99945512
_cell_length_c 6.23565941
_cell_angle_alpha 97.11234893
_cell_angle_beta 111.01121417
_cell_angle_gamma 90.10430093
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5Fe5C4
_chemical_formula_sum 'Mn5 Fe5 C4'
_cell_volume 129.27663273
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63314200 0.30915100 0.43103400 1.0
Mn Mn1 1 0.80364600 0.80675800 0.43226800 1.0
Mn Mn2 1 0.37226100 0.69140700 0.56834800 1.0
Mn Mn3 1 0.43301200 0.25134200 0.00109800 1.0
Mn Mn4 1 0.56766500 0.75107500 0.00117800 1.0
Fe Fe5 1 0.81402200 0.08107900 0.79810800 1.0
Fe Fe6 1 0.01246500 0.41983000 0.19975400 1.0
Fe Fe7 1 0.18267500 0.91930800 0.19773400 1.0
Fe Fe8 1 0.98413000 0.58021400 0.80027000 1.0
Fe Fe9 1 0.20194400 0.19135100 0.57122900 1.0
C C10 1 0.57311300 0.42255500 0.77730600 1.0
C C11 1 0.79472000 0.07706000 0.22232800 1.0
C C12 1 0.42508800 0.57662800 0.22336900 1.0
C C13 1 0.20211500 0.92224200 0.77597600 1.0
|
[
[
2.5726669571606915,
1.5317838055468873,
1.4788928642763215
],
[
3.1629276193238782,
3.9973308816578164,
0.9045477370130426
],
[
1.3864829747995535,
3.4257888398929865,
2.51777742490267
],
[
1.7495940480557393,
1.2453513178148077,
-0.8446288413964504
],
[
2.1893213186862317,
3.7214323154417355,
-1.369869875919038
],
[
3.385950896595898,
0.40173086669600366,
3.6183281721562324
],
[
-0.05175358449982982,
2.080176984977405,
0.9656867679999122
],
[
0.536813848146323,
4.554994506599356,
0.3703651253429444
],
[
3.974176436163467,
2.874848889221065,
3.049460301297099
],
[
0.797610891502759,
0.9481074393264212,
3.118997717127925
],
[
2.2934266448389278,
2.0936788364031327,
3.664401454266706
],
[
3.306182484244935,
0.3818174938960033,
0.06146819402181812
],
[
1.6359291077624911,
2.8570809482255934,
0.352756997495998
],
[
0.6174282193862757,
4.569531912868379,
3.9430271425489773
]
] |
[
[
4.184184509176533,
0,
-1.6070976387778808
],
[
-0.24750361909991017,
4.954807862652513,
-0.6190092888022788
],
[
0,
0,
6.23565941
]
] |
[
25,
25,
25,
25,
25,
26,
26,
26,
26,
26,
6,
6,
6,
6
] |
[
1,
1,
1
] | 0.01198
| 0
| 0.054519
| 1
| 1
|
[
"C",
"Fe",
"Mn"
] |
mp-1210897
|
mp-1210897
|
LiV4O8
|
# generated using pymatgen
data_LiV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82395200
_cell_length_b 6.64911573
_cell_length_c 6.39998350
_cell_angle_alpha 106.29948507
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.71153968
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV4O8
_chemical_formula_sum 'Li1 V4 O8'
_cell_volume 149.01092960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.89833200 0.79666300 0.32440700 1
V V2 1 0.10166800 0.20333700 0.67559300 1
V V3 1 0.79263700 0.58527400 0.71036100 1
V V4 1 0.20736300 0.41472600 0.28963900 1
O O5 1 0.85169700 0.70339400 0.98970800 1
O O6 1 0.14830300 0.29660600 0.01029200 1
O O7 1 0.74226700 0.48453400 0.36024100 1
O O8 1 0.25773300 0.51546600 0.63975900 1
O O9 1 0.94660600 0.89321300 0.65632400 1
O O10 1 0.05339400 0.10678700 0.34367600 1
O O11 1 0.63401900 0.26803800 0.69305400 1
O O12 1 0.36598100 0.73196200 0.30694600 1
|
# generated using pymatgen
data_LiV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.73657533
_cell_length_b 3.82395200
_cell_length_c 6.39998350
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.03971552
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV4O8
_chemical_formula_sum 'Li2 V8 O16'
_cell_volume 298.02185928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
V V2 1 0.10166850 0.00000000 0.67559300 1.0
V V3 1 0.39833150 0.50000000 0.32440700 1.0
V V4 1 0.20736300 0.00000000 0.28963900 1.0
V V5 1 0.29263700 0.50000000 0.71036100 1.0
V V6 1 0.60166850 0.50000000 0.67559300 1.0
V V7 1 0.89833150 0.00000000 0.32440700 1.0
V V8 1 0.70736300 0.50000000 0.28963900 1.0
V V9 1 0.79263700 0.00000000 0.71036100 1.0
O O10 1 0.14830300 0.00000000 0.01029200 1.0
O O11 1 0.35169700 0.50000000 0.98970800 1.0
O O12 1 0.25773300 0.00000000 0.63975900 1.0
O O13 1 0.24226700 0.50000000 0.36024100 1.0
O O14 1 0.05339350 0.00000000 0.34367600 1.0
O O15 1 0.44660650 0.50000000 0.65632400 1.0
O O16 1 0.36598100 0.00000000 0.30694600 1.0
O O17 1 0.13401900 0.50000000 0.69305400 1.0
O O18 1 0.64830300 0.50000000 0.01029200 1.0
O O19 1 0.85169700 0.00000000 0.98970800 1.0
O O20 1 0.75773300 0.50000000 0.63975900 1.0
O O21 1 0.74226700 0.00000000 0.36024100 1.0
O O22 1 0.55339350 0.50000000 0.34367600 1.0
O O23 1 0.94660650 0.00000000 0.65632400 1.0
O O24 1 0.86598100 0.50000000 0.30694600 1.0
O O25 1 0.63401900 0.00000000 0.69305400 1.0
|
[
[
0,
0,
0
],
[
0.00801819347985709,
4.133977992051128,
0.02671313570316752
],
[
3.1151453549362227,
1.9850581614482843,
3.7266050011304093
],
[
0.6032585717829093,
1.772311512463416,
2.0092951585803247
],
[
2.5199049766331707,
4.346724641035996,
1.744022978253254
],
[
0.5376014142199094,
0.06297712009181643,
1.790608487811474
],
[
2.585562134196171,
6.056059033407596,
1.9627096490221043
],
[
0.5989224481330362,
3.91470845052663,
1.9948526742704018
],
[
2.5242411002830436,
2.204327702972782,
1.758465462563175
],
[
0.010214247805119552,
2.1029658690900646,
0.03401431540910473
],
[
3.1129493006109605,
4.0160702844093485,
3.719303821424472
],
[
1.174855049618494,
1.8782136711720308,
3.9131322351577156
],
[
1.9483084987975854,
4.240822482327382,
-0.15981409832413843
]
] |
[
[
3.6624458556173844,
0,
-1.0995904933087788
],
[
-0.5392823072013048,
6.119036153499412,
-1.7962070998576443
],
[
0,
0,
6.64911573
]
] |
[
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.44268
| 0
| 0.059464
| 12
| 12
|
[
"Li",
"O",
"V"
] |
mp-15605
|
mp-15605
|
ScSi3Ni2
|
# generated using pymatgen
data_ScSi3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19802246
_cell_length_b 12.19802246
_cell_length_c 12.19802246
_cell_angle_alpha 162.12361942
_cell_angle_beta 162.12361942
_cell_angle_gamma 25.38573553
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi3Ni2
_chemical_formula_sum 'Sc2 Si6 Ni4'
_cell_volume 170.96654659
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85041700 0.85041700 0.00000000 1
Sc Sc1 1 0.14958300 0.14958300 0.00000000 1
Si Si2 1 0.45029900 0.95029900 0.50000000 1
Si Si3 1 0.95029900 0.45029900 0.50000000 1
Si Si4 1 0.54970100 0.04970100 0.50000000 1
Si Si5 1 0.30606100 0.30606100 0.00000000 1
Si Si6 1 0.69393900 0.69393900 0.00000000 1
Si Si7 1 0.04970100 0.54970100 0.50000000 1
Ni Ni8 1 0.25000000 0.75000000 0.50000000 1
Ni Ni9 1 0.75000000 0.25000000 0.50000000 1
Ni Ni10 1 0.40022700 0.40022700 0.00000000 1
Ni Ni11 1 0.59977300 0.59977300 0.00000000 1
|
# generated using pymatgen
data_ScSi3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79038600
_cell_length_b 3.79038600
_cell_length_c 23.79985201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSi3Ni2
_chemical_formula_sum 'Sc4 Si12 Ni8'
_cell_volume 341.93309365
_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 0.50000000 0.50000000 0.64958300 1.0
Sc Sc1 1 0.00000000 0.00000000 0.85041700 1.0
Sc Sc2 1 0.00000000 0.00000000 0.14958300 1.0
Sc Sc3 1 0.50000000 0.50000000 0.35041700 1.0
Si Si4 1 0.00000000 0.50000000 0.54970100 1.0
Si Si5 1 0.50000000 0.00000000 0.54970100 1.0
Si Si6 1 0.50000000 0.00000000 0.95029900 1.0
Si Si7 1 0.00000000 0.00000000 0.69393900 1.0
Si Si8 1 0.50000000 0.50000000 0.80606100 1.0
Si Si9 1 0.00000000 0.50000000 0.95029900 1.0
Si Si10 1 0.50000000 0.00000000 0.04970100 1.0
Si Si11 1 0.00000000 0.50000000 0.04970100 1.0
Si Si12 1 0.00000000 0.50000000 0.45029900 1.0
Si Si13 1 0.50000000 0.50000000 0.19393900 1.0
Si Si14 1 0.00000000 0.00000000 0.30606100 1.0
Si Si15 1 0.50000000 0.00000000 0.45029900 1.0
Ni Ni16 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni17 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni18 1 0.00000000 0.00000000 0.59977300 1.0
Ni Ni19 1 0.50000000 0.50000000 0.90022700 1.0
Ni Ni20 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni21 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni22 1 0.50000000 0.50000000 0.09977300 1.0
Ni Ni23 1 0.00000000 0.00000000 0.40022700 1.0
|
[
[
3.1054973596802418,
3.183290933328655,
7.547154122355877
],
[
0.5462374476910146,
0.5599208478665174,
3.4730523363462154
],
[
1.5980611641559255,
3.5571704124579924,
10.160691263415348
],
[
3.5165513035786424,
1.6855645218604052,
10.160691263660967
],
[
2.053673643215331,
0.18604136873718108,
0.8595151952867451
],
[
1.1176536068788545,
1.1456511409643761,
7.1061943610868825
],
[
2.5340812004924023,
2.597560640230796,
3.9140120976152084
],
[
0.13518350379261487,
2.057647259334768,
0.8595151950411262
],
[
0.8666223339742701,
2.8074088358963802,
5.510103229228236
],
[
2.7851124733969868,
0.935802945298793,
5.510103229473856
],
[
1.4615228667497762,
1.4981344215524002,
9.29256210544538
],
[
2.1902119406214813,
2.245077359642772,
1.72764435325671
]
] |
[
[
3.7443575431083445,
0,
-0.5889080004033341
],
[
-0.09262273573708793,
3.7432117811951735,
-0.5889080008945736
],
[
0,
0,
12.19802246
]
] |
[
21,
21,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.628796
| 0
| 0.016718
| 139
| 139
|
[
"Sc",
"Si",
"Ni"
] |
mp-1006891
|
mp-1006891
|
KSmSe2
|
# generated using pymatgen
data_KSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06610458
_cell_length_b 8.06610458
_cell_length_c 8.06610418
_cell_angle_alpha 30.97586052
_cell_angle_beta 30.97586052
_cell_angle_gamma 30.97585667
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSmSe2
_chemical_formula_sum 'K1 Sm1 Se2'
_cell_volume 123.31771728
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.76354900 0.76354900 0.76354900 1
Se Se3 1 0.23645100 0.23645100 0.23645100 1
|
# generated using pymatgen
data_KSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30787021
_cell_length_b 4.30787021
_cell_length_c 23.01923390
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSmSe2
_chemical_formula_sum 'K3 Sm3 Se6'
_cell_volume 369.95313961
_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
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Sm Sm3 1 0.66666667 0.33333333 0.83333333 1.0
Sm Sm4 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm5 1 1.00000000 1.00000000 0.50000000 1.0
Se Se6 1 0.00000000 0.00000000 0.76354900 1.0
Se Se7 1 0.33333333 0.66666667 0.90311767 1.0
Se Se8 1 0.66666667 0.33333333 0.09688233 1.0
Se Se9 1 0.00000000 0.00000000 0.23645100 1.0
Se Se10 1 0.33333333 0.66666667 0.43021567 1.0
Se Se11 1 0.66666667 0.33333333 0.56978433 1.0
|
[
[
0,
0,
0
],
[
3.0338884055051665,
1.8413363842855708,
5.183405509909266
],
[
4.633044916270129,
2.811901109769727,
7.478417605232141
],
[
1.4347318947402043,
0.870771658801415,
2.8883934145863934
]
] |
[
[
4.1514376449371655,
0,
1.150353419909268
],
[
1.9163391660731677,
3.6826727685711416,
1.150353419909268
],
[
0,
0,
8.06610418
]
] |
[
19,
62,
34,
34
] |
[
1,
1,
1
] | -1.985577
| 1.9651
| 0
| 166
| 166
|
[
"K",
"Se",
"Sm"
] |
mp-4985
|
mp-4985
|
Dy(MnSi)2
|
# generated using pymatgen
data_Dy(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84641949
_cell_length_b 5.84641949
_cell_length_c 5.84641949
_cell_angle_alpha 141.08162136
_cell_angle_beta 141.08162136
_cell_angle_gamma 56.21463386
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(MnSi)2
_chemical_formula_sum 'Dy1 Mn2 Si2'
_cell_volume 78.24791616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.62029700 0.62029700 0.00000000 1
Si Si4 1 0.37970300 0.37970300 0.00000000 1
|
# generated using pymatgen
data_Dy(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89529800
_cell_length_b 3.89529800
_cell_length_c 10.31386399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(MnSi)2
_chemical_formula_sum 'Dy2 Mn4 Si4'
_cell_volume 156.49583197
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.87970300 1.0
Si Si7 1 0.00000000 0.00000000 0.62029700 1.0
Si Si8 1 0.00000000 0.00000000 0.37970300 1.0
Si Si9 1 0.50000000 0.50000000 0.12029700 1.0
|
[
[
0,
0,
0
],
[
2.6399745375860273,
0.9110163191587939,
1.6255482865879562
],
[
0.5743341261418239,
2.733048957476382,
1.6255482864098003
],
[
1.9938260211843957,
2.2604027589009696,
-0.20325756867068126
],
[
1.2204826425434567,
1.3836625177342061,
3.4543541416684374
]
] |
[
[
3.6727947433081307,
0,
-1.2976614583229666
],
[
-0.45848607958027837,
3.6440652766351755,
-1.2976614586792778
],
[
0,
0,
5.846419490000001
]
] |
[
66,
25,
25,
14,
14
] |
[
1,
1,
1
] | -0.603692
| 0
| 0
| 139
| 139
|
[
"Dy",
"Mn",
"Si"
] |
mp-1216977
|
mp-1216977
|
V2FeGe
|
# generated using pymatgen
data_V2FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67308382
_cell_length_b 4.67308382
_cell_length_c 4.62222500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13403359
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2FeGe
_chemical_formula_sum 'V4 Fe2 Ge2'
_cell_volume 100.93854409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49730000 0.49730000 0.50000000 1
V V1 1 0.23932400 0.00595500 0.75000000 1
V V2 1 0.00595500 0.23932400 0.25000000 1
V V3 1 0.49730000 0.49730000 0.00000000 1
Fe Fe4 1 0.74924500 0.00727000 0.75000000 1
Fe Fe5 1 0.00727000 0.74924500 0.25000000 1
Ge Ge6 1 0.50801400 0.99559100 0.25000000 1
Ge Ge7 1 0.99559100 0.50801400 0.75000000 1
|
# generated using pymatgen
data_V2FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60100400
_cell_length_b 6.61646400
_cell_length_c 4.62222500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2FeGe
_chemical_formula_sum 'V8 Fe4 Ge4'
_cell_volume 201.87708791
_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 0.49730000 0.00000000 0.50000000 1.0
V V1 1 0.12263950 0.11668450 0.75000000 1.0
V V2 1 0.12263950 0.88331550 0.25000000 1.0
V V3 1 0.49730000 0.00000000 0.00000000 1.0
V V4 1 0.99730000 0.50000000 0.50000000 1.0
V V5 1 0.62263950 0.61668450 0.75000000 1.0
V V6 1 0.62263950 0.38331550 0.25000000 1.0
V V7 1 0.99730000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.37825750 0.37098750 0.75000000 1.0
Fe Fe9 1 0.37825750 0.62901250 0.25000000 1.0
Fe Fe10 1 0.87825750 0.87098750 0.75000000 1.0
Fe Fe11 1 0.87825750 0.12901250 0.25000000 1.0
Ge Ge12 1 0.75180250 0.75621150 0.25000000 1.0
Ge Ge13 1 0.75180250 0.24378850 0.75000000 1.0
Ge Ge14 1 0.25180250 0.25621150 0.25000000 1.0
Ge Ge15 1 0.25180250 0.74378850 0.75000000 1.0
|
[
[
2.3111125,
2.3491528084852513,
2.3294200313685165
],
[
3.4666687499999997,
4.645242895386358,
1.129247876194905
],
[
1.1555562499999998,
3.5546929813951214,
0.03614382019812145
],
[
-1.4384412338097386e-16,
2.3491528084852513,
2.3294200313685165
],
[
3.4666687499999997,
4.63909780697745,
3.512137075372882
],
[
1.15555625,
1.1717959269777585,
0.036714538753992804
],
[
1.15555625,
0.02060357018621788,
2.3740402023187834
],
[
3.46666875,
2.2990855254335094,
4.657858517136705
]
] |
[
[
4.622225,
0,
2.8302965255944373e-16
],
[
-2.861430741614759e-16,
4.673071033390197,
0.010931863303195287
],
[
0,
0,
4.67308382
]
] |
[
23,
23,
23,
23,
26,
26,
32,
32
] |
[
1,
1,
1
] | -0.299361
| 0
| 0
| 40
| 40
|
[
"Fe",
"Ge",
"V"
] |
mp-8716
|
mp-8716
|
K2MnSe2
|
# generated using pymatgen
data_K2MnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24811747
_cell_length_b 8.24811747
_cell_length_c 8.24811747
_cell_angle_alpha 133.03485925
_cell_angle_beta 128.62127735
_cell_angle_gamma 72.14476932
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MnSe2
_chemical_formula_sum 'K4 Mn2 Se4'
_cell_volume 313.37154162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47889300 0.14540500 0.33348700 1
K K1 1 0.52110700 0.85459500 0.66651300 1
K K2 1 0.18808200 0.35459500 0.83348700 1
K K3 1 0.81191800 0.64540500 0.16651300 1
Mn Mn4 1 0.00000000 0.25000000 0.25000000 1
Mn Mn5 1 0.00000000 0.75000000 0.75000000 1
Se Se6 1 0.09042300 0.89530200 0.19512100 1
Se Se7 1 0.90957700 0.10469800 0.80487900 1
Se Se8 1 0.29981800 0.60469800 0.69512100 1
Se Se9 1 0.70018200 0.39530200 0.30487900 1
|
# generated using pymatgen
data_K2MnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57325600
_cell_length_b 7.15098200
_cell_length_c 13.33347401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MnSe2
_chemical_formula_sum 'K8 Mn4 Se8'
_cell_volume 626.74308424
_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 0.83348750 0.64540550 1.0
K K1 1 0.50000000 0.66651250 0.85459450 1.0
K K2 1 0.00000000 0.33348750 0.85459450 1.0
K K3 1 0.50000000 0.16651250 0.64540550 1.0
K K4 1 0.50000000 0.33348750 0.14540550 1.0
K K5 1 0.00000000 0.16651250 0.35459450 1.0
K K6 1 0.50000000 0.83348750 0.35459450 1.0
K K7 1 0.00000000 0.66651250 0.14540550 1.0
Mn Mn8 1 0.75000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.25000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.25000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.75000000 0.50000000 0.50000000 1.0
Se Se12 1 0.50000000 0.19512100 0.89530200 1.0
Se Se13 1 0.00000000 0.30487900 0.60469800 1.0
Se Se14 1 0.50000000 0.69512100 0.60469800 1.0
Se Se15 1 0.00000000 0.80487900 0.89530200 1.0
Se Se16 1 0.00000000 0.69512100 0.39530200 1.0
Se Se17 1 0.50000000 0.80487900 0.10469800 1.0
Se Se18 1 0.00000000 0.19512100 0.10469800 1.0
Se Se19 1 0.50000000 0.30487900 0.39530200 1.0
|
[
[
4.450433219350282,
3.283944965577337,
1.9957070919166247
],
[
0.23168430183426322,
3.017918117392835,
0.5332727419756083
],
[
2.7976106454518646,
5.116596070598976,
-1.8086972697572654
],
[
1.884506875732681,
1.1852670123711957,
4.337677103649497
],
[
0.16046674265711958,
6.301863082970172,
4.493414202494298
],
[
3.1749005950087374,
6.301863082970172,
3.1837912900929215
],
[
-0.5937626007273604,
5.732029717418761,
-1.36669728766846
],
[
5.275880121911905,
0.5698333655514121,
3.895677121560694
],
[
1.4402592532758198,
4.412451097160221,
3.3151187318641804
],
[
3.2418582679087256,
1.8894119858099512,
-0.7861388979719476
]
] |
[
[
6.028867704703235,
0,
-2.619245824802752
],
[
-1.3467501835186892,
6.301863082970172,
-3.0998918113050142
],
[
0,
0,
8.24811747
]
] |
[
19,
19,
19,
19,
25,
25,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.127218
| 1.074
| 0
| 72
| 72
|
[
"K",
"Mn",
"Se"
] |
mp-568944
|
mp-568944
|
Yb5Au3
|
# generated using pymatgen
data_Yb5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05117658
_cell_length_b 9.05117658
_cell_length_c 9.05117658
_cell_angle_alpha 129.26907983
_cell_angle_beta 129.26907983
_cell_angle_gamma 74.57799658
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Au3
_chemical_formula_sum 'Yb10 Au6'
_cell_volume 433.05591420
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52537200 0.02537200 0.83716300 1
Yb Yb1 1 0.31179100 0.47462800 0.50000000 1
Yb Yb2 1 0.47462800 0.97462800 0.16283700 1
Yb Yb3 1 0.02537200 0.18820900 0.50000000 1
Yb Yb4 1 0.18820900 0.68820900 0.16283700 1
Yb Yb5 1 0.68820900 0.52537200 0.50000000 1
Yb Yb6 1 0.50000000 0.50000000 0.00000000 1
Yb Yb7 1 0.97462800 0.81179100 0.50000000 1
Yb Yb8 1 0.81179100 0.31179100 0.83716300 1
Yb Yb9 1 0.00000000 0.00000000 0.00000000 1
Au Au10 1 0.63291100 0.86708900 0.50000000 1
Au Au11 1 0.25000000 0.25000000 0.00000000 1
Au Au12 1 0.36708900 0.13291100 0.50000000 1
Au Au13 1 0.13291100 0.63291100 0.76582100 1
Au Au14 1 0.86708900 0.36708900 0.23417900 1
Au Au15 1 0.75000000 0.75000000 0.00000000 1
|
# generated using pymatgen
data_Yb5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75487600
_cell_length_b 7.75487600
_cell_length_c 14.40204800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5Au3
_chemical_formula_sum 'Yb20 Au12'
_cell_volume 866.11182752
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.16858100 0.66858100 0.14320900 1.0
Yb Yb1 1 0.16858100 0.33141900 0.35679100 1.0
Yb Yb2 1 0.33141900 0.83141900 0.35679100 1.0
Yb Yb3 1 0.66858100 0.83141900 0.14320900 1.0
Yb Yb4 1 0.83141900 0.33141900 0.14320900 1.0
Yb Yb5 1 0.33141900 0.16858100 0.14320900 1.0
Yb Yb6 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb7 1 0.83141900 0.66858100 0.35679100 1.0
Yb Yb8 1 0.66858100 0.16858100 0.35679100 1.0
Yb Yb9 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb10 1 0.66858100 0.16858100 0.64320900 1.0
Yb Yb11 1 0.66858100 0.83141900 0.85679100 1.0
Yb Yb12 1 0.83141900 0.33141900 0.85679100 1.0
Yb Yb13 1 0.16858100 0.33141900 0.64320900 1.0
Yb Yb14 1 0.33141900 0.83141900 0.64320900 1.0
Yb Yb15 1 0.83141900 0.66858100 0.64320900 1.0
Yb Yb16 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb17 1 0.33141900 0.16858100 0.85679100 1.0
Yb Yb18 1 0.16858100 0.66858100 0.85679100 1.0
Yb Yb19 1 0.50000000 0.50000000 0.00000000 1.0
Au Au20 1 0.63291100 0.86708900 0.50000000 1.0
Au Au21 1 0.00000000 0.00000000 0.25000000 1.0
Au Au22 1 0.36708900 0.13291100 0.50000000 1.0
Au Au23 1 0.13291100 0.63291100 0.50000000 1.0
Au Au24 1 0.36708900 0.86708900 0.00000000 1.0
Au Au25 1 0.50000000 0.50000000 0.25000000 1.0
Au Au26 1 0.13291100 0.36708900 0.00000000 1.0
Au Au27 1 0.50000000 0.50000000 0.75000000 1.0
Au Au28 1 0.86708900 0.63291100 0.00000000 1.0
Au Au29 1 0.63291100 0.13291100 0.00000000 1.0
Au Au30 1 0.86708900 0.36708900 0.50000000 1.0
Au Au31 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
2.5974856489549065,
4.699062581359417,
2.4270918057848294
],
[
0.906226674775099,
5.5428753648736695,
-1.140239842808748
],
[
2.8347687680580544,
2.128896049462641,
-0.020145531568013134
],
[
-0.6496742030913359,
3.5872182817922464,
4.629112647409327
],
[
1.278867890191619,
0.17323896638121739,
5.74920695865006
],
[
4.5260277422378605,
1.2850832659483888,
3.5471861170255616
],
[
2.7161272085064807,
3.4139793154110296,
-3.322115152891593
],
[
6.081928620104296,
3.2407403490298123,
-2.2221663731925103
],
[
4.153386526821342,
6.654719664440842,
-3.3422606844332456
],
[
0,
0,
0
],
[
4.225634937485879,
0.9075108095811907,
-2.544148870658219
],
[
1.3580636042532404,
1.7069896577055148,
2.8645307135542035
],
[
1.206619479527082,
5.920447821240868,
4.951095144875033
],
[
0.35317380384117547,
2.5064753337884693,
-1.6610518473654126
],
[
5.079080613171786,
4.32148329703359,
4.067998121582228
],
[
4.074190812759721,
5.120968973116544,
-0.45758443933738935
]
] |
[
[
7.007257141332539,
0,
-3.322115152972541
],
[
-1.5750027243195777,
6.827958630822059,
-3.3221151528106447
],
[
0,
0,
9.05117658
]
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.809237
| 0
| 0
| 140
| 140
|
[
"Au",
"Yb"
] |
mp-1104674
|
mp-1104674
|
Nd(MnGe)6
|
# generated using pymatgen
data_Nd(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22668972
_cell_length_b 5.22703643
_cell_length_c 8.17795500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99779863
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(MnGe)6
_chemical_formula_sum 'Nd1 Mn6 Ge6'
_cell_volume 193.49387776
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00002100 0.00000000 0.00000000 1
Mn Mn1 1 0.49999800 0.00000000 0.25228200 1
Mn Mn2 1 0.49997800 0.49999600 0.25227400 1
Mn Mn3 1 0.99998200 0.50000400 0.25227400 1
Mn Mn4 1 0.49999800 0.00000000 0.74771800 1
Mn Mn5 1 0.49997800 0.49999600 0.74772600 1
Mn Mn6 1 0.99998200 0.50000400 0.74772600 1
Ge Ge7 1 0.33333600 0.66673100 0.00000000 1
Ge Ge8 1 0.66660500 0.33326900 0.00000000 1
Ge Ge9 1 0.33333600 0.66665300 0.50000000 1
Ge Ge10 1 0.66668300 0.33334700 0.50000000 1
Ge Ge11 1 0.99995300 0.00000000 0.34755600 1
Ge Ge12 1 0.99995300 0.00000000 0.65244400 1
|
# generated using pymatgen
data_Nd(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22686308
_cell_length_b 5.22686308
_cell_length_c 8.17795500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(MnGe)6
_chemical_formula_sum 'Nd1 Mn6 Ge6'
_cell_volume 193.48958573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.00000000 0.25228200 1.0
Mn Mn2 1 0.50000000 0.50000000 0.25228200 1.0
Mn Mn3 1 0.00000000 0.50000000 0.25228200 1.0
Mn Mn4 1 0.50000000 0.00000000 0.74771800 1.0
Mn Mn5 1 0.50000000 0.50000000 0.74771800 1.0
Mn Mn6 1 0.00000000 0.50000000 0.74771800 1.0
Ge Ge7 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge8 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge9 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge10 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.34755600 1.0
Ge Ge12 1 0.00000000 0.00000000 0.65244400 1.0
|
[
[
0.00010976048412000001,
0,
6.720891277521094e-21
],
[
2.6133344066205604,
0,
2.0631508433100003
],
[
1.30656818107809,
2.26340526557942,
2.0630854196700006
],
[
3.919913041082648,
2.263441480353387,
2.0630854196700006
],
[
2.6133344066205604,
0,
6.114804156690001
],
[
1.30656818107809,
2.26340526557942,
6.114869580330001
],
[
3.919913041082648,
2.263441480353387,
6.1148695803300015
],
[
3.798330251293519e-7,
3.0178978306218713,
3.200565950297765e-16
],
[
2.613513175065852,
1.5086576881702807,
3.2002892764537143e-16
],
[
3.798330251293519e-7,
3.0178978306218713,
4.0889775
],
[
2.6133450499165125,
1.5089489153109357,
4.0889775
],
[
5.22644406558316,
0,
2.8422973279800003
],
[
5.22644406558316,
0,
5.335657672020001
]
] |
[
[
5.22668972,
0,
3.200424417867188e-16
],
[
-2.6133442902504624,
4.526846745932807,
3.2006367165130537e-16
],
[
0,
0,
8.177955
]
] |
[
60,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.281482
| 0
| 0
| 191
| 191
|
[
"Ge",
"Mn",
"Nd"
] |
mp-1189861
|
mp-1189861
|
Mn7BiO12
|
# generated using pymatgen
data_Mn7BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55021688
_cell_length_b 6.55021688
_cell_length_c 7.58876181
_cell_angle_alpha 54.87220055
_cell_angle_beta 54.87220055
_cell_angle_gamma 70.46887287
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7BiO12
_chemical_formula_sum 'Mn7 Bi1 O12'
_cell_volume 217.79426688
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1
Bi Bi7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.81936100 0.17009100 0.31432700 1
O O9 1 0.82990900 0.18063900 0.68567300 1
O O10 1 0.18063900 0.82990900 0.68567300 1
O O11 1 0.17009100 0.81936100 0.31432700 1
O O12 1 0.30258300 0.30258300 0.86651200 1
O O13 1 0.69741700 0.69741700 0.13348800 1
O O14 1 0.68549900 0.68549900 0.49580000 1
O O15 1 0.31450100 0.31450100 0.50420000 1
O O16 1 0.13368200 0.51761800 0.16635200 1
O O17 1 0.48238200 0.86631800 0.83364800 1
O O18 1 0.86631800 0.48238200 0.83364800 1
O O19 1 0.51761800 0.13368200 0.16635200 1
|
# generated using pymatgen
data_Mn7BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70041200
_cell_length_b 7.55794600
_cell_length_c 7.58876181
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.78597577
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7BiO12
_chemical_formula_sum 'Mn14 Bi2 O24'
_cell_volume 435.58853366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn5 1 0.75000000 0.75000000 0.50000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn9 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.75000000 0.25000000 0.00000000 1.0
Mn Mn11 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn12 1 0.25000000 0.25000000 0.50000000 1.0
Mn Mn13 1 0.25000000 0.75000000 0.50000000 1.0
Bi Bi14 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.50527400 0.67536500 0.31432700 1.0
O O17 1 0.49472600 0.67536500 0.68567300 1.0
O O18 1 0.99472600 0.82463500 0.68567300 1.0
O O19 1 0.00527400 0.82463500 0.31432700 1.0
O O20 1 0.19741700 0.50000000 0.86651200 1.0
O O21 1 0.30258300 0.00000000 0.13348800 1.0
O O22 1 0.81450100 0.50000000 0.49580000 1.0
O O23 1 0.68549900 0.00000000 0.50420000 1.0
O O24 1 0.67435000 0.19196800 0.16635200 1.0
O O25 1 0.82565000 0.69196800 0.83364800 1.0
O O26 1 0.82565000 0.30803200 0.83364800 1.0
O O27 1 0.67435000 0.80803200 0.16635200 1.0
O O28 1 0.00527400 0.17536500 0.31432700 1.0
O O29 1 0.99472600 0.17536500 0.68567300 1.0
O O30 1 0.49472600 0.32463500 0.68567300 1.0
O O31 1 0.50527400 0.32463500 0.31432700 1.0
O O32 1 0.69741700 0.00000000 0.86651200 1.0
O O33 1 0.80258300 0.50000000 0.13348800 1.0
O O34 1 0.31450100 0.00000000 0.49580000 1.0
O O35 1 0.18549900 0.50000000 0.50420000 1.0
O O36 1 0.17435000 0.69196800 0.16635200 1.0
O O37 1 0.32565000 0.19196800 0.83364800 1.0
O O38 1 0.32565000 0.80803200 0.83364800 1.0
O O39 1 0.17435000 0.30803200 0.16635200 1.0
|
[
[
3.0906852948799535,
0,
2.2062603616199388
],
[
-1.5413207161851359,
2.677538564273559,
2.2028263978160076
],
[
1.5493645786948176,
2.677538564273559,
-2.1704592998552217
],
[
3.0906852948799535,
6.608069432004953e-18,
5.496033391265523
],
[
-1.5413207161851363,
2.6775385642735596,
-1.0869466318295766
],
[
0,
0,
3.289773029645584
],
[
1.5493645786948176,
2.677538564273559,
1.1193137297903624
],
[
0,
0,
0
],
[
4.717862916966338,
0.7159095511612074,
-0.020928298070240905
],
[
3.475419552811937,
2.76098137609058,
1.6150208020761172
],
[
-1.6191337595767028,
4.63916757738591,
2.259555757650964
],
[
-0.3766903954223026,
2.5940957524565382,
0.6236066575046063
],
[
3.789733679591934,
0.9055167670516749,
3.8223408247171813
],
[
-0.6910045222022988,
4.449560361495444,
-1.583713365136457
],
[
1.3851674228027826,
0.9708701283284645,
2.186482626174953
],
[
1.7135617345868532,
4.384207000218654,
0.05214483340577091
],
[
2.0568846683097814,
1.6067052111865059,
-0.6030552610685999
],
[
-0.14786918869169347,
1.6923650249347448,
4.508317644147753
],
[
1.0418444890798537,
3.748371917360613,
2.841682720649323
],
[
3.2465983460813286,
3.662712103612373,
-2.269690184567029
]
] |
[
[
6.181370589759907,
0,
-2.1670253360512906
],
[
-3.0826414323702718,
5.355077128547118,
-2.173893263659153
],
[
0,
0,
6.579546059291168
]
] |
[
25,
25,
25,
25,
25,
25,
25,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.934271
| 0
| 0.041006
| 12
| 12
|
[
"Bi",
"Mn",
"O"
] |
mp-560625
|
mp-560625
|
RePbClO4
|
# generated using pymatgen
data_RePbClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68451500
_cell_length_b 5.83482400
_cell_length_c 9.60144900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RePbClO4
_chemical_formula_sum 'Re2 Pb2 Cl2 O8'
_cell_volume 262.43948326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.24253800 0.00000000 0.13243900 1
Re Re1 1 0.74253800 0.50000000 0.86756100 1
Pb Pb2 1 0.75417300 0.50000000 0.32406900 1
Pb Pb3 1 0.25417300 0.00000000 0.67593100 1
Cl Cl4 1 0.66842600 0.00000000 0.46715600 1
Cl Cl5 1 0.16842600 0.50000000 0.53284400 1
O O6 1 0.62958500 0.25014500 0.77960300 1
O O7 1 0.12958500 0.75014500 0.22039700 1
O O8 1 0.63173900 0.50000000 0.04169900 1
O O9 1 0.61326400 0.00000000 0.13341200 1
O O10 1 0.62958500 0.74985500 0.77960300 1
O O11 1 0.12958500 0.24985500 0.22039700 1
O O12 1 0.13173900 0.00000000 0.95830100 1
O O13 1 0.11326400 0.50000000 0.86658800 1
|
# generated using pymatgen
data_RePbClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68451500
_cell_length_b 5.83482400
_cell_length_c 9.60144900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RePbClO4
_chemical_formula_sum 'Re2 Pb2 Cl2 O8'
_cell_volume 262.43948326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.24253800 0.00000000 0.13243900 1.0
Re Re1 1 0.74253800 0.50000000 0.86756100 1.0
Pb Pb2 1 0.75417300 0.50000000 0.32406900 1.0
Pb Pb3 1 0.25417300 0.00000000 0.67593100 1.0
Cl Cl4 1 0.66842600 0.00000000 0.46715600 1.0
Cl Cl5 1 0.16842600 0.50000000 0.53284400 1.0
O O6 1 0.62958500 0.25014500 0.77960300 1.0
O O7 1 0.12958500 0.75014500 0.22039700 1.0
O O8 1 0.63173900 0.50000000 0.04169900 1.0
O O9 1 0.61326400 0.00000000 0.13341200 1.0
O O10 1 0.62958500 0.74985500 0.77960300 1.0
O O11 1 0.12958500 0.24985500 0.22039700 1.0
O O12 1 0.13173900 0.00000000 0.95830100 1.0
O O13 1 0.11326400 0.50000000 0.86658800 1.0
|
[
[
1.13617289907,
0,
1.2716063041110002
],
[
3.4784303990700005,
2.917412,
8.329842695889
],
[
3.532934731095,
2.917412,
3.1115319759810007
],
[
1.190677231095,
0,
6.489917024019
],
[
3.13125162339,
0,
4.485374509044001
],
[
0.7889941233899997,
2.917412,
5.1160744909560005
],
[
2.949300376275,
1.45955204948,
7.485318444747001
],
[
0.6070428762749999,
4.37696404948,
2.1161305552530005
],
[
2.9593908215850004,
2.917412,
0.40037082185100037
],
[
2.87284440696,
0,
1.2809485139880004
],
[
2.9493003762749996,
4.37527195052,
7.485318444747001
],
[
0.607042876275,
1.45785995052,
2.1161305552530005
],
[
0.617133321585,
0,
9.201078178149
],
[
0.5305869069599998,
2.917412,
8.320500486012001
]
] |
[
[
4.684515,
0,
2.8684381501538816e-16
],
[
-3.5727992675940784e-16,
5.834824,
3.5727992675940784e-16
],
[
0,
0,
9.601449
]
] |
[
75,
75,
82,
82,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.980096
| 3.3721
| 0.010749
| 31
| 31
|
[
"Cl",
"O",
"Pb",
"Re"
] |
mp-28295
|
mp-28295
|
CsIO3
|
# generated using pymatgen
data_CsIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76897800
_cell_length_b 6.73925800
_cell_length_c 6.82515100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsIO3
_chemical_formula_sum 'Cs2 I2 O6'
_cell_volume 219.35607471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99534500 0.00000000 0.48939800 1
Cs Cs1 1 0.00465500 0.50000000 0.98939800 1
I I2 1 0.47585200 0.00000000 0.00639600 1
I I3 1 0.52414800 0.50000000 0.50639600 1
O O4 1 0.90451800 0.50000000 0.46721500 1
O O5 1 0.48738900 0.71012200 0.67500000 1
O O6 1 0.48738900 0.28987800 0.67500000 1
O O7 1 0.51261100 0.21012200 0.17500000 1
O O8 1 0.09548200 0.00000000 0.96721500 1
O O9 1 0.51261100 0.78987800 0.17500000 1
|
# generated using pymatgen
data_CsIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76897800
_cell_length_b 6.73925800
_cell_length_c 6.82515100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsIO3
_chemical_formula_sum 'Cs2 I2 O6'
_cell_volume 219.35607471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99534500 0.00000000 0.51060200 1.0
Cs Cs1 1 0.00465500 0.50000000 0.01060200 1.0
I I2 1 0.47585200 0.00000000 0.99360400 1.0
I I3 1 0.52414800 0.50000000 0.49360400 1.0
O O4 1 0.90451800 0.50000000 0.53278500 1.0
O O5 1 0.48738900 0.71012200 0.32500000 1.0
O O6 1 0.48738900 0.28987800 0.32500000 1.0
O O7 1 0.51261100 0.21012200 0.82500000 1.0
O O8 1 0.09548200 0.00000000 0.03278500 1.0
O O9 1 0.51261100 0.78987800 0.82500000 1.0
|
[
[
4.74677840741,
0,
3.340215249098
],
[
0.022199592589999796,
3.369629,
6.752790749098001
],
[
2.2693277192559997,
0,
0.043653665796000135
],
[
2.4996502807439995,
3.369629,
3.456229165796
],
[
4.313626442604,
3.369629,
3.1888129244650005
],
[
2.3243474184419997,
4.7856953694760005,
4.6069769250000006
],
[
2.324347418442,
1.9535626305240004,
4.6069769250000006
],
[
2.444630581558,
1.416066369476,
1.1944014250000001
],
[
0.455351557396,
0,
6.601388424465
],
[
2.4446305815579996,
5.323191630524,
1.1944014250000003
]
] |
[
[
4.768978,
0,
2.920156821452073e-16
],
[
-4.126605369164097e-16,
6.739258,
4.126605369164097e-16
],
[
0,
0,
6.825151
]
] |
[
55,
55,
53,
53,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.375241
| 3.0624
| 0
| 31
| 31
|
[
"Cs",
"I",
"O"
] |
mp-1112090
|
mp-1112090
|
K2AgSbI6
|
# generated using pymatgen
data_K2AgSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51164656
_cell_length_b 8.51164656
_cell_length_c 8.51164656
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgSbI6
_chemical_formula_sum 'K2 Ag1 Sb1 I6'
_cell_volume 436.03941317
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.74846300 0.25153700 0.25153700 1
I I5 1 0.25153700 0.25153700 0.74846300 1
I I6 1 0.25153700 0.74846300 0.74846300 1
I I7 1 0.25153700 0.74846300 0.25153700 1
I I8 1 0.74846300 0.25153700 0.74846300 1
I I9 1 0.74846300 0.74846300 0.25153700 1
|
# generated using pymatgen
data_K2AgSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.03728600
_cell_length_b 12.03728600
_cell_length_c 12.03728600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgSbI6
_chemical_formula_sum 'K8 Ag4 Sb4 I24'
_cell_volume 1744.15765411
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
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
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.25153700 0.00000000 1.0
I I17 1 0.75153700 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.74846300 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.75153700 1.0
I I20 1 0.00000000 0.50000000 0.24846300 1.0
I I21 1 0.74846300 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.75153700 0.50000000 1.0
I I23 1 0.75153700 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.24846300 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.25153700 1.0
I I26 1 0.00000000 0.00000000 0.74846300 1.0
I I27 1 0.74846300 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.25153700 0.50000000 1.0
I I29 1 0.25153700 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.74846300 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.25153700 1.0
I I32 1 0.50000000 0.50000000 0.74846300 1.0
I I33 1 0.24846300 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.75153700 0.00000000 1.0
I I35 1 0.25153700 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.24846300 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.75153700 1.0
I I38 1 0.50000000 0.00000000 0.24846300 1.0
I I39 1 0.24846300 0.50000000 0.00000000 1.0
|
[
[
2.4571007163314764,
1.7374325785763123,
4.255823279999999
],
[
7.3713021489944275,
5.212297735728932,
12.76746984
],
[
4.914201432662952,
3.4748651571526215,
8.511646559999999
],
[
0,
0,
0
],
[
3.693204202099216,
5.201616000235846,
6.396817320762721
],
[
2.4722069715354817,
1.7481143140693987,
8.51164656
],
[
6.135198663226687,
1.7481143140693987,
10.62647579923728
],
[
3.693204202099216,
5.201616000235846,
10.62647579923728
],
[
6.135198663226687,
1.7481143140693987,
6.396817320762721
],
[
7.356195893790421,
5.201616000235844,
8.511646559999997
]
] |
[
[
7.371302148994429,
0,
4.2558232799999995
],
[
2.457100716331475,
6.949730314305243,
4.2558232799999995
],
[
0,
0,
8.51164656
]
] |
[
19,
19,
47,
51,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.958209
| 1.0827
| 0.065459
| 225
| 225
|
[
"Ag",
"I",
"K",
"Sb"
] |
mp-753151
|
mp-753151
|
LiVCoO4
|
# generated using pymatgen
data_LiVCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20290063
_cell_length_b 5.20264510
_cell_length_c 6.30451401
_cell_angle_alpha 89.90410208
_cell_angle_beta 89.91177755
_cell_angle_gamma 66.72254353
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVCoO4
_chemical_formula_sum 'Li2 V2 Co2 O8'
_cell_volume 156.76456410
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33717800 0.33716400 0.75003600 1
Li Li1 1 0.66282100 0.66283600 0.24996400 1
V V2 1 0.64709800 0.64712500 0.75026100 1
V V3 1 0.35290300 0.35287700 0.24973900 1
Co Co4 1 0.00000000 0.00000000 0.50000100 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.23851900 0.23848000 0.02853700 1
O O7 1 0.23796600 0.23788500 0.47208900 1
O O8 1 0.76203300 0.76211400 0.52791300 1
O O9 1 0.76148000 0.76152000 0.97146300 1
O O10 1 0.23564200 0.72474100 0.24927800 1
O O11 1 0.27516500 0.76446200 0.75074300 1
O O12 1 0.72483500 0.23553900 0.24925700 1
O O13 1 0.76435900 0.27525800 0.75072200 1
|
# generated using pymatgen
data_LiVCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72217933
_cell_length_b 8.69091743
_cell_length_c 6.30451401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVCoO4
_chemical_formula_sum 'Li4 V4 Co4 O16'
_cell_volume 313.52971091
_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 0.33717850 0.75000000 1.0
Li Li1 1 0.50000000 0.66282150 0.25000000 1.0
Li Li2 1 0.00000000 0.83717850 0.75000000 1.0
Li Li3 1 0.00000000 0.16282150 0.25000000 1.0
V V4 1 0.50000000 0.64711900 0.75000000 1.0
V V5 1 0.50000000 0.35288100 0.25000000 1.0
V V6 1 0.00000000 0.14711900 0.75000000 1.0
V V7 1 0.00000000 0.85288100 0.25000000 1.0
Co Co8 1 0.50000000 0.00000000 0.50000000 1.0
Co Co9 1 0.50000000 0.00000000 0.00000000 1.0
Co Co10 1 0.00000000 0.50000000 0.50000000 1.0
Co Co11 1 0.00000000 0.50000000 0.00000000 1.0
O O12 1 0.50000000 0.23850700 0.02853700 1.0
O O13 1 0.50000000 0.23850700 0.47146300 1.0
O O14 1 0.50000000 0.76149300 0.52853700 1.0
O O15 1 0.50000000 0.76149300 0.97146300 1.0
O O16 1 0.25544350 0.48019900 0.25000000 1.0
O O17 1 0.25544350 0.51980100 0.75000000 1.0
O O18 1 0.74455650 0.48019900 0.25000000 1.0
O O19 1 0.74455650 0.51980100 0.75000000 1.0
O O20 1 0.00000000 0.73850700 0.02853700 1.0
O O21 1 0.00000000 0.73850700 0.47146300 1.0
O O22 1 0.00000000 0.26149300 0.52853700 1.0
O O23 1 0.00000000 0.26149300 0.97146300 1.0
O O24 1 0.75544350 0.98019900 0.25000000 1.0
O O25 1 0.75544350 0.01980100 0.75000000 1.0
O O26 1 0.24455650 0.98019900 0.25000000 1.0
O O27 1 0.24455650 0.01980100 0.75000000 1.0
|
[
[
4.811319364621047,
3.167886451449095,
1.5869834631188793
],
[
2.447413584067133,
1.611510761280033,
4.7342496758833255
],
[
2.5614801782376544,
1.686657148509386,
1.5803830004675892
],
[
4.6972382529887415,
3.0927305054348757,
4.740850105096375
],
[
0,
0,
3.152250700485989
],
[
0,
0,
0
],
[
5.527588561698905,
3.63941652952966,
6.137333726273771
],
[
5.531821150670643,
3.642059533545295,
3.340963539513534
],
[
1.726917000655351,
1.137337679183834,
2.9802569991684944
],
[
1.7311443869892755,
1.1399806831994677,
0.18389941272843474
],
[
3.0036640760530933,
3.6531668415603695,
4.741457763551994
],
[
2.7157471326981444,
3.4642709144176034,
1.5793021315556501
],
[
4.542978557259144,
1.3151215189190917,
4.741930990727434
],
[
4.255069963086741,
1.1262208123838922,
1.579775368135496
]
] |
[
[
5.202637812690504,
0,
0.008707842268352878
],
[
2.0560930799045964,
4.779392433336695,
0.008011278722574318
],
[
0,
0,
6.30451401
]
] |
[
3,
3,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.122733
| 1.9385
| 0.007018
| 63
| 63
|
[
"Co",
"Li",
"O",
"V"
] |
mp-1226790
|
mp-1226790
|
Ce2PrO6
|
# generated using pymatgen
data_Ce2PrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79552278
_cell_length_b 6.79552278
_cell_length_c 6.79552278
_cell_angle_alpha 146.47468139
_cell_angle_beta 131.74054590
_cell_angle_gamma 60.03966149
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2PrO6
_chemical_formula_sum 'Ce2 Pr1 O6'
_cell_volume 128.14292315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66772800 0.66772800 0.00000000 1
Ce Ce1 1 0.33227200 0.33227200 0.00000000 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.57136300 0.82860400 0.74275900 1
O O4 1 0.26488200 0.50000000 0.76488200 1
O O5 1 0.91415500 0.17139600 0.74275900 1
O O6 1 0.08584500 0.82860400 0.25724100 1
O O7 1 0.73511800 0.50000000 0.23511800 1
O O8 1 0.42863700 0.17139600 0.25724100 1
|
# generated using pymatgen
data_Ce2PrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91976400
_cell_length_b 5.55607400
_cell_length_c 11.76783800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2PrO6
_chemical_formula_sum 'Ce4 Pr2 O12'
_cell_volume 256.28584650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.33227200 1.0
Ce Ce1 1 0.50000000 0.50000000 0.16772800 1.0
Ce Ce2 1 0.50000000 0.50000000 0.83227200 1.0
Ce Ce3 1 0.00000000 0.00000000 0.66772800 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.74275900 0.17139600 1.0
O O7 1 0.50000000 0.26488200 0.00000000 1.0
O O8 1 0.50000000 0.24275900 0.32860400 1.0
O O9 1 0.00000000 0.25724100 0.17139600 1.0
O O10 1 0.50000000 0.73511800 0.00000000 1.0
O O11 1 0.50000000 0.75724100 0.32860400 1.0
O O12 1 0.50000000 0.24275900 0.67139600 1.0
O O13 1 0.00000000 0.76488200 0.50000000 1.0
O O14 1 0.00000000 0.74275900 0.82860400 1.0
O O15 1 0.50000000 0.75724100 0.67139600 1.0
O O16 1 0.00000000 0.23511800 0.50000000 1.0
O O17 1 0.00000000 0.25724100 0.82860400 1.0
|
[
[
1.019762491576821,
1.6694111980322082,
3.3855890370757775
],
[
2.049296868155029,
3.354819546755822,
0.008097737372918596
],
[
0,
0,
0
],
[
0.3500344307096292,
2.1535711937537076,
1.162106608146436
],
[
1.3736749457993465,
3.6934024566470867,
4.560570598052841
],
[
3.0511894964927566,
0.4313050882863287,
3.3343592244900275
],
[
0.017869863239094414,
4.592925656501701,
0.05932754995866851
],
[
1.6953844139325045,
1.3308282881409426,
-1.1668838236041452
],
[
2.7190249290222215,
2.8706595510343234,
2.231580166302259
]
] |
[
[
3.7532040618243276,
0,
-1.1304906420678325
],
[
-0.6841447020924767,
5.02423074478803,
-2.271345363483472
],
[
0,
0,
6.795522780000001
]
] |
[
58,
58,
59,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.614331
| 0
| 0.042172
| 71
| 71
|
[
"Ce",
"O",
"Pr"
] |
mp-754453
|
mp-754453
|
LaTiNO2
|
# generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59311600
_cell_length_b 5.59367663
_cell_length_c 8.00479965
_cell_angle_alpha 90.03583169
_cell_angle_beta 90.04114950
_cell_angle_gamma 90.38705349
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La4 Ti4 N4 O8'
_cell_volume 250.43299190
_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 0.50097500 0.99566000 0.76460800 1
La La1 1 0.50079600 0.99944500 0.23642200 1
La La2 1 0.00458900 0.49632500 0.24145500 1
La La3 1 0.00168200 0.49330900 0.76717400 1
Ti Ti4 1 0.51202000 0.49980000 0.00038700 1
Ti Ti5 1 0.50039500 0.49632100 0.51318000 1
Ti Ti6 1 0.99783300 0.98582200 0.00323800 1
Ti Ti7 1 0.00262400 0.99889300 0.50003300 1
N N8 1 0.29493500 0.80662400 0.99868600 1
N N9 1 0.49457800 0.49758000 0.74424700 1
N N10 1 0.69766300 0.20272100 0.99784000 1
N N11 1 0.79678800 0.70573800 0.00289900 1
O O12 1 0.19710700 0.70380100 0.49572000 1
O O13 1 0.18808300 0.30954800 0.00272200 1
O O14 1 0.29836000 0.19738300 0.49514700 1
O O15 1 0.48843900 0.49303400 0.25153700 1
O O16 1 0.70684000 0.80016800 0.49286000 1
O O17 1 0.80356800 0.29846400 0.49519000 1
O O18 1 0.00628700 0.01011300 0.74287600 1
O O19 1 0.00655600 0.00925000 0.25377800 1
|
# generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59311600
_cell_length_b 5.59367663
_cell_length_c 8.00479965
_cell_angle_alpha 90.03583169
_cell_angle_beta 90.04114950
_cell_angle_gamma 90.38705349
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTiNO2
_chemical_formula_sum 'La4 Ti4 N4 O8'
_cell_volume 250.43299164
_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 0.50097500 0.99566000 0.76460800 1.0
La La1 1 0.50079600 0.99944500 0.23642200 1.0
La La2 1 0.00458900 0.49632500 0.24145500 1.0
La La3 1 0.00168200 0.49330900 0.76717400 1.0
Ti Ti4 1 0.51202000 0.49980000 0.00038700 1.0
Ti Ti5 1 0.50039500 0.49632100 0.51318000 1.0
Ti Ti6 1 0.99783300 0.98582200 0.00323800 1.0
Ti Ti7 1 0.00262400 0.99889300 0.50003300 1.0
N N8 1 0.29493500 0.80662400 0.99868600 1.0
N N9 1 0.49457800 0.49758000 0.74424700 1.0
N N10 1 0.69766300 0.20272100 0.99784000 1.0
N N11 1 0.79678800 0.70573800 0.00289900 1.0
O O12 1 0.19710700 0.70380100 0.49572000 1.0
O O13 1 0.18808300 0.30954800 0.00272200 1.0
O O14 1 0.29836000 0.19738300 0.49514700 1.0
O O15 1 0.48843900 0.49303400 0.25153700 1.0
O O16 1 0.70684000 0.80016800 0.49286000 1.0
O O17 1 0.80356800 0.29846400 0.49519000 1.0
O O18 1 0.00628700 0.01011300 0.74287600 1.0
O O19 1 0.00655600 0.00925000 0.25377800 1.0
|
[
[
2.8287295072127905,
5.5692718884267425,
1.8857442405772422
],
[
2.8298737080580962,
5.59044346717621,
6.113779870085536
],
[
5.58620363916389,
2.7762176546445603,
6.069738474327843
],
[
5.602348849985274,
2.759347514219621,
1.861440979367965
],
[
2.748215244711165,
2.7956552335492897,
8.001489994164045
],
[
2.8131037316965375,
2.7761952804530154,
3.896625900110219
],
[
0.0493740210748482,
5.514242564321783,
7.982319985511831
],
[
5.616185913594511,
5.587355828742999,
4.001623569795182
],
[
3.9739912506278476,
4.511889970201005,
0.010507815369640296
],
[
2.845686456085452,
2.7832375572418075,
2.0469618970304846
],
[
1.6986662056008923,
1.1339296210491108,
0.01678505088639907
],
[
1.163257496906331,
3.9475792981484767,
7.983246242319135
],
[
4.517268829575251,
3.9367445958928045,
4.035897213360685
],
[
4.552842463056644,
1.7314715610938687,
7.980832014877498
],
[
3.931811907298466,
1.1040712624322917,
4.039119150489907
],
[
2.8798507951886125,
2.7578092885509013,
5.990966169845812
],
[
1.6699154296577787,
4.4757780250473544,
4.061175617986761
],
[
1.1099454905589408,
1.6694726763226395,
4.041157935477118
],
[
5.558332811736512,
0.05656754977367741,
2.054269793346611
],
[
5.5567956515633385,
0.051740317947840994,
5.96939935419191
]
] |
[
[
5.593114557527068,
0,
-0.004016943464461525
],
[
0.037789521666879274,
5.593547886253081,
0.00349817867223212
],
[
0,
0,
8.00479965
]
] |
[
57,
57,
57,
57,
22,
22,
22,
22,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.00971
| 0.5629
| 0.069699
| 1
| 1
|
[
"La",
"N",
"O",
"Ti"
] |
mp-1186429
|
mp-1186429
|
Pm
|
# generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65444240
_cell_length_b 3.65444240
_cell_length_c 3.65444240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm
_chemical_formula_sum Pm1
_cell_volume 34.51027056
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16816200
_cell_length_b 5.16816200
_cell_length_c 5.16816200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm
_chemical_formula_sum Pm4
_cell_volume 138.04108264
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
3.1648399550669732,
0,
1.8272212000000005
],
[
1.0549466516889912,
2.983839724797313,
1.8272212000000003
],
[
0,
0,
3.6544423999999998
]
] |
[
61
] |
[
1,
1,
1
] | 0.009558
| 0
| 0.009558
| 225
| 225
|
[
"Pm"
] |
mp-752974
|
mp-752974
|
VOF2
|
# generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73186612
_cell_length_b 9.67251416
_cell_length_c 6.17027439
_cell_angle_alpha 89.27706622
_cell_angle_beta 90.01123524
_cell_angle_gamma 89.97178432
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF2
_chemical_formula_sum 'V4 O4 F8'
_cell_volume 222.70772076
_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 0.53437500 0.49673300 0.24676100 1
V V1 1 0.03436600 0.99673300 0.99676600 1
V V2 1 0.53443900 0.49673300 0.74676400 1
V V3 1 0.03443400 0.99673300 0.49676200 1
O O4 1 0.98498600 0.49663800 0.74687600 1
O O5 1 0.98505100 0.49663800 0.24687600 1
O O6 1 0.48505400 0.99663800 0.99687600 1
O O7 1 0.48499100 0.99663800 0.49687600 1
F F8 1 0.98053800 0.12572600 0.24420600 1
F F9 1 0.98053800 0.12572400 0.74414500 1
F F10 1 0.48053800 0.62572100 0.49420500 1
F F11 1 0.48053800 0.62572200 0.99414600 1
F F12 1 0.48079800 0.36774600 0.49933900 1
F F13 1 0.48079900 0.36774500 0.99928000 1
F F14 1 0.98079900 0.86774300 0.74927900 1
F F15 1 0.98079900 0.86774100 0.24934000 1
|
# generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08513720
_cell_length_b 3.73186612
_cell_length_c 9.67251416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF2
_chemical_formula_sum 'V2 O2 F4'
_cell_volume 111.36274080
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.45912300 0.50000000 1.0
V V1 1 0.00000000 0.95912300 0.00000000 1.0
O O2 1 0.50000000 0.00850600 0.50000000 1.0
O O3 1 0.00000000 0.50850600 0.00000000 1.0
F F4 1 0.50000000 0.01298850 0.12899025 1.0
F F5 1 0.00000000 0.51298850 0.37100975 1.0
F F6 1 0.00000000 0.51298850 0.62899025 1.0
F F7 1 0.50000000 0.01298850 0.87100975 1.0
|
[
[
1.9939076892913017,
1.5224618491552586,
4.847664323116201
],
[
0.12700505266607345,
6.149830027982909,
-0.046063113121600524
],
[
1.9935223850493664,
4.607371911779323,
4.808738055691583
],
[
0.12788296442439634,
3.0649137955757375,
-0.007137010432336051
],
[
3.674903126130934,
4.608062927487256,
4.808820218092779
],
[
3.6757698372991348,
1.5231713742125117,
4.847746014888059
],
[
1.8089119893033154,
6.150508704124629,
-0.04598105414396205
],
[
1.8093010216660788,
3.065617150849884,
-0.0070550221126228045
],
[
3.658931260448835,
1.5066980533180245,
8.435613745303643
],
[
3.658307196694088,
4.59121324982327,
8.396711923042655
],
[
1.7926863580041075,
3.0491376601722906,
3.5808610384586927
],
[
1.7920622917528013,
6.133665196243749,
3.5419300429515577
],
[
1.7936502344091625,
3.0808133266413154,
6.075727709753379
],
[
1.7930299000235237,
6.165340862712773,
6.036816057436784
],
[
3.6592748049648107,
4.622888916292295,
1.2191224675845203
],
[
3.659898868719557,
1.5383737197870497,
1.2580629799021503
]
] |
[
[
3.731865667486199,
0,
-0.0018377817159229172
],
[
-0.0012482797996292876,
6.169783106549489,
-0.07785183250218228
],
[
0,
0,
9.672514159999999
]
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.798017
| 2.2187
| 0.062325
| 44
| 44
|
[
"F",
"O",
"V"
] |
mp-11945
|
mp-11945
|
SmAl4Ni
|
# generated using pymatgen
data_SmAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10149088
_cell_length_b 8.10149088
_cell_length_c 6.60899800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.68183334
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl4Ni
_chemical_formula_sum 'Sm2 Al8 Ni2'
_cell_volume 212.40229086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38527500 0.61472500 0.75000000 1
Sm Sm1 1 0.61472500 0.38527500 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
Al Al4 1 0.57814500 0.42185500 0.75000000 1
Al Al5 1 0.42185500 0.57814500 0.25000000 1
Al Al6 1 0.80968500 0.19031500 0.05283500 1
Al Al7 1 0.19031500 0.80968500 0.94716500 1
Al Al8 1 0.19031500 0.80968500 0.55283500 1
Al Al9 1 0.80968500 0.19031500 0.44716500 1
Ni Ni10 1 0.72547500 0.27452500 0.75000000 1
Ni Ni11 1 0.27452500 0.72547500 0.25000000 1
|
# generated using pymatgen
data_SmAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10044200
_cell_length_b 15.67555400
_cell_length_c 6.60899800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAl4Ni
_chemical_formula_sum 'Sm4 Al16 Ni4'
_cell_volume 424.80458192
_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 0.00000000 0.61472500 0.75000000 1.0
Sm Sm1 1 0.50000000 0.88527500 0.25000000 1.0
Sm Sm2 1 0.50000000 0.11472500 0.75000000 1.0
Sm Sm3 1 0.00000000 0.38527500 0.25000000 1.0
Al Al4 1 0.00000000 0.00000000 0.50000000 1.0
Al Al5 1 0.00000000 0.00000000 0.00000000 1.0
Al Al6 1 0.50000000 0.92185500 0.75000000 1.0
Al Al7 1 0.00000000 0.57814500 0.25000000 1.0
Al Al8 1 0.50000000 0.69031500 0.05283500 1.0
Al Al9 1 0.00000000 0.80968500 0.94716500 1.0
Al Al10 1 0.00000000 0.80968500 0.55283500 1.0
Al Al11 1 0.50000000 0.69031500 0.44716500 1.0
Al Al12 1 0.50000000 0.50000000 0.50000000 1.0
Al Al13 1 0.50000000 0.50000000 0.00000000 1.0
Al Al14 1 0.00000000 0.42185500 0.75000000 1.0
Al Al15 1 0.50000000 0.07814500 0.25000000 1.0
Al Al16 1 0.00000000 0.19031500 0.05283500 1.0
Al Al17 1 0.50000000 0.30968500 0.94716500 1.0
Al Al18 1 0.50000000 0.30968500 0.55283500 1.0
Al Al19 1 0.00000000 0.19031500 0.44716500 1.0
Ni Ni20 1 0.50000000 0.77452500 0.75000000 1.0
Ni Ni21 1 0.00000000 0.72547500 0.25000000 1.0
Ni Ni22 1 0.00000000 0.27452500 0.75000000 1.0
Ni Ni23 1 0.50000000 0.22547500 0.25000000 1.0
|
[
[
1.5283733555606722,
4.956748500000001,
5.842808913189494
],
[
2.438594019848248,
1.6522495,
1.2209949007031626
],
[
5.314039687733795e-16,
3.304499,
2.0234220615678146e-16
],
[
0,
0,
0
],
[
2.2934823532557904,
4.956748500000001,
0.6662484208005699
],
[
1.67348502215313,
1.6522495,
6.3975553930920865
],
[
3.2119939793579713,
0.34918640933000006,
4.177620754224475
],
[
0.7549733960509499,
6.25981159067,
2.8861830596681814
],
[
0.7549733960509495,
3.6536854093299995,
2.886183059668181
],
[
3.2119939793579717,
2.9553125906699997,
4.177620754224475
],
[
2.877935656674787,
4.956748500000001,
2.900551288051774
],
[
1.0890317187341343,
1.6522495,
4.163252525840882
]
] |
[
[
3.96696737540892,
0,
-1.037687066107344
],
[
1.062807937546759e-15,
6.608998,
4.0468441231356293e-16
],
[
0,
0,
8.10149088
]
] |
[
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] |
[
1,
1,
1
] | -0.556185
| 0
| 0
| 63
| 63
|
[
"Al",
"Ni",
"Sm"
] |
mp-1103180
|
mp-1103180
|
TaPRu
|
# generated using pymatgen
data_TaPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73600500
_cell_length_b 6.33559600
_cell_length_c 7.20760800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPRu
_chemical_formula_sum 'Ta4 P4 Ru4'
_cell_volume 170.60277198
_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
Ta Ta0 1 0.25000000 0.02378000 0.82895800 1
Ta Ta1 1 0.25000000 0.52378000 0.67104200 1
Ta Ta2 1 0.75000000 0.97622000 0.17104200 1
Ta Ta3 1 0.75000000 0.47622000 0.32895800 1
P P4 1 0.25000000 0.76804500 0.37496800 1
P P5 1 0.25000000 0.26804500 0.12503200 1
P P6 1 0.75000000 0.23195500 0.62503200 1
P P7 1 0.75000000 0.73195500 0.87496800 1
Ru Ru8 1 0.25000000 0.14547000 0.43625300 1
Ru Ru9 1 0.25000000 0.64547000 0.06374700 1
Ru Ru10 1 0.75000000 0.85453000 0.56374700 1
Ru Ru11 1 0.75000000 0.35453000 0.93625300 1
|
# generated using pymatgen
data_TaPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73600500
_cell_length_b 6.33559600
_cell_length_c 7.20760800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPRu
_chemical_formula_sum 'Ta4 P4 Ru4'
_cell_volume 170.60277198
_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
Ta Ta0 1 0.25000000 0.02378000 0.17104200 1.0
Ta Ta1 1 0.25000000 0.52378000 0.32895800 1.0
Ta Ta2 1 0.75000000 0.97622000 0.82895800 1.0
Ta Ta3 1 0.75000000 0.47622000 0.67104200 1.0
P P4 1 0.25000000 0.76804500 0.62503200 1.0
P P5 1 0.25000000 0.26804500 0.87496800 1.0
P P6 1 0.75000000 0.23195500 0.37496800 1.0
P P7 1 0.75000000 0.73195500 0.12503200 1.0
Ru Ru8 1 0.25000000 0.14547000 0.56374700 1.0
Ru Ru9 1 0.25000000 0.64547000 0.93625300 1.0
Ru Ru10 1 0.75000000 0.85453000 0.43625300 1.0
Ru Ru11 1 0.75000000 0.35453000 0.06374700 1.0
|
[
[
0.93400125,
0.15066047287999998,
5.974804312463999
],
[
0.9340012499999998,
3.31845847288,
4.8366076875360005
],
[
2.8020037499999995,
6.1849355271199995,
1.2328036875360004
],
[
2.80200375,
3.0171375271199996,
2.371000312464
],
[
0.9340012499999997,
4.8660228298199995,
2.7026223565440004
],
[
0.9340012499999999,
1.6982248298199998,
0.9011816434560002
],
[
2.80200375,
1.4695731701799999,
4.504985643456
],
[
2.8020037499999995,
4.63737117018,
6.306426356544
],
[
0.9340012499999999,
0.9216391501199999,
3.144340612824
],
[
0.9340012499999998,
4.08943715012,
0.45946338717600027
],
[
2.8020037499999995,
5.41395684988,
4.063267387176
],
[
2.80200375,
2.24615884988,
6.748144612824
]
] |
[
[
3.736005,
0,
2.2876432824242535e-16
],
[
-3.879433681045387e-16,
6.335596,
3.879433681045387e-16
],
[
0,
0,
7.207608
]
] |
[
73,
73,
73,
73,
15,
15,
15,
15,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.778347
| 0
| 0
| 62
| 62
|
[
"P",
"Ru",
"Ta"
] |
mp-1113068
|
mp-1113068
|
Cs2ScInI6
|
# generated using pymatgen
data_Cs2ScInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84046394
_cell_length_b 8.84046394
_cell_length_c 8.84046394
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScInI6
_chemical_formula_sum 'Cs2 Sc1 In1 I6'
_cell_volume 488.55129977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.76768300 0.23231700 0.23231700 1
I I5 1 0.23231700 0.23231700 0.76768300 1
I I6 1 0.23231700 0.76768300 0.76768300 1
I I7 1 0.23231700 0.76768300 0.23231700 1
I I8 1 0.76768300 0.23231700 0.76768300 1
I I9 1 0.76768300 0.76768300 0.23231700 1
|
# generated using pymatgen
data_Cs2ScInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50230400
_cell_length_b 12.50230400
_cell_length_c 12.50230400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ScInI6
_chemical_formula_sum 'Cs8 Sc4 In4 I24'
_cell_volume 1954.20519984
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
I I16 1 0.00000000 0.23231700 0.00000000 1.0
I I17 1 0.73231700 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76768300 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73231700 1.0
I I20 1 0.00000000 0.50000000 0.26768300 1.0
I I21 1 0.76768300 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73231700 0.50000000 1.0
I I23 1 0.73231700 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26768300 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23231700 1.0
I I26 1 0.00000000 0.00000000 0.76768300 1.0
I I27 1 0.76768300 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23231700 0.50000000 1.0
I I29 1 0.23231700 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76768300 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23231700 1.0
I I32 1 0.50000000 0.50000000 0.76768300 1.0
I I33 1 0.26768300 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73231700 0.00000000 1.0
I I35 1 0.23231700 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26768300 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73231700 1.0
I I38 1 0.50000000 0.00000000 0.26768300 1.0
I I39 1 0.26768300 0.50000000 0.00000000 1.0
|
[
[
2.5520221177600897,
1.8045521452062123,
4.420231969999999
],
[
7.656066353280269,
5.413656435618639,
13.260695909999997
],
[
0,
0,
0
],
[
5.1040442355201785,
3.6091042904124264,
8.840463939999996
],
[
3.7377783624234313,
5.541296017953365,
6.474022031148979
],
[
2.3715124893266823,
1.6769125628714874,
8.84046394
],
[
6.470310108616927,
1.6769125628714865,
11.206905848851017
],
[
3.7377783624234318,
5.541296017953366,
11.206905848851019
],
[
6.470310108616927,
1.6769125628714865,
6.474022031148979
],
[
7.8365759817136755,
5.541296017953365,
8.840463939999998
]
] |
[
[
7.656066353280269,
0,
4.420231969999999
],
[
2.5520221177600915,
7.218208580824853,
4.420231969999999
],
[
0,
0,
8.84046394
]
] |
[
55,
55,
21,
49,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.446891
| 2.1279
| 0
| 225
| 225
|
[
"Cs",
"I",
"In",
"Sc"
] |
mp-23251
|
mp-23251
|
KBr
|
# generated using pymatgen
data_KBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73979049
_cell_length_b 4.73979049
_cell_length_c 4.73979049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr
_chemical_formula_sum 'K1 Br1'
_cell_volume 75.29435878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Br Br1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_KBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70307599
_cell_length_b 6.70307599
_cell_length_c 6.70307599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr
_chemical_formula_sum 'K4 Br4'
_cell_volume 301.17743429
_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
Br Br4 1 0.00000000 0.50000000 0.00000000 1.0
Br Br5 1 0.00000000 0.00000000 0.50000000 1.0
Br Br6 1 0.50000000 0.50000000 0.50000000 1.0
Br Br7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.7365193153039282,
1.9350113646993747,
4.73979049
]
] |
[
[
4.104778972955892,
0,
2.3698952450000004
],
[
1.3682596576519643,
3.8700227293987512,
2.3698952450000004
],
[
0,
0,
4.73979049
]
] |
[
19,
35
] |
[
1,
1,
1
] | -2.028684
| 4.5151
| 0
| 225
| 225
|
[
"K",
"Br"
] |
mp-675244
|
mp-675244
|
Yb(NdS2)2
|
# generated using pymatgen
data_Yb(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41414891
_cell_length_b 7.41414891
_cell_length_c 7.41414891
_cell_angle_alpha 109.56886453
_cell_angle_beta 109.56886453
_cell_angle_gamma 109.27610886
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(NdS2)2
_chemical_formula_sum 'Yb2 Nd4 S8'
_cell_volume 313.73158785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Nd Nd2 1 0.87500000 0.49652400 0.12152400 1
Nd Nd3 1 0.24652400 0.12500000 0.62152400 1
Nd Nd4 1 0.37500000 0.75347600 0.87847600 1
Nd Nd5 1 0.50347600 0.62500000 0.37847600 1
S S6 1 0.77260000 0.87600700 0.25219100 1
S S7 1 0.12618400 0.37399300 0.39659300 1
S S8 1 0.97740000 0.72959100 0.60340700 1
S S9 1 0.27040900 0.87381600 0.24780900 1
S S10 1 0.12399300 0.37618400 0.89659300 1
S S11 1 0.62600700 0.02260000 0.75219100 1
S S12 1 0.47959100 0.22740000 0.10340700 1
S S13 1 0.62381600 0.52040900 0.74780900 1
|
# generated using pymatgen
data_Yb(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55080199
_cell_length_b 8.55080199
_cell_length_c 8.58172399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(NdS2)2
_chemical_formula_sum 'Yb4 Nd8 S16'
_cell_volume 627.46317451
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.25000000 1.0
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.50000000 0.00000000 0.75000000 1.0
Nd Nd4 1 0.12847600 0.75000000 0.62500000 1.0
Nd Nd5 1 0.75000000 0.87152400 0.37500000 1.0
Nd Nd6 1 0.37152400 0.75000000 0.12500000 1.0
Nd Nd7 1 0.75000000 0.62847600 0.87500000 1.0
Nd Nd8 1 0.62847600 0.25000000 0.12500000 1.0
Nd Nd9 1 0.25000000 0.37152400 0.87500000 1.0
Nd Nd10 1 0.87152400 0.25000000 0.62500000 1.0
Nd Nd11 1 0.25000000 0.12847600 0.37500000 1.0
S S12 1 0.82220100 0.57439200 0.55179200 1.0
S S13 1 0.67779900 0.57439200 0.19820800 1.0
S S14 1 0.82220100 0.92560800 0.69820800 1.0
S S15 1 0.57439200 0.32220100 0.80179200 1.0
S S16 1 0.42560800 0.82220100 0.44820800 1.0
S S17 1 0.92560800 0.17779900 0.30179200 1.0
S S18 1 0.07439200 0.67779900 0.94820800 1.0
S S19 1 0.67779900 0.92560800 0.05179200 1.0
S S20 1 0.32220100 0.07439200 0.05179200 1.0
S S21 1 0.17779900 0.07439200 0.69820800 1.0
S S22 1 0.32220100 0.42560800 0.19820800 1.0
S S23 1 0.07439200 0.82220100 0.30179200 1.0
S S24 1 0.92560800 0.32220100 0.94820800 1.0
S S25 1 0.42560800 0.67779900 0.80179200 1.0
S S26 1 0.57439200 0.17779900 0.44820800 1.0
S S27 1 0.17779900 0.42560800 0.55179200 1.0
|
[
[
0.8637816289952436,
4.542924791651535,
-1.2237824539431315
],
[
0,
0,
0
],
[
4.822364274905113,
2.2714623958257674,
2.4870340004003233
],
[
0.8790314579038987,
3.0496714698687306,
2.4616864558405025
],
[
-2.2184107717610964,
5.300078923593458,
1.2379040013618465
],
[
3.4777025355471816,
1.493253321782804,
-1.2200404547814623
],
[
3.037297400739929,
3.7785988957718577,
0.4745315618601269
],
[
0.7890085123061612,
5.92033958848028,
1.5186105998949102
],
[
2.3282152073754534,
0.7643258958796759,
1.4791400387173606
],
[
3.0602289511534932,
3.791870293396536,
-3.232542893136773
],
[
-0.9588440459511385,
2.9049944583372693,
0.25535758421306953
],
[
0.7832348257599877,
1.6379303333142663,
5.201376257345713
],
[
5.828848255939816,
0.751054498254998,
0.25910105369607195
],
[
-0.946614114133508,
4.679818258706634,
3.9775938030519438
]
] |
[
[
6.985904728911672,
0,
-2.483291999995656
],
[
-3.5055609806141232,
6.057233055535379,
-2.447564908593739
],
[
0,
0,
7.41414891
]
] |
[
70,
70,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.3989
| 2.0484
| 0.00148
| 122
| 122
|
[
"Nd",
"S",
"Yb"
] |
mp-569564
|
mp-569564
|
Th2Al2C3
|
# generated using pymatgen
data_Th2Al2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51338800
_cell_length_b 5.43262000
_cell_length_c 11.59014200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Al2C3
_chemical_formula_sum 'Th4 Al4 C6'
_cell_volume 221.21990355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.82117700 0.14887300 1
Th Th1 1 0.00000000 0.32117700 0.35112700 1
Th Th2 1 0.00000000 0.67882300 0.64887300 1
Th Th3 1 0.50000000 0.17882300 0.85112700 1
Al Al4 1 0.50000000 0.81350900 0.41373400 1
Al Al5 1 0.00000000 0.31350900 0.08626600 1
Al Al6 1 0.50000000 0.18649100 0.58626600 1
Al Al7 1 0.00000000 0.68649100 0.91373400 1
C C8 1 0.00000000 0.17186600 0.68921200 1
C C9 1 0.50000000 0.67186600 0.81078800 1
C C10 1 0.00000000 0.82813400 0.31078800 1
C C11 1 0.00000000 0.00000000 0.00000000 1
C C12 1 0.50000000 0.32813400 0.18921200 1
C C13 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Th2Al2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51338800
_cell_length_b 5.43262000
_cell_length_c 11.59014200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Al2C3
_chemical_formula_sum 'Th4 Al4 C6'
_cell_volume 221.21990355
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.82117700 0.14887300 1.0
Th Th1 1 0.00000000 0.32117700 0.35112700 1.0
Th Th2 1 0.00000000 0.67882300 0.64887300 1.0
Th Th3 1 0.50000000 0.17882300 0.85112700 1.0
Al Al4 1 0.50000000 0.81350900 0.41373400 1.0
Al Al5 1 0.00000000 0.31350900 0.08626600 1.0
Al Al6 1 0.50000000 0.18649100 0.58626600 1.0
Al Al7 1 0.00000000 0.68649100 0.91373400 1.0
C C8 1 0.00000000 0.17186600 0.68921200 1.0
C C9 1 0.50000000 0.67186600 0.81078800 1.0
C C10 1 0.00000000 0.82813400 0.31078800 1.0
C C11 1 0.00000000 0.00000000 0.00000000 1.0
C C12 1 0.50000000 0.32813400 0.18921200 1.0
C C13 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7566939999999998,
4.46114259374,
1.7254592099660004
],
[
-1.0684018254858325e-16,
1.74483259374,
4.069611790034
],
[
-2.258118521506114e-16,
3.6877874062599996,
7.520530209966001
],
[
1.756694,
0.97147740626,
9.864682790034
],
[
1.7566939999999998,
4.41948526358,
4.795235810228
],
[
-1.0428940674650982e-16,
1.70317526358,
0.999835189772
],
[
1.756694,
1.0131347364199998,
6.794906189772
],
[
-2.2836262795268487e-16,
3.7294447364199996,
10.590306810228
],
[
-5.717157459561179e-17,
0.93368266892,
7.988064948104001
],
[
1.7566939999999998,
3.64999266892,
9.397148051896
],
[
-2.754804601035829e-16,
4.4989373310800005,
3.6020770518960004
],
[
0,
0,
0
],
[
1.756694,
1.7826273310799998,
2.192993948104
],
[
1.7566939999999998,
2.71631,
5.795071
]
] |
[
[
3.513388,
0,
2.1513296841813604e-16
],
[
-3.326520346991947e-16,
5.43262,
3.326520346991947e-16
],
[
0,
0,
11.590142
]
] |
[
90,
90,
90,
90,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.340384
| 0
| 0
| 58
| 58
|
[
"Al",
"C",
"Th"
] |
mp-21021
|
mp-21021
|
Mo3Se4
|
# generated using pymatgen
data_Mo3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75342150
_cell_length_b 6.75342150
_cell_length_c 6.75342214
_cell_angle_alpha 91.63846732
_cell_angle_beta 91.63846732
_cell_angle_gamma 91.63847326
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3Se4
_chemical_formula_sum 'Mo6 Se8'
_cell_volume 307.62965165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.45375500 0.58586900 0.77428600 1
Mo Mo1 1 0.77428600 0.45375500 0.58586900 1
Mo Mo2 1 0.58586900 0.77428600 0.45375500 1
Mo Mo3 1 0.54624500 0.41413100 0.22571400 1
Mo Mo4 1 0.22571400 0.54624500 0.41413100 1
Mo Mo5 1 0.41413100 0.22571400 0.54624500 1
Se Se6 1 0.78358600 0.78358600 0.78358600 1
Se Se7 1 0.21641400 0.21641400 0.21641400 1
Se Se8 1 0.25697400 0.87180300 0.61857800 1
Se Se9 1 0.61857800 0.25697400 0.87180300 1
Se Se10 1 0.87180300 0.61857800 0.25697400 1
Se Se11 1 0.74302600 0.12819700 0.38142200 1
Se Se12 1 0.38142200 0.74302600 0.12819700 1
Se Se13 1 0.12819700 0.38142300 0.74302600 1
|
# generated using pymatgen
data_Mo3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68635998
_cell_length_b 9.68635998
_cell_length_c 11.35788866
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3Se4
_chemical_formula_sum 'Mo18 Se24'
_cell_volume 922.88895547
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.84911833 0.83035067 0.60463667 1.0
Mo Mo1 1 0.16964933 0.01876767 0.60463667 1.0
Mo Mo2 1 0.98123233 0.15088167 0.60463667 1.0
Mo Mo3 1 0.15088167 0.16964933 0.39536333 1.0
Mo Mo4 1 0.83035067 0.98123233 0.39536333 1.0
Mo Mo5 1 0.01876767 0.84911833 0.39536333 1.0
Mo Mo6 1 0.51578500 0.16368400 0.93797000 1.0
Mo Mo7 1 0.83631600 0.35210100 0.93797000 1.0
Mo Mo8 1 0.64789900 0.48421500 0.93797000 1.0
Mo Mo9 1 0.81754833 0.50298267 0.72869667 1.0
Mo Mo10 1 0.49701733 0.31456567 0.72869667 1.0
Mo Mo11 1 0.68543433 0.18245167 0.72869667 1.0
Mo Mo12 1 0.18245167 0.49701733 0.27130333 1.0
Mo Mo13 1 0.50298267 0.68543433 0.27130333 1.0
Mo Mo14 1 0.31456567 0.81754833 0.27130333 1.0
Mo Mo15 1 0.48421500 0.83631600 0.06203000 1.0
Mo Mo16 1 0.16368400 0.64789900 0.06203000 1.0
Mo Mo17 1 0.35210100 0.51578500 0.06203000 1.0
Se Se18 1 0.00000000 0.00000000 0.78358600 1.0
Se Se19 1 0.00000000 0.00000000 0.21641400 1.0
Se Se20 1 0.67452233 0.96387367 0.58245167 1.0
Se Se21 1 0.03612633 0.71064867 0.58245167 1.0
Se Se22 1 0.28935133 0.32547767 0.58245167 1.0
Se Se23 1 0.32547767 0.03612633 0.41754833 1.0
Se Se24 1 0.96387367 0.28935133 0.41754833 1.0
Se Se25 1 0.71064867 0.67452233 0.41754833 1.0
Se Se26 1 0.66666667 0.33333333 0.11691933 1.0
Se Se27 1 0.66666667 0.33333333 0.54974733 1.0
Se Se28 1 0.34118900 0.29720700 0.91578500 1.0
Se Se29 1 0.70279300 0.04398200 0.91578500 1.0
Se Se30 1 0.95601800 0.65881100 0.91578500 1.0
Se Se31 1 0.99214433 0.36945967 0.75088167 1.0
Se Se32 1 0.63054033 0.62268467 0.75088167 1.0
Se Se33 1 0.37731533 0.00785567 0.75088167 1.0
Se Se34 1 0.33333333 0.66666667 0.45025267 1.0
Se Se35 1 0.33333333 0.66666667 0.88308067 1.0
Se Se36 1 0.00785567 0.63054033 0.24911833 1.0
Se Se37 1 0.36945967 0.37731533 0.24911833 1.0
Se Se38 1 0.62268467 0.99214433 0.24911833 1.0
Se Se39 1 0.65881100 0.70279300 0.08421500 1.0
Se Se40 1 0.29720700 0.95601800 0.08421500 1.0
Se Se41 1 0.04398200 0.34118900 0.08421500 1.0
|
[
[
2.6871176940192005,
3.685916692235883,
1.3388943698157496
],
[
3.6426646067035713,
1.523058335126784,
2.647737025768096
],
[
1.4414298543578363,
2.7944463851794317,
3.5654697072590875
],
[
3.8648405512072217,
3.0618186503958724,
5.028329957885296
],
[
2.909293638522851,
5.2246770075049715,
3.7194873019329497
],
[
5.110528390868588,
3.953288957452324,
2.801754620441958
],
[
1.4179354916824318,
1.4603043964403086,
1.377956485655094
],
[
5.1340227535439915,
5.287430946191447,
4.989267842045952
],
[
0.7177735926365207,
5.013742800694303,
2.4076715711708143
],
[
4.94012679251445,
2.57373470985729,
0.648638779259613
],
[
2.549377350940683,
0.8650394277193639,
4.9195613675426495
],
[
5.834184652589903,
1.7339925419374522,
3.959552756530232
],
[
1.6118314527119733,
4.174000632774466,
5.718585548441433
],
[
4.002574143625418,
5.882695914912392,
1.4476631532573028
]
] |
[
[
6.750660320969063,
0,
-0.19309890614947692
],
[
-0.19870207574264032,
6.7477353426317555,
-0.19309890614947692
],
[
0,
0,
6.75342214
]
] |
[
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.785749
| 0
| 0.06087
| 148
| 148
|
[
"Mo",
"Se"
] |
mp-1206963
|
mp-1206963
|
Mg2Ga2S5
|
# generated using pymatgen
data_Mg2Ga2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73572633
_cell_length_b 3.73572633
_cell_length_c 15.43955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000587
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga2S5
_chemical_formula_sum 'Mg2 Ga2 S5'
_cell_volume 186.60167949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.09910100 1
Mg Mg1 1 0.66666700 0.33333300 0.90089900 1
Ga Ga2 1 0.33333300 0.66666700 0.67141100 1
Ga Ga3 1 0.66666700 0.33333300 0.32858900 1
S S4 1 0.33333300 0.66666700 0.39344300 1
S S5 1 0.66666700 0.33333300 0.60655700 1
S S6 1 0.33333300 0.66666700 0.81409300 1
S S7 1 0.66666700 0.33333300 0.18590700 1
S S8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg2Ga2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73572633
_cell_length_b 3.73572633
_cell_length_c 15.43955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga2S5
_chemical_formula_sum 'Mg2 Ga2 S5'
_cell_volume 186.60169040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.09910100 1.0
Mg Mg1 1 0.66666667 0.33333333 0.90089900 1.0
Ga Ga2 1 0.33333333 0.66666667 0.67141100 1.0
Ga Ga3 1 0.66666667 0.33333333 0.32858900 1.0
S S4 1 0.33333333 0.66666667 0.39344300 1.0
S S5 1 0.66666667 0.33333333 0.60655700 1.0
S S6 1 0.33333333 0.66666667 0.81409300 1.0
S S7 1 0.66666667 0.33333333 0.18590700 1.0
S S8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8678629992738025,
1.078411333016156,
13.909481461743
],
[
-4.936538213898839e-16,
2.1568226660323124,
1.5300755382569988
],
[
1.8678629992738025,
1.078411333016156,
5.073268595072999
],
[
-4.936538213898839e-16,
2.1568226660323124,
10.366288404927001
],
[
1.8678629992738025,
1.078411333016156,
9.364971375249002
],
[
-4.936538213898839e-16,
2.1568226660323124,
6.074585624751
],
[
1.8678629992738025,
1.078411333016156,
2.870321723199
],
[
-4.936538213898839e-16,
2.1568226660323124,
12.569235276801
],
[
0,
0,
0
]
] |
[
[
3.735725998547606,
0,
1.058245047786315e-15
],
[
-1.8678629992738034,
3.2352339990484675,
2.2874726462624946e-16
],
[
0,
0,
15.439557
]
] |
[
12,
12,
31,
31,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.290451
| 1.1602
| 0.005304
| 164
| 164
|
[
"Ga",
"Mg",
"S"
] |
mp-753469
|
mp-753469
|
Co2NiO6
|
# generated using pymatgen
data_Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65406675
_cell_length_b 5.74264524
_cell_length_c 6.44464982
_cell_angle_alpha 104.56176330
_cell_angle_beta 77.43641463
_cell_angle_gamma 89.67675543
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2NiO6
_chemical_formula_sum 'Co4 Ni2 O12'
_cell_volume 197.27834510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99942800 0.99756900 0.99869500 1
Co Co1 1 0.33212000 0.66496000 0.66363500 1
Co Co2 1 0.49942300 0.99757400 0.99870600 1
Co Co3 1 0.83210500 0.66496400 0.66363800 1
Ni Ni4 1 0.66595900 0.33122900 0.33125700 1
Ni Ni5 1 0.16550900 0.33119400 0.33125000 1
O O6 1 0.24235100 0.22009600 0.02386900 1
O O7 1 0.74237800 0.22010300 0.02387500 1
O O8 1 0.08912000 0.44242900 0.63858300 1
O O9 1 0.58917300 0.44244200 0.63857600 1
O O10 1 0.40875700 0.55268400 0.35389500 1
O O11 1 0.90876400 0.55272700 0.35389800 1
O O12 1 0.42275600 0.10967500 0.30847800 1
O O13 1 0.92274100 0.10965900 0.30847800 1
O O14 1 0.07489700 0.88764700 0.68884900 1
O O15 1 0.57491700 0.88766000 0.68886300 1
O O16 1 0.25665100 0.77490500 0.97342600 1
O O17 1 0.75664500 0.77490400 0.97346000 1
|
# generated using pymatgen
data_Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58068963
_cell_length_b 2.82703338
_cell_length_c 5.74264524
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.00235667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2NiO6
_chemical_formula_sum 'Co4 Ni2 O12'
_cell_volume 197.28150083
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83372350 0.50000000 0.16636000 1.0
Co Co1 1 0.66627650 0.00000000 0.83364000 1.0
Co Co2 1 0.33372350 0.00000000 0.16636000 1.0
Co Co3 1 0.16627650 0.50000000 0.83364000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.34630925 0.50000000 0.38888800 1.0
O O7 1 0.65369075 0.50000000 0.61111200 1.0
O O8 1 0.51132150 0.00000000 0.72149400 1.0
O O9 1 0.48867850 0.00000000 0.27850600 1.0
O O10 1 0.67880125 0.50000000 0.05644200 1.0
O O11 1 0.82119875 0.00000000 0.94355800 1.0
O O12 1 0.84630925 0.00000000 0.38888800 1.0
O O13 1 0.15369075 0.00000000 0.61111200 1.0
O O14 1 0.01132150 0.50000000 0.72149400 1.0
O O15 1 0.98867850 0.50000000 0.27850600 1.0
O O16 1 0.17880125 0.00000000 0.05644200 1.0
O O17 1 0.32119875 0.50000000 0.94355800 1.0
|
[
[
5.514661685817519,
0.013484341301876595,
-1.2242854705044455
],
[
1.713936949879267,
1.8584095885564818,
1.2755410194350452
],
[
2.7552952214949737,
0.013456607156871114,
-0.6093983580189503
],
[
4.47319623526117,
1.858387401240477,
0.6606012741609183
],
[
3.4378251621111273,
3.7095583779504144,
2.525163021626392
],
[
0.6759886860130319,
3.709752516965456,
3.1406556850962537
],
[
1.0606192899060767,
4.325994125338927,
4.866704155010229
],
[
3.8201114247972865,
4.32595529753592,
4.251697751945119
],
[
0.2939066749529108,
3.0927509930188224,
1.4145572240579278
],
[
3.053544425347825,
3.0926788842418067,
0.7996112873350898
],
[
2.097018075312777,
2.481185361493348,
3.0153437068389293
],
[
4.856412615318915,
2.480946847846297,
2.400433213602474
],
[
2.0170213957081526,
4.938480530478599,
2.6511908324423654
],
[
4.776273581789637,
4.938569279742618,
2.0362415443989246
],
[
0.3734512876797114,
0.6232028787699573,
1.7509249202624484
],
[
3.1329069215920073,
0.6231307699929416,
1.1358842322393004
],
[
1.3364742207301734,
1.2485634740213747,
-0.4693924373502149
],
[
4.095781399418596,
1.2485690208503755,
-1.0845502549518855
]
] |
[
[
5.518681291482385,
0,
-1.2298892700149429
],
[
-0.35496502103588484,
5.5468290011833865,
-1.4438359387293824
],
[
0,
0,
6.44464982
]
] |
[
27,
27,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.943696
| 0
| 0.050833
| 12
| 12
|
[
"Co",
"Ni",
"O"
] |
mp-1078581
|
mp-1078581
|
ThAlNi
|
# generated using pymatgen
data_ThAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05152767
_cell_length_b 7.05152767
_cell_length_c 4.06589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999688
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAlNi
_chemical_formula_sum 'Th3 Al3 Ni3'
_cell_volume 175.08690271
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.42330800 0.50000000 1
Th Th1 1 0.57669200 0.57669200 0.50000000 1
Th Th2 1 0.42330800 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.77074300 0.00000000 1
Al Al4 1 0.22925700 0.22925700 0.00000000 1
Al Al5 1 0.77074300 0.00000000 0.00000000 1
Ni Ni6 1 0.33333300 0.66666700 0.00000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ThAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05152767
_cell_length_b 7.05152767
_cell_length_c 4.06589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAlNi
_chemical_formula_sum 'Th3 Al3 Ni3'
_cell_volume 175.08689732
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.42330800 0.50000000 1.0
Th Th1 1 0.57669200 0.57669200 0.50000000 1.0
Th Th2 1 0.42330800 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.77074300 0.00000000 1.0
Al Al4 1 0.22925700 0.22925700 0.00000000 1.0
Al Al5 1 0.77074300 0.00000000 0.00000000 1.0
Ni Ni6 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0329495,
1.9873824811752371e-16,
2.9849680749323597
],
[
2.032949500000001,
2.585058263649085,
-1.4924841782336449
],
[
2.0329495000000013,
3.521744026052704,
2.0332796057598133
],
[
2.3297122310832324e-31,
3.334077170237688e-16,
5.434915590958808
],
[
4.065899000000002,
4.706775117171626,
-2.7174580517834164
],
[
4.065899000000001,
1.4000271725301625,
0.8083059632831362
],
[
1.5586874731258463e-15,
4.07120152646786,
-2.2169431557576578e-7
],
[
4.065899000000001,
2.03560076323393,
3.525763724152843
],
[
2.0329495,
0,
1.244822549001606e-16
]
] |
[
[
4.065899,
0,
2.489645098003212e-16
],
[
2.338031209688769e-15,
6.106802289701789,
-3.525764167541472
],
[
0,
0,
7.05152767
]
] |
[
90,
90,
90,
13,
13,
13,
28,
28,
28
] |
[
1,
1,
1
] | -0.608231
| 0
| 0
| 189
| 189
|
[
"Al",
"Ni",
"Th"
] |
mp-1019888
|
mp-1019888
|
KNa2BN2
|
# generated using pymatgen
data_KNa2BN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99463048
_cell_length_b 5.99463048
_cell_length_c 5.99463048
_cell_angle_alpha 138.30447073
_cell_angle_beta 138.30447073
_cell_angle_gamma 60.43700617
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2BN2
_chemical_formula_sum 'K1 Na2 B1 N2'
_cell_volume 94.30606545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
Na Na2 1 0.75000000 0.25000000 0.50000000 1
B B3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.86924400 0.86924400 0.00000000 1
N N5 1 0.13075600 0.13075600 0.00000000 1
|
# generated using pymatgen
data_KNa2BN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26681200
_cell_length_b 4.26681200
_cell_length_c 10.36006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa2BN2
_chemical_formula_sum 'K2 Na4 B2 N4'
_cell_volume 188.61213116
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.00000000 0.50000000 0.75000000 1.0
Na Na3 1 0.50000000 0.00000000 0.75000000 1.0
Na Na4 1 0.50000000 0.00000000 0.25000000 1.0
Na Na5 1 0.00000000 0.50000000 0.25000000 1.0
B B6 1 0.00000000 0.00000000 0.00000000 1.0
B B7 1 0.50000000 0.50000000 0.50000000 1.0
N N8 1 0.50000000 0.50000000 0.63075600 1.0
N N9 1 0.00000000 0.00000000 0.86924400 1.0
N N10 1 0.00000000 0.00000000 0.13075600 1.0
N N11 1 0.50000000 0.50000000 0.36924400 1.0
|
[
[
1.7045940501318022,
1.9726533545287328,
-1.5184993234444433
],
[
0.5631606227673055,
2.9589800317930997,
1.4788159163314274
],
[
2.846027477496299,
0.9863266772643665,
1.478815916779685
],
[
0,
0,
0
],
[
2.9634163010255365,
3.429434185007948,
1.7870698220979566
],
[
0.44577179923806803,
0.515872524049518,
1.1705620110131563
]
] |
[
[
3.987460904860795,
0,
-1.518499322996186
],
[
-0.5782728045971911,
3.945306709057467,
-1.5184993238927011
],
[
0,
0,
5.99463048
]
] |
[
19,
11,
11,
5,
7,
7
] |
[
1,
1,
1
] | -0.629014
| 1.8907
| 0
| 139
| 139
|
[
"B",
"K",
"N",
"Na"
] |
mp-1232037
|
mp-1232037
|
La2MgSe4
|
# generated using pymatgen
data_La2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80285988
_cell_length_b 7.80285988
_cell_length_c 7.80285988
_cell_angle_alpha 111.12571655
_cell_angle_beta 111.12571655
_cell_angle_gamma 106.21061225
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgSe4
_chemical_formula_sum 'La4 Mg2 Se8'
_cell_volume 364.83044990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.75767500 0.38267500 1
La La1 1 0.50767500 0.12500000 0.88267500 1
La La2 1 0.37500000 0.49232500 0.61732500 1
La La3 1 0.24232500 0.62500000 0.11732500 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.75000000 0.25000000 0.50000000 1
Se Se6 1 0.50633500 0.37532500 0.26767600 1
Se Se7 1 0.76134100 0.49366500 0.86899000 1
Se Se8 1 0.10764900 0.23865900 0.73232400 1
Se Se9 1 0.62467500 0.89235100 0.13101000 1
Se Se10 1 0.24366500 0.01134100 0.36899000 1
Se Se11 1 0.98865900 0.35764900 0.23232400 1
Se Se12 1 0.64235100 0.87467500 0.63101000 1
Se Se13 1 0.12532500 0.75633500 0.76767600 1
|
# generated using pymatgen
data_La2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82506200
_cell_length_b 8.82506200
_cell_length_c 9.36883400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgSe4
_chemical_formula_sum 'La8 Mg4 Se16'
_cell_volume 729.66090015
_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 0.86732500 0.75000000 0.62500000 1.0
La La1 1 0.75000000 0.13267500 0.37500000 1.0
La La2 1 0.63267500 0.75000000 0.12500000 1.0
La La3 1 0.75000000 0.36732500 0.87500000 1.0
La La4 1 0.36732500 0.25000000 0.12500000 1.0
La La5 1 0.25000000 0.63267500 0.87500000 1.0
La La6 1 0.13267500 0.25000000 0.62500000 1.0
La La7 1 0.25000000 0.86732500 0.37500000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg9 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.75000000 1.0
Mg Mg11 1 0.00000000 0.00000000 0.00000000 1.0
Se Se12 1 0.93166700 0.69934300 0.94300800 1.0
Se Se13 1 0.69934300 0.06833300 0.05699200 1.0
Se Se14 1 0.56833300 0.80065700 0.44300800 1.0
Se Se15 1 0.80065700 0.43166700 0.55699200 1.0
Se Se16 1 0.93166700 0.80065700 0.30699200 1.0
Se Se17 1 0.19934300 0.93166700 0.69300800 1.0
Se Se18 1 0.56833300 0.69934300 0.80699200 1.0
Se Se19 1 0.30065700 0.56833300 0.19300800 1.0
Se Se20 1 0.43166700 0.19934300 0.44300800 1.0
Se Se21 1 0.19934300 0.56833300 0.55699200 1.0
Se Se22 1 0.06833300 0.30065700 0.94300800 1.0
Se Se23 1 0.30065700 0.93166700 0.05699200 1.0
Se Se24 1 0.43166700 0.30065700 0.80699200 1.0
Se Se25 1 0.69934300 0.43166700 0.19300800 1.0
Se Se26 1 0.06833300 0.19934300 0.30699200 1.0
Se Se27 1 0.80065700 0.06833300 0.69300800 1.0
|
[
[
3.04695434732394,
2.408962185279236,
1.288588694137034
],
[
-0.08059821889649119,
1.5566713641274426,
4.018977135976691
],
[
-0.5892141911576556,
5.620911765651551,
2.929818975422125
],
[
4.46661998592683,
3.26125300643103,
-2.612841245690611
],
[
0,
0,
0
],
[
0.7467996753671287,
4.8179243705584724,
-1.0891581604021505
],
[
4.915024183854527,
0.6915263207549984,
-0.43176495559596884
],
[
-1.4555496580754106,
4.012849208238151,
5.2337143429562305
],
[
-0.004448113657617926,
3.252644981555632,
1.0728729292228343
],
[
3.388735511075126,
4.890777810940477,
-0.25027875673785877
],
[
2.1155038220805324,
4.126398049803473,
3.651151183107564
],
[
5.104163131116216,
0.8050751623203203,
3.4696649844269927
],
[
1.7459636417832354,
1.5652793890028402,
-1.4799873761622697
],
[
-2.1218686717833606,
6.351045720362625,
-0.01628523152705044
]
] |
[
[
7.2784441833264175,
0,
-2.812271778623538
],
[
-3.8565632217281056,
6.42389916074463,
-2.178316321453843
],
[
0,
0,
7.80285988
]
] |
[
57,
57,
57,
57,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -2.003424
| 1.7061
| 0.074474
| 122
| 122
|
[
"La",
"Mg",
"Se"
] |
mp-1210728
|
mp-1210728
|
Mg(AuF6)2
|
# generated using pymatgen
data_Mg(AuF6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96319900
_cell_length_b 5.96319900
_cell_length_c 7.03618800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(AuF6)2
_chemical_formula_sum 'Mg1 Au2 F12'
_cell_volume 250.20503215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Au Au1 1 0.00000000 0.50000000 0.21628600 1
Au Au2 1 0.50000000 0.00000000 0.78371400 1
F F3 1 0.24176900 0.20432100 0.80064300 1
F F4 1 0.75823100 0.79567900 0.80064300 1
F F5 1 0.20432100 0.75823100 0.19935700 1
F F6 1 0.79567900 0.24176900 0.19935700 1
F F7 1 0.00000000 0.50000000 0.49113200 1
F F8 1 0.50000000 0.00000000 0.50886800 1
F F9 1 0.00000000 0.50000000 0.93968300 1
F F10 1 0.50000000 0.00000000 0.06031700 1
F F11 1 0.20432100 0.24176900 0.19935700 1
F F12 1 0.79567900 0.75823100 0.19935700 1
F F13 1 0.24176900 0.79567900 0.80064300 1
F F14 1 0.75823100 0.20432100 0.80064300 1
|
# generated using pymatgen
data_Mg(AuF6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96319900
_cell_length_b 5.96319900
_cell_length_c 7.03618800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(AuF6)2
_chemical_formula_sum 'Mg1 Au2 F12'
_cell_volume 250.20503215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Au Au1 1 0.00000000 0.50000000 0.21628600 1.0
Au Au2 1 0.50000000 0.00000000 0.78371400 1.0
F F3 1 0.24176900 0.20432100 0.80064300 1.0
F F4 1 0.75823100 0.79567900 0.80064300 1.0
F F5 1 0.20432100 0.75823100 0.19935700 1.0
F F6 1 0.79567900 0.24176900 0.19935700 1.0
F F7 1 0.00000000 0.50000000 0.49113200 1.0
F F8 1 0.50000000 0.00000000 0.50886800 1.0
F F9 1 0.00000000 0.50000000 0.93968300 1.0
F F10 1 0.50000000 0.00000000 0.06031700 1.0
F F11 1 0.20432100 0.24176900 0.19935700 1.0
F F12 1 0.79567900 0.75823100 0.19935700 1.0
F F13 1 0.24176900 0.79567900 0.80064300 1.0
F F14 1 0.75823100 0.20432100 0.80064300 1.0
|
[
[
0,
0,
0
],
[
-1.8257031420071745e-16,
2.9815995,
1.5218289577680002
],
[
2.9815995,
0,
5.514359042232001
],
[
1.4417166590310002,
1.2184067828790002,
5.633474668884
],
[
4.521482340969,
4.744792217121001,
5.633474668884
],
[
1.218406782879,
4.521482340969,
1.4027133311160005
],
[
4.744792217121001,
1.4417166590310002,
1.4027133311160005
],
[
-1.8257031420071745e-16,
2.9815995,
3.4556970848160002
],
[
2.9815995,
0,
3.5804909151840003
],
[
-1.8257031420071745e-16,
2.9815995,
6.611786248404001
],
[
2.9815995,
0,
0.4244017515960002
],
[
1.2184067828790002,
1.4417166590310002,
1.4027133311160003
],
[
4.744792217121001,
4.521482340969,
1.4027133311160007
],
[
1.441716659031,
4.744792217121001,
5.633474668884
],
[
4.521482340969,
1.2184067828790002,
5.633474668884
]
] |
[
[
5.963199,
0,
3.651406284014349e-16
],
[
-3.651406284014349e-16,
5.963199,
3.651406284014349e-16
],
[
0,
0,
7.036188
]
] |
[
12,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.62464
| 1.3455
| 0.045786
| 115
| 115
|
[
"Au",
"F",
"Mg"
] |
mp-19298
|
mp-19298
|
La4Ni3O10
|
# generated using pymatgen
data_La4Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87291961
_cell_length_b 3.87307869
_cell_length_c 14.26813194
_cell_angle_alpha 97.79779679
_cell_angle_beta 97.79691186
_cell_angle_gamma 90.02272996
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Ni3O10
_chemical_formula_sum 'La4 Ni3 O10'
_cell_volume 210.04579315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30148100 0.30147500 0.60298900 1
La La1 1 0.69852000 0.69852600 0.39701200 1
La La2 1 0.43279000 0.43279200 0.86564400 1
La La3 1 0.56720300 0.56720200 0.13434700 1
Ni Ni4 1 0.14043400 0.14042700 0.28074100 1
Ni Ni5 1 0.85957700 0.85959200 0.71930900 1
Ni Ni6 1 0.99999000 0.99998700 0.99996900 1
O O7 1 0.21721800 0.21720900 0.43441200 1
O O8 1 0.78278100 0.78279000 0.56558600 1
O O9 1 0.86019300 0.36022200 0.72053200 1
O O10 1 0.63977900 0.13981000 0.27946500 1
O O11 1 0.13980800 0.63977800 0.27946700 1
O O12 1 0.36022200 0.86019100 0.72053300 1
O O13 1 0.06865200 0.06865600 0.13727500 1
O O14 1 0.49999700 0.99999800 0.99999400 1
O O15 1 0.93135300 0.93134700 0.86273100 1
O O16 1 0.99999700 0.49999700 0.99999400 1
|
# generated using pymatgen
data_La4Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87299915
_cell_length_b 3.87299915
_cell_length_c 28.00587941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Ni3O10
_chemical_formula_sum 'La8 Ni6 O20'
_cell_volume 420.09161949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30143100 1.0
La La1 1 0.50000000 0.50000000 0.19856900 1.0
La La2 1 0.00000000 0.00000000 0.43275850 1.0
La La3 1 0.50000000 0.50000000 0.06724150 1.0
La La4 1 0.50000000 0.50000000 0.80143100 1.0
La La5 1 0.00000000 0.00000000 0.69856900 1.0
La La6 1 0.50000000 0.50000000 0.93275850 1.0
La La7 1 0.00000000 0.00000000 0.56724150 1.0
Ni Ni8 1 0.00000000 0.00000000 0.14030700 1.0
Ni Ni9 1 0.50000000 0.50000000 0.35969300 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.64030700 1.0
Ni Ni12 1 0.00000000 0.00000000 0.85969300 1.0
Ni Ni13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.21714250 1.0
O O15 1 0.50000000 0.50000000 0.28285750 1.0
O O16 1 0.50000000 0.00000000 0.36020250 1.0
O O17 1 0.50000000 0.00000000 0.13979750 1.0
O O18 1 0.00000000 0.50000000 0.13979750 1.0
O O19 1 0.00000000 0.50000000 0.36020250 1.0
O O20 1 0.00000000 0.00000000 0.06857400 1.0
O O21 1 0.00000000 0.50000000 0.50000000 1.0
O O22 1 0.50000000 0.50000000 0.43142600 1.0
O O23 1 0.50000000 0.00000000 0.50000000 1.0
O O24 1 0.50000000 0.50000000 0.71714250 1.0
O O25 1 0.00000000 0.00000000 0.78285750 1.0
O O26 1 0.00000000 0.50000000 0.86020250 1.0
O O27 1 0.00000000 0.50000000 0.63979750 1.0
O O28 1 0.50000000 0.00000000 0.63979750 1.0
O O29 1 0.50000000 0.00000000 0.86020250 1.0
O O30 1 0.50000000 0.50000000 0.56857400 1.0
O O31 1 0.50000000 0.00000000 0.00000000 1.0
O O32 1 0.00000000 0.00000000 0.93142600 1.0
O O33 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.1357175778209687,
1.1566050276831823,
8.286561749462155
],
[
2.630990534666058,
2.6798098186527715,
4.930098859618615
],
[
1.6304315418644069,
1.6603603209854165,
11.896097315495313
],
[
2.1362656230334776,
2.1760238340624576,
1.3204263945332404
],
[
0.5285134311388779,
0.5387625437677995,
3.858074193026255
],
[
3.2383129299505287,
3.2976906666782537,
9.359264003980513
],
[
3.7666398181901637,
3.836372645814845,
13.216219272290951
],
[
0.8181392598646496,
0.8333375267538765,
5.969893944971395
],
[
2.9485651564212754,
3.003069646760057,
7.246725436651047
],
[
1.321937334087756,
3.3000538958603673,
9.639003102662867
],
[
0.4907773477625956,
2.4544551995187702,
3.577649269361052
],
[
2.444766941184006,
0.5363609504755865,
3.5776294956368058
],
[
3.2759192530786376,
1.381959646817183,
9.638970112322118
],
[
0.25846542207518947,
0.26337728865336735,
1.8865011897738533
],
[
3.801946586309658,
1.9181939957294423,
13.479474437154543
],
[
3.5082539200293046,
3.5730529033266265,
11.330227080058979
],
[
1.8480892507171411,
3.8363995006919143,
13.47948909403051
]
] |
[
[
3.8372152643048363,
0,
-0.5258493646645255
],
[
-0.07050708131072829,
3.836411009924944,
-0.5258189992138619
],
[
0,
0,
14.268315230462926
]
] |
[
57,
57,
57,
57,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.701939
| 0
| 0.034762
| 139
| 139
|
[
"La",
"Ni",
"O"
] |
mp-13800
|
mp-13800
|
Cs2NaTlF6
|
# generated using pymatgen
data_Cs2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49226273
_cell_length_b 6.49226273
_cell_length_c 6.49226273
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTlF6
_chemical_formula_sum 'Cs2 Na1 Tl1 F6'
_cell_volume 193.49656581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75905300 0.24094700 0.24094600 1
F F5 1 0.24094700 0.24094700 0.75905300 1
F F6 1 0.24094600 0.75905300 0.75905300 1
F F7 1 0.24094700 0.75905300 0.24094700 1
F F8 1 0.75905300 0.24094700 0.75905300 1
F F9 1 0.75905300 0.75905400 0.24094600 1
|
# generated using pymatgen
data_Cs2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18144600
_cell_length_b 9.18144600
_cell_length_c 9.18144600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaTlF6
_chemical_formula_sum 'Cs8 Na4 Tl4 F24'
_cell_volume 773.98626408
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24094650 0.00000000 1.0
F F17 1 0.74094650 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75905350 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74094650 1.0
F F20 1 0.00000000 0.50000000 0.25905350 1.0
F F21 1 0.75905350 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74094650 0.50000000 1.0
F F23 1 0.74094650 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25905350 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24094650 1.0
F F26 1 0.00000000 0.00000000 0.75905350 1.0
F F27 1 0.75905350 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24094650 0.50000000 1.0
F F29 1 0.24094650 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75905350 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24094650 1.0
F F32 1 0.50000000 0.50000000 0.75905350 1.0
F F33 1 0.25905350 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74094650 0.00000000 1.0
F F35 1 0.24094650 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25905350 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74094650 1.0
F F38 1 0.50000000 0.00000000 0.25905350 1.0
F F39 1 0.25905350 0.50000000 0.00000000 1.0
|
[
[
1.8741548174076377,
1.3252275803823772,
3.246131365000002
],
[
5.622464452222911,
3.9756827411471285,
9.738394095
],
[
3.748309634815273,
2.6504551607647526,
6.49226273
],
[
0,
0,
0
],
[
2.777295030677838,
4.023677183198257,
4.8104225930053115
],
[
1.8062879231596711,
1.27723843924157,
6.492262729999999
],
[
4.719314868178621,
1.2772384392415708,
8.174106113126054
],
[
2.777298778987473,
4.023671882287936,
8.17410286699469
],
[
4.719320490643074,
1.2772384392415708,
4.8104225930053115
],
[
5.690333220625694,
4.023677183198257,
6.492265976131368
]
] |
[
[
5.6224644522229115,
0,
3.246131365000001
],
[
1.8741548174076375,
5.300910321529504,
3.2461313650000005
],
[
0,
0,
6.492262729999999
]
] |
[
55,
55,
11,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.724872
| 3.6183
| 0
| 225
| 225
|
[
"Cs",
"F",
"Na",
"Tl"
] |
mp-1206799
|
mp-1206799
|
Ba(GaH)2
|
# generated using pymatgen
data_Ba(GaH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57045823
_cell_length_b 4.57045823
_cell_length_c 4.91915800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000332
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(GaH)2
_chemical_formula_sum 'Ba1 Ga2 H2'
_cell_volume 88.98993254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.33333300 0.66666700 0.46839600 1
Ga Ga2 1 0.66666700 0.33333300 0.53160400 1
H H3 1 0.33333300 0.66666700 0.12451500 1
H H4 1 0.66666700 0.33333300 0.87548500 1
|
# generated using pymatgen
data_Ba(GaH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57045823
_cell_length_b 4.57045823
_cell_length_c 4.91915800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(GaH)2
_chemical_formula_sum 'Ba1 Ga2 H2'
_cell_volume 88.98993554
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.33333333 0.66666667 0.46839600 1.0
Ga Ga2 1 0.66666667 0.33333333 0.53160400 1.0
H H3 1 0.33333333 0.66666667 0.12451500 1.0
H H4 1 0.66666667 0.33333333 0.87548500 1.0
|
[
[
0,
0,
0
],
[
2.285229000323129,
1.3193776667747938,
2.615044069432001
],
[
3.48963154645082e-16,
2.638755333549588,
2.304113930568001
],
[
2.285229000323129,
1.3193776667747938,
4.306649041630001
],
[
3.48963154645082e-16,
2.638755333549588,
0.6125089583700009
]
] |
[
[
4.570458000646257,
0,
1.2947053791363891e-15
],
[
-2.285229000323128,
3.9581330003243815,
2.798598521003089e-16
],
[
0,
0,
4.919158
]
] |
[
56,
31,
31,
1,
1
] |
[
1,
1,
1
] | -0.503002
| 0
| 0
| 164
| 164
|
[
"Ba",
"Ga",
"H"
] |
mp-973779
|
mp-973779
|
Nd2CdHg
|
# generated using pymatgen
data_Nd2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44786318
_cell_length_b 5.44786318
_cell_length_c 5.44786318
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdHg
_chemical_formula_sum 'Nd2 Cd1 Hg1'
_cell_volume 114.33088861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.75000000 0.75000000 1
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70444200
_cell_length_b 7.70444200
_cell_length_c 7.70444200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CdHg
_chemical_formula_sum 'Nd8 Cd4 Hg4'
_cell_volume 457.32355355
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd2 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd3 1 0.75000000 0.75000000 0.25000000 1.0
Nd Nd4 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd5 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd6 1 0.25000000 0.75000000 0.25000000 1.0
Nd Nd7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5726626367406273,
1.1120404149580119,
2.7239315900000016
],
[
4.7179879102218765,
3.3361212448740356,
8.17179477
],
[
3.1453252734812516,
2.2240808299160237,
5.447863180000001
],
[
0,
0,
0
]
] |
[
[
4.7179879102218765,
0,
2.7239315899999994
],
[
1.5726626367406251,
4.4481616598320475,
2.72393159
],
[
0,
0,
5.44786318
]
] |
[
60,
60,
48,
80
] |
[
1,
1,
1
] | -0.388325
| 0
| 0.008653
| 225
| 225
|
[
"Cd",
"Hg",
"Nd"
] |
mp-1205809
|
mp-1205809
|
Ho2CoGe6
|
# generated using pymatgen
data_Ho2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06392800
_cell_length_b 3.99106000
_cell_length_c 10.92741272
_cell_angle_alpha 100.52222282
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CoGe6
_chemical_formula_sum 'Ho2 Co1 Ge6'
_cell_volume 174.25549311
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.22219600 0.44439300 1
Ho Ho1 1 0.50000000 0.88651100 0.77302300 1
Co Co2 1 0.00000000 0.44519200 0.89038400 1
Ge Ge3 1 0.50000000 0.49975500 0.99950900 1
Ge Ge4 1 0.50000000 0.61646100 0.23292200 1
Ge Ge5 1 0.00000000 0.00083500 0.00167000 1
Ge Ge6 1 0.00000000 0.11848800 0.23697600 1
Ge Ge7 1 0.00000000 0.33906700 0.67813400 1
Ge Ge8 1 0.00000000 0.76449500 0.52899000 1
|
# generated using pymatgen
data_Ho2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99106000
_cell_length_b 21.48731801
_cell_length_c 4.06392800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CoGe6
_chemical_formula_sum 'Ho4 Co2 Ge12'
_cell_volume 348.51098631
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.27780350 0.50000000 1.0
Ho Ho1 1 0.00000000 0.11348850 0.50000000 1.0
Ho Ho2 1 0.00000000 0.77780350 0.50000000 1.0
Ho Ho3 1 0.50000000 0.61348850 0.50000000 1.0
Co Co4 1 0.50000000 0.05480800 0.00000000 1.0
Co Co5 1 0.00000000 0.55480800 0.00000000 1.0
Ge Ge6 1 0.50000000 0.00024550 0.50000000 1.0
Ge Ge7 1 0.00000000 0.38353900 0.50000000 1.0
Ge Ge8 1 0.50000000 0.49916500 0.00000000 1.0
Ge Ge9 1 0.50000000 0.38151200 0.00000000 1.0
Ge Ge10 1 0.50000000 0.16093300 0.00000000 1.0
Ge Ge11 1 0.00000000 0.23550500 0.00000000 1.0
Ge Ge12 1 0.00000000 0.50024550 0.50000000 1.0
Ge Ge13 1 0.50000000 0.88353900 0.50000000 1.0
Ge Ge14 1 0.00000000 0.99916500 0.00000000 1.0
Ge Ge15 1 0.00000000 0.88151200 0.00000000 1.0
Ge Ge16 1 0.00000000 0.66093300 0.00000000 1.0
Ge Ge17 1 0.50000000 0.73550500 0.00000000 1.0
|
[
[
3.0520616254286073,
2.031964,
5.504456284077402
],
[
0.44532481423117776,
2.031964,
2.397556610867982
],
[
2.1770371536798403,
4.063928,
0.793455829184849
],
[
1.9629348368130446,
2.031964,
-0.3592306642203939
],
[
1.5049866852770908,
2.031964,
8.10264127857891
],
[
3.920670443931086,
2.880089007352353e-35,
10.180937599292943
],
[
3.459006314643306,
4.063928,
7.695401436481223
],
[
2.593466022647615,
1.0256288693366552e-32,
3.0354515732661196
],
[
0.9241091240165441,
9.480146425900664e-34,
4.975276397737195
]
] |
[
[
3.9239469396256736,
0,
-0.7288349186217064
],
[
-2.488438208582652e-16,
4.063928,
2.488438208582652e-16
],
[
0,
0,
10.92741272
]
] |
[
67,
67,
27,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.468009
| 0
| 0.028084
| 38
| 38
|
[
"Co",
"Ge",
"Ho"
] |
mp-573358
|
mp-573358
|
CsBSe3
|
# generated using pymatgen
data_CsBSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12753300
_cell_length_b 6.26587500
_cell_length_c 7.82474118
_cell_angle_alpha 73.00392735
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBSe3
_chemical_formula_sum 'Cs4 B4 Se12'
_cell_volume 615.51726957
_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 0.42247600 0.21344700 0.74001300 1
Cs Cs1 1 0.57752400 0.78655300 0.25998700 1
Cs Cs2 1 0.92247600 0.28655300 0.25998700 1
Cs Cs3 1 0.07752400 0.71344700 0.74001300 1
B B4 1 0.26875900 0.15620800 0.29431400 1
B B5 1 0.23124100 0.65620800 0.29431400 1
B B6 1 0.76875900 0.34379200 0.70568600 1
B B7 1 0.73124100 0.84379200 0.70568600 1
Se Se8 1 0.31700800 0.66175900 0.06655700 1
Se Se9 1 0.30303600 0.83597000 0.44687400 1
Se Se10 1 0.59672400 0.68402000 0.79898500 1
Se Se11 1 0.90327600 0.18402000 0.79898500 1
Se Se12 1 0.19696400 0.33597000 0.44687400 1
Se Se13 1 0.18299200 0.16175900 0.06655700 1
Se Se14 1 0.69696400 0.16403000 0.55312600 1
Se Se15 1 0.09672400 0.81598000 0.20101500 1
Se Se16 1 0.80303600 0.66403000 0.55312600 1
Se Se17 1 0.68299200 0.33824100 0.93344300 1
Se Se18 1 0.81700800 0.83824100 0.93344300 1
Se Se19 1 0.40327600 0.31598000 0.20101500 1
|
# generated using pymatgen
data_CsBSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26587500
_cell_length_b 13.12753300
_cell_length_c 7.82474118
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.99607265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBSe3
_chemical_formula_sum 'Cs4 B4 Se12'
_cell_volume 615.51726958
_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 0.78655300 0.42247600 0.74001300 1.0
Cs Cs1 1 0.21344700 0.57752400 0.25998700 1.0
Cs Cs2 1 0.71344700 0.92247600 0.25998700 1.0
Cs Cs3 1 0.28655300 0.07752400 0.74001300 1.0
B B4 1 0.84379200 0.26875900 0.29431400 1.0
B B5 1 0.34379200 0.23124100 0.29431400 1.0
B B6 1 0.65620800 0.76875900 0.70568600 1.0
B B7 1 0.15620800 0.73124100 0.70568600 1.0
Se Se8 1 0.33824100 0.31700800 0.06655700 1.0
Se Se9 1 0.16403000 0.30303600 0.44687400 1.0
Se Se10 1 0.31598000 0.59672400 0.79898500 1.0
Se Se11 1 0.81598000 0.90327600 0.79898500 1.0
Se Se12 1 0.66403000 0.19696400 0.44687400 1.0
Se Se13 1 0.83824100 0.18299200 0.06655700 1.0
Se Se14 1 0.83597000 0.69696400 0.55312600 1.0
Se Se15 1 0.18402000 0.09672400 0.20101500 1.0
Se Se16 1 0.33597000 0.80303600 0.55312600 1.0
Se Se17 1 0.66175900 0.68299200 0.93344300 1.0
Se Se18 1 0.16175900 0.81700800 0.93344300 1.0
Se Se19 1 0.68402000 0.40327600 0.20101500 1.0
|
[
[
3.2358702450512493,
5.537512839009811,
7.581465368291999
],
[
0.7427847549977349,
1.9454811611088503,
5.5460676317079995
],
[
3.8757222549977346,
1.9454811611088503,
1.017698868292001
],
[
0.10293274505124864,
5.5375128390098105,
12.109834131708
],
[
4.613934330934417,
2.2023498961509236,
9.599390358452998
],
[
1.4809968309344168,
2.2023498961509236,
10.091909141547
],
[
2.497658169114568,
5.280644103967738,
3.0356238584529995
],
[
-0.6352793308854333,
5.280644103967738,
3.5281426415469985
],
[
1.9671453243382604,
0.4980456316658976,
8.966000018735999
],
[
0.005692325991889719,
3.3439554608090267,
9.149417909812
],
[
0.15243671083913793,
5.978799961184809,
5.294018998107998
],
[
3.2853742108391377,
5.978799961184808,
1.2697475018919997
],
[
3.1386298259918903,
3.3439554608090267,
10.541881590188
],
[
5.100082824338261,
0.4980456316658978,
10.725299481263999
],
[
3.972962674057095,
4.1390385393096345,
3.978115090188
],
[
0.6932807892098458,
1.5041940389338524,
11.857785498107999
],
[
0.8400251740570946,
4.1390385393096345,
2.5856514098119994
],
[
2.011509675710724,
6.984948368452764,
4.161532981263998
],
[
-1.1214278242892763,
6.984948368452764,
2.4022335187359998
],
[
3.8262182892098466,
1.5041940389338524,
7.8335140018919995
]
] |
[
[
6.265875,
0,
3.836741881303711e-16
],
[
-2.2872199999510157,
7.48299400011866,
4.791272120121742e-16
],
[
0,
0,
13.127533
]
] |
[
55,
55,
55,
55,
5,
5,
5,
5,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.856517
| 1.6938
| 0
| 14
| 14
|
[
"B",
"Cs",
"Se"
] |
mp-1188842
|
mp-1188842
|
Tb(Co2B)6
|
# generated using pymatgen
data_Tb(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95905690
_cell_length_b 5.95905690
_cell_length_c 5.95905666
_cell_angle_alpha 103.98969626
_cell_angle_beta 103.98969626
_cell_angle_gamma 103.98969579
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(Co2B)6
_chemical_formula_sum 'Tb1 Co12 B6'
_cell_volume 188.84399953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.13241900 0.86758100 0.50000000 1
Co Co2 1 0.50000000 0.13241900 0.86758100 1
Co Co3 1 0.86758100 0.50000000 0.13241900 1
Co Co4 1 0.50000000 0.86758100 0.13241900 1
Co Co5 1 0.13241900 0.50000000 0.86758100 1
Co Co6 1 0.86758100 0.13241900 0.50000000 1
Co Co7 1 0.54360900 0.81404400 0.54360900 1
Co Co8 1 0.54360900 0.54360900 0.81404400 1
Co Co9 1 0.81404400 0.54360900 0.54360900 1
Co Co10 1 0.45639100 0.18595600 0.45639100 1
Co Co11 1 0.45639100 0.45639100 0.18595600 1
Co Co12 1 0.18595600 0.45639100 0.45639100 1
B B13 1 0.76720500 0.32399900 0.76720500 1
B B14 1 0.76720500 0.76720500 0.32399900 1
B B15 1 0.32399900 0.76720500 0.76720500 1
B B16 1 0.23279500 0.67600100 0.23279500 1
B B17 1 0.23279500 0.23279500 0.67600100 1
B B18 1 0.67600100 0.23279500 0.23279500 1
|
# generated using pymatgen
data_Tb(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39094192
_cell_length_b 9.39094192
_cell_length_c 7.41780659
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(Co2B)6
_chemical_formula_sum 'Tb3 Co36 B18'
_cell_volume 566.53200138
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.33333333 1.0
Tb Tb2 1 0.33333333 0.66666667 0.66666667 1.0
Co Co3 1 0.63241900 0.00000000 0.50000000 1.0
Co Co4 1 0.00000000 0.63241900 0.50000000 1.0
Co Co5 1 0.36758100 0.36758100 0.50000000 1.0
Co Co6 1 0.00000000 0.36758100 0.50000000 1.0
Co Co7 1 0.63241900 0.63241900 0.50000000 1.0
Co Co8 1 0.36758100 0.00000000 0.50000000 1.0
Co Co9 1 0.90985500 0.09014500 0.63375400 1.0
Co Co10 1 0.90985500 0.81971000 0.63375400 1.0
Co Co11 1 0.18029000 0.09014500 0.63375400 1.0
Co Co12 1 0.09014500 0.90985500 0.36624600 1.0
Co Co13 1 0.09014500 0.18029000 0.36624600 1.0
Co Co14 1 0.81971000 0.90985500 0.36624600 1.0
Co Co15 1 0.29908567 0.33333333 0.83333333 1.0
Co Co16 1 0.66666667 0.96575233 0.83333333 1.0
Co Co17 1 0.03424767 0.70091433 0.83333333 1.0
Co Co18 1 0.66666667 0.70091433 0.83333333 1.0
Co Co19 1 0.29908567 0.96575233 0.83333333 1.0
Co Co20 1 0.03424767 0.33333333 0.83333333 1.0
Co Co21 1 0.57652167 0.42347833 0.96708733 1.0
Co Co22 1 0.57652167 0.15304333 0.96708733 1.0
Co Co23 1 0.84695667 0.42347833 0.96708733 1.0
Co Co24 1 0.75681167 0.24318833 0.69957933 1.0
Co Co25 1 0.75681167 0.51362333 0.69957933 1.0
Co Co26 1 0.48637667 0.24318833 0.69957933 1.0
Co Co27 1 0.96575233 0.66666667 0.16666667 1.0
Co Co28 1 0.33333333 0.29908567 0.16666667 1.0
Co Co29 1 0.70091433 0.03424767 0.16666667 1.0
Co Co30 1 0.33333333 0.03424767 0.16666667 1.0
Co Co31 1 0.96575233 0.29908567 0.16666667 1.0
Co Co32 1 0.70091433 0.66666667 0.16666667 1.0
Co Co33 1 0.24318833 0.75681167 0.30042067 1.0
Co Co34 1 0.24318833 0.48637667 0.30042067 1.0
Co Co35 1 0.51362333 0.75681167 0.30042067 1.0
Co Co36 1 0.42347833 0.57652167 0.03291267 1.0
Co Co37 1 0.42347833 0.84695667 0.03291267 1.0
Co Co38 1 0.15304333 0.57652167 0.03291267 1.0
B B39 1 0.14773533 0.85226467 0.61946967 1.0
B B40 1 0.14773533 0.29547067 0.61946967 1.0
B B41 1 0.70452933 0.85226467 0.61946967 1.0
B B42 1 0.85226467 0.14773533 0.38053033 1.0
B B43 1 0.85226467 0.70452933 0.38053033 1.0
B B44 1 0.29547067 0.14773533 0.38053033 1.0
B B45 1 0.81440200 0.18559800 0.95280300 1.0
B B46 1 0.81440200 0.62880400 0.95280300 1.0
B B47 1 0.37119600 0.18559800 0.95280300 1.0
B B48 1 0.51893133 0.48106867 0.71386367 1.0
B B49 1 0.51893133 0.03786267 0.71386367 1.0
B B50 1 0.96213733 0.48106867 0.71386367 1.0
B B51 1 0.48106867 0.51893133 0.28613633 1.0
B B52 1 0.48106867 0.96213733 0.28613633 1.0
B B53 1 0.03786267 0.51893133 0.28613633 1.0
B B54 1 0.18559800 0.81440200 0.04719700 1.0
B B55 1 0.18559800 0.37119600 0.04719700 1.0
B B56 1 0.62880400 0.81440200 0.04719700 1.0
|
[
[
0,
0,
0
],
[
-0.8337199143278816,
4.7548255854618136,
1.5389418218798498
],
[
4.094856897100354,
2.74027761411431,
-1.1810264135009239
],
[
2.6470355783155015,
0.725729642766806,
4.258910057260622
],
[
-0.15607518970837153,
2.74027761411431,
4.258910057260622
],
[
1.2917461290764813,
4.7548255854618136,
-1.181026413500924
],
[
4.772501621719864,
0.7257296427668054,
1.53894182187985
],
[
0.2338864360602929,
2.501276081166488,
1.794303406382606
],
[
1.7976245222183345,
2.501276081166488,
-0.20681909378796676
],
[
2.2961781773378247,
1.0191421280204813,
1.7943034063826064
],
[
3.7048952713316887,
2.979279147062132,
1.2835802373770937
],
[
2.141157185173648,
2.979279147062132,
3.2847027375476663
],
[
1.6426035300541584,
4.461413100208139,
1.2835802373770937
],
[
3.4796816678217692,
1.2758458543554814,
0.0780393389311399
],
[
0.9169286875723173,
1.2758458543554814,
3.3576055889009995
],
[
0.09986739272923578,
3.7048608148377755,
0.07803933893113946
],
[
0.45910003957021406,
4.204709373873138,
2.9998443048285597
],
[
3.021853019819667,
4.204709373873138,
-0.2797219451412995
],
[
3.838914314662748,
1.7756944133908448,
2.9998443048285597
]
] |
[
[
5.782306602910277,
0,
-1.44058650812015
],
[
-1.8435248955182946,
5.48055522822862,
-1.4405865081201503
],
[
0,
0,
5.95905666
]
] |
[
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.349701
| 0
| 0
| 166
| 166
|
[
"B",
"Co",
"Tb"
] |
mp-865184
|
mp-865184
|
LiScPd2
|
# generated using pymatgen
data_LiScPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50264668
_cell_length_b 4.50264668
_cell_length_c 4.50264668
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiScPd2
_chemical_formula_sum 'Li1 Sc1 Pd2'
_cell_volume 64.54886501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiScPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36770400
_cell_length_b 6.36770400
_cell_length_c 6.36770400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiScPd2
_chemical_formula_sum 'Li4 Sc4 Pd8'
_cell_volume 258.19546022
_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
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.5996042727637736,
1.8381978096727878,
4.50264668
],
[
0,
0,
0
],
[
3.899406409145661,
2.757296714509182,
6.753970019999999
],
[
1.2998021363818872,
0.9190989048363939,
2.2513233400000003
]
] |
[
[
3.8994064091456617,
0,
2.2513233400000003
],
[
1.299802136381887,
3.6763956193455756,
2.25132334
],
[
0,
0,
4.502646679999999
]
] |
[
3,
21,
46,
46
] |
[
1,
1,
1
] | -0.732556
| 0
| 0
| 225
| 225
|
[
"Li",
"Sc",
"Pd"
] |
mp-753760
|
mp-753760
|
Li2MnVO4
|
# generated using pymatgen
data_Li2MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85647408
_cell_length_b 6.04219108
_cell_length_c 5.85629654
_cell_angle_alpha 61.54245044
_cell_angle_beta 90.31458798
_cell_angle_gamma 61.53070974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnVO4
_chemical_formula_sum 'Li4 Mn2 V2 O8'
_cell_volume 152.73115195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50001700 0.00001800 0.99997100 1
Li Li1 1 0.00000500 0.49996100 0.50001900 1
Li Li2 1 0.50006200 0.49996500 0.50006800 1
Li Li3 1 0.50001500 0.99996800 0.50005200 1
Mn Mn4 1 0.00011900 0.99983700 0.50020500 1
Mn Mn5 1 0.50004200 0.50009900 0.99989400 1
V V6 1 0.99993900 0.00011400 0.99975700 1
V V7 1 0.99988200 0.50006000 0.99991000 1
O O8 1 0.77481300 0.98843200 0.26175700 1
O O9 1 0.73820900 0.51156700 0.22519800 1
O O10 1 0.26181800 0.48845000 0.77494100 1
O O11 1 0.22510500 0.01154200 0.73810300 1
O O12 1 0.22451400 0.02027300 0.24679300 1
O O13 1 0.75314300 0.47964900 0.77571200 1
O O14 1 0.24671300 0.52036900 0.22453700 1
O O15 1 0.77560400 0.97969500 0.75308400 1
|
# generated using pymatgen
data_Li2MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25941130
_cell_length_b 8.30488535
_cell_length_c 6.04219108
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.52165215
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnVO4
_chemical_formula_sum 'Li8 Mn4 V4 O16'
_cell_volume 305.46230785
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.00000000 1.0
Li Li1 1 0.25000000 0.25000000 0.50000000 1.0
Li Li2 1 0.00000000 0.50000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.75000000 0.00000000 1.0
Li Li5 1 0.75000000 0.75000000 0.50000000 1.0
Li Li6 1 0.50000000 0.00000000 0.50000000 1.0
Li Li7 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn8 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn9 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn10 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.50000000 1.0
V V12 1 0.50000000 0.50000000 0.00000000 1.0
V V13 1 0.50000000 0.50000000 0.50000000 1.0
V V14 1 0.00000000 0.00000000 0.00000000 1.0
V V15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.98183850 0.75640450 0.98846400 1.0
O O17 1 0.01816150 0.75640450 0.51153600 1.0
O O18 1 0.98183850 0.24359550 0.48846400 1.0
O O19 1 0.01816150 0.24359550 0.01153600 1.0
O O20 1 0.26447000 0.48873700 0.02030500 1.0
O O21 1 0.73553000 0.48873700 0.47969500 1.0
O O22 1 0.26447000 0.51126300 0.52030500 1.0
O O23 1 0.73553000 0.51126300 0.97969500 1.0
O O24 1 0.48183850 0.25640450 0.98846400 1.0
O O25 1 0.51816150 0.25640450 0.51153600 1.0
O O26 1 0.48183850 0.74359550 0.48846400 1.0
O O27 1 0.51816150 0.74359550 0.01153600 1.0
O O28 1 0.76447000 0.98873700 0.02030500 1.0
O O29 1 0.23553000 0.98873700 0.47969500 1.0
O O30 1 0.76447000 0.01126300 0.52030500 1.0
O O31 1 0.23553000 0.01126300 0.97969500 1.0
|
[
[
1.0244687534757058,
4.909751827240777,
1.855692026961513
],
[
-0.7749022348715026,
2.4550403950765634,
1.6259795539064297
],
[
1.79944862522313,
2.4552809798930575,
0.22980506314946766
],
[
1.7992314534412897,
2.4552024215856307,
-2.791132743995973
],
[
-0.7746035947211246,
2.4559536354003995,
-1.3952040551063882
],
[
1.0247167945167834,
4.9093737653862854,
-1.1657478494023652
],
[
3.5985321941929347,
4.908701109878944,
0.4600724550555466
],
[
3.5980016240409562,
4.909452323693712,
-2.5609646363216396
],
[
3.583273735931854,
1.2851991798192788,
-2.82360734129082
],
[
3.4514856124430002,
1.1056983572433285,
0.2619102443370573
],
[
0.1469076067423834,
3.80487833222543,
0.19743663539460343
],
[
0.014990715563231284,
3.6240076491637248,
3.2842969003463987
],
[
0.7733788835531662,
1.2117275227983944,
4.604227034924103
],
[
2.675184848553566,
3.8086638606645566,
-1.1231739517091013
],
[
0.9221575393498631,
1.1024529171677602,
1.5826852088503887
],
[
2.825888874731477,
3.6975627743862507,
-4.144107004182895
]
] |
[
[
5.148266697897596,
0,
-2.7917089133773287
],
[
-1.5497970601216997,
4.909894214172988,
-2.790569304368683
],
[
0,
0,
6.04219108
]
] |
[
3,
3,
3,
3,
25,
25,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.311904
| 0.7524
| 0.057715
| 15
| 15
|
[
"Li",
"Mn",
"O",
"V"
] |
mp-8773
|
mp-8773
|
K3CO3F
|
# generated using pymatgen
data_K3CO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02067884
_cell_length_b 7.02067884
_cell_length_c 7.02067888
_cell_angle_alpha 65.34563334
_cell_angle_beta 65.34563334
_cell_angle_gamma 65.34562583
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3CO3F
_chemical_formula_sum 'K6 C2 O6 F2'
_cell_volume 273.16978630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32494800 0.75000000 0.17505200 1
K K1 1 0.17505200 0.32494800 0.75000000 1
K K2 1 0.75000000 0.17505200 0.32494800 1
K K3 1 0.67505200 0.25000000 0.82494800 1
K K4 1 0.82494800 0.67505200 0.25000000 1
K K5 1 0.25000000 0.82494800 0.67505200 1
C C6 1 0.25000000 0.25000000 0.25000000 1
C C7 1 0.75000000 0.75000000 0.75000000 1
O O8 1 0.92270400 0.75000000 0.57729600 1
O O9 1 0.57729600 0.92270400 0.75000000 1
O O10 1 0.75000000 0.57729600 0.92270400 1
O O11 1 0.07729600 0.25000000 0.42270400 1
O O12 1 0.25000000 0.42270400 0.07729600 1
O O13 1 0.42270400 0.07729600 0.25000000 1
F F14 1 0.00000000 0.00000000 0.00000000 1
F F15 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_K3CO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58010040
_cell_length_b 7.58010040
_cell_length_c 16.46923228
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3CO3F
_chemical_formula_sum 'K18 C6 O18 F6'
_cell_volume 819.50932994
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.24161467 0.90828133 0.08333333 1.0
K K1 1 0.09171867 0.33333333 0.08333333 1.0
K K2 1 0.66666667 0.75838533 0.08333333 1.0
K K3 1 0.42505200 0.42505200 0.25000000 1.0
K K4 1 0.57494800 0.00000000 0.25000000 1.0
K K5 1 0.00000000 0.57494800 0.25000000 1.0
K K6 1 0.90828133 0.24161467 0.41666667 1.0
K K7 1 0.75838533 0.66666667 0.41666667 1.0
K K8 1 0.33333333 0.09171867 0.41666667 1.0
K K9 1 0.09171867 0.75838533 0.58333333 1.0
K K10 1 0.24161467 0.33333333 0.58333333 1.0
K K11 1 0.66666667 0.90828133 0.58333333 1.0
K K12 1 0.57494800 0.57494800 0.75000000 1.0
K K13 1 0.42505200 0.00000000 0.75000000 1.0
K K14 1 0.00000000 0.42505200 0.75000000 1.0
K K15 1 0.75838533 0.09171867 0.91666667 1.0
K K16 1 0.90828133 0.66666667 0.91666667 1.0
K K17 1 0.33333333 0.24161467 0.91666667 1.0
C C18 1 0.33333333 0.66666667 0.91666667 1.0
C C19 1 0.33333333 0.66666667 0.41666667 1.0
C C20 1 0.00000000 0.00000000 0.25000000 1.0
C C21 1 0.00000000 0.00000000 0.75000000 1.0
C C22 1 0.66666667 0.33333333 0.58333333 1.0
C C23 1 0.66666667 0.33333333 0.08333333 1.0
O O24 1 0.50603733 0.83937067 0.41666667 1.0
O O25 1 0.16062933 0.66666667 0.41666667 1.0
O O26 1 0.33333333 0.49396267 0.41666667 1.0
O O27 1 0.16062933 0.49396267 0.91666667 1.0
O O28 1 0.33333333 0.83937067 0.91666667 1.0
O O29 1 0.50603733 0.66666667 0.91666667 1.0
O O30 1 0.17270400 0.17270400 0.75000000 1.0
O O31 1 0.82729600 0.00000000 0.75000000 1.0
O O32 1 0.00000000 0.82729600 0.75000000 1.0
O O33 1 0.82729600 0.82729600 0.25000000 1.0
O O34 1 0.00000000 0.17270400 0.25000000 1.0
O O35 1 0.17270400 0.00000000 0.25000000 1.0
O O36 1 0.83937067 0.50603733 0.08333333 1.0
O O37 1 0.49396267 0.33333333 0.08333333 1.0
O O38 1 0.66666667 0.16062933 0.08333333 1.0
O O39 1 0.49396267 0.16062933 0.58333333 1.0
O O40 1 0.66666667 0.50603733 0.58333333 1.0
O O41 1 0.83937067 0.33333333 0.58333333 1.0
F F42 1 0.00000000 0.00000000 0.00000000 1.0
F F43 1 0.33333333 0.66666667 0.16666667 1.0
F F44 1 0.66666667 0.33333333 0.33333333 1.0
F F45 1 0.00000000 0.00000000 0.50000000 1.0
F F46 1 0.33333333 0.66666667 0.66666667 1.0
F F47 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
2.863042988291891,
4.116460072944102,
8.5008296212226
],
[
5.856695811950087,
5.030524321467222,
6.148114041818168
],
[
5.733274649598773,
1.5244973990685542,
7.887447794534957
],
[
5.395821840188538,
1.9815295233301142,
4.3771083545349585
],
[
2.4021690165303426,
1.0674652748069948,
6.7298239339393895
],
[
2.525590178881657,
4.573492197205662,
4.9904901812226
],
[
6.194148621360322,
4.573492197205662,
9.658453481818167
],
[
2.0647162071201075,
1.5244973990685542,
3.2194844939393894
],
[
1.7403459455627173,
0.47135020383361204,
3.926197781794054
],
[
1.287117738897004,
2.5776445943034965,
3.2194844939393903
],
[
3.166684936900601,
1.5244973990685549,
2.512771206084726
],
[
6.518518882917712,
5.626639392440604,
8.951740193963504
],
[
5.092179891579828,
4.573492197205662,
10.36516676967283
],
[
6.971747089583426,
3.5203450019707203,
9.658453481818167
],
[
0,
0,
0
],
[
4.129432414240215,
3.0489947981371084,
6.438968987878779
]
] |
[
[
6.380678674382145,
0,
2.9286295478787783
],
[
1.8781861540982838,
6.097989596274217,
2.9286295478787787
],
[
0,
0,
7.02067888
]
] |
[
19,
19,
19,
19,
19,
19,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.31507
| 3.9962
| 0.006954
| 167
| 167
|
[
"C",
"F",
"K",
"O"
] |
mp-1224896
|
mp-1224896
|
FeSb6Pd
|
# generated using pymatgen
data_FeSb6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04025524
_cell_length_b 8.04025524
_cell_length_c 9.33087066
_cell_angle_alpha 54.94540285
_cell_angle_beta 54.94540285
_cell_angle_gamma 70.53751550
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSb6Pd
_chemical_formula_sum 'Fe2 Sb12 Pd2'
_cell_volume 404.20852339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1
Sb Sb2 1 0.67204800 0.67204800 0.48936800 1
Sb Sb3 1 0.32795200 0.32795200 0.51063200 1
Sb Sb4 1 0.65215400 0.65215400 0.19673600 1
Sb Sb5 1 0.34784600 0.34784600 0.80326400 1
Sb Sb6 1 0.16745000 0.85268600 0.65154800 1
Sb Sb7 1 0.83255000 0.14731400 0.34845200 1
Sb Sb8 1 0.85268600 0.16745000 0.65154800 1
Sb Sb9 1 0.14731400 0.83255000 0.34845200 1
Sb Sb10 1 0.81896400 0.49352400 0.83332000 1
Sb Sb11 1 0.18103600 0.50647600 0.16668000 1
Sb Sb12 1 0.50647600 0.18103600 0.16668000 1
Sb Sb13 1 0.49352400 0.81896400 0.83332000 1
Pd Pd14 1 0.00000000 0.50000000 0.00000000 1
Pd Pd15 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_FeSb6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12897400
_cell_length_b 9.28508800
_cell_length_c 9.33087066
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.70674732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSb6Pd
_chemical_formula_sum 'Fe4 Sb24 Pd4'
_cell_volume 808.41704597
_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
Fe Fe0 1 0.75000000 0.75000000 0.50000000 1.0
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.25000000 0.50000000 1.0
Fe Fe3 1 0.25000000 0.75000000 0.50000000 1.0
Sb Sb4 1 0.82795200 0.50000000 0.48936800 1.0
Sb Sb5 1 0.67204800 0.00000000 0.51063200 1.0
Sb Sb6 1 0.34784600 0.00000000 0.19673600 1.0
Sb Sb7 1 0.15215400 0.50000000 0.80326400 1.0
Sb Sb8 1 0.98993200 0.84261800 0.65154800 1.0
Sb Sb9 1 0.51006800 0.65738200 0.34845200 1.0
Sb Sb10 1 0.48993200 0.65738200 0.65154800 1.0
Sb Sb11 1 0.01006800 0.84261800 0.34845200 1.0
Sb Sb12 1 0.84375600 0.33728000 0.83332000 1.0
Sb Sb13 1 0.65624400 0.16272000 0.16668000 1.0
Sb Sb14 1 0.65624400 0.83728000 0.16668000 1.0
Sb Sb15 1 0.84375600 0.66272000 0.83332000 1.0
Sb Sb16 1 0.32795200 0.00000000 0.48936800 1.0
Sb Sb17 1 0.17204800 0.50000000 0.51063200 1.0
Sb Sb18 1 0.84784600 0.50000000 0.19673600 1.0
Sb Sb19 1 0.65215400 0.00000000 0.80326400 1.0
Sb Sb20 1 0.48993200 0.34261800 0.65154800 1.0
Sb Sb21 1 0.01006800 0.15738200 0.34845200 1.0
Sb Sb22 1 0.98993200 0.15738200 0.65154800 1.0
Sb Sb23 1 0.51006800 0.34261800 0.34845200 1.0
Sb Sb24 1 0.34375600 0.83728000 0.83332000 1.0
Sb Sb25 1 0.15624400 0.66272000 0.16668000 1.0
Sb Sb26 1 0.15624400 0.33728000 0.16668000 1.0
Sb Sb27 1 0.34375600 0.16272000 0.83332000 1.0
Pd Pd28 1 0.25000000 0.75000000 0.00000000 1.0
Pd Pd29 1 0.75000000 0.75000000 0.00000000 1.0
Pd Pd30 1 0.75000000 0.25000000 0.00000000 1.0
Pd Pd31 1 0.25000000 0.25000000 0.00000000 1.0
|
[
[
0,
0,
4.047573340885004
],
[
1.9066534017895256,
3.2907530805616534,
1.385087332286814
],
[
1.878994794130565,
1.0623603985038796,
2.658627142962563
],
[
1.9343120094484854,
5.519145762619427,
0.11154752161106496
],
[
-0.5642147418207165,
5.586974765115964,
-1.5938571326065594
],
[
4.377521545399768,
0.994531396007342,
4.364031797180186
],
[
-1.9728041708789037,
5.390240382947666,
2.7013551403265867
],
[
5.786110974457955,
1.19126577817564,
0.06881952424704171
],
[
4.41364851274253,
3.3186191776478497,
1.7153200193262315
],
[
-0.6003417091634791,
3.2628869834754575,
1.054854645247396
],
[
1.381150989581829,
4.293011164802156,
3.660615567323048
],
[
2.432155813997221,
2.2884949963211514,
-0.89044090274942
],
[
3.6731583801539873,
4.430380361397121,
-2.62339979602581
],
[
0.1401484234250621,
2.151125799726187,
5.393574460599438
],
[
3.793372193171595,
5.5486041808524806e-17,
6.76407437525943
],
[
-1.8867187913820693,
3.2907530805616534,
6.763732979682396
]
] |
[
[
7.58674438634319,
0,
-2.6621446130211557
],
[
-3.7734375827641387,
6.581506161123307,
-2.6628274041752236
],
[
0,
0,
8.095146681770007
]
] |
[
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
46,
46
] |
[
1,
1,
1
] | -0.333454
| 0.2489
| 0
| 12
| 12
|
[
"Fe",
"Pd",
"Sb"
] |
mp-581968
|
mp-581968
|
Tm2Pd2Pb
|
# generated using pymatgen
data_Tm2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92686200
_cell_length_b 7.92686200
_cell_length_c 3.52825800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Pd2Pb
_chemical_formula_sum 'Tm4 Pd4 Pb2'
_cell_volume 221.69858950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33066000 0.83066000 0.50000000 1
Tm Tm1 1 0.66934000 0.16934000 0.50000000 1
Tm Tm2 1 0.16934000 0.33066000 0.50000000 1
Tm Tm3 1 0.83066000 0.66934000 0.50000000 1
Pd Pd4 1 0.87409500 0.37409500 0.00000000 1
Pd Pd5 1 0.62590500 0.87409500 0.00000000 1
Pd Pd6 1 0.37409500 0.12590500 0.00000000 1
Pd Pd7 1 0.12590500 0.62590500 0.00000000 1
Pb Pb8 1 0.50000000 0.50000000 0.00000000 1
Pb Pb9 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92686200
_cell_length_b 7.92686200
_cell_length_c 3.52825800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Pd2Pb
_chemical_formula_sum 'Tm4 Pd4 Pb2'
_cell_volume 221.69858950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83066000 0.33066000 0.50000000 1.0
Tm Tm1 1 0.16934000 0.66934000 0.50000000 1.0
Tm Tm2 1 0.33066000 0.16934000 0.50000000 1.0
Tm Tm3 1 0.66934000 0.83066000 0.50000000 1.0
Pd Pd4 1 0.37409500 0.87409500 0.00000000 1.0
Pd Pd5 1 0.87409500 0.62590500 0.00000000 1.0
Pd Pd6 1 0.12590500 0.37409500 0.00000000 1.0
Pd Pd7 1 0.62590500 0.12590500 0.00000000 1.0
Pb Pb8 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb9 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.7641289999999998,
2.62109618892,
6.584527188919999
],
[
1.7641289999999998,
5.305765811080001,
1.3423348110800004
],
[
1.764129,
1.34233481108,
2.62109618892
],
[
1.7641289999999996,
6.584527188919998,
5.305765811080001
],
[
-4.2426850100230173e-16,
6.92883043989,
2.9653994398900005
],
[
-3.038019621664071e-16,
4.96146256011,
6.92883043989
],
[
3.528258,
2.96539943989,
0.9980315601100003
],
[
-6.111180777683749e-17,
0.9980315601099997,
4.96146256011
],
[
-2.4269015438956955e-16,
3.9634309999999995,
3.963431
],
[
0,
0,
0
]
] |
[
[
3.528258,
0,
2.160434933133021e-16
],
[
-4.853803087791393e-16,
7.926862,
4.853803087791393e-16
],
[
0,
0,
7.926862
]
] |
[
69,
69,
69,
69,
46,
46,
46,
46,
82,
82
] |
[
1,
1,
1
] | -0.84525
| 0
| 0
| 127
| 127
|
[
"Pb",
"Pd",
"Tm"
] |
mp-1209504
|
mp-1209504
|
Rb2Cr(ICl)2
|
# generated using pymatgen
data_Rb2Cr(ICl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71964716
_cell_length_b 9.71964716
_cell_length_c 7.49351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.64671277
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cr(ICl)2
_chemical_formula_sum 'Rb4 Cr2 I4 Cl4'
_cell_volume 503.65456737
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12638800 0.87361200 0.50000000 1
Rb Rb1 1 0.87361200 0.12638800 0.50000000 1
Rb Rb2 1 0.37361200 0.62638800 0.00000000 1
Rb Rb3 1 0.62638800 0.37361200 0.00000000 1
Cr Cr4 1 0.50000000 0.50000000 0.50000000 1
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1
I I6 1 0.34418000 0.65582000 0.50000000 1
I I7 1 0.65582000 0.34418000 0.50000000 1
I I8 1 0.15582000 0.84418000 0.00000000 1
I I9 1 0.84418000 0.15582000 0.00000000 1
Cl Cl10 1 0.72897300 0.72897300 0.72851600 1
Cl Cl11 1 0.27102700 0.27102700 0.27148400 1
Cl Cl12 1 0.77102700 0.77102700 0.22851600 1
Cl Cl13 1 0.22897300 0.22897300 0.77148400 1
|
# generated using pymatgen
data_Rb2Cr(ICl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49443000
_cell_length_b 17.93654601
_cell_length_c 7.49351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cr(ICl)2
_chemical_formula_sum 'Rb8 Cr4 I8 Cl8'
_cell_volume 1007.30913525
_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 0.62638800 0.00000000 1.0
Rb Rb1 1 0.50000000 0.87361200 0.00000000 1.0
Rb Rb2 1 0.00000000 0.87361200 0.50000000 1.0
Rb Rb3 1 0.50000000 0.62638800 0.50000000 1.0
Rb Rb4 1 0.50000000 0.12638800 0.00000000 1.0
Rb Rb5 1 0.00000000 0.37361200 0.00000000 1.0
Rb Rb6 1 0.50000000 0.37361200 0.50000000 1.0
Rb Rb7 1 0.00000000 0.12638800 0.50000000 1.0
Cr Cr8 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr9 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr11 1 0.00000000 0.50000000 0.50000000 1.0
I I12 1 0.00000000 0.84418000 0.00000000 1.0
I I13 1 0.50000000 0.65582000 0.00000000 1.0
I I14 1 0.00000000 0.65582000 0.50000000 1.0
I I15 1 0.50000000 0.84418000 0.50000000 1.0
I I16 1 0.50000000 0.34418000 0.00000000 1.0
I I17 1 0.00000000 0.15582000 0.00000000 1.0
I I18 1 0.50000000 0.15582000 0.50000000 1.0
I I19 1 0.00000000 0.34418000 0.50000000 1.0
Cl Cl20 1 0.22897300 0.00000000 0.22851600 1.0
Cl Cl21 1 0.77102700 0.00000000 0.77148400 1.0
Cl Cl22 1 0.27102700 0.00000000 0.72851600 1.0
Cl Cl23 1 0.72897300 0.00000000 0.27148400 1.0
Cl Cl24 1 0.72897300 0.50000000 0.22851600 1.0
Cl Cl25 1 0.27102700 0.50000000 0.77148400 1.0
Cl Cl26 1 0.77102700 0.50000000 0.72851600 1.0
Cl Cl27 1 0.22897300 0.50000000 0.27148400 1.0
|
[
[
3.746755500000001,
6.041092965501535,
4.738602750694776
],
[
3.7467555,
0.8739825663152616,
2.091717249434406
],
[
7.493511000000001,
4.331520332223659,
0.6470536694989981
],
[
7.493511,
2.583555199593138,
6.183266330630184
],
[
3.7467555000000003,
3.457537765908398,
8.27498358006459
],
[
0,
0,
0
],
[
3.746755500000001,
4.535044835276091,
1.1341523029559202
],
[
3.7467555000000003,
2.380030696540705,
5.696167697173262
],
[
7.493511000000001,
5.837568462449103,
4.251504117237854
],
[
1.7327635234368822e-16,
1.077507069367693,
2.5788158828913272
],
[
2.034368340324,
1.874172176161711,
8.936561487841692
],
[
5.459142659676,
5.040903355655085,
7.61340567228749
],
[
5.781123840324001,
1.583365589746687,
9.058069252222898
],
[
1.7123871596760012,
5.331709942070109,
7.491897907906282
]
] |
[
[
7.493511,
0,
4.588452130262741e-16
],
[
1.1120289586939302e-15,
6.915075531816796,
-2.8893271598708177
],
[
0,
0,
9.71964716
]
] |
[
37,
37,
37,
37,
24,
24,
53,
53,
53,
53,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.568211
| 0
| 0.008144
| 64
| 64
|
[
"Cl",
"Cr",
"I",
"Rb"
] |
mp-23116
|
mp-23116
|
CuBiSeO
|
# generated using pymatgen
data_CuBiSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94971300
_cell_length_b 3.94971300
_cell_length_c 9.06750500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBiSeO
_chemical_formula_sum 'Cu2 Bi2 Se2 O2'
_cell_volume 141.45518876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
Bi Bi2 1 0.00000000 0.50000000 0.86017900 1
Bi Bi3 1 0.50000000 0.00000000 0.13982100 1
Se Se4 1 0.50000000 0.00000000 0.67282400 1
Se Se5 1 0.00000000 0.50000000 0.32717600 1
O O6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CuBiSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94971300
_cell_length_b 3.94971300
_cell_length_c 9.06750500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBiSeO
_chemical_formula_sum 'Cu2 Bi2 Se2 O2'
_cell_volume 141.45518876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi2 1 0.00000000 0.50000000 0.86017900 1.0
Bi Bi3 1 0.50000000 0.00000000 0.13982100 1.0
Se Se4 1 0.50000000 0.00000000 0.67282400 1.0
Se Se5 1 0.00000000 0.50000000 0.32717600 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
4.5337525
],
[
1.9748564999999998,
1.9748565,
4.5337525
],
[
-1.2092508457501726e-16,
1.9748565,
7.799677383395001
],
[
1.9748565,
0,
1.2678276166050002
],
[
1.9748565,
0,
6.1008349841200005
],
[
-1.2092508457501726e-16,
1.9748565,
2.9666700158800006
],
[
1.9748564999999998,
1.9748565,
2.418501691500345e-16
],
[
0,
0,
0
]
] |
[
[
3.949713,
0,
2.418501691500345e-16
],
[
-2.418501691500345e-16,
3.949713,
2.418501691500345e-16
],
[
0,
0,
9.067505
]
] |
[
29,
29,
83,
83,
34,
34,
8,
8
] |
[
1,
1,
1
] | -0.950861
| 0.345
| 0
| 129
| 129
|
[
"Cu",
"Bi",
"Se",
"O"
] |
mp-1188977
|
mp-1188977
|
Ga3Rh
|
# generated using pymatgen
data_Ga3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54039700
_cell_length_b 6.54039700
_cell_length_c 6.70644500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Rh
_chemical_formula_sum 'Ga12 Rh4'
_cell_volume 286.88020898
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.50000000 0.50000000 1
Ga Ga1 1 0.50000000 0.00000000 0.00000000 1
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.50000000 0.00000000 1
Ga Ga4 1 0.34798500 0.65201500 0.23983900 1
Ga Ga5 1 0.65201500 0.34798500 0.23983900 1
Ga Ga6 1 0.15201500 0.15201500 0.73983900 1
Ga Ga7 1 0.84798500 0.84798500 0.73983900 1
Ga Ga8 1 0.65201500 0.34798500 0.76016100 1
Ga Ga9 1 0.34798500 0.65201500 0.76016100 1
Ga Ga10 1 0.84798500 0.84798500 0.26016100 1
Ga Ga11 1 0.15201500 0.15201500 0.26016100 1
Rh Rh12 1 0.15919000 0.84081000 0.50000000 1
Rh Rh13 1 0.84081000 0.15919000 0.50000000 1
Rh Rh14 1 0.34081000 0.34081000 0.00000000 1
Rh Rh15 1 0.65919000 0.65919000 0.00000000 1
|
# generated using pymatgen
data_Ga3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54039700
_cell_length_b 6.54039700
_cell_length_c 6.70644500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3Rh
_chemical_formula_sum 'Ga12 Rh4'
_cell_volume 286.88020898
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga1 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.34798500 0.65201500 0.23983900 1.0
Ga Ga5 1 0.65201500 0.34798500 0.23983900 1.0
Ga Ga6 1 0.15201500 0.15201500 0.73983900 1.0
Ga Ga7 1 0.84798500 0.84798500 0.73983900 1.0
Ga Ga8 1 0.65201500 0.34798500 0.76016100 1.0
Ga Ga9 1 0.34798500 0.65201500 0.76016100 1.0
Ga Ga10 1 0.84798500 0.84798500 0.26016100 1.0
Ga Ga11 1 0.15201500 0.15201500 0.26016100 1.0
Rh Rh12 1 0.15919000 0.84081000 0.50000000 1.0
Rh Rh13 1 0.84081000 0.15919000 0.50000000 1.0
Rh Rh14 1 0.34081000 0.34081000 0.00000000 1.0
Rh Rh15 1 0.65919000 0.65919000 0.00000000 1.0
|
[
[
-2.0024190628007377e-16,
3.2701985,
3.3532225
],
[
3.2701985,
0,
2.0024190628007377e-16
],
[
3.2701985,
0,
3.3532225
],
[
-2.0024190628007377e-16,
3.2701985,
2.0024190628007377e-16
],
[
2.2759600500449992,
4.264436949955,
1.6084670623550006
],
[
4.264436949955,
2.2759600500449997,
1.6084670623550006
],
[
0.9942384499549999,
0.994238449955,
4.961689562355001
],
[
5.546158550045,
5.546158550045,
4.9616895623550015
],
[
4.264436949955,
2.2759600500449997,
5.097977937645001
],
[
2.2759600500449992,
4.264436949955,
5.097977937645001
],
[
5.546158550045,
5.546158550045,
1.7447554376450005
],
[
0.9942384499549999,
0.994238449955,
1.744755437645
],
[
1.0411657984299996,
5.499231201569999,
3.3532225000000007
],
[
5.499231201569999,
1.04116579843,
3.3532225000000007
],
[
2.22903270157,
2.22903270157,
2.729777763172478e-16
],
[
4.31136429843,
4.31136429843,
5.279898488030474e-16
]
] |
[
[
6.540397,
0,
4.0048381256014754e-16
],
[
-4.0048381256014754e-16,
6.540397,
4.0048381256014754e-16
],
[
0,
0,
6.706445
]
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.42483
| 0
| 0.01192
| 136
| 136
|
[
"Ga",
"Rh"
] |
mp-19789
|
mp-19789
|
Mn(BW)2
|
# generated using pymatgen
data_Mn(BW)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80790800
_cell_length_b 5.80790800
_cell_length_c 3.17902100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(BW)2
_chemical_formula_sum 'Mn2 B4 W4'
_cell_volume 107.23408574
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.11382600 0.61382600 0.00000000 1
B B3 1 0.88617400 0.38617400 0.00000000 1
B B4 1 0.61382600 0.88617400 0.00000000 1
B B5 1 0.38617400 0.11382600 0.00000000 1
W W6 1 0.82216100 0.67783900 0.50000000 1
W W7 1 0.17783900 0.32216100 0.50000000 1
W W8 1 0.67783900 0.17783900 0.50000000 1
W W9 1 0.32216100 0.82216100 0.50000000 1
|
# generated using pymatgen
data_Mn(BW)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80790800
_cell_length_b 5.80790800
_cell_length_c 3.17902100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(BW)2
_chemical_formula_sum 'Mn2 B4 W4'
_cell_volume 107.23408574
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.61382600 0.11382600 0.00000000 1.0
B B3 1 0.38617400 0.88617400 0.00000000 1.0
B B4 1 0.88617400 0.61382600 0.00000000 1.0
B B5 1 0.11382600 0.38617400 0.00000000 1.0
W W6 1 0.67783900 0.82216100 0.50000000 1.0
W W7 1 0.32216100 0.17783900 0.50000000 1.0
W W8 1 0.17783900 0.67783900 0.50000000 1.0
W W9 1 0.82216100 0.32216100 0.50000000 1.0
|
[
[
3.179021,
2.903954,
2.9039540000000006
],
[
0,
0,
0
],
[
3.179021,
0.6610909360080001,
3.5650449360080003
],
[
3.1790209999999997,
5.146817063992001,
2.242863063992001
],
[
-2.1829604348493385e-16,
3.5650449360079994,
5.146817063992001
],
[
3.179021,
2.2428630639920004,
0.6610909360080004
],
[
1.5895104999999998,
4.7750354491880005,
3.9368265508120004
],
[
1.5895105,
1.032872550812,
1.8710814491880001
],
[
1.5895104999999998,
3.936826550812,
1.0328725508120005
],
[
1.5895104999999998,
1.871081449188,
4.7750354491880005
]
] |
[
[
3.179021,
0,
1.946588946036109e-16
],
[
-3.556317970971153e-16,
5.807908,
3.556317970971153e-16
],
[
0,
0,
5.807908
]
] |
[
25,
25,
5,
5,
5,
5,
74,
74,
74,
74
] |
[
1,
1,
1
] | -0.414181
| 0
| 0
| 127
| 127
|
[
"Mn",
"B",
"W"
] |
mp-35739
|
mp-35739
|
ZrUN2
|
# generated using pymatgen
data_ZrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79715354
_cell_length_b 5.79715354
_cell_length_c 5.79715354
_cell_angle_alpha 131.77053480
_cell_angle_beta 131.77053480
_cell_angle_gamma 70.59168455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrUN2
_chemical_formula_sum 'Zr2 U2 N4'
_cell_volume 106.17267682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.75000000 0.25000000 0.50000000 1
U U2 1 0.50000000 0.50000000 0.00000000 1
U U3 1 0.25000000 0.75000000 0.50000000 1
N N4 1 0.75303500 0.75303500 0.00000000 1
N N5 1 0.24696500 0.24696500 0.00000000 1
N N6 1 0.99696500 0.49696500 0.50000000 1
N N7 1 0.50303500 0.00303500 0.50000000 1
|
# generated using pymatgen
data_ZrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73703000
_cell_length_b 4.73703000
_cell_length_c 9.46303600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrUN2
_chemical_formula_sum 'Zr4 U4 N8'
_cell_volume 212.34535338
_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 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.50000000 0.00000000 0.75000000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr3 1 0.00000000 0.50000000 0.25000000 1.0
U U4 1 0.50000000 0.50000000 0.00000000 1.0
U U5 1 0.00000000 0.50000000 0.75000000 1.0
U U6 1 0.00000000 0.00000000 0.50000000 1.0
U U7 1 0.50000000 0.00000000 0.25000000 1.0
N N8 1 0.50000000 0.50000000 0.74696500 1.0
N N9 1 0.00000000 0.00000000 0.75303500 1.0
N N10 1 0.50000000 0.00000000 0.50303500 1.0
N N11 1 0.50000000 0.00000000 0.99696500 1.0
N N12 1 0.00000000 0.00000000 0.24696500 1.0
N N13 1 0.50000000 0.50000000 0.25303500 1.0
N N14 1 0.00000000 0.50000000 0.00303500 1.0
N N15 1 0.00000000 0.50000000 0.49696500 1.0
|
[
[
0,
0,
0
],
[
3.0261347686389013,
1.05898525997006,
0.9631913218987866
],
[
1.728644163954331,
2.11797051994012,
-1.9353854480525654
],
[
0.43115355926976134,
3.17695577991018,
0.9631913219960826
],
[
2.6034591160066998,
3.1898118609662167,
0.0189395302392735
],
[
0.8538292119019628,
1.0461291789140232,
1.9074431136555963
],
[
3.879963980540864,
2.105114438884083,
2.870634435554383
],
[
2.172305556736938,
0.012856081056036637,
-0.9442517917568097
]
] |
[
[
4.323625373323471,
0,
-1.9353854481498614
],
[
-0.8663370454148083,
4.235941039880239,
-1.9353854479552692
],
[
0,
0,
5.79715354
]
] |
[
40,
40,
92,
92,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.713184
| 0
| 0.000023
| 141
| 141
|
[
"N",
"U",
"Zr"
] |
mp-2707
|
mp-2707
|
USb2
|
# generated using pymatgen
data_USb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31177400
_cell_length_b 4.31177400
_cell_length_c 8.69967400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USb2
_chemical_formula_sum 'U2 Sb4'
_cell_volume 161.73907594
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.28150500 1
U U1 1 0.50000000 0.00000000 0.71849500 1
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.64318100 1
Sb Sb5 1 0.50000000 0.00000000 0.35681900 1
|
# generated using pymatgen
data_USb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31177400
_cell_length_b 4.31177400
_cell_length_c 8.69967400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USb2
_chemical_formula_sum 'U2 Sb4'
_cell_volume 161.73907594
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.28150500 1.0
U U1 1 0.50000000 0.00000000 0.71849500 1.0
Sb Sb2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.64318100 1.0
Sb Sb5 1 0.50000000 0.00000000 0.35681900 1.0
|
[
[
-1.3201000569366948e-16,
2.155887,
2.44900172937
],
[
2.155887,
0,
6.25067227063
],
[
2.155887,
2.155887,
2.6402001138733895e-16
],
[
0,
0,
0
],
[
-1.3201000569366948e-16,
2.155887,
5.595465022994
],
[
2.155887,
0,
3.104208977006
]
] |
[
[
4.311774,
0,
2.6402001138733895e-16
],
[
-2.6402001138733895e-16,
4.311774,
2.6402001138733895e-16
],
[
0,
0,
8.699674
]
] |
[
92,
92,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.38578
| 0
| 0
| 129
| 129
|
[
"U",
"Sb"
] |
mp-20466
|
mp-20466
|
Sn7Ir5
|
# generated using pymatgen
data_Sn7Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95418298
_cell_length_b 6.95418298
_cell_length_c 6.95418298
_cell_angle_alpha 102.80450930
_cell_angle_beta 102.80450930
_cell_angle_gamma 123.83130166
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn7Ir5
_chemical_formula_sum 'Sn7 Ir5'
_cell_volume 246.47149063
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.72596700 0.72596700 0.42901900 1
Sn Sn1 1 0.29694800 0.72596700 0.00000000 1
Sn Sn2 1 0.72596700 0.29694800 0.00000000 1
Sn Sn3 1 0.29694800 0.29694800 0.57098100 1
Sn Sn4 1 0.41493100 0.91493100 0.50000000 1
Sn Sn5 1 0.90103200 0.90103200 0.00000000 1
Sn Sn6 1 0.91493100 0.41493100 0.50000000 1
Ir Ir7 1 0.93387100 0.17735500 0.75651600 1
Ir Ir8 1 0.17735500 0.93387100 0.75651600 1
Ir Ir9 1 0.17735500 0.42083800 0.24348400 1
Ir Ir10 1 0.42083800 0.17735500 0.24348400 1
Ir Ir11 1 0.49985600 0.49985600 0.00000000 1
|
# generated using pymatgen
data_Sn7Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67671801
_cell_length_b 8.67671801
_cell_length_c 6.54765400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn7Ir5
_chemical_formula_sum 'Sn14 Ir10'
_cell_volume 492.94298232
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.71450950 0.71450950 0.98854250 1.0
Sn Sn1 1 0.21450950 0.78549050 0.48854250 1.0
Sn Sn2 1 0.28549050 0.71450950 0.98854250 1.0
Sn Sn3 1 0.78549050 0.78549050 0.48854250 1.0
Sn Sn4 1 0.00000000 0.50000000 0.08506900 1.0
Sn Sn5 1 0.00000000 0.00000000 0.09896800 1.0
Sn Sn6 1 0.00000000 0.50000000 0.58506900 1.0
Sn Sn7 1 0.21450950 0.21450950 0.48854250 1.0
Sn Sn8 1 0.71450950 0.28549050 0.98854250 1.0
Sn Sn9 1 0.78549050 0.21450950 0.48854250 1.0
Sn Sn10 1 0.28549050 0.28549050 0.98854250 1.0
Sn Sn11 1 0.50000000 0.00000000 0.58506900 1.0
Sn Sn12 1 0.50000000 0.50000000 0.59896800 1.0
Sn Sn13 1 0.50000000 0.00000000 0.08506900 1.0
Ir Ir14 1 0.00000000 0.75651600 0.82264500 1.0
Ir Ir15 1 0.25651600 0.50000000 0.32264500 1.0
Ir Ir16 1 0.74348400 0.50000000 0.32264500 1.0
Ir Ir17 1 0.00000000 0.24348400 0.82264500 1.0
Ir Ir18 1 0.00000000 0.00000000 0.50014400 1.0
Ir Ir19 1 0.50000000 0.25651600 0.32264500 1.0
Ir Ir20 1 0.75651600 0.00000000 0.82264500 1.0
Ir Ir21 1 0.24348400 0.00000000 0.82264500 1.0
Ir Ir22 1 0.50000000 0.74348400 0.32264500 1.0
Ir Ir23 1 0.50000000 0.50000000 0.00014400 1.0
|
[
[
2.9545384422927645,
2.632188646284714,
8.530722588329935
],
[
7.082048128101613,
6.135366140624807,
7.749682188811996
],
[
1.7153806158450164,
3.3569761466535166e-17,
3.8988025026692763
],
[
5.842890301653865,
3.503177494340093,
10.071945083151338
],
[
3.841109380475262,
3.067683070312403,
5.526704719451714
],
[
8.093346764606686,
6.135366140624807,
11.27278704881348
],
[
6.729461239799145,
3.067683070312403,
7.067927214253256
],
[
4.616146611658608,
4.641502651240916,
7.724123235260367
],
[
3.209611683427376,
4.641502651240916,
3.40587879681649
],
[
1.727788975496506,
1.4938634893838905,
6.1829046121250455
],
[
6.097963542616758,
1.4938634893838907,
4.947094337363281
],
[
5.775871873574449,
6.135366140624807,
10.036184097664474
]
] |
[
[
5.776703718647766,
0,
3.082444989603083
],
[
2.8883518595860505,
6.135366140624807,
1.5412224949414353
],
[
0,
0,
6.95418298
]
] |
[
50,
50,
50,
50,
50,
50,
50,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.26701
| 0
| 0.004687
| 107
| 107
|
[
"Sn",
"Ir"
] |
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