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-1211358
|
mp-1211358
|
LaSbIr
|
# generated using pymatgen
data_LaSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66616700
_cell_length_b 7.56493800
_cell_length_c 8.02716000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSbIr
_chemical_formula_sum 'La4 Sb4 Ir4'
_cell_volume 283.35284043
_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 0.25000000 0.52117600 0.18895800 1
La La1 1 0.75000000 0.47882400 0.81104200 1
La La2 1 0.75000000 0.97882400 0.68895800 1
La La3 1 0.25000000 0.02117600 0.31104200 1
Sb Sb4 1 0.25000000 0.67065400 0.58470500 1
Sb Sb5 1 0.75000000 0.32934600 0.41529500 1
Sb Sb6 1 0.75000000 0.82934600 0.08470500 1
Sb Sb7 1 0.25000000 0.17065400 0.91529500 1
Ir Ir8 1 0.25000000 0.79738600 0.90595900 1
Ir Ir9 1 0.75000000 0.20261400 0.09404100 1
Ir Ir10 1 0.75000000 0.70261400 0.40595900 1
Ir Ir11 1 0.25000000 0.29738600 0.59404100 1
|
# generated using pymatgen
data_LaSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66616700
_cell_length_b 7.56493800
_cell_length_c 8.02716000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSbIr
_chemical_formula_sum 'La4 Sb4 Ir4'
_cell_volume 283.35284043
_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 0.25000000 0.52117600 0.81104200 1.0
La La1 1 0.75000000 0.47882400 0.18895800 1.0
La La2 1 0.75000000 0.97882400 0.31104200 1.0
La La3 1 0.25000000 0.02117600 0.68895800 1.0
Sb Sb4 1 0.25000000 0.67065400 0.41529500 1.0
Sb Sb5 1 0.75000000 0.32934600 0.58470500 1.0
Sb Sb6 1 0.75000000 0.82934600 0.91529500 1.0
Sb Sb7 1 0.25000000 0.17065400 0.08470500 1.0
Ir Ir8 1 0.25000000 0.79738600 0.09404100 1.0
Ir Ir9 1 0.75000000 0.20261400 0.90595900 1.0
Ir Ir10 1 0.75000000 0.70261400 0.59404100 1.0
Ir Ir11 1 0.25000000 0.29738600 0.40595900 1.0
|
[
[
1.1665417499999997,
3.942664127088,
1.5167960992800003
],
[
3.49962525,
3.622273872912,
6.510363900720001
],
[
3.4996252499999994,
7.404742872912,
5.530376099280001
],
[
1.16654175,
0.160195127088,
2.49678390072
],
[
1.1665417499999997,
5.073455929452,
4.693520587800001
],
[
3.49962525,
2.4914820705480003,
3.3336394122000006
],
[
3.4996252499999994,
6.273951070548,
0.6799405878000007
],
[
1.16654175,
1.290986929452,
7.3472194122
],
[
1.1665417499999995,
6.032175652068,
7.272277846440001
],
[
3.49962525,
1.5327623479319998,
0.7548821535600003
],
[
3.4996252499999994,
5.3152313479319995,
3.258697846440001
],
[
1.1665417499999997,
2.249706652068,
4.768462153560001
]
] |
[
[
4.666167,
0,
2.8572032404185036e-16
],
[
-4.63218855372409e-16,
7.564938,
4.63218855372409e-16
],
[
0,
0,
8.02716
]
] |
[
57,
57,
57,
57,
51,
51,
51,
51,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.894076
| 0
| 0.048334
| 62
| 62
|
[
"Ir",
"La",
"Sb"
] |
mp-1247234
|
mp-1247234
|
MgTiInS4
|
# generated using pymatgen
data_MgTiInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62260080
_cell_length_b 7.56675266
_cell_length_c 7.56965300
_cell_angle_alpha 58.22428390
_cell_angle_beta 59.73188741
_cell_angle_gamma 59.79607046
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiInS4
_chemical_formula_sum 'Mg2 Ti2 In2 S8'
_cell_volume 303.30963251
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87639000 0.87377300 0.87349500 1
Mg Mg1 1 0.12376500 0.12632500 0.12642500 1
Ti Ti2 1 0.50005500 0.50004300 0.99989000 1
Ti Ti3 1 0.50013300 0.99991800 0.49991100 1
In In4 1 0.49984700 0.50013300 0.50032600 1
In In5 1 0.99991300 0.49974300 0.50029200 1
S S6 1 0.72850200 0.74811700 0.74786100 1
S S7 1 0.26958800 0.23638800 0.72418500 1
S S8 1 0.26982400 0.72415400 0.23634700 1
S S9 1 0.72467700 0.25196100 0.25163300 1
S S10 1 0.73009300 0.27590200 0.76357900 1
S S11 1 0.27528600 0.74785400 0.74815700 1
S S12 1 0.27130100 0.25182100 0.25225700 1
S S13 1 0.73063200 0.76386300 0.27564400 1
|
# generated using pymatgen
data_MgTiInS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36417264
_cell_length_b 7.62260080
_cell_length_c 10.80660777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiInS4
_chemical_formula_sum 'Mg4 Ti4 In4 S16'
_cell_volume 606.61972280
_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 0.25000000 0.37357150 1.0
Mg Mg1 1 0.00000000 0.75000000 0.62642850 1.0
Mg Mg2 1 0.50000000 0.75000000 0.87357150 1.0
Mg Mg3 1 0.50000000 0.25000000 0.12642850 1.0
Ti Ti4 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.75000000 0.75000000 0.25000000 1.0
In In8 1 0.50000000 0.00000000 0.50000000 1.0
In In9 1 0.50000000 0.50000000 0.50000000 1.0
In In10 1 0.00000000 0.50000000 0.00000000 1.0
In In11 1 0.00000000 0.00000000 0.00000000 1.0
S S12 1 0.00000000 0.97646700 0.24792650 1.0
S S13 1 0.74403750 0.75000000 0.48022400 1.0
S S14 1 0.25596250 0.75000000 0.48022400 1.0
S S15 1 0.50000000 0.97646700 0.25207350 1.0
S S16 1 0.74403750 0.25000000 0.51977600 1.0
S S17 1 0.50000000 0.02353300 0.74792650 1.0
S S18 1 0.00000000 0.02353300 0.75207350 1.0
S S19 1 0.25596250 0.25000000 0.51977600 1.0
S S20 1 0.50000000 0.47646700 0.74792650 1.0
S S21 1 0.24403750 0.25000000 0.98022400 1.0
S S22 1 0.75596250 0.25000000 0.98022400 1.0
S S23 1 0.00000000 0.47646700 0.75207350 1.0
S S24 1 0.24403750 0.75000000 0.01977600 1.0
S S25 1 0.00000000 0.52353300 0.24792650 1.0
S S26 1 0.50000000 0.52353300 0.25207350 1.0
S S27 1 0.75596250 0.75000000 0.01977600 1.0
|
[
[
1.0650407701913922,
5.459086023483124,
1.9013600716936434
],
[
1.078925971248033,
0.7709396292705175,
1.9344290356886285
],
[
1.0714846715655455,
3.114872672523481,
5.700860170620798
],
[
-2.14575435560688,
3.115358539215059,
7.490600743113943
],
[
-2.1436970229112253,
3.1135770280126067,
3.709408770494317
],
[
-1.0716996994104793,
6.228518220197722,
5.623961336761752
],
[
-0.06051836182061442,
4.5378827762520135,
-0.11735997198558952
],
[
5.238227344313298,
1.679279867295118,
-1.8575478432926897
],
[
2.099455433173371,
1.6807499254901477,
-0.11043139262880589
],
[
3.1730948073985803,
4.514056621184268,
-1.8782092325080142
],
[
0.044039611252169555,
4.547793210948167,
3.945013937520089
],
[
-1.0303763033724667,
1.714773052020875,
5.710602473739508
],
[
2.2050045091372907,
1.6899502473293797,
3.9513778159774127
],
[
-3.094706825711725,
4.551150674368171,
5.694381184778619
]
] |
[
[
6.4350828150990536,
0,
-3.5806071905990358
],
[
-4.290933610161185,
6.2290601484306345,
-0.15137340181229506
],
[
0,
0,
7.56675266
]
] |
[
12,
12,
22,
22,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.327119
| 0
| 0.072573
| 74
| 74
|
[
"In",
"Mg",
"S",
"Ti"
] |
mp-510580
|
mp-510580
|
NdNiSnH
|
# generated using pymatgen
data_NdNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38504800
_cell_length_b 7.24421300
_cell_length_c 8.46944300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiSnH
_chemical_formula_sum 'Nd4 Ni4 Sn4 H4'
_cell_volume 269.04220424
_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 0.01303800 0.68890200 1
Nd Nd1 1 0.25000000 0.98696200 0.31109800 1
Nd Nd2 1 0.25000000 0.48696200 0.18890200 1
Nd Nd3 1 0.75000000 0.51303800 0.81109800 1
Ni Ni4 1 0.75000000 0.77926500 0.09934500 1
Ni Ni5 1 0.25000000 0.22073500 0.90065500 1
Ni Ni6 1 0.25000000 0.72073500 0.59934500 1
Ni Ni7 1 0.75000000 0.27926500 0.40065500 1
Sn Sn8 1 0.75000000 0.65826500 0.43084300 1
Sn Sn9 1 0.25000000 0.34173500 0.56915700 1
Sn Sn10 1 0.25000000 0.84173500 0.93084300 1
Sn Sn11 1 0.75000000 0.15826500 0.06915700 1
H H12 1 0.25000000 0.44101800 0.91948200 1
H H13 1 0.75000000 0.55898200 0.08051800 1
H H14 1 0.75000000 0.05898200 0.41948200 1
H H15 1 0.25000000 0.94101800 0.58051800 1
|
# generated using pymatgen
data_NdNiSnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38504800
_cell_length_b 7.24421300
_cell_length_c 8.46944300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiSnH
_chemical_formula_sum 'Nd4 Ni4 Sn4 H4'
_cell_volume 269.04220424
_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 0.01303800 0.31109800 1.0
Nd Nd1 1 0.25000000 0.98696200 0.68890200 1.0
Nd Nd2 1 0.25000000 0.48696200 0.81109800 1.0
Nd Nd3 1 0.75000000 0.51303800 0.18890200 1.0
Ni Ni4 1 0.75000000 0.77926500 0.90065500 1.0
Ni Ni5 1 0.25000000 0.22073500 0.09934500 1.0
Ni Ni6 1 0.25000000 0.72073500 0.40065500 1.0
Ni Ni7 1 0.75000000 0.27926500 0.59934500 1.0
Sn Sn8 1 0.75000000 0.65826500 0.56915700 1.0
Sn Sn9 1 0.25000000 0.34173500 0.43084300 1.0
Sn Sn10 1 0.25000000 0.84173500 0.06915700 1.0
Sn Sn11 1 0.75000000 0.15826500 0.93084300 1.0
H H12 1 0.25000000 0.44101800 0.08051800 1.0
H H13 1 0.75000000 0.55898200 0.91948200 1.0
H H14 1 0.75000000 0.05898200 0.58051800 1.0
H H15 1 0.25000000 0.94101800 0.41948200 1.0
|
[
[
3.288786,
0.094450049094,
5.834616221586001
],
[
1.0962619999999996,
7.149762950906,
2.6348267784140003
],
[
1.0962619999999998,
3.527656450906,
1.5998947215860002
],
[
3.2887859999999995,
3.7165565490940002,
6.869548278414
],
[
3.2887859999999995,
5.645161643445,
0.8413968148350006
],
[
1.096262,
1.599051356555,
7.628046185165
],
[
1.0962619999999998,
5.221157856555,
5.076118314835001
],
[
3.288786,
2.023055143445,
3.393324685165
],
[
3.2887859999999995,
4.7686118704450005,
3.6490002304490003
],
[
1.0962619999999998,
2.4756011295550002,
4.820442769551001
],
[
1.0962619999999996,
6.097707629555,
7.883721730449
],
[
3.288786,
1.146505370445,
0.5857212695510002
],
[
1.0962619999999998,
3.1948283288340003,
7.787500388526
],
[
3.2887859999999995,
4.049384671166,
0.6819426114740005
],
[
3.288786,
0.42727817116600003,
3.5527788885260003
],
[
1.0962619999999996,
6.816934828834,
4.916664111474001
]
] |
[
[
4.385048,
0,
2.6850674986537516e-16
],
[
-4.4358011313958227e-16,
7.244213,
4.4358011313958227e-16
],
[
0,
0,
8.469443
]
] |
[
60,
60,
60,
60,
28,
28,
28,
28,
50,
50,
50,
50,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.640963
| 0
| 0
| 62
| 62
|
[
"H",
"Nd",
"Ni",
"Sn"
] |
mp-712
|
mp-712
|
YCu
|
# generated using pymatgen
data_YCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47907200
_cell_length_b 3.47907200
_cell_length_c 3.47907200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu
_chemical_formula_sum 'Y1 Cu1'
_cell_volume 42.11048564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47907200
_cell_length_b 3.47907200
_cell_length_c 3.47907200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu
_chemical_formula_sum 'Y1 Cu1'
_cell_volume 42.11048564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.739536,
1.739536,
1.7395360000000002
]
] |
[
[
3.479072,
0,
2.1303171944015902e-16
],
[
-2.1303171944015902e-16,
3.479072,
2.1303171944015902e-16
],
[
0,
0,
3.479072
]
] |
[
39,
29
] |
[
1,
1,
1
] | -0.244927
| 0
| 0.013635
| 221
| 221
|
[
"Y",
"Cu"
] |
mp-755897
|
mp-755897
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68296342
_cell_length_b 5.68296342
_cell_length_c 7.37626793
_cell_angle_alpha 73.07463906
_cell_angle_beta 73.07463906
_cell_angle_gamma 74.11225015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 213.33454037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33658200 0.33658200 0.16728200 1
Co Co1 1 0.30931100 0.30931100 0.65950200 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
Co Co4 1 0.66341800 0.66341800 0.83271800 1
Co Co5 1 0.69068900 0.69068900 0.34049800 1
O O6 1 0.89845600 0.89845600 0.30395600 1
O O7 1 0.10154400 0.10154400 0.69604400 1
F F8 1 0.63143800 0.02690700 0.66427500 1
F F9 1 0.30229800 0.69770200 0.00000000 1
F F10 1 0.23881200 0.23881200 0.95838300 1
F F11 1 0.55468300 0.55468300 0.63167800 1
F F12 1 0.44531700 0.44531700 0.36832200 1
F F13 1 0.76118800 0.76118800 0.04161700 1
F F14 1 0.02690700 0.63143800 0.66427500 1
F F15 1 0.69770200 0.30229800 0.00000000 1
F F16 1 0.36856200 0.97309300 0.33572500 1
F F17 1 0.97309300 0.36856200 0.33572500 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07052800
_cell_length_b 6.84907400
_cell_length_c 7.37626793
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.39517027
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co12 O4 F20'
_cell_volume 426.66908127
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.16341800 0.50000000 0.16728200 1.0
Co Co1 1 0.19068900 0.50000000 0.65950200 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.00000000 0.00000000 0.50000000 1.0
Co Co4 1 0.83658200 0.50000000 0.83271800 1.0
Co Co5 1 0.80931100 0.50000000 0.34049800 1.0
Co Co6 1 0.66341800 0.00000000 0.16728200 1.0
Co Co7 1 0.69068900 0.00000000 0.65950200 1.0
Co Co8 1 0.50000000 0.50000000 0.00000000 1.0
Co Co9 1 0.50000000 0.50000000 0.50000000 1.0
Co Co10 1 0.33658200 0.00000000 0.83271800 1.0
Co Co11 1 0.30931100 0.00000000 0.34049800 1.0
O O12 1 0.60154400 0.50000000 0.30395600 1.0
O O13 1 0.39845600 0.50000000 0.69604400 1.0
O O14 1 0.10154400 0.00000000 0.30395600 1.0
O O15 1 0.89845600 0.00000000 0.69604400 1.0
F F16 1 0.17082750 0.19773450 0.66427500 1.0
F F17 1 0.00000000 0.69770200 0.00000000 1.0
F F18 1 0.26118800 0.50000000 0.95838300 1.0
F F19 1 0.94531700 0.50000000 0.63167800 1.0
F F20 1 0.05468300 0.50000000 0.36832200 1.0
F F21 1 0.73881200 0.50000000 0.04161700 1.0
F F22 1 0.17082750 0.80226550 0.66427500 1.0
F F23 1 0.00000000 0.30229800 0.00000000 1.0
F F24 1 0.82917250 0.80226550 0.33572500 1.0
F F25 1 0.82917250 0.19773450 0.33572500 1.0
F F26 1 0.67082750 0.69773450 0.66427500 1.0
F F27 1 0.50000000 0.19770200 0.00000000 1.0
F F28 1 0.76118800 0.00000000 0.95838300 1.0
F F29 1 0.44531700 0.00000000 0.63167800 1.0
F F30 1 0.55468300 0.00000000 0.36832200 1.0
F F31 1 0.23881200 0.00000000 0.04161700 1.0
F F32 1 0.67082750 0.30226550 0.66427500 1.0
F F33 1 0.50000000 0.80229800 0.00000000 1.0
F F34 1 0.32917250 0.30226550 0.33572500 1.0
F F35 1 0.32917250 0.69773450 0.33572500 1.0
|
[
[
4.3516982623403715,
3.5291328127828527,
8.337543652262088
],
[
4.530582711228228,
3.6742042171423983,
4.797034423503587
],
[
0,
0,
0
],
[
0,
0,
3.688133965
],
[
2.207813632634398,
1.7904889231104337,
2.3476374729306073
],
[
2.028929183746541,
1.6454175187508884,
5.8881467016891085
],
[
0.6660790758633175,
0.5401756695495471,
5.470207316561567
],
[
5.893432819111451,
4.779446066343739,
5.214973808631129
],
[
5.704303874837081,
1.9606104262243018,
4.696107517247378
],
[
2.4268501969566683,
3.711510724376218,
1.654456597596348
],
[
4.993021740312054,
4.049232229901139,
2.8256831596651475
],
[
2.921062158534479,
2.3689179925627903,
4.190357053857086
],
[
3.63844973644029,
2.950703743330496,
6.49482407133561
],
[
1.5664901546627146,
1.2703895059921477,
7.859497965527548
],
[
3.0962980566152916,
5.176486673845606,
4.696107517247379
],
[
4.132661698018101,
1.6081110115170685,
1.654456597596348
],
[
0.8552080201376874,
3.359011309668985,
5.9890736079453175
],
[
3.463213838359476,
0.14313506204768014,
5.9890736079453175
]
] |
[
[
5.436804815305403,
0,
1.6544565975963479
],
[
1.1227070796693657,
5.3196217358932865,
1.6544565975963479
],
[
0,
0,
7.37626793
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.062251
| 0.3551
| 0.077571
| 12
| 12
|
[
"Co",
"F",
"O"
] |
mp-1221653
|
mp-1221653
|
MnNb4(CS2)2
|
# generated using pymatgen
data_MnNb4(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34451900
_cell_length_b 5.77382100
_cell_length_c 8.96825745
_cell_angle_alpha 78.36066709
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNb4(CS2)2
_chemical_formula_sum 'Mn1 Nb4 C2 S4'
_cell_volume 169.62175329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 0.50000000 0.63263600 0.62940200 1
Nb Nb2 1 0.00000000 0.11845500 0.63100900 1
Nb Nb3 1 0.50000000 0.36736400 0.37059800 1
Nb Nb4 1 0.00000000 0.88154500 0.36899100 1
C C5 1 0.00000000 0.50000000 0.50000000 1
C C6 1 0.50000000 0.00000000 0.50000000 1
S S7 1 0.50000000 0.76568600 0.17603900 1
S S8 1 0.00000000 0.27293200 0.17748700 1
S S9 1 0.50000000 0.23431400 0.82396100 1
S S10 1 0.00000000 0.72706800 0.82251300 1
|
# generated using pymatgen
data_MnNb4(CS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77382100
_cell_length_b 3.34451900
_cell_length_c 8.96825745
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.63933291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNb4(CS2)2
_chemical_formula_sum 'Mn1 Nb4 C2 S4'
_cell_volume 169.62175333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 0.63263600 0.50000000 0.37059800 1.0
Nb Nb2 1 0.11845500 0.00000000 0.36899100 1.0
Nb Nb3 1 0.36736400 0.50000000 0.62940200 1.0
Nb Nb4 1 0.88154500 0.00000000 0.63100900 1.0
C C5 1 0.50000000 0.00000000 0.50000000 1.0
C C6 1 0.00000000 0.50000000 0.50000000 1.0
S S7 1 0.76568600 0.50000000 0.82396100 1.0
S S8 1 0.27293200 0.00000000 0.82251300 1.0
S S9 1 0.23431400 0.50000000 0.17603900 1.0
S S10 1 0.72706800 0.00000000 0.17748700 1.0
|
[
[
0,
0,
0
],
[
1.6722594999999998,
2.07747788218704,
5.2167077419369745
],
[
-3.052566657293895e-16,
4.98521967218501,
4.63216552693586
],
[
1.6722594999999998,
3.5776159271874217,
2.5866793516646682
],
[
-4.101796089703285e-17,
0.6698741371894523,
3.1712215666657824
],
[
-1.7313731331321115e-16,
2.827546904687231,
3.901693546800821
],
[
1.6722595,
0,
4.484128725
],
[
1.6722595,
1.3250676508497676,
1.3058176405514255
],
[
-2.5176520023201964e-16,
4.111637745794272,
0.7448091497423086
],
[
1.6722594999999998,
4.330026158524694,
6.497569453050217
],
[
3.344519,
1.5434560635801904,
7.058577943859334
]
] |
[
[
3.344519,
0,
2.0479272440187533e-16
],
[
-3.4627462662642235e-16,
5.655093809374462,
-1.1648703563983578
],
[
0,
0,
8.96825745
]
] |
[
25,
41,
41,
41,
41,
6,
6,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.988597
| 0
| 0.024639
| 10
| 10
|
[
"C",
"Mn",
"Nb",
"S"
] |
mp-20040
|
mp-20040
|
EuBPd3
|
# generated using pymatgen
data_EuBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37655500
_cell_length_b 4.37655500
_cell_length_c 4.37655500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBPd3
_chemical_formula_sum 'Eu1 B1 Pd3'
_cell_volume 83.82955713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_EuBPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37655500
_cell_length_b 4.37655500
_cell_length_c 4.37655500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBPd3
_chemical_formula_sum 'Eu1 B1 Pd3'
_cell_volume 83.82955713
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1882775,
2.1882775,
2.1882775000000003
],
[
-1.339933518010586e-16,
2.1882775,
2.1882775
],
[
2.1882775,
2.1882775,
2.679867036021172e-16
],
[
2.1882775,
0,
2.1882775
]
] |
[
[
4.376555,
0,
2.679867036021172e-16
],
[
-2.679867036021172e-16,
4.376555,
2.679867036021172e-16
],
[
0,
0,
4.376555
]
] |
[
63,
5,
46,
46,
46
] |
[
1,
1,
1
] | -0.512023
| 0
| 0.053447
| 221
| 221
|
[
"Eu",
"B",
"Pd"
] |
mp-1105628
|
mp-1105628
|
NaMn(GeO3)2
|
# generated using pymatgen
data_NaMn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68838311
_cell_length_b 6.69050022
_cell_length_c 6.69050437
_cell_angle_alpha 83.00778800
_cell_angle_beta 78.59493967
_cell_angle_gamma 78.59493244
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn(GeO3)2
_chemical_formula_sum 'Na2 Mn2 Ge4 O12'
_cell_volume 243.76507939
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.80070200 0.19929800 1
Na Na1 1 0.25000000 0.19929800 0.80070200 1
Mn Mn2 1 0.75000100 0.40951900 0.59048200 1
Mn Mn3 1 0.25000100 0.59048400 0.40951600 1
Ge Ge4 1 0.74065400 0.30126300 0.11726200 1
Ge Ge5 1 0.75934600 0.88273800 0.69873700 1
Ge Ge6 1 0.25934600 0.69873600 0.88273700 1
Ge Ge7 1 0.24065400 0.11726200 0.30126300 1
O O8 1 0.65138500 0.47119100 0.31198200 1
O O9 1 0.84861500 0.68801900 0.52880900 1
O O10 1 0.34861500 0.52880900 0.68801800 1
O O11 1 0.15138600 0.31198200 0.47119100 1
O O12 1 0.51730500 0.14592200 0.12530300 1
O O13 1 0.98269500 0.87469700 0.85407800 1
O O14 1 0.48269500 0.85407800 0.87469700 1
O O15 1 0.01730500 0.12530300 0.14592200 1
O O16 1 0.68990200 0.13334200 0.58879800 1
O O17 1 0.81009800 0.41120300 0.86665800 1
O O18 1 0.31009800 0.86665800 0.41120300 1
O O19 1 0.18990100 0.58879700 0.13334200 1
|
# generated using pymatgen
data_NaMn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02117732
_cell_length_b 8.86720300
_cell_length_c 5.68838311
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.31004425
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn(GeO3)2
_chemical_formula_sum 'Na4 Mn4 Ge8 O24'
_cell_volume 487.53015865
_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 0.19929800 0.25000000 1.0
Na Na1 1 0.00000000 0.80070200 0.75000000 1.0
Na Na2 1 0.50000000 0.69929800 0.25000000 1.0
Na Na3 1 0.50000000 0.30070200 0.75000000 1.0
Mn Mn4 1 0.00000000 0.59048150 0.25000000 1.0
Mn Mn5 1 0.00000000 0.40951850 0.75000000 1.0
Mn Mn6 1 0.50000000 0.09048150 0.25000000 1.0
Mn Mn7 1 0.50000000 0.90951850 0.75000000 1.0
Ge Ge8 1 0.70926250 0.40799950 0.25934600 1.0
Ge Ge9 1 0.29073750 0.40799950 0.24065400 1.0
Ge Ge10 1 0.29073750 0.59200050 0.74065400 1.0
Ge Ge11 1 0.70926250 0.59200050 0.75934600 1.0
Ge Ge12 1 0.20926250 0.90799950 0.25934600 1.0
Ge Ge13 1 0.79073750 0.90799950 0.24065400 1.0
Ge Ge14 1 0.79073750 0.09200050 0.74065400 1.0
Ge Ge15 1 0.20926250 0.09200050 0.75934600 1.0
O O16 1 0.89158650 0.42039550 0.34861500 1.0
O O17 1 0.10841350 0.42039550 0.15138500 1.0
O O18 1 0.10841350 0.57960450 0.65138500 1.0
O O19 1 0.89158650 0.57960450 0.84861500 1.0
O O20 1 0.63561250 0.48969050 0.48269500 1.0
O O21 1 0.36438750 0.48969050 0.01730500 1.0
O O22 1 0.36438750 0.51030950 0.51730500 1.0
O O23 1 0.63561250 0.51030950 0.98269500 1.0
O O24 1 0.86107000 0.72772800 0.31009800 1.0
O O25 1 0.13893000 0.72772800 0.18990200 1.0
O O26 1 0.13893000 0.27227200 0.68990200 1.0
O O27 1 0.86107000 0.27227200 0.81009800 1.0
O O28 1 0.39158650 0.92039550 0.34861500 1.0
O O29 1 0.60841350 0.92039550 0.15138500 1.0
O O30 1 0.60841350 0.07960450 0.65138500 1.0
O O31 1 0.39158650 0.07960450 0.84861500 1.0
O O32 1 0.13561250 0.98969050 0.48269500 1.0
O O33 1 0.86438750 0.98969050 0.01730500 1.0
O O34 1 0.86438750 0.01030950 0.51730500 1.0
O O35 1 0.13561250 0.01030950 0.98269500 1.0
O O36 1 0.36107000 0.22772800 0.31009800 1.0
O O37 1 0.63893000 0.22772800 0.18990200 1.0
O O38 1 0.63893000 0.77227200 0.68990200 1.0
O O39 1 0.36107000 0.77227200 0.81009800 1.0
|
[
[
5.131162210748057,
5.2318611631762195,
2.8291796405782232
],
[
1.630254068208879,
1.3022316243729806,
5.800632110073467
],
[
4.667476040945639,
2.675835144264361,
5.127794467803364
],
[
2.093954946201466,
3.858277245563202,
3.5020085949185717
],
[
4.487034547161883,
1.9684803954554349,
1.8630294416730417
],
[
5.280518051945078,
5.767891999095606,
6.248006623951934
],
[
2.2743805464374436,
4.565605858000978,
6.766774804010052
],
[
1.4808982270118578,
0.7662007884535944,
2.3818051266997564
],
[
4.190690813734191,
3.0788057146580954,
3.203791105871983
],
[
5.547475584869062,
4.495579985596813,
5.052924561481668
],
[
2.570725465222745,
3.455287072891105,
5.426020644779706
],
[
1.2139474555041536,
2.0385193360451743,
3.576889128477402
],
[
3.057492782998096,
0.9534678877447543,
1.5390755061933352
],
[
6.51639371911008,
5.715351358990922,
7.531999750333568
],
[
3.7039234959588407,
5.580624899804446,
7.090736244458354
],
[
0.24502255984685709,
0.8187414285582775,
1.0978120003181222
],
[
4.00499198239359,
0.8712690004773854,
4.823989423274405
],
[
5.004576581002852,
2.6868385565185937,
7.044522459548107
],
[
2.7564242965633468,
5.662823787071815,
3.805829017881655
],
[
1.756834121895415,
3.8472542310306066,
1.5852881662604272
]
] |
[
[
5.576058669190948,
0,
1.1248431552326557
],
[
1.185357609765989,
6.5340927875492,
0.8144642254190336
],
[
0,
0,
6.69050437
]
] |
[
11,
11,
25,
25,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.108279
| 0.9486
| 0.010586
| 15
| 15
|
[
"Ge",
"Mn",
"Na",
"O"
] |
mp-1232042
|
mp-1232042
|
Ce2MgSe4
|
# generated using pymatgen
data_Ce2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65514712
_cell_length_b 7.65514712
_cell_length_c 7.65514712
_cell_angle_alpha 111.42184828
_cell_angle_beta 111.42184828
_cell_angle_gamma 105.63668275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgSe4
_chemical_formula_sum 'Ce4 Mg2 Se8'
_cell_volume 344.18352166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.75496200 0.37996200 1
Ce Ce1 1 0.50496200 0.12500000 0.87996200 1
Ce Ce2 1 0.37500000 0.49503800 0.62003800 1
Ce Ce3 1 0.24503800 0.62500000 0.12003800 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.75000000 0.25000000 0.50000000 1
Se Se6 1 0.50407300 0.37627700 0.26748200 1
Se Se7 1 0.76340900 0.49592700 0.87220400 1
Se Se8 1 0.10879400 0.23659100 0.73251800 1
Se Se9 1 0.62372300 0.89120600 0.12779600 1
Se Se10 1 0.24592700 0.01340900 0.37220400 1
Se Se11 1 0.98659100 0.35879400 0.23251800 1
Se Se12 1 0.64120600 0.87372300 0.62779600 1
Se Se13 1 0.12627700 0.75407300 0.76748200 1
|
# generated using pymatgen
data_Ce2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62533801
_cell_length_b 8.62533801
_cell_length_c 9.25268601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgSe4
_chemical_formula_sum 'Ce8 Mg4 Se16'
_cell_volume 688.36704458
_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 0.12996200 0.25000000 0.62500000 1.0
Ce Ce1 1 0.25000000 0.62996200 0.87500000 1.0
Ce Ce2 1 0.37003800 0.25000000 0.12500000 1.0
Ce Ce3 1 0.25000000 0.87003800 0.37500000 1.0
Ce Ce4 1 0.62996200 0.75000000 0.12500000 1.0
Ce Ce5 1 0.75000000 0.12996200 0.37500000 1.0
Ce Ce6 1 0.87003800 0.75000000 0.62500000 1.0
Ce Ce7 1 0.75000000 0.37003800 0.87500000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.75000000 1.0
Se Se12 1 0.06984300 0.19763900 0.30643400 1.0
Se Se13 1 0.30236100 0.56984300 0.19356600 1.0
Se Se14 1 0.43015700 0.30236100 0.80643400 1.0
Se Se15 1 0.19763900 0.93015700 0.69356600 1.0
Se Se16 1 0.06984300 0.30236100 0.94356600 1.0
Se Se17 1 0.80236100 0.43015700 0.55643400 1.0
Se Se18 1 0.43015700 0.19763900 0.44356600 1.0
Se Se19 1 0.69763900 0.06984300 0.05643400 1.0
Se Se20 1 0.56984300 0.69763900 0.80643400 1.0
Se Se21 1 0.80236100 0.06984300 0.69356600 1.0
Se Se22 1 0.93015700 0.80236100 0.30643400 1.0
Se Se23 1 0.69763900 0.43015700 0.19356600 1.0
Se Se24 1 0.56984300 0.80236100 0.44356600 1.0
Se Se25 1 0.30236100 0.93015700 0.05643400 1.0
Se Se26 1 0.93015700 0.69763900 0.94356600 1.0
Se Se27 1 0.19763900 0.56984300 0.55643400 1.0
|
[
[
2.988737977314434,
2.365938650894792,
1.2822697086210773
],
[
-0.07888048684129424,
1.5459863337012223,
3.943255402048612
],
[
-0.6285712461467147,
5.5205235187545165,
2.9115849440320996
],
[
4.345501973575117,
3.185890968088363,
-2.5453038515161244
],
[
0,
0,
0
],
[
0.7034696766923327,
4.731877301789585,
-1.031670458143239
],
[
4.8053201849123175,
0.6864061213975969,
-0.46139161160794634
],
[
-1.4674862615797915,
3.9351742750721415,
5.178046970173812
],
[
-0.015826791097911595,
3.18028211619331,
1.092519938593286
],
[
3.304777272757416,
4.816483267945583,
-0.21737881246152063
],
[
2.029008264388086,
4.0454711803919885,
3.6101968110084073
],
[
4.9878307935207955,
0.7966967175477089,
3.366184011714515
],
[
1.7147413152651556,
1.5515951855962764,
-1.44542203692877
],
[
-2.1047883423629847,
6.224570078733185,
0.06085713587955105
]
] |
[
[
7.1263036200829815,
0,
-2.7959031026485452
],
[
-3.8129095111322107,
6.309169735719447,
-2.063340915758622
],
[
0,
0,
7.6551471200000005
]
] |
[
58,
58,
58,
58,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.855999
| 0.0108
| 0.074624
| 122
| 122
|
[
"Ce",
"Mg",
"Se"
] |
mp-1079217
|
mp-1079217
|
LaGa2Ni
|
# generated using pymatgen
data_LaGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05551195
_cell_length_b 9.05551195
_cell_length_c 4.22499100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.56584305
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa2Ni
_chemical_formula_sum 'La2 Ga4 Ni2'
_cell_volume 159.62368429
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14094500 0.85905500 0.00000000 1
La La1 1 0.85905500 0.14094500 0.00000000 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.50000000 1
Ga Ga4 1 0.29119900 0.70880100 0.50000000 1
Ga Ga5 1 0.70880100 0.29119900 0.50000000 1
Ni Ni6 1 0.42921400 0.57078600 0.50000000 1
Ni Ni7 1 0.57078600 0.42921400 0.50000000 1
|
# generated using pymatgen
data_LaGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29462600
_cell_length_b 17.59446999
_cell_length_c 4.22499100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa2Ni
_chemical_formula_sum 'La4 Ga8 Ni4'
_cell_volume 319.24736820
_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 0.50000000 0.35905500 0.00000000 1.0
La La1 1 0.00000000 0.14094500 0.00000000 1.0
La La2 1 0.00000000 0.85905500 0.00000000 1.0
La La3 1 0.50000000 0.64094500 0.00000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.20880100 0.50000000 1.0
Ga Ga7 1 0.00000000 0.29119900 0.50000000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.00000000 0.70880100 0.50000000 1.0
Ga Ga11 1 0.50000000 0.79119900 0.50000000 1.0
Ni Ni12 1 0.50000000 0.07078600 0.50000000 1.0
Ni Ni13 1 0.00000000 0.42921400 0.50000000 1.0
Ni Ni14 1 0.00000000 0.57078600 0.50000000 1.0
Ni Ni15 1 0.50000000 0.92921400 0.50000000 1.0
|
[
[
4.224991000000001,
3.584094927870293,
5.62801362238055
],
[
4.224991,
0.5880418129324413,
2.4091234109564295
],
[
4.224991,
2.086068370401367,
8.54632449166849
],
[
2.1124955,
0,
1.2935304261440938e-16
],
[
2.1124955000000005,
2.957214694017719,
3.059774742038235
],
[
2.1124955,
1.2149220467850153,
4.9773622912987445
],
[
2.1124955000000005,
2.3813972417358293,
0.7007327926029816
],
[
2.1124955000000005,
1.7907394990669045,
7.336404240733998
]
] |
[
[
4.224991,
0,
2.5870608522881875e-16
],
[
6.7093075904329385e-16,
4.172136740802734,
-1.018374916663021
],
[
0,
0,
9.05551195
]
] |
[
57,
57,
31,
31,
31,
31,
28,
28
] |
[
1,
1,
1
] | -0.624038
| 0
| 0
| 65
| 65
|
[
"Ga",
"La",
"Ni"
] |
mp-10129
|
mp-10129
|
TmNi4B
|
# generated using pymatgen
data_TmNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92996754
_cell_length_b 4.92996754
_cell_length_c 6.94001100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999387
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNi4B
_chemical_formula_sum 'Tm2 Ni8 B2'
_cell_volume 146.07602334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.00000000 0.50000000 0.29148000 1
Ni Ni3 1 0.50000000 0.50000000 0.29148000 1
Ni Ni4 1 0.50000000 0.50000000 0.70852000 1
Ni Ni5 1 0.50000000 0.00000000 0.70852000 1
Ni Ni6 1 0.00000000 0.50000000 0.70852000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.33333300 0.66666700 0.00000000 1
Ni Ni9 1 0.50000000 0.00000000 0.29148000 1
B B10 1 0.66666700 0.33333300 0.50000000 1
B B11 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_TmNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92996754
_cell_length_b 4.92996754
_cell_length_c 6.94001100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNi4B
_chemical_formula_sum 'Tm2 Ni8 B2'
_cell_volume 146.07601414
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.29148000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.29148000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.70852000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.70852000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.70852000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni9 1 0.50000000 0.00000000 0.29148000 1.0
B B10 1 0.66666667 0.33333333 0.50000000 1.0
B B11 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
3.4700055
],
[
0,
0,
0
],
[
-1.2324919991964312,
2.1347384988049933,
4.9171365937200004
],
[
8.881784197001252e-16,
4.269476997609987,
4.917136593720001
],
[
8.881784197001252e-16,
4.269476997609987,
2.0228744062800006
],
[
1.2324919991964323,
2.1347384988049933,
2.0228744062800006
],
[
-1.2324919991964312,
2.1347384988049933,
2.02287440628
],
[
6.317180853685591e-16,
2.8463179984066582,
6.940011000000001
],
[
2.4649839983928645,
1.423158999203329,
6.940011000000001
],
[
1.2324919991964323,
2.1347384988049933,
4.917136593720001
],
[
6.317180853685591e-16,
2.8463179984066582,
3.470005500000001
],
[
2.4649839983928645,
1.423158999203329,
3.470005500000001
]
] |
[
[
4.929967996785727,
0,
1.3965462724974613e-15
],
[
-2.4649839983928628,
4.269476997609987,
3.0187344838806754e-16
],
[
0,
0,
6.940011
]
] |
[
69,
69,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] |
[
1,
1,
1
] | -0.51271
| 0
| 0
| 191
| 191
|
[
"B",
"Ni",
"Tm"
] |
mp-755887
|
mp-755887
|
La2S2O
|
# generated using pymatgen
data_La2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37316200
_cell_length_b 7.23036800
_cell_length_c 8.70065853
_cell_angle_alpha 81.45404267
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2S2O
_chemical_formula_sum 'La8 S8 O4'
_cell_volume 458.68797620
_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 0.44421400 0.24797200 0.13679900 1
La La1 1 0.05578600 0.74797200 0.13679900 1
La La2 1 0.86295100 0.31262000 0.41965100 1
La La3 1 0.63704900 0.81262000 0.41965100 1
La La4 1 0.36295100 0.18738000 0.58034900 1
La La5 1 0.13704900 0.68738000 0.58034900 1
La La6 1 0.94421400 0.25202800 0.86320100 1
La La7 1 0.55578600 0.75202800 0.86320100 1
S S8 1 0.77425600 0.47251100 0.07923100 1
S S9 1 0.72574400 0.97251100 0.07923100 1
S S10 1 0.14463700 0.06293800 0.32340000 1
S S11 1 0.35536300 0.56293800 0.32340000 1
S S12 1 0.64463700 0.43706200 0.67660000 1
S S13 1 0.85536300 0.93706200 0.67660000 1
S S14 1 0.27425600 0.02748900 0.92076900 1
S S15 1 0.22574400 0.52748900 0.92076900 1
O O16 1 0.58484600 0.14954600 0.38263700 1
O O17 1 0.91515400 0.64954600 0.38263700 1
O O18 1 0.08484600 0.35045400 0.61736300 1
O O19 1 0.41515400 0.85045400 0.61736300 1
|
# generated using pymatgen
data_La2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23036800
_cell_length_b 7.37316200
_cell_length_c 8.70065853
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.54595733
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2S2O
_chemical_formula_sum 'La8 S8 O4'
_cell_volume 458.68797616
_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 0.24797200 0.44421400 0.86320100 1.0
La La1 1 0.74797200 0.05578600 0.86320100 1.0
La La2 1 0.31262000 0.86295100 0.58034900 1.0
La La3 1 0.81262000 0.63704900 0.58034900 1.0
La La4 1 0.18738000 0.36295100 0.41965100 1.0
La La5 1 0.68738000 0.13704900 0.41965100 1.0
La La6 1 0.25202800 0.94421400 0.13679900 1.0
La La7 1 0.75202800 0.55578600 0.13679900 1.0
S S8 1 0.47251100 0.77425600 0.92076900 1.0
S S9 1 0.97251100 0.72574400 0.92076900 1.0
S S10 1 0.06293800 0.14463700 0.67660000 1.0
S S11 1 0.56293800 0.35536300 0.67660000 1.0
S S12 1 0.43706200 0.64463700 0.32340000 1.0
S S13 1 0.93706200 0.85536300 0.32340000 1.0
S S14 1 0.02748900 0.27425600 0.07923100 1.0
S S15 1 0.52748900 0.22574400 0.07923100 1.0
O O16 1 0.14954600 0.58484600 0.61736300 1.0
O O17 1 0.64954600 0.91515400 0.61736300 1.0
O O18 1 0.35045400 0.08484600 0.38263700 1.0
O O19 1 0.85045400 0.41515400 0.38263700 1.0
|
[
[
1.7730219005107914,
3.2752617846679994,
7.2439831532607375
],
[
5.348066463023477,
0.41131921533199994,
6.706757195302191
],
[
2.2352608622654317,
6.362677521062,
4.713523319272969
],
[
5.810305424778117,
4.697065478938,
4.176297361314423
],
[
1.3397837002472541,
2.6760965210619996,
3.4499092527684856
],
[
4.914828262759941,
1.010484478938,
2.9126832948099395
],
[
1.802022662001894,
6.961842784667999,
0.9194494187807176
],
[
5.377067224514581,
4.097900215332,
0.38222346082217024
],
[
3.3784957625548637,
5.708714917471999,
7.50360630476767
],
[
6.953540325067549,
5.351028082527999,
6.966380346809123
],
[
0.4500123093508468,
1.066432032194,
5.81924170671401
],
[
4.025056871863534,
2.6201489678059993,
5.282015748755464
],
[
3.125032253161839,
4.753013032193999,
2.344190865327444
],
[
6.700076815674525,
6.306729967806,
1.8069649073688985
],
[
0.19654879995782232,
2.0221339174719994,
0.6598262672737857
],
[
3.7715933624705085,
1.664447082528,
0.12260030931523853
],
[
1.0692672282910443,
4.312164303051999,
5.210784665838653
],
[
4.644311790803729,
6.747578696947999,
4.673558707880106
],
[
2.505777334221642,
0.625583303052,
2.9526479062028015
],
[
6.080821896734329,
3.060997696948,
2.4154219482442554
]
] |
[
[
7.150089125025373,
0,
-1.0744519159170922
],
[
-4.514759621447448e-16,
7.373162,
4.514759621447448e-16
],
[
0,
0,
8.70065853
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.028906
| 2.4295
| 0.002851
| 14
| 14
|
[
"La",
"O",
"S"
] |
mp-19105
|
mp-19105
|
Na3MoNO3
|
# generated using pymatgen
data_Na3MoNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70763600
_cell_length_b 6.29386000
_cell_length_c 7.35565000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3MoNO3
_chemical_formula_sum 'Na6 Mo2 N2 O6'
_cell_volume 264.23747037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51221300 0.83533500 0.00000000 1
Na Na1 1 0.51016900 0.32831700 0.74457800 1
Na Na2 1 0.51016900 0.32831700 0.25542200 1
Na Na3 1 0.01016900 0.67168300 0.24457800 1
Na Na4 1 0.01221300 0.16466500 0.50000000 1
Na Na5 1 0.01016900 0.67168300 0.75542200 1
Mo Mo6 1 0.50259900 0.82714500 0.50000000 1
Mo Mo7 1 0.00259900 0.17285500 0.00000000 1
N N8 1 0.69570500 0.17627500 0.00000000 1
N N9 1 0.19570500 0.82372500 0.50000000 1
O O10 1 0.60348000 0.68646400 0.29075500 1
O O11 1 0.10348000 0.31353600 0.20924500 1
O O12 1 0.10348000 0.31353600 0.79075500 1
O O13 1 0.60348000 0.68646400 0.70924500 1
O O14 1 0.10128500 0.89046600 0.00000000 1
O O15 1 0.60128500 0.10953400 0.50000000 1
|
# generated using pymatgen
data_Na3MoNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70763600
_cell_length_b 6.29386000
_cell_length_c 7.35565000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3MoNO3
_chemical_formula_sum 'Na6 Mo2 N2 O6'
_cell_volume 264.23747037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51221300 0.83533500 0.00000000 1.0
Na Na1 1 0.51016900 0.32831700 0.25542200 1.0
Na Na2 1 0.51016900 0.32831700 0.74457800 1.0
Na Na3 1 0.01016900 0.67168300 0.75542200 1.0
Na Na4 1 0.01221300 0.16466500 0.50000000 1.0
Na Na5 1 0.01016900 0.67168300 0.24457800 1.0
Mo Mo6 1 0.50259900 0.82714500 0.50000000 1.0
Mo Mo7 1 0.00259900 0.17285500 0.00000000 1.0
N N8 1 0.69570500 0.17627500 0.00000000 1.0
N N9 1 0.19570500 0.82372500 0.50000000 1.0
O O10 1 0.60348000 0.68646400 0.70924500 1.0
O O11 1 0.10348000 0.31353600 0.79075500 1.0
O O12 1 0.10348000 0.31353600 0.20924500 1.0
O O13 1 0.60348000 0.68646400 0.29075500 1.0
O O14 1 0.10128500 0.89046600 0.00000000 1.0
O O15 1 0.60128500 0.10953400 0.50000000 1.0
|
[
[
2.923525358468,
5.2574815431,
5.009421957903828e-16
],
[
2.911858950484,
2.06638123362,
5.4768551657
],
[
2.911858950484,
2.06638123362,
1.8787948343
],
[
0.05804095048399974,
4.22747876638,
1.7990301657
],
[
0.06970735846799993,
1.0363784568999999,
3.677825
],
[
0.05804095048399974,
4.22747876638,
5.5566198343
],
[
2.8686521459639995,
5.205934829699999,
3.6778250000000003
],
[
0.014834145963999935,
1.0879251703,
6.752453334463157e-17
],
[
3.97083090338,
1.1094501714999998,
3.110774978560333e-16
],
[
1.1170129033799998,
5.1844098285,
3.6778250000000003
],
[
3.4444441732799995,
4.320508311039999,
2.1386920157500002
],
[
0.5906261732799999,
1.9733516889599998,
1.5391329842500001
],
[
0.5906261732799999,
1.9733516889599998,
5.81651701575
],
[
3.4444441732799995,
4.320508311039999,
5.2169579842500005
],
[
0.5780979122599996,
5.604468338759999,
3.785729984914047e-16
],
[
3.4319159122599996,
0.68939166124,
3.6778250000000003
]
] |
[
[
5.707636,
0,
3.494919079049101e-16
],
[
-3.85387775164078e-16,
6.29386,
3.85387775164078e-16
],
[
0,
0,
7.35565
]
] |
[
11,
11,
11,
11,
11,
11,
42,
42,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.618161
| 3.5728
| 0.03224
| 31
| 31
|
[
"Mo",
"N",
"Na",
"O"
] |
mp-1185750
|
mp-1185750
|
Mg2AgHg
|
# generated using pymatgen
data_Mg2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81793145
_cell_length_b 4.81793145
_cell_length_c 4.81793145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgHg
_chemical_formula_sum 'Mg2 Ag1 Hg1'
_cell_volume 79.08003482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81358400
_cell_length_b 6.81358400
_cell_length_c 6.81358400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2AgHg
_chemical_formula_sum 'Mg8 Ag4 Hg4'
_cell_volume 316.32013918
_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 0.75000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
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
|
[
[
4.172451029391994,
2.9503684170518705,
7.226897174999999
],
[
1.3908170097973311,
0.9834561390172897,
2.4089657249999994
],
[
2.7816340195946627,
1.9669122780345807,
4.81793145
],
[
0,
0,
0
]
] |
[
[
4.172451029391994,
0,
2.408965725
],
[
1.3908170097973307,
3.9338245560691605,
2.408965725
],
[
0,
0,
4.817931449999999
]
] |
[
12,
12,
47,
80
] |
[
1,
1,
1
] | -0.234271
| 0
| 0
| 225
| 225
|
[
"Ag",
"Hg",
"Mg"
] |
mp-1087546
|
mp-1087546
|
O2
|
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05038508
_cell_length_b 6.05038508
_cell_length_c 4.50086592
_cell_angle_alpha 71.60149973
_cell_angle_beta 71.60149973
_cell_angle_gamma 97.98026776
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O8
_cell_volume 143.05340659
_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
O O0 1 0.71120600 0.00691500 0.60604000 1
O O1 1 0.99308500 0.28879400 0.89396000 1
O O2 1 0.28879400 0.99308500 0.39396000 1
O O3 1 0.00691500 0.71120600 0.10604000 1
O O4 1 0.59869200 0.82202700 0.86086700 1
O O5 1 0.17797300 0.40130800 0.63913300 1
O O6 1 0.40130800 0.17797300 0.13913300 1
O O7 1 0.82202700 0.59869200 0.36086700 1
|
# generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94039200
_cell_length_b 9.13120000
_cell_length_c 4.50086592
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.75046524
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_chemical_formula_sum O16
_cell_volume 286.10681281
_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
O O0 1 0.64093950 0.64785450 0.60604000 1.0
O O1 1 0.35906050 0.64785450 0.89396000 1.0
O O2 1 0.35906050 0.35214550 0.39396000 1.0
O O3 1 0.64093950 0.35214550 0.10604000 1.0
O O4 1 0.28964050 0.11166750 0.86086700 1.0
O O5 1 0.71035950 0.11166750 0.63913300 1.0
O O6 1 0.71035950 0.88833250 0.13913300 1.0
O O7 1 0.28964050 0.88833250 0.36086700 1.0
O O8 1 0.14093950 0.14785450 0.60604000 1.0
O O9 1 0.85906050 0.14785450 0.89396000 1.0
O O10 1 0.85906050 0.85214550 0.39396000 1.0
O O11 1 0.14093950 0.85214550 0.10604000 1.0
O O12 1 0.78964050 0.61166750 0.86086700 1.0
O O13 1 0.21035950 0.61166750 0.63913300 1.0
O O14 1 0.21035950 0.38833250 0.13913300 1.0
O O15 1 0.78964050 0.38833250 0.36086700 1.0
|
[
[
1.6666760807353225,
0.03828230220732828,
3.7376090932725483
],
[
-0.20901745899164786,
1.5987995927206309,
5.615324816358154
],
[
0.31220328175449363,
5.4978423843188144,
0.05220640774250675
],
[
2.187896821481463,
3.9373250938055118,
-1.8255093153430981
],
[
-1.2898120363375725,
4.550843967691025,
2.734174978890732
],
[
0.6214246604645686,
2.221691125700433,
0.22707029216698535
],
[
3.268691398827388,
0.9852807188351171,
1.0556405221243237
],
[
1.357454702025246,
3.3144335608257096,
3.56274520884807
]
] |
[
[
4.270800888640093,
0,
-1.420582204382567
],
[
-2.2919215261502783,
5.536124686526143,
-0.8399873746023776
],
[
0,
0,
6.05038508
]
] |
[
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | 0.017993
| 0
| 0.017993
| 15
| 15
|
[
"O"
] |
mp-692
|
mp-692
|
Tb2C
|
# generated using pymatgen
data_Tb2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55757283
_cell_length_b 6.55757283
_cell_length_c 6.55757244
_cell_angle_alpha 31.95639363
_cell_angle_beta 31.95639363
_cell_angle_gamma 31.95639052
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2C
_chemical_formula_sum 'Tb2 C1'
_cell_volume 70.18019087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73949300 0.73949300 0.73949300 1
Tb Tb1 1 0.26050700 0.26050700 0.26050700 1
C C2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tb2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61022612
_cell_length_b 3.61022612
_cell_length_c 18.65247004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2C
_chemical_formula_sum 'Tb6 C3'
_cell_volume 210.54056794
_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 0.73949300 1.0
Tb Tb1 1 0.33333333 0.66666667 0.92717367 1.0
Tb Tb2 1 0.66666667 0.33333333 0.07282633 1.0
Tb Tb3 1 0.00000000 0.00000000 0.26050700 1.0
Tb Tb4 1 0.33333333 0.66666667 0.40615967 1.0
Tb Tb5 1 0.66666667 0.33333333 0.59384033 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.66666667 0.33333333 0.33333333 1.0
C C8 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.7446803974130987,
2.2802480479412575,
6.594685283618295
],
[
1.319167938423885,
0.8032808670603145,
1.9504715050328147
],
[
0,
0,
0
]
] |
[
[
3.470750722256756,
0,
0.9937921743255541
],
[
1.5930976135802282,
3.083528915001572,
0.993792174325554
],
[
0,
0,
6.55757244
]
] |
[
65,
65,
6
] |
[
1,
1,
1
] | -0.252116
| 0
| 0
| 166
| 166
|
[
"Tb",
"C"
] |
mp-561149
|
mp-561149
|
Ce2O3
|
# generated using pymatgen
data_Ce2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45217632
_cell_length_b 7.45217632
_cell_length_c 8.98373040
_cell_angle_alpha 80.08850419
_cell_angle_beta 80.08850419
_cell_angle_gamma 28.78568214
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2O3
_chemical_formula_sum 'Ce6 O9'
_cell_volume 236.41916208
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.63337200 0.63337200 0.51037000 1
Ce Ce1 1 0.68877500 0.68877500 0.86102500 1
Ce Ce2 1 0.36662800 0.36662800 0.48963000 1
Ce Ce3 1 0.96708900 0.96708900 0.81413200 1
Ce Ce4 1 0.03291100 0.03291100 0.18586800 1
Ce Ce5 1 0.31122500 0.31122500 0.13897500 1
O O6 1 0.20195800 0.20195800 0.37331500 1
O O7 1 0.87208200 0.87208200 0.28556700 1
O O8 1 0.47271200 0.47271200 0.65859500 1
O O9 1 0.79804200 0.79804200 0.62668500 1
O O10 1 0.82342600 0.82342600 0.97154400 1
O O11 1 0.17657400 0.17657400 0.02845600 1
O O12 1 0.52728800 0.52728800 0.34140500 1
O O13 1 0.50000000 0.50000000 0.00000000 1
O O14 1 0.12791800 0.12791800 0.71443300 1
|
# generated using pymatgen
data_Ce2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.43656801
_cell_length_b 3.70475800
_cell_length_c 8.98373040
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.23606037
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2O3
_chemical_formula_sum 'Ce12 O18'
_cell_volume 472.83832419
_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
Ce Ce0 1 0.63337200 0.00000000 0.48963000 1.0
Ce Ce1 1 0.68877500 0.00000000 0.13897500 1.0
Ce Ce2 1 0.86662800 0.50000000 0.51037000 1.0
Ce Ce3 1 0.96708900 0.00000000 0.18586800 1.0
Ce Ce4 1 0.53291100 0.50000000 0.81413200 1.0
Ce Ce5 1 0.81122500 0.50000000 0.86102500 1.0
Ce Ce6 1 0.13337200 0.50000000 0.48963000 1.0
Ce Ce7 1 0.18877500 0.50000000 0.13897500 1.0
Ce Ce8 1 0.36662800 0.00000000 0.51037000 1.0
Ce Ce9 1 0.46708900 0.50000000 0.18586800 1.0
Ce Ce10 1 0.03291100 0.00000000 0.81413200 1.0
Ce Ce11 1 0.31122500 0.00000000 0.86102500 1.0
O O12 1 0.70195800 0.50000000 0.62668500 1.0
O O13 1 0.87208200 0.00000000 0.71443300 1.0
O O14 1 0.97271200 0.50000000 0.34140500 1.0
O O15 1 0.79804200 0.00000000 0.37331500 1.0
O O16 1 0.82342600 0.00000000 0.02845600 1.0
O O17 1 0.67657400 0.50000000 0.97154400 1.0
O O18 1 0.52728800 0.00000000 0.65859500 1.0
O O19 1 0.00000000 0.50000000 0.00000000 1.0
O O20 1 0.62791800 0.50000000 0.28556700 1.0
O O21 1 0.20195800 0.00000000 0.62668500 1.0
O O22 1 0.37208200 0.50000000 0.71443300 1.0
O O23 1 0.47271200 0.00000000 0.34140500 1.0
O O24 1 0.29804200 0.50000000 0.37331500 1.0
O O25 1 0.32342600 0.50000000 0.02845600 1.0
O O26 1 0.17657400 0.00000000 0.97154400 1.0
O O27 1 0.02728800 0.50000000 0.65859500 1.0
O O28 1 0.50000000 0.00000000 0.00000000 1.0
O O29 1 0.12791800 0.00000000 0.28556700 1.0
|
[
[
1.2356852937509545e-15,
5.208608846015607,
3.644465167615561
],
[
1.2149014107834886e-15,
4.421509781307504,
6.936788099480453
],
[
1.8523790004099037,
1.894788665925116,
4.056546350258088
],
[
-2.91897358024399e-16,
0.4675598310309612,
7.22951127575348
],
[
1.852379000409905,
6.635837680909763,
0.4715002421201699
],
[
1.8523790004099039,
2.6818877306332207,
0.764223418393196
],
[
1.8523790004099043,
4.2342216025076755,
2.589153112142596
],
[
6.25908806366455e-17,
1.817304805864867,
2.2372912712091226
],
[
1.8523790004099034,
0.38767502261167675,
5.846634257077073
],
[
3.453647807430812e-16,
2.8691759094330482,
5.111858405731054
],
[
1.7918485140315503e-16,
2.508550624546842,
8.275099759952443
],
[
1.8523790004099048,
4.594846887393882,
-0.5740882420787946
],
[
1.3008374628893911e-15,
6.715722489329049,
1.8543772607965767
],
[
1.852379000409903,
0,
1.7045407149312333e-16
],
[
1.8523790004099046,
5.286092706075858,
5.4637202466645265
]
] |
[
[
3.704758000819807,
0,
2.268510013659762e-16
],
[
-1.8523790004099017,
7.1033975119407256,
-1.2827188821263515
],
[
0,
0,
8.9837304
]
] |
[
58,
58,
58,
58,
58,
58,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.72806
| 0
| 0.041735
| 12
| 12
|
[
"Ce",
"O"
] |
mp-1018724
|
mp-1018724
|
HoCuSn
|
# generated using pymatgen
data_HoCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52306955
_cell_length_b 4.52306955
_cell_length_c 7.30075700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999337
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuSn
_chemical_formula_sum 'Ho2 Cu2 Sn2'
_cell_volume 129.34959858
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Sn Sn4 1 0.33333300 0.66666700 0.75000000 1
Sn Sn5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_HoCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52306955
_cell_length_b 4.52306955
_cell_length_c 7.30075700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuSn
_chemical_formula_sum 'Ho2 Cu2 Sn2'
_cell_volume 129.34959012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Sn Sn4 1 0.33333333 0.66666667 0.75000000 1.0
Sn Sn5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
3.6503785
],
[
0,
0,
0
],
[
2.261535001633858,
1.3056976675122407,
5.475567750000001
],
[
7.948060726878291e-16,
2.611395335024482,
1.8251892499999998
],
[
2.261535001633858,
1.3056976675122407,
1.8251892500000002
],
[
7.948060726878291e-16,
2.611395335024482,
5.475567750000001
]
] |
[
[
4.523070003267715,
0,
1.2812814520149006e-15
],
[
-2.261535001633857,
3.9170930025367223,
2.7695813233641797e-16
],
[
0,
0,
7.300757
]
] |
[
67,
67,
29,
29,
50,
50
] |
[
1,
1,
1
] | -0.549915
| 0
| 0.046355
| 194
| 194
|
[
"Ho",
"Cu",
"Sn"
] |
mp-989401
|
mp-989401
|
CaMoN3
|
# generated using pymatgen
data_CaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53527100
_cell_length_b 4.29575700
_cell_length_c 8.84143300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoN3
_chemical_formula_sum 'Ca2 Mo2 N6'
_cell_volume 134.27188237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.81560700 1
Ca Ca1 1 0.50000000 0.00000000 0.19103800 1
Mo Mo2 1 0.00000000 0.00000000 0.61205100 1
Mo Mo3 1 0.00000000 0.50000000 0.40453400 1
N N4 1 0.00000000 0.00000000 0.39092300 1
N N5 1 0.50000000 0.50000000 0.31468100 1
N N6 1 0.00000000 0.64312700 0.02431800 1
N N7 1 0.00000000 0.50000000 0.62417400 1
N N8 1 0.50000000 0.00000000 0.70308700 1
N N9 1 0.00000000 0.35687300 0.02431800 1
|
# generated using pymatgen
data_CaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53527100
_cell_length_b 4.29575700
_cell_length_c 8.84143300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoN3
_chemical_formula_sum 'Ca2 Mo2 N6'
_cell_volume 134.27188237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.81560700 1.0
Ca Ca1 1 0.50000000 0.00000000 0.19103800 1.0
Mo Mo2 1 0.00000000 0.00000000 0.61205100 1.0
Mo Mo3 1 0.00000000 0.50000000 0.40453400 1.0
N N4 1 0.00000000 0.00000000 0.39092300 1.0
N N5 1 0.50000000 0.50000000 0.31468100 1.0
N N6 1 0.00000000 0.64312700 0.02431800 1.0
N N7 1 0.00000000 0.50000000 0.62417400 1.0
N N8 1 0.50000000 0.00000000 0.70308700 1.0
N N9 1 0.00000000 0.35687300 0.02431800 1.0
|
[
[
1.7676354999999997,
2.1478785,
7.2111346448310005
],
[
1.7676355,
0,
1.6890496774540003
],
[
0,
0,
5.4114079090830005
],
[
-1.3151962649912093e-16,
2.1478785,
3.576660257222
],
[
0,
0,
3.4563195126590003
],
[
1.7676354999999997,
2.1478785,
2.782230977873
],
[
-1.691676456630003e-16,
2.762717312139,
0.21500596769400018
],
[
-1.3151962649912093e-16,
2.1478785,
5.518592601342
],
[
1.7676355,
0,
6.216296603671
],
[
-9.387160733524156e-17,
1.533039687861,
0.2150059676940001
]
] |
[
[
3.535271,
0,
2.164729157134231e-16
],
[
-2.6303925299824185e-16,
4.295757,
2.6303925299824185e-16
],
[
0,
0,
8.841433
]
] |
[
20,
20,
42,
42,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.746454
| 0
| 0.046883
| 25
| 25
|
[
"Ca",
"Mo",
"N"
] |
mp-573
|
mp-573
|
Ni3Se4
|
# generated using pymatgen
data_Ni3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24691109
_cell_length_b 6.24691109
_cell_length_c 6.19680170
_cell_angle_alpha 61.02872400
_cell_angle_beta 61.02872400
_cell_angle_gamma 34.20305598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Se4
_chemical_formula_sum 'Ni3 Se4'
_cell_volume 117.18684738
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25986500 0.25986500 0.72082400 1
Ni Ni2 1 0.74013500 0.74013500 0.27917600 1
Se Se3 1 0.11836900 0.11836900 0.54213900 1
Se Se4 1 0.88163100 0.88163100 0.45786100 1
Se Se5 1 0.63551200 0.63551200 0.02279100 1
Se Se6 1 0.36448800 0.36448800 0.97720900 1
|
# generated using pymatgen
data_Ni3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.94140999
_cell_length_b 3.67400600
_cell_length_c 6.19680170
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.44946442
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Se4
_chemical_formula_sum 'Ni6 Se8'
_cell_volume 234.37369439
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.25986500 0.00000000 0.27917600 1.0
Ni Ni2 1 0.24013500 0.50000000 0.72082400 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.75986500 0.50000000 0.27917600 1.0
Ni Ni5 1 0.74013500 0.00000000 0.72082400 1.0
Se Se6 1 0.11836900 0.00000000 0.45786100 1.0
Se Se7 1 0.38163100 0.50000000 0.54213900 1.0
Se Se8 1 0.13551200 0.50000000 0.97720900 1.0
Se Se9 1 0.36448800 0.00000000 0.02279100 1.0
Se Se10 1 0.61836900 0.50000000 0.45786100 1.0
Se Se11 1 0.88163100 0.00000000 0.54213900 1.0
Se Se12 1 0.63551200 0.00000000 0.97720900 1.0
Se Se13 1 0.86448800 0.50000000 0.02279100 1.0
|
[
[
0,
0,
0
],
[
1.9333583155851877,
3.8507261435676834,
0.03697204018245375
],
[
0.6547166813526839,
1.4913908552665445,
2.1279879036576297
],
[
2.595243073561372,
2.89616996763099,
2.1882579302542804
],
[
-0.007168076623501393,
2.4459470312032385,
-0.02329798641419687
],
[
1.2588744908602034,
0.12175218852043104,
4.091647219433859
],
[
1.329200506077668,
5.2203648103137965,
-1.9266872755937732
]
] |
[
[
3.511560457378883,
0,
-1.0803995666858393
],
[
-0.923485460441012,
5.342116998834228,
-3.0015515794740764
],
[
0,
0,
6.24691109
]
] |
[
28,
28,
28,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.545331
| 0
| 0.031666
| 12
| 12
|
[
"Ni",
"Se"
] |
mp-1105621
|
mp-1105621
|
Pr2Co17
|
# generated using pymatgen
data_Pr2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34281642
_cell_length_b 6.34281642
_cell_length_c 6.34281697
_cell_angle_alpha 82.98599402
_cell_angle_beta 82.98599402
_cell_angle_gamma 82.98600227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Co17
_chemical_formula_sum 'Pr2 Co17'
_cell_volume 249.88194274
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65702900 0.65702900 0.65702900 1
Pr Pr1 1 0.34297100 0.34297100 0.34297100 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.50000000 0.00000000 0.00000000 1
Co Co4 1 0.00000000 0.50000000 0.00000000 1
Co Co5 1 0.71523200 0.28476800 0.00000000 1
Co Co6 1 0.00000000 0.71523200 0.28476800 1
Co Co7 1 0.28476800 0.00000000 0.71523200 1
Co Co8 1 0.00000000 0.28476800 0.71523200 1
Co Co9 1 0.71523200 0.00000000 0.28476800 1
Co Co10 1 0.28476800 0.71523200 0.00000000 1
Co Co11 1 0.34158600 0.34158600 0.84860100 1
Co Co12 1 0.84860100 0.34158600 0.34158600 1
Co Co13 1 0.34158600 0.84860100 0.34158600 1
Co Co14 1 0.65841400 0.65841400 0.15139900 1
Co Co15 1 0.15139900 0.65841400 0.65841400 1
Co Co16 1 0.65841400 0.15139900 0.65841400 1
Co Co17 1 0.90470600 0.90470600 0.90470600 1
Co Co18 1 0.09529400 0.09529400 0.09529400 1
|
# generated using pymatgen
data_Pr2Co17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40459385
_cell_length_b 8.40459385
_cell_length_c 12.25439969
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Co17
_chemical_formula_sum 'Pr6 Co51'
_cell_volume 749.64583881
_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 0.33333333 0.66666667 0.32369567 1.0
Pr Pr1 1 0.33333333 0.66666667 0.00963767 1.0
Pr Pr2 1 0.00000000 0.00000000 0.65702900 1.0
Pr Pr3 1 0.00000000 0.00000000 0.34297100 1.0
Pr Pr4 1 0.66666667 0.33333333 0.99036233 1.0
Pr Pr5 1 0.66666667 0.33333333 0.67630433 1.0
Co Co6 1 0.16666667 0.33333333 0.83333333 1.0
Co Co7 1 0.33333333 0.16666667 0.16666667 1.0
Co Co8 1 0.83333333 0.16666667 0.16666667 1.0
Co Co9 1 0.38189867 0.33333333 0.33333333 1.0
Co Co10 1 0.00000000 0.71523200 0.00000000 1.0
Co Co11 1 0.28476800 0.28476800 0.00000000 1.0
Co Co12 1 0.00000000 0.28476800 0.00000000 1.0
Co Co13 1 0.71523200 0.71523200 0.00000000 1.0
Co Co14 1 0.95143467 0.33333333 0.33333333 1.0
Co Co15 1 0.16432833 0.32865667 0.17725767 1.0
Co Co16 1 0.67134333 0.83567167 0.17725767 1.0
Co Co17 1 0.16432833 0.83567167 0.17725767 1.0
Co Co18 1 0.50233833 0.00467667 0.15607567 1.0
Co Co19 1 0.99532333 0.49766167 0.15607567 1.0
Co Co20 1 0.50233833 0.49766167 0.15607567 1.0
Co Co21 1 0.33333333 0.66666667 0.57137267 1.0
Co Co22 1 0.33333333 0.66666667 0.76196067 1.0
Co Co23 1 0.83333333 0.66666667 0.16666667 1.0
Co Co24 1 0.00000000 0.50000000 0.50000000 1.0
Co Co25 1 0.50000000 0.50000000 0.50000000 1.0
Co Co26 1 0.04856533 0.66666667 0.66666667 1.0
Co Co27 1 0.66666667 0.04856533 0.33333333 1.0
Co Co28 1 0.95143467 0.61810133 0.33333333 1.0
Co Co29 1 0.66666667 0.61810133 0.33333333 1.0
Co Co30 1 0.38189867 0.04856533 0.33333333 1.0
Co Co31 1 0.61810133 0.66666667 0.66666667 1.0
Co Co32 1 0.83099500 0.66199000 0.51059100 1.0
Co Co33 1 0.33801000 0.16900500 0.51059100 1.0
Co Co34 1 0.83099500 0.16900500 0.51059100 1.0
Co Co35 1 0.16900500 0.33801000 0.48940900 1.0
Co Co36 1 0.66199000 0.83099500 0.48940900 1.0
Co Co37 1 0.16900500 0.83099500 0.48940900 1.0
Co Co38 1 0.00000000 0.00000000 0.90470600 1.0
Co Co39 1 0.00000000 0.00000000 0.09529400 1.0
Co Co40 1 0.50000000 0.00000000 0.50000000 1.0
Co Co41 1 0.66666667 0.83333333 0.83333333 1.0
Co Co42 1 0.16666667 0.83333333 0.83333333 1.0
Co Co43 1 0.71523200 0.00000000 0.00000000 1.0
Co Co44 1 0.33333333 0.38189867 0.66666667 1.0
Co Co45 1 0.61810133 0.95143467 0.66666667 1.0
Co Co46 1 0.33333333 0.95143467 0.66666667 1.0
Co Co47 1 0.04856533 0.38189867 0.66666667 1.0
Co Co48 1 0.28476800 0.00000000 0.00000000 1.0
Co Co49 1 0.49766167 0.99532333 0.84392433 1.0
Co Co50 1 0.00467667 0.50233833 0.84392433 1.0
Co Co51 1 0.49766167 0.50233833 0.84392433 1.0
Co Co52 1 0.83567167 0.67134333 0.82274233 1.0
Co Co53 1 0.32865667 0.16432833 0.82274233 1.0
Co Co54 1 0.83567167 0.16432833 0.82274233 1.0
Co Co55 1 0.66666667 0.33333333 0.23803933 1.0
Co Co56 1 0.66666667 0.33333333 0.42862733 1.0
|
[
[
2.394084658526486,
2.1462993370462113,
2.7066875404830366
],
[
4.586344178099603,
4.111662231267761,
5.185197022593831
],
[
0,
0,
3.171408485
],
[
0.34253997772037953,
3.1289807841569868,
6.730083868269217
],
[
3.1476744405926653,
2.0827146025508386e-17,
6.730083868269217
],
[
4.697723819738901,
1.7820671998856343,
7.117350766538435
],
[
2.477793865638144,
6.2579615683139735,
5.53168190379813
],
[
0.48999110668980494,
4.47589436842834,
2.3602026592787375
],
[
4.5026349709879465,
9.869559999961022e-18,
2.3602026592787375
],
[
0.19508884875095409,
1.7820671998856337,
4.757148107259696
],
[
2.28270501688719,
4.4758943684283405,
7.117350766538435
],
[
4.596012072038331,
4.120329508039877,
1.9802239366691434
],
[
4.248666258430535,
0.9474491234811669,
4.803427029861759
],
[
1.4041757590441504,
4.120329508039877,
4.803427029861759
],
[
2.3844167645877583,
2.137632060274097,
5.911660626407725
],
[
2.731762578195555,
5.310512444832806,
3.0884575332151085
],
[
5.576253077581939,
2.137632060274097,
3.0884575332151085
],
[
0.6651929855574464,
0.596346189690911,
0.752049247553847
],
[
6.3152358510686435,
5.661615378623062,
7.139835315523021
]
] |
[
[
6.295348881185331,
0,
0.7745337965384339
],
[
0.6850799554407591,
6.2579615683139735,
0.7745337965384339
],
[
0,
0,
6.34281697
]
] |
[
59,
59,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.038058
| 0
| 0
| 166
| 166
|
[
"Co",
"Pr"
] |
mp-1101790
|
mp-1101790
|
CrNiP
|
# generated using pymatgen
data_CrNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52655000
_cell_length_b 5.83280400
_cell_length_c 6.82620200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiP
_chemical_formula_sum 'Cr4 Ni4 P4'
_cell_volume 140.41275626
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.75000000 0.46722100 0.17147000 1
Cr Cr1 1 0.75000000 0.96722100 0.32853000 1
Cr Cr2 1 0.25000000 0.53277900 0.82853000 1
Cr Cr3 1 0.25000000 0.03277900 0.67147000 1
Ni Ni4 1 0.75000000 0.35931900 0.56110400 1
Ni Ni5 1 0.75000000 0.85931900 0.93889600 1
Ni Ni6 1 0.25000000 0.64068100 0.43889600 1
Ni Ni7 1 0.25000000 0.14068100 0.06110400 1
P P8 1 0.75000000 0.24523800 0.87310700 1
P P9 1 0.75000000 0.74523800 0.62689300 1
P P10 1 0.25000000 0.75476200 0.12689300 1
P P11 1 0.25000000 0.25476200 0.37310700 1
|
# generated using pymatgen
data_CrNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52655000
_cell_length_b 5.83280400
_cell_length_c 6.82620200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiP
_chemical_formula_sum 'Cr4 Ni4 P4'
_cell_volume 140.41275626
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.75000000 0.46722100 0.82853000 1.0
Cr Cr1 1 0.75000000 0.96722100 0.67147000 1.0
Cr Cr2 1 0.25000000 0.53277900 0.17147000 1.0
Cr Cr3 1 0.25000000 0.03277900 0.32853000 1.0
Ni Ni4 1 0.75000000 0.35931900 0.43889600 1.0
Ni Ni5 1 0.75000000 0.85931900 0.06110400 1.0
Ni Ni6 1 0.25000000 0.64068100 0.56110400 1.0
Ni Ni7 1 0.25000000 0.14068100 0.93889600 1.0
P P8 1 0.75000000 0.24523800 0.12689300 1.0
P P9 1 0.75000000 0.74523800 0.37310700 1.0
P P10 1 0.25000000 0.75476200 0.87310700 1.0
P P11 1 0.25000000 0.25476200 0.62689300 1.0
|
[
[
2.6449124999999998,
2.725208517684,
1.1704888569400005
],
[
2.6449124999999993,
5.641610517684001,
2.2426121430600006
],
[
0.8816374999999997,
3.1075954823160004,
5.655713143060001
],
[
0.8816375,
0.19119348231600003,
4.583589856940001
],
[
2.6449124999999998,
2.095837300476,
3.8302092470080007
],
[
2.6449124999999993,
5.012239300476001,
6.409093752992001
],
[
0.8816374999999997,
3.736966699524,
2.9959927529920005
],
[
0.8816375,
0.820564699524,
0.4171082470080001
],
[
2.6449124999999998,
1.4304251873520002,
5.960004749614001
],
[
2.6449124999999993,
4.346827187352,
4.279298250386001
],
[
0.8816374999999997,
4.402378812648,
0.8661972503860004
],
[
0.8816374999999999,
1.485976812648,
2.5469037496140006
]
] |
[
[
3.52655,
0,
2.159389084766549e-16
],
[
-3.5715623743269395e-16,
5.832804,
3.5715623743269395e-16
],
[
0,
0,
6.826202
]
] |
[
24,
24,
24,
24,
28,
28,
28,
28,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.515313
| 0
| 0
| 62
| 62
|
[
"Cr",
"Ni",
"P"
] |
mp-1106328
|
mp-1106328
|
Tb(Ni2B)6
|
# generated using pymatgen
data_Tb(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98927516
_cell_length_b 5.98927516
_cell_length_c 5.98927533
_cell_angle_alpha 104.37409008
_cell_angle_beta 104.37409008
_cell_angle_gamma 104.37410071
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(Ni2B)6
_chemical_formula_sum 'Tb1 Ni12 B6'
_cell_volume 190.29314181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.86907900 0.13092100 0.50000000 1
Ni Ni2 1 0.13092100 0.50000000 0.86907900 1
Ni Ni3 1 0.50000000 0.86907900 0.13092100 1
Ni Ni4 1 0.86907900 0.50000000 0.13092100 1
Ni Ni5 1 0.50000000 0.13092100 0.86907900 1
Ni Ni6 1 0.13092100 0.86907900 0.50000000 1
Ni Ni7 1 0.81169900 0.54687900 0.54687900 1
Ni Ni8 1 0.54687900 0.54687900 0.81169900 1
Ni Ni9 1 0.54687900 0.81169900 0.54687900 1
Ni Ni10 1 0.18830100 0.45312100 0.45312100 1
Ni Ni11 1 0.45312100 0.45312100 0.18830100 1
Ni Ni12 1 0.45312100 0.18830100 0.45312100 1
B B13 1 0.33234400 0.76568100 0.76568100 1
B B14 1 0.76568100 0.76568100 0.33234400 1
B B15 1 0.76568100 0.33234400 0.76568100 1
B B16 1 0.66765600 0.23431900 0.23431900 1
B B17 1 0.23431900 0.23431900 0.66765600 1
B B18 1 0.23431900 0.66765600 0.23431900 1
|
# generated using pymatgen
data_Tb(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46325173
_cell_length_b 9.46325173
_cell_length_c 7.36093500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(Ni2B)6
_chemical_formula_sum 'Tb3 Ni36 B18'
_cell_volume 570.87943657
_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
Ni Ni3 1 0.36907900 0.00000000 0.50000000 1.0
Ni Ni4 1 0.63092100 0.63092100 0.50000000 1.0
Ni Ni5 1 0.00000000 0.36907900 0.50000000 1.0
Ni Ni6 1 0.36907900 0.36907900 0.50000000 1.0
Ni Ni7 1 0.00000000 0.63092100 0.50000000 1.0
Ni Ni8 1 0.63092100 0.00000000 0.50000000 1.0
Ni Ni9 1 0.17654667 0.08827333 0.63515233 1.0
Ni Ni10 1 0.91172667 0.82345333 0.63515233 1.0
Ni Ni11 1 0.91172667 0.08827333 0.63515233 1.0
Ni Ni12 1 0.82345333 0.91172667 0.36484767 1.0
Ni Ni13 1 0.08827333 0.17654667 0.36484767 1.0
Ni Ni14 1 0.08827333 0.91172667 0.36484767 1.0
Ni Ni15 1 0.03574567 0.33333333 0.83333333 1.0
Ni Ni16 1 0.29758767 0.96425433 0.83333333 1.0
Ni Ni17 1 0.66666667 0.70241233 0.83333333 1.0
Ni Ni18 1 0.03574567 0.70241233 0.83333333 1.0
Ni Ni19 1 0.66666667 0.96425433 0.83333333 1.0
Ni Ni20 1 0.29758767 0.33333333 0.83333333 1.0
Ni Ni21 1 0.84321333 0.42160667 0.96848567 1.0
Ni Ni22 1 0.57839333 0.15678667 0.96848567 1.0
Ni Ni23 1 0.57839333 0.42160667 0.96848567 1.0
Ni Ni24 1 0.49012000 0.24506000 0.69818100 1.0
Ni Ni25 1 0.75494000 0.50988000 0.69818100 1.0
Ni Ni26 1 0.75494000 0.24506000 0.69818100 1.0
Ni Ni27 1 0.70241233 0.66666667 0.16666667 1.0
Ni Ni28 1 0.96425433 0.29758767 0.16666667 1.0
Ni Ni29 1 0.33333333 0.03574567 0.16666667 1.0
Ni Ni30 1 0.70241233 0.03574567 0.16666667 1.0
Ni Ni31 1 0.33333333 0.29758767 0.16666667 1.0
Ni Ni32 1 0.96425433 0.66666667 0.16666667 1.0
Ni Ni33 1 0.50988000 0.75494000 0.30181900 1.0
Ni Ni34 1 0.24506000 0.49012000 0.30181900 1.0
Ni Ni35 1 0.24506000 0.75494000 0.30181900 1.0
Ni Ni36 1 0.15678667 0.57839333 0.03151433 1.0
Ni Ni37 1 0.42160667 0.84321333 0.03151433 1.0
Ni Ni38 1 0.42160667 0.57839333 0.03151433 1.0
B B39 1 0.71110867 0.85555433 0.62123533 1.0
B B40 1 0.14444567 0.28889133 0.62123533 1.0
B B41 1 0.14444567 0.85555433 0.62123533 1.0
B B42 1 0.28889133 0.14444567 0.37876467 1.0
B B43 1 0.85555433 0.71110867 0.37876467 1.0
B B44 1 0.85555433 0.14444567 0.37876467 1.0
B B45 1 0.37777533 0.18888767 0.95456867 1.0
B B46 1 0.81111233 0.62222467 0.95456867 1.0
B B47 1 0.81111233 0.18888767 0.95456867 1.0
B B48 1 0.95555800 0.47777900 0.71209800 1.0
B B49 1 0.52222100 0.04444200 0.71209800 1.0
B B50 1 0.52222100 0.47777900 0.71209800 1.0
B B51 1 0.04444200 0.52222100 0.28790200 1.0
B B52 1 0.47777900 0.95555800 0.28790200 1.0
B B53 1 0.47777900 0.52222100 0.28790200 1.0
B B54 1 0.62222467 0.81111233 0.04543133 1.0
B B55 1 0.18888767 0.37777533 0.04543133 1.0
B B56 1 0.18888767 0.81111233 0.04543133 1.0
|
[
[
0,
0,
0
],
[
4.791371859753605,
0.7169627852645052,
1.507788993701732
],
[
1.2357886280786337,
4.759338077580305,
-1.2514913765734326
],
[
-0.19839473000910357,
2.7381504314224054,
4.267069363976896
],
[
2.6500552104701236,
0.7169627852645059,
4.267069363976895
],
[
4.08423856855786,
2.7381504314224054,
-1.2514913765734326
],
[
-0.9055280212048487,
4.759338077580305,
1.5077889937017313
],
[
2.2681367283820824,
1.0311929287745416,
1.7601689783634518
],
[
1.7607574459670514,
2.4814269232731037,
-0.21965817966035492
],
[
0.22432899822753874,
2.4814269232731037,
1.760168978363452
],
[
1.6177071101666747,
4.44510793407027,
1.2554090090400112
],
[
2.1250863925817054,
2.994873939571708,
3.235236167063818
],
[
3.6615148403212188,
2.994873939571708,
1.2554090090400107
],
[
0.08027926616488638,
3.6562851288835154,
0.062300675756014626
],
[
0.9105270424049071,
1.2832013418809336,
3.301981822106602
],
[
3.42465473011013,
1.2832013418809336,
0.062300675756014626
],
[
3.805564572383872,
1.8200157339612963,
2.953277311647449
],
[
2.975316796143851,
4.1930995209638775,
-0.28640383470313896
],
[
0.46118910843862715,
4.1930995209638775,
2.953277311647449
]
] |
[
[
5.801784033454848,
0,
-1.4868486712982683
],
[
-1.915940194906091,
5.476300862844811,
-1.4868486712982683
],
[
0,
0,
5.98927533
]
] |
[
65,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.389676
| 0
| 0.005585
| 166
| 166
|
[
"B",
"Ni",
"Tb"
] |
mp-1184167
|
mp-1184167
|
ErCdPt2
|
# generated using pymatgen
data_ErCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77856823
_cell_length_b 4.77856823
_cell_length_c 4.77856823
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdPt2
_chemical_formula_sum 'Er1 Cd1 Pt2'
_cell_volume 77.15754067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ErCdPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75791600
_cell_length_b 6.75791600
_cell_length_c 6.75791600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdPt2
_chemical_formula_sum 'Er4 Cd4 Pt8'
_cell_volume 308.63016262
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.7589076539314927,
1.950842310762427,
4.778568229999999
],
[
4.138361480897239,
2.9262634661436406,
7.167852345
],
[
1.3794538269657468,
0.9754211553812144,
2.389284115000001
]
] |
[
[
4.138361480897239,
0,
2.389284115
],
[
1.3794538269657466,
3.901684621524854,
2.389284115
],
[
0,
0,
4.778568229999999
]
] |
[
68,
48,
78,
78
] |
[
1,
1,
1
] | -0.84583
| 0
| 0.010407
| 225
| 225
|
[
"Cd",
"Er",
"Pt"
] |
mp-561569
|
mp-561569
|
CsSb2F7
|
# generated using pymatgen
data_CsSb2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98849526
_cell_length_b 10.98849526
_cell_length_c 6.32322764
_cell_angle_alpha 86.22925920
_cell_angle_beta 86.22925920
_cell_angle_gamma 34.92203240
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSb2F7
_chemical_formula_sum 'Cs2 Sb4 F14'
_cell_volume 436.04046959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73168800 0.26831200 0.25000000 1
Cs Cs1 1 0.26831200 0.73168800 0.75000000 1
Sb Sb2 1 0.90759700 0.41331800 0.71201900 1
Sb Sb3 1 0.41331800 0.90759700 0.21201900 1
Sb Sb4 1 0.09240300 0.58668200 0.28798100 1
Sb Sb5 1 0.58668200 0.09240300 0.78798100 1
F F6 1 0.76956400 0.97558900 0.02996900 1
F F7 1 0.32805800 0.36504800 0.93275000 1
F F8 1 0.23043600 0.02441100 0.97003100 1
F F9 1 0.22765800 0.63975900 0.20689200 1
F F10 1 0.77234200 0.36024100 0.79310800 1
F F11 1 0.63495200 0.67194200 0.56725000 1
F F12 1 0.02441100 0.23043600 0.47003100 1
F F13 1 0.36024100 0.77234200 0.29310800 1
F F14 1 0.36504800 0.32805800 0.43275000 1
F F15 1 0.00000000 0.50000000 0.50000000 1
F F16 1 0.63975900 0.22765800 0.70689200 1
F F17 1 0.97558900 0.76956400 0.52996900 1
F F18 1 0.50000000 0.00000000 0.00000000 1
F F19 1 0.67194200 0.63495200 0.06725000 1
|
# generated using pymatgen
data_CsSb2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.96432000
_cell_length_b 6.59434600
_cell_length_c 6.32322764
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.95316734
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSb2F7
_chemical_formula_sum 'Cs4 Sb8 F28'
_cell_volume 872.08093994
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.26831200 0.75000000 1.0
Cs Cs1 1 0.00000000 0.73168800 0.25000000 1.0
Cs Cs2 1 0.50000000 0.76831200 0.75000000 1.0
Cs Cs3 1 0.50000000 0.23168800 0.25000000 1.0
Sb Sb4 1 0.33954250 0.75286050 0.21201900 1.0
Sb Sb5 1 0.33954250 0.24713950 0.71201900 1.0
Sb Sb6 1 0.16045750 0.74713950 0.78798100 1.0
Sb Sb7 1 0.16045750 0.25286050 0.28798100 1.0
Sb Sb8 1 0.83954250 0.25286050 0.21201900 1.0
Sb Sb9 1 0.83954250 0.74713950 0.71201900 1.0
Sb Sb10 1 0.66045750 0.24713950 0.78798100 1.0
Sb Sb11 1 0.66045750 0.75286050 0.28798100 1.0
F F12 1 0.12742350 0.10301250 0.52996900 1.0
F F13 1 0.15344700 0.51849500 0.43275000 1.0
F F14 1 0.37257650 0.39698750 0.47003100 1.0
F F15 1 0.06629150 0.70605050 0.70689200 1.0
F F16 1 0.43370850 0.79394950 0.29310800 1.0
F F17 1 0.34655300 0.01849500 0.06725000 1.0
F F18 1 0.37257650 0.60301250 0.97003100 1.0
F F19 1 0.43370850 0.20605050 0.79310800 1.0
F F20 1 0.15344700 0.48150500 0.93275000 1.0
F F21 1 0.25000000 0.75000000 0.00000000 1.0
F F22 1 0.06629150 0.29394950 0.20689200 1.0
F F23 1 0.12742350 0.89698750 0.02996900 1.0
F F24 1 0.25000000 0.25000000 0.50000000 1.0
F F25 1 0.34655300 0.98150500 0.56725000 1.0
F F26 1 0.62742350 0.60301250 0.52996900 1.0
F F27 1 0.65344700 0.01849500 0.43275000 1.0
F F28 1 0.87257650 0.89698750 0.47003100 1.0
F F29 1 0.56629150 0.20605050 0.70689200 1.0
F F30 1 0.93370850 0.29394950 0.29310800 1.0
F F31 1 0.84655300 0.51849500 0.06725000 1.0
F F32 1 0.87257650 0.10301250 0.97003100 1.0
F F33 1 0.93370850 0.70605050 0.79310800 1.0
F F34 1 0.65344700 0.98150500 0.93275000 1.0
F F35 1 0.75000000 0.25000000 0.00000000 1.0
F F36 1 0.56629150 0.79394950 0.20689200 1.0
F F37 1 0.62742350 0.39698750 0.02996900 1.0
F F38 1 0.75000000 0.75000000 0.50000000 1.0
F F39 1 0.84655300 0.48150500 0.56725000 1.0
|
[
[
4.697164005093473,
1.6874504959388525,
-0.8427853858094436
],
[
1.4819661907261952,
4.601684898448474,
-1.551736063221963
],
[
1.7631270440705702,
2.5994128629373816,
2.588794644761924
],
[
4.853438210774782,
5.708000416539755,
1.4028539400831574
],
[
4.4160031517490985,
3.689722531449946,
6.005179166206671
],
[
1.3256919850448863,
0.5811349778475722,
7.191119870885435
],
[
5.993223030822582,
6.135611310274937,
5.854352677511899
],
[
0.37671102326574774,
2.295836297450305,
6.865913921080942
],
[
0.18590716499708557,
0.15352408411238905,
2.739621133456693
],
[
4.9207156517462725,
4.023530970777842,
7.93592184855233
],
[
1.2584145440733958,
2.265604423609485,
0.6580519624162623
],
[
2.6428258484785165,
4.22593421517541,
1.862790033694019
],
[
3.313809192434516,
1.449243203741038,
2.124042428092234
],
[
4.359442445856166,
4.857363408771896,
-0.36528489850091983
],
[
3.536304347341151,
2.063201179211918,
6.731183777274575
],
[
3.089565097909834,
3.1445676971936636,
4.296986905484296
],
[
1.8196877499635038,
1.4317719856154298,
8.959258709469513
],
[
2.865321003385153,
4.839892190646289,
6.46993138287636
],
[
5.64859678359878e-18,
0,
5.494247629999999
],
[
5.802419172553921,
3.993299096937022,
1.728059889887651
]
] |
[
[
6.309539004485696,
0,
-0.4158429248329391
],
[
-0.13040880866602825,
6.289135394387327,
-1.9786785241984677
],
[
0,
0,
10.98849526
]
] |
[
55,
55,
51,
51,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.797375
| 4.0988
| 0.012314
| 15
| 15
|
[
"Cs",
"F",
"Sb"
] |
mp-1205857
|
mp-1205857
|
LuMgIn
|
# generated using pymatgen
data_LuMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46840572
_cell_length_b 7.46840572
_cell_length_c 4.58651000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999753
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgIn
_chemical_formula_sum 'Lu3 Mg3 In3'
_cell_volume 221.54848940
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.57431300 0.00000000 0.00000000 1
Lu Lu1 1 0.00000000 0.57431300 0.00000000 1
Lu Lu2 1 0.42568700 0.42568700 0.00000000 1
Mg Mg3 1 0.24560200 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.24560200 0.50000000 1
Mg Mg5 1 0.75439800 0.75439800 0.50000000 1
In In6 1 0.33333300 0.66666700 0.50000000 1
In In7 1 0.66666700 0.33333300 0.50000000 1
In In8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LuMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46840572
_cell_length_b 7.46840572
_cell_length_c 4.58651000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgIn
_chemical_formula_sum 'Lu3 Mg3 In3'
_cell_volume 221.54848381
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.57431300 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.57431300 0.00000000 1.0
Lu Lu2 1 0.42568700 0.42568700 0.00000000 1.0
Mg Mg3 1 0.24560200 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.24560200 0.50000000 1.0
Mg Mg5 1 0.75439800 0.75439800 0.50000000 1.0
In In6 1 0.33333333 0.66666667 0.50000000 1.0
In In7 1 0.66666667 0.33333333 0.50000000 1.0
In In8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.5865100000000005,
2.7532708258024416,
1.5896014941723289
],
[
2.4762528579298817e-15,
6.467829240269118,
0.5549993554446243
],
[
4.586510000000001,
3.714558414466679,
-2.1446014072684245
],
[
2.2932550000000016,
4.879317443200543,
2.817074958832703
],
[
2.2932550000000025,
6.467829240269119,
-1.8999477571822958
],
[
2.2932550000000003,
1.588511797068577,
6.551277960698121
],
[
2.2932550000000016,
4.311886160179412,
-1.858838235829479e-7
],
[
2.2932550000000007,
2.1559430800897075,
3.734202767058088
],
[
0,
0,
0
]
] |
[
[
4.58651,
0,
2.8084273953786634e-16
],
[
2.476252857929882e-15,
6.467829240269119,
-3.7342031388257357
],
[
0,
0,
7.46840572
]
] |
[
71,
71,
71,
12,
12,
12,
49,
49,
49
] |
[
1,
1,
1
] | -0.321948
| 0
| 0
| 189
| 189
|
[
"In",
"Lu",
"Mg"
] |
mp-1189341
|
mp-1189341
|
HfTl2PbSe4
|
# generated using pymatgen
data_HfTl2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14175221
_cell_length_b 9.14175221
_cell_length_c 7.11189401
_cell_angle_alpha 73.26785286
_cell_angle_beta 73.26785286
_cell_angle_gamma 56.08055741
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTl2PbSe4
_chemical_formula_sum 'Hf2 Tl4 Pb2 Se8'
_cell_volume 466.23167072
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12383100 0.87616900 0.75000000 1
Hf Hf1 1 0.87616900 0.12383100 0.25000000 1
Tl Tl2 1 0.12556800 0.37795600 0.72936600 1
Tl Tl3 1 0.62204400 0.87443200 0.77063400 1
Tl Tl4 1 0.87443200 0.62204400 0.27063400 1
Tl Tl5 1 0.37795600 0.12556800 0.22936600 1
Pb Pb6 1 0.62329400 0.37670600 0.75000000 1
Pb Pb7 1 0.37670600 0.62329400 0.25000000 1
Se Se8 1 0.00432600 0.80107800 0.50387300 1
Se Se9 1 0.19892200 0.99567400 0.99612700 1
Se Se10 1 0.99567400 0.19892200 0.49612700 1
Se Se11 1 0.80107800 0.00432600 0.00387300 1
Se Se12 1 0.23315300 0.55196300 0.96448700 1
Se Se13 1 0.44803700 0.76684700 0.53551300 1
Se Se14 1 0.76684700 0.44803700 0.03551300 1
Se Se15 1 0.55196300 0.23315300 0.46448700 1
|
# generated using pymatgen
data_HfTl2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.13733800
_cell_length_b 8.59493200
_cell_length_c 7.11189401
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.03747581
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTl2PbSe4
_chemical_formula_sum 'Hf4 Tl8 Pb4 Se16'
_cell_volume 932.46334210
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.87616900 0.75000000 1.0
Hf Hf1 1 0.00000000 0.12383100 0.25000000 1.0
Hf Hf2 1 0.50000000 0.37616900 0.75000000 1.0
Hf Hf3 1 0.50000000 0.62383100 0.25000000 1.0
Tl Tl4 1 0.24823800 0.62619400 0.72936600 1.0
Tl Tl5 1 0.25176200 0.12619400 0.77063400 1.0
Tl Tl6 1 0.25176200 0.87380600 0.27063400 1.0
Tl Tl7 1 0.24823800 0.37380600 0.22936600 1.0
Tl Tl8 1 0.74823800 0.12619400 0.72936600 1.0
Tl Tl9 1 0.75176200 0.62619400 0.77063400 1.0
Tl Tl10 1 0.75176200 0.37380600 0.27063400 1.0
Tl Tl11 1 0.74823800 0.87380600 0.22936600 1.0
Pb Pb12 1 0.00000000 0.37670600 0.75000000 1.0
Pb Pb13 1 0.00000000 0.62329400 0.25000000 1.0
Pb Pb14 1 0.50000000 0.87670600 0.75000000 1.0
Pb Pb15 1 0.50000000 0.12329400 0.25000000 1.0
Se Se16 1 0.09729800 0.89837600 0.50387300 1.0
Se Se17 1 0.40270200 0.39837600 0.99612700 1.0
Se Se18 1 0.40270200 0.60162400 0.49612700 1.0
Se Se19 1 0.09729800 0.10162400 0.00387300 1.0
Se Se20 1 0.10744200 0.65940500 0.96448700 1.0
Se Se21 1 0.39255800 0.15940500 0.53551300 1.0
Se Se22 1 0.39255800 0.84059500 0.03551300 1.0
Se Se23 1 0.10744200 0.34059500 0.46448700 1.0
Se Se24 1 0.59729800 0.39837600 0.50387300 1.0
Se Se25 1 0.90270200 0.89837600 0.99612700 1.0
Se Se26 1 0.90270200 0.10162400 0.49612700 1.0
Se Se27 1 0.59729800 0.60162400 0.00387300 1.0
Se Se28 1 0.60744200 0.15940500 0.96448700 1.0
Se Se29 1 0.89255800 0.65940500 0.53551300 1.0
Se Se30 1 0.89255800 0.34059500 0.03551300 1.0
Se Se31 1 0.60744200 0.84059500 0.46448700 1.0
|
[
[
0.6384551703688729,
6.560894900924565,
-4.051956893176497
],
[
4.957676613286737,
0.9272665164784303,
-2.0359524483289726
],
[
1.3841445876587248,
2.8301955366759666,
2.5218714892967817
],
[
0.5000312978181204,
6.547887964542536,
0.535969968550538
],
[
4.211987195996885,
4.657965880727029,
0.5319713791977488
],
[
5.09610048583749,
0.9402734528604595,
2.5178728999439945
],
[
1.245129179313818,
2.8208353349042126,
-2.033921538699469
],
[
4.351002604341793,
4.667326082498783,
-4.053987802806001
],
[
2.405982562211119,
5.998601371930357,
3.110300495794591
],
[
-1.183019800039313,
7.45576763111131,
-2.251912846746989
],
[
3.190149221444491,
1.4895600454726385,
-0.05645762730005931
],
[
6.779151583694924,
0.03239378629168536,
5.305755715241519
],
[
-0.4285718838592442,
4.13318804043401,
4.874466202655874
],
[
2.23206811734557,
5.742274118451235,
-2.0849968650958903
],
[
6.0247036675148555,
3.354973376968986,
-1.8206233341613451
],
[
3.36406366631004,
1.7458872989517606,
5.138839733590422
]
] |
[
[
6.810784338389284,
0,
-2.0474992320939056
],
[
-1.2146525547336728,
7.488161417402996,
-4.040410109411564
],
[
0,
0,
9.14175221
]
] |
[
72,
72,
81,
81,
81,
81,
82,
82,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.053167
| 0.9637
| 0
| 15
| 15
|
[
"Hf",
"Pb",
"Se",
"Tl"
] |
mp-546552
|
mp-546552
|
KCrO2
|
# generated using pymatgen
data_KCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27091628
_cell_length_b 6.27091628
_cell_length_c 6.27091667
_cell_angle_alpha 28.84478641
_cell_angle_beta 28.84478641
_cell_angle_gamma 28.84478191
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrO2
_chemical_formula_sum 'K1 Cr1 O2'
_cell_volume 50.75437435
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.77629200 0.77629200 0.77629200 1
O O3 1 0.22370800 0.22370800 0.22370800 1
|
# generated using pymatgen
data_KCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12377429
_cell_length_b 3.12377429
_cell_length_c 18.01792536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCrO2
_chemical_formula_sum 'K3 Cr3 O6'
_cell_volume 152.26311368
_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
Cr Cr3 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr4 1 0.33333333 0.66666667 0.16666667 1.0
Cr Cr5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.77629200 1.0
O O7 1 0.33333333 0.66666667 0.89037467 1.0
O O8 1 0.66666667 0.33333333 0.10962533 1.0
O O9 1 0.00000000 0.00000000 0.22370800 1.0
O O10 1 0.33333333 0.66666667 0.44295867 1.0
O O11 1 0.66666667 0.33333333 0.55704133 1.0
|
[
[
0,
0,
0
],
[
2.21897656656681,
1.337640726349226,
3.9134923123299488
],
[
3.445147513626563,
2.0767995894781865,
5.41652578389592
],
[
0.9928056195070557,
0.5984818632202653,
2.410458840763977
]
] |
[
[
3.0253315050312817,
0,
0.7780339773299486
],
[
1.4126216281023378,
2.675281452698452,
0.7780339773299486
],
[
0,
0,
6.27091667
]
] |
[
19,
24,
8,
8
] |
[
1,
1,
1
] | -2.123647
| 2.8632
| 0.000281
| 166
| 166
|
[
"Cr",
"K",
"O"
] |
mp-13400
|
mp-13400
|
Sm(CuGe)2
|
# generated using pymatgen
data_Sm(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92583753
_cell_length_b 5.92583753
_cell_length_c 5.92583753
_cell_angle_alpha 139.43418939
_cell_angle_beta 139.43418939
_cell_angle_gamma 58.71341749
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CuGe)2
_chemical_formula_sum 'Sm1 Cu2 Ge2'
_cell_volume 87.17975845
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62096900 0.62096900 0.00000000 1
Ge Ge4 1 0.37903100 0.37903100 0.00000000 1
|
# generated using pymatgen
data_Sm(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10845200
_cell_length_b 4.10845200
_cell_length_c 10.32973601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CuGe)2
_chemical_formula_sum 'Sm2 Cu4 Ge4'
_cell_volume 174.35951734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87903100 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62096900 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37903100 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12096900 1.0
|
[
[
0,
0,
0
],
[
2.758684705542206,
0.9543955192727122,
1.538700013229076
],
[
0.5686605719445696,
2.8631865578181372,
1.5387000129322397
],
[
2.0661782696156856,
2.370600124829027,
-0.33510610798806395
],
[
1.26116700787109,
1.4469819522618217,
3.41250613414938
]
] |
[
[
3.853696772341024,
0,
-1.4242187516225058
],
[
-0.5263514948542484,
3.8175820770908495,
-1.4242187522161784
],
[
0,
0,
5.92583753
]
] |
[
62,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.530389
| 0
| 0
| 139
| 139
|
[
"Cu",
"Ge",
"Sm"
] |
mp-21354
|
mp-21354
|
EuCuSF
|
# generated using pymatgen
data_EuCuSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92046100
_cell_length_b 3.92046100
_cell_length_c 8.63066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCuSF
_chemical_formula_sum 'Eu2 Cu2 S2 F2'
_cell_volume 132.65336893
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.32350100 1
Eu Eu1 1 0.50000000 0.00000000 0.67649900 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.50000000 0.00000000 0.16504500 1
S S5 1 0.00000000 0.50000000 0.83495500 1
F F6 1 0.50000000 0.50000000 0.50000000 1
F F7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_EuCuSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92046100
_cell_length_b 3.92046100
_cell_length_c 8.63066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCuSF
_chemical_formula_sum 'Eu2 Cu2 S2 F2'
_cell_volume 132.65336893
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.32350100 1.0
Eu Eu1 1 0.50000000 0.00000000 0.67649900 1.0
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.50000000 0.00000000 0.16504500 1.0
S S5 1 0.00000000 0.50000000 0.83495500 1.0
F F6 1 0.50000000 0.50000000 0.50000000 1.0
F F7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.2002950037080078e-16,
1.9602305,
2.79202714066
],
[
1.9602305,
0,
5.8386328593400005
],
[
1.9602304999999998,
1.9602305,
2.4005900074160156e-16
],
[
0,
0,
0
],
[
1.9602305,
0,
1.4244472797000003
],
[
-1.2002950037080078e-16,
1.9602305,
7.206212720300001
],
[
1.9602304999999998,
1.9602305,
4.31533
],
[
0,
0,
4.31533
]
] |
[
[
3.920461,
0,
2.4005900074160156e-16
],
[
-2.4005900074160156e-16,
3.920461,
2.4005900074160156e-16
],
[
0,
0,
8.63066
]
] |
[
63,
63,
29,
29,
16,
16,
9,
9
] |
[
1,
1,
1
] | -2.248885
| 0
| 0.007783
| 129
| 129
|
[
"Cu",
"Eu",
"F",
"S"
] |
mp-977385
|
mp-977385
|
NpH3
|
# generated using pymatgen
data_NpH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90822605
_cell_length_b 3.90822605
_cell_length_c 3.90822605
_cell_angle_alpha 128.95047724
_cell_angle_beta 128.95047724
_cell_angle_gamma 75.09027101
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpH3
_chemical_formula_sum 'Np1 H3'
_cell_volume 35.15265997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.75000000 0.25000000 0.50000000 1
H H2 1 0.25000000 0.75000000 0.50000000 1
H H3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NpH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36811800
_cell_length_b 3.36811800
_cell_length_c 6.19745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpH3
_chemical_formula_sum 'Np2 H6'
_cell_volume 70.30532002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 1 0.50000000 0.50000000 0.50000000 1.0
H H2 1 0.50000000 0.00000000 0.75000000 1.0
H H3 1 0.00000000 0.50000000 0.75000000 1.0
H H4 1 0.50000000 0.50000000 0.00000000 1.0
H H5 1 0.00000000 0.50000000 0.25000000 1.0
H H6 1 0.50000000 0.00000000 0.25000000 1.0
H H7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.106285862974418,
0.7398310470854501,
0.5027871902412544
],
[
0.2400839654384302,
2.2194931412563506,
0.5027871901541554
],
[
1.1731849142064241,
1.4796620941709002,
-1.4513258348022946
]
] |
[
[
3.0393868117424114,
0,
-1.451325834715197
],
[
-0.6930169833295634,
2.959324188341801,
-1.451325834889394
],
[
0,
0,
3.90822605
]
] |
[
93,
1,
1,
1
] |
[
1,
1,
1
] | -0.367476
| 0
| 0
| 139
| 139
|
[
"Np",
"H"
] |
mp-978294
|
mp-978294
|
Mg3Sn
|
# generated using pymatgen
data_Mg3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49203500
_cell_length_b 4.49203500
_cell_length_c 4.49203500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Sn
_chemical_formula_sum 'Mg3 Sn1'
_cell_volume 90.64198220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49203500
_cell_length_b 4.49203500
_cell_length_c 4.49203500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Sn
_chemical_formula_sum 'Mg3 Sn1'
_cell_volume 90.64198220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.2460175,
2.2460175,
2.75057814220394e-16
],
[
2.2460175,
0,
2.2460175
],
[
-1.37528907110197e-16,
2.2460175,
2.2460175
],
[
0,
0,
0
]
] |
[
[
4.492035,
0,
2.75057814220394e-16
],
[
-2.75057814220394e-16,
4.492035,
2.75057814220394e-16
],
[
0,
0,
4.492035
]
] |
[
12,
12,
12,
50
] |
[
1,
1,
1
] | -0.13878
| 0
| 0.008386
| 221
| 221
|
[
"Mg",
"Sn"
] |
mp-18717
|
mp-18717
|
SrVO3
|
# generated using pymatgen
data_SrVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90089100
_cell_length_b 3.90089100
_cell_length_c 3.90089100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrVO3
_chemical_formula_sum 'Sr1 V1 O3'
_cell_volume 59.35966562
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999900 0.49999900 0.49999900 1
V V1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.49999900 0.00000000 1
O O3 1 0.00000000 0.00000000 0.49999900 1
O O4 1 0.49999900 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SrVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90089100
_cell_length_b 3.90089100
_cell_length_c 3.90089100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrVO3
_chemical_formula_sum 'Sr1 V1 O3'
_cell_volume 59.35966562
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.50000000 1.0
O O3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
1.9504415991089998,
1.950441599109,
1.9504415991090005
],
[
0,
0,
0
],
[
-1.194301030636341e-16,
1.950441599109,
1.194301030636341e-16
],
[
0,
0,
1.950441599109
],
[
1.950441599109,
0,
1.194301030636341e-16
]
] |
[
[
3.900891,
0,
2.388606838486359e-16
],
[
-2.388606838486359e-16,
3.900891,
2.388606838486359e-16
],
[
0,
0,
3.900891
]
] |
[
38,
23,
8,
8,
8
] |
[
1,
1,
1
] | -2.879455
| 0
| 0.039102
| 221
| 221
|
[
"Sr",
"V",
"O"
] |
mp-676815
|
mp-676815
|
OsClF8
|
# generated using pymatgen
data_OsClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71172700
_cell_length_b 6.80879300
_cell_length_c 10.69837694
_cell_angle_alpha 51.03407460
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsClF8
_chemical_formula_sum 'Os2 Cl2 F16'
_cell_volume 323.49463863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.46974700 0.00000000 0.25000000 1
Os Os1 1 0.53025300 0.00000000 0.75000000 1
Cl Cl2 1 0.82571500 0.50000000 0.75000000 1
Cl Cl3 1 0.17428500 0.50000000 0.25000000 1
F F4 1 0.01672800 0.36178700 0.71539500 1
F F5 1 0.52860900 0.31755400 0.71093800 1
F F6 1 0.28986900 0.12194400 0.59162300 1
F F7 1 0.75934500 0.13058100 0.58566000 1
F F8 1 0.98327200 0.36178700 0.21539500 1
F F9 1 0.47139100 0.31755400 0.21093800 1
F F10 1 0.24065500 0.86941900 0.41434000 1
F F11 1 0.71013100 0.87805600 0.40837700 1
F F12 1 0.24065500 0.13058100 0.08566000 1
F F13 1 0.71013100 0.12194400 0.09162300 1
F F14 1 0.47139100 0.68244600 0.28906200 1
F F15 1 0.98327200 0.63821300 0.28460500 1
F F16 1 0.28986900 0.87805600 0.90837700 1
F F17 1 0.75934500 0.86941900 0.91434000 1
F F18 1 0.52860900 0.68244600 0.78906200 1
F F19 1 0.01672800 0.63821300 0.78460500 1
|
# generated using pymatgen
data_OsClF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80879300
_cell_length_b 5.71172700
_cell_length_c 10.69837694
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.96592540
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsClF8
_chemical_formula_sum 'Os2 Cl2 F16'
_cell_volume 323.49463853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.53025300 0.75000000 1.0
Os Os1 1 0.00000000 0.46974700 0.25000000 1.0
Cl Cl2 1 0.50000000 0.17428500 0.25000000 1.0
Cl Cl3 1 0.50000000 0.82571500 0.75000000 1.0
F F4 1 0.36178700 0.98327200 0.28460500 1.0
F F5 1 0.31755400 0.47139100 0.28906200 1.0
F F6 1 0.12194400 0.71013100 0.40837700 1.0
F F7 1 0.13058100 0.24065500 0.41434000 1.0
F F8 1 0.36178700 0.01672800 0.78460500 1.0
F F9 1 0.31755400 0.52860900 0.78906200 1.0
F F10 1 0.86941900 0.75934500 0.58566000 1.0
F F11 1 0.87805600 0.28986900 0.59162300 1.0
F F12 1 0.13058100 0.75934500 0.91434000 1.0
F F13 1 0.12194400 0.28986900 0.90837700 1.0
F F14 1 0.68244600 0.52860900 0.71093800 1.0
F F15 1 0.63821300 0.01672800 0.71539500 1.0
F F16 1 0.87805600 0.71013100 0.09162300 1.0
F F17 1 0.86941900 0.24065500 0.08566000 1.0
F F18 1 0.68244600 0.47139100 0.21093800 1.0
F F19 1 0.63821300 0.98327200 0.21539500 1.0
|
[
[
2.683066623069,
1.702117488692218,
2.0630681948455636
],
[
3.028660376930999,
5.106352466076654,
6.18920458453669
],
[
4.716258659805,
1.7021174886922181,
6.2223670326464635
],
[
0.9954683401949996,
5.106352466076654,
2.029905746735791
],
[
0.09554576925599997,
0.5254913280489701,
5.945964095997131
],
[
3.0192702977429993,
0.19398692595127445,
5.912117465353903
],
[
1.6556525937629993,
4.858299480214559,
4.8741464554118705
],
[
4.337171338815,
4.876505328873612,
4.824365304699766
],
[
5.616181230743999,
3.929726305433407,
1.7535028100864605
],
[
2.692456702257,
3.598221903335711,
1.7196561794432323
],
[
1.3745556611849998,
1.9319646258952596,
3.427907474682487
],
[
4.056074406236999,
1.9501704745543105,
3.378126323970382
],
[
1.374555661185,
1.4722703514891757,
0.6982289150086396
],
[
4.056074406236999,
1.4540645028301236,
0.7480100657207442
],
[
2.6924567022569996,
6.614483028817597,
2.3401553140283493
],
[
5.616181230743999,
6.282978626719901,
2.306308683385122
],
[
1.6556525937629996,
5.354405451938747,
7.504262713661509
],
[
4.337171338815,
5.336199603279696,
7.554043864373614
],
[
3.0192702977429993,
3.2102480514331617,
6.532616599939022
],
[
0.0955457692559998,
2.8787436493354646,
6.498769969295794
]
] |
[
[
5.711727,
0,
3.497424094076757e-16
],
[
-4.168985468599312e-16,
6.8084699547688725,
-0.0663248962195449
],
[
0,
0,
8.318597675601799
]
] |
[
76,
76,
17,
17,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.639901
| 0.4806
| 0.069321
| 13
| 13
|
[
"Cl",
"F",
"Os"
] |
mp-5383
|
mp-5383
|
NdNiC2
|
# generated using pymatgen
data_NdNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80619694
_cell_length_b 3.80619694
_cell_length_c 3.84029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.62549444
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiC2
_chemical_formula_sum 'Nd1 Ni1 C2'
_cell_volume 53.30904900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99646200 0.00353800 0.00000000 1
Ni Ni1 1 0.38350900 0.61649100 0.50000000 1
C C2 1 0.54488800 0.15485900 0.50000000 1
C C3 1 0.84514100 0.45511200 0.50000000 1
|
# generated using pymatgen
data_NdNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54800000
_cell_length_b 6.10444400
_cell_length_c 3.84029300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdNiC2
_chemical_formula_sum 'Nd2 Ni2 C4'
_cell_volume 106.61809807
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.49646200 0.00000000 1.0
Nd Nd1 1 0.00000000 0.99646200 0.00000000 1.0
Ni Ni2 1 0.50000000 0.88350900 0.50000000 1.0
Ni Ni3 1 0.00000000 0.38350900 0.50000000 1.0
C C4 1 0.34987350 0.19501450 0.50000000 1.0
C C5 1 0.65012650 0.19501450 0.50000000 1.0
C C6 1 0.84987350 0.69501450 0.50000000 1.0
C C7 1 0.15012650 0.69501450 0.50000000 1.0
|
[
[
-1.0716898703850974,
3.634176874036699,
2.330623449747726e-16
],
[
1.9288413632053216,
1.3986880972730926,
1.9201465000000002
],
[
-0.00396414366465685,
1.987250259959847,
1.9201465000000002
],
[
0.8118796540401387,
3.0822970444434907,
1.9201465000000002
]
] |
[
[
3.8061969399999995,
0,
2.330623449747725e-16
],
[
-1.0890091093878316,
3.647080243939758,
2.3306234497477253e-16
],
[
0,
0,
3.840293
]
] |
[
60,
28,
6,
6
] |
[
1,
1,
1
] | -0.257503
| 0
| 0
| 38
| 38
|
[
"Nd",
"Ni",
"C"
] |
mp-690725
|
mp-690725
|
TlCuHSO5
|
# generated using pymatgen
data_TlCuHSO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93990700
_cell_length_b 4.57483800
_cell_length_c 8.99511560
_cell_angle_alpha 83.75944572
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuHSO5
_chemical_formula_sum 'Tl2 Cu2 H2 S2 O10'
_cell_volume 242.98583027
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90219600 0.39384600 1
Tl Tl1 1 0.75000000 0.09780400 0.60615400 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.25000000 0.60850100 0.11754200 1
H H5 1 0.75000000 0.39149900 0.88245800 1
S S6 1 0.25000000 0.51335000 0.77527800 1
S S7 1 0.75000000 0.48665000 0.22472200 1
O O8 1 0.25000000 0.82418600 0.11295100 1
O O9 1 0.75000000 0.17581400 0.88704900 1
O O10 1 0.45730300 0.68989700 0.78639600 1
O O11 1 0.95730300 0.31010300 0.21360400 1
O O12 1 0.54269700 0.31010300 0.21360400 1
O O13 1 0.04269700 0.68989700 0.78639600 1
O O14 1 0.25000000 0.35852300 0.63992100 1
O O15 1 0.75000000 0.64147700 0.36007900 1
O O16 1 0.25000000 0.28593700 0.91799900 1
O O17 1 0.75000000 0.71406300 0.08200100 1
|
# generated using pymatgen
data_TlCuHSO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57483800
_cell_length_b 5.93990700
_cell_length_c 8.99511560
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.24055428
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuHSO5
_chemical_formula_sum 'Tl2 Cu2 H2 S2 O10'
_cell_volume 242.98583014
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90219600 0.75000000 0.60615400 1.0
Tl Tl1 1 0.09780400 0.25000000 0.39384600 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
H H4 1 0.60850100 0.75000000 0.88245800 1.0
H H5 1 0.39149900 0.25000000 0.11754200 1.0
S S6 1 0.51335000 0.75000000 0.22472200 1.0
S S7 1 0.48665000 0.25000000 0.77527800 1.0
O O8 1 0.82418600 0.75000000 0.88704900 1.0
O O9 1 0.17581400 0.25000000 0.11295100 1.0
O O10 1 0.68989700 0.54269700 0.21360400 1.0
O O11 1 0.31010300 0.04269700 0.78639600 1.0
O O12 1 0.31010300 0.45730300 0.78639600 1.0
O O13 1 0.68989700 0.95730300 0.21360400 1.0
O O14 1 0.35852300 0.75000000 0.36007900 1.0
O O15 1 0.64147700 0.25000000 0.63992100 1.0
O O16 1 0.28593700 0.75000000 0.08200100 1.0
O O17 1 0.71406300 0.25000000 0.91799900 1.0
|
[
[
4.102942692879479,
1.48497675,
5.003764503465265
],
[
0.4447860632660578,
4.45493025,
3.494052507384335
],
[
-1.818572023695739e-16,
2.9699534999999995,
8.9951156
],
[
0,
0,
0
],
[
2.767297495843315,
1.4849767499999997,
7.635205033348192
],
[
1.7804312603022212,
4.45493025,
0.8626119775014077
],
[
2.334576556967311,
1.4849767499999997,
1.7661121371228414
],
[
2.213152199178225,
4.45493025,
6.731704873726758
],
[
3.748174372612565,
1.4849767499999997,
7.569241762866888
],
[
0.7995543835329711,
4.45493025,
0.9285752479827128
],
[
3.1374644256785373,
2.716337290821,
1.578307867863306
],
[
1.410264330466999,
5.686290790821,
6.919509142986294
],
[
1.4102643304669993,
3.223569709179,
6.9195091429862945
],
[
3.1374644256785373,
0.25361620917899996,
1.5783078678633058
],
[
1.6304653568395662,
1.48497675,
3.060659248054431
],
[
2.91726339930597,
4.45493025,
5.437157762795168
],
[
1.3003639173459862,
1.4849767499999997,
0.5954124076297017
],
[
3.24736483879955,
4.45493025,
7.902404603219898
]
] |
[
[
4.547728756145537,
0,
-0.49729858915040115
],
[
-3.6371440473914785e-16,
5.939907,
3.6371440473914785e-16
],
[
0,
0,
8.9951156
]
] |
[
81,
81,
29,
29,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.527891
| 0.3313
| 0.008631
| 11
| 11
|
[
"Cu",
"H",
"O",
"S",
"Tl"
] |
mp-775909
|
mp-775909
|
ZrO2
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93439700
_cell_length_b 4.93439700
_cell_length_c 3.28337600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr2 O4'
_cell_volume 79.94453768
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Zr Zr1 1 0.50000000 0.50000000 0.00000000 1
O O2 1 0.30541200 0.69458800 0.50000000 1
O O3 1 0.19458800 0.19458800 0.00000000 1
O O4 1 0.80541200 0.80541200 0.00000000 1
O O5 1 0.69458800 0.30541200 0.50000000 1
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93439700
_cell_length_b 4.93439700
_cell_length_c 3.28337600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr2 O4'
_cell_volume 79.94453768
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.00000000 1.0
O O2 1 0.69458800 0.30541200 0.50000000 1.0
O O3 1 0.19458800 0.19458800 0.00000000 1.0
O O4 1 0.80541200 0.80541200 0.00000000 1.0
O O5 1 0.30541200 0.69458800 0.50000000 1.0
|
[
[
1.641688,
0,
1.0052439771993101e-16
],
[
-1.5107233729430753e-16,
2.4671985,
2.4671985
],
[
1.6416879999999998,
1.507024056564,
3.427372943436
],
[
-5.879372793884942e-17,
0.9601744434359999,
0.960174443436
],
[
-2.433509466497656e-16,
3.9742225565639995,
3.974222556564
],
[
1.6416879999999996,
3.4273729434359996,
1.5070240565640003
]
] |
[
[
3.283376,
0,
2.0104879543986202e-16
],
[
-3.021446745886151e-16,
4.934397,
3.021446745886151e-16
],
[
0,
0,
4.934397
]
] |
[
40,
40,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.763173
| 3.4361
| 0.050444
| 136
| 136
|
[
"Zr",
"O"
] |
mp-2258
|
mp-2258
|
Cu3Au
|
# generated using pymatgen
data_Cu3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77391500
_cell_length_b 3.77391500
_cell_length_c 3.77391500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Au
_chemical_formula_sum 'Cu3 Au1'
_cell_volume 53.74973692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Cu3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77391500
_cell_length_b 3.77391500
_cell_length_c 3.77391500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Au
_chemical_formula_sum 'Cu3 Au1'
_cell_volume 53.74973692
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.1554282312510458e-16,
1.8869575,
1.8869575000000003
],
[
1.8869574999999998,
1.8869575,
2.3108564625020917e-16
],
[
1.8869575,
0,
1.8869575000000003
],
[
0,
0,
0
]
] |
[
[
3.773915,
0,
2.3108564625020917e-16
],
[
-2.3108564625020917e-16,
3.773915,
2.3108564625020917e-16
],
[
0,
0,
3.773915
]
] |
[
29,
29,
29,
79
] |
[
1,
1,
1
] | -0.036353
| 0
| 0
| 221
| 221
|
[
"Cu",
"Au"
] |
mp-864947
|
mp-864947
|
ZrSnRh2
|
# generated using pymatgen
data_ZrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63149568
_cell_length_b 4.63149568
_cell_length_c 4.63149568
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSnRh2
_chemical_formula_sum 'Zr1 Sn1 Rh2'
_cell_volume 70.25039834
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ZrSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54992400
_cell_length_b 6.54992400
_cell_length_c 6.54992400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSnRh2
_chemical_formula_sum 'Zr4 Sn4 Rh8'
_cell_volume 281.00159395
_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 0.50000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.673995277598589,
1.8908001936507661,
4.63149568
],
[
0,
0,
0
],
[
1.3369976387992943,
0.9454000968253833,
2.3157478400000002
],
[
4.010992916397884,
2.8362002904761496,
6.94724352
]
] |
[
[
4.010992916397883,
0,
2.3157478400000002
],
[
1.3369976387992943,
3.781600387301533,
2.3157478400000002
],
[
0,
0,
4.63149568
]
] |
[
40,
50,
45,
45
] |
[
1,
1,
1
] | -0.740713
| 0
| 0
| 225
| 225
|
[
"Zr",
"Sn",
"Rh"
] |
mp-1103416
|
mp-1103416
|
NaBH4
|
# generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39788800
_cell_length_b 4.66271400
_cell_length_c 7.63104427
_cell_angle_alpha 79.21702272
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBH4
_chemical_formula_sum 'Na2 B2 H8'
_cell_volume 153.71987307
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84638300 0.07752400 1
Na Na1 1 0.00000000 0.03168600 0.58745600 1
B B2 1 0.00000000 0.61281600 0.40151500 1
B B3 1 0.50000000 0.93282700 0.84851900 1
H H4 1 0.27912200 0.77455200 0.84070800 1
H H5 1 0.72087800 0.77455200 0.84070800 1
H H6 1 0.76951200 0.75953900 0.36126200 1
H H7 1 0.23048800 0.75953900 0.36126200 1
H H8 1 0.00000000 0.52677700 0.56330800 1
H H9 1 0.00000000 0.40729400 0.32084300 1
H H10 1 0.50000000 0.02832800 0.98881700 1
H H11 1 0.50000000 0.14168800 0.72408900 1
|
# generated using pymatgen
data_NaBH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66271400
_cell_length_b 4.39788800
_cell_length_c 7.63104427
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.78297728
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBH4
_chemical_formula_sum 'Na2 B2 H8'
_cell_volume 153.71987301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15361700 0.00000000 0.07752400 1.0
Na Na1 1 0.96831400 0.00000000 0.58745600 1.0
B B2 1 0.38718400 0.00000000 0.40151500 1.0
B B3 1 0.06717300 0.50000000 0.84851900 1.0
H H4 1 0.22544800 0.72087800 0.84070800 1.0
H H5 1 0.22544800 0.27912200 0.84070800 1.0
H H6 1 0.24046100 0.23048800 0.36126200 1.0
H H7 1 0.24046100 0.76951200 0.36126200 1.0
H H8 1 0.47322300 0.00000000 0.56330800 1.0
H H9 1 0.59270600 0.00000000 0.32084300 1.0
H H10 1 0.97167200 0.50000000 0.98881700 1.0
H H11 1 0.85831200 0.50000000 0.72408900 1.0
|
[
[
-4.308459495436601e-17,
0.703624832635225,
0.4575821042294292
],
[
-2.7158072660344867e-16,
4.435249849875634,
3.6381991821927637
],
[
-1.0859257642585942e-16,
1.7734513575908717,
2.7262208398811207
],
[
2.198944,
0.30767812730756355,
6.416488044161688
],
[
3.170340705664,
1.0326383881207561,
6.2188116041200185
],
[
1.227547294336,
1.0326383881207561,
6.2188116041200185
],
[
1.013660409344,
1.1014036915204624,
2.547041442457554
],
[
3.3842275906559998,
1.1014036915204624,
2.547041442457554
],
[
4.397888,
2.1675430074414876,
3.88581472206652
],
[
-1.662348433898752e-16,
2.7148210162409994,
1.9313232144790555
],
[
2.1989439999999996,
4.4506307789914805,
6.6980734080295505
],
[
2.1989439999999996,
3.9313984607745573,
4.776811312745111
]
] |
[
[
4.397888,
0,
2.6929297311042776e-16
],
[
-2.8046762372892335e-16,
4.5803838939389845,
-0.8723446738189836
],
[
0,
0,
7.63104427
]
] |
[
11,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.410064
| 5.4542
| 0.030101
| 6
| 6
|
[
"B",
"H",
"Na"
] |
mp-862377
|
mp-862377
|
LiBe2Ir
|
# generated using pymatgen
data_LiBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88989764
_cell_length_b 3.88989764
_cell_length_c 3.88989764
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBe2Ir
_chemical_formula_sum 'Li1 Be2 Ir1'
_cell_volume 41.61975529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Be Be1 1 0.75000000 0.75000000 0.75000000 1
Be Be2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiBe2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50114600
_cell_length_b 5.50114600
_cell_length_c 5.50114600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBe2Ir
_chemical_formula_sum 'Li4 Be8 Ir4'
_cell_volume 166.47902106
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Be Be4 1 0.75000000 0.25000000 0.25000000 1.0
Be Be5 1 0.75000000 0.25000000 0.75000000 1.0
Be Be6 1 0.75000000 0.75000000 0.75000000 1.0
Be Be7 1 0.75000000 0.75000000 0.25000000 1.0
Be Be8 1 0.25000000 0.25000000 0.75000000 1.0
Be Be9 1 0.25000000 0.25000000 0.25000000 1.0
Be Be10 1 0.25000000 0.75000000 0.25000000 1.0
Be Be11 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.1229167247870444,
0.7940220308047065,
1.9449488199999996
],
[
3.368750174361134,
2.382066092414122,
5.83484646
],
[
2.2458334495740893,
1.5880440616094145,
3.889897639999999
]
] |
[
[
3.3687501743611348,
0,
1.9449488200000005
],
[
1.1229167247870442,
3.1760881232188303,
1.9449488200000002
],
[
0,
0,
3.8898976399999996
]
] |
[
3,
4,
4,
77
] |
[
1,
1,
1
] | -0.38603
| 0
| 0
| 225
| 225
|
[
"Li",
"Be",
"Ir"
] |
mp-7446
|
mp-7446
|
Rb2S3
|
# generated using pymatgen
data_Rb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54443744
_cell_length_b 6.54443744
_cell_length_c 7.95987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.41744311
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2S3
_chemical_formula_sum 'Rb4 S6'
_cell_volume 321.52788211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57992800 0.42007200 0.19092900 1
Rb Rb1 1 0.42007200 0.57992800 0.69092900 1
Rb Rb2 1 0.10615000 0.89385000 0.46192600 1
Rb Rb3 1 0.89385000 0.10615000 0.96192600 1
S S4 1 0.06622500 0.38205900 0.34829100 1
S S5 1 0.93377500 0.61794100 0.84829100 1
S S6 1 0.61794100 0.93377500 0.34829100 1
S S7 1 0.38205900 0.06622500 0.84829100 1
S S8 1 0.19964600 0.80035400 0.99316300 1
S S9 1 0.80035400 0.19964600 0.49316300 1
|
# generated using pymatgen
data_Rb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56187999
_cell_length_b 10.68347399
_cell_length_c 7.95987700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2S3
_chemical_formula_sum 'Rb8 S12'
_cell_volume 643.05576338
_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 0.50000000 0.07992800 0.80907100 1.0
Rb Rb1 1 0.50000000 0.92007200 0.30907100 1.0
Rb Rb2 1 0.50000000 0.60615000 0.53807400 1.0
Rb Rb3 1 0.50000000 0.39385000 0.03807400 1.0
Rb Rb4 1 0.00000000 0.57992800 0.80907100 1.0
Rb Rb5 1 0.00000000 0.42007200 0.30907100 1.0
Rb Rb6 1 0.00000000 0.10615000 0.53807400 1.0
Rb Rb7 1 0.00000000 0.89385000 0.03807400 1.0
S S8 1 0.22414200 0.84208300 0.65170900 1.0
S S9 1 0.77585800 0.15791700 0.15170900 1.0
S S10 1 0.77585800 0.84208300 0.65170900 1.0
S S11 1 0.22414200 0.15791700 0.15170900 1.0
S S12 1 0.50000000 0.69964600 0.00683700 1.0
S S13 1 0.50000000 0.30035400 0.50683700 1.0
S S14 1 0.72414200 0.34208300 0.65170900 1.0
S S15 1 0.27585800 0.65791700 0.15170900 1.0
S S16 1 0.27585800 0.34208300 0.65170900 1.0
S S17 1 0.72414200 0.65791700 0.15170900 1.0
S S18 1 0.00000000 0.19964600 0.00683700 1.0
S S19 1 0.00000000 0.80035400 0.50683700 1.0
|
[
[
1.4873931653672519,
3.5794313681767576,
6.440105644267001
],
[
2.881357363622367,
2.5927682293194105,
2.4601671442670003
],
[
5.618796240140249,
0.6551789872742184,
4.283002856897999
],
[
-1.25004571115063,
5.51702061022195,
0.3030643568980008
],
[
2.3562763582072974,
0.40875391834418384,
5.1875234797930005
],
[
2.01247417078232,
5.763445679151985,
1.2075849797930005
],
[
4.766585925059334,
3.8140551914763794,
5.187523479793001
],
[
-0.39783539606971535,
2.3581444060197883,
1.207584979793
],
[
4.803499493818181,
1.2322549608417201,
0.05442167904900114
],
[
-0.4347489648285634,
4.939944636654449,
4.034360179049
]
] |
[
[
6.54443744,
0,
4.0073121815580495e-16
],
[
-2.175686911010382,
6.172199597496168,
4.0073121815580495e-16
],
[
0,
0,
7.959877
]
] |
[
37,
37,
37,
37,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.087191
| 1.3575
| 0
| 36
| 36
|
[
"Rb",
"S"
] |
mp-1539038
|
mp-1539038
|
AlTl2F5
|
# generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36462568
_cell_length_b 6.36462522
_cell_length_c 7.58136800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.96948611
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl2F5
_chemical_formula_sum 'Al2 Tl4 F10'
_cell_volume 307.10947680
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.49838200 0.99773800 0.75000000 1
Tl Tl3 1 0.50161800 0.00226200 0.25000000 1
Tl Tl4 1 0.99773800 0.49838200 0.75000000 1
Tl Tl5 1 0.00226200 0.50161800 0.25000000 1
F F6 1 0.79826200 0.79826200 0.49574500 1
F F7 1 0.20185600 0.79814400 0.00000000 1
F F8 1 0.99615300 0.99615300 0.75000000 1
F F9 1 0.79814400 0.20185600 0.00000000 1
F F10 1 0.79814400 0.20185600 0.50000000 1
F F11 1 0.20185600 0.79814400 0.50000000 1
F F12 1 0.20173800 0.20173800 0.50425500 1
F F13 1 0.79826200 0.79826200 0.00425500 1
F F14 1 0.20173800 0.20173800 0.99574500 1
F F15 1 0.00384700 0.00384700 0.25000000 1
|
# generated using pymatgen
data_AlTl2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36462545
_cell_length_b 6.36462545
_cell_length_c 3.79068400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl2F5
_chemical_formula_sum 'Al1 Tl2 F5'
_cell_volume 153.55476026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
F F3 1 0.79826200 0.79826200 0.00000000 1.0
F F4 1 0.79826200 0.20173800 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.50000000 1.0
F F6 1 0.20173800 0.79826200 0.00000000 1.0
F F7 1 0.20173800 0.20173800 0.00000000 1.0
|
[
[
0,
0,
3.790684
],
[
0,
0,
0
],
[
0.016097064033129063,
3.192610351592524,
1.8953420000000003
],
[
6.351917750808941,
3.172014425812839,
5.686026000000001
],
[
3.1926182408694928,
0.01439678124649155,
1.8953420000000003
],
[
3.175396573972578,
6.350227996158872,
5.686026000000001
],
[
1.2846705727166094,
1.283986673344203,
3.8229427208400004
],
[
1.28744317319395,
5.079887078337426,
7.581368
],
[
0.02449775299269773,
0.024484711518679425,
1.895342
],
[
5.080571641648121,
1.2847376990679373,
7.581368
],
[
5.080571641648121,
1.2847376990679373,
3.7906840000000006
],
[
1.28744317319395,
5.079887078337426,
3.7906840000000006
],
[
5.083344242125461,
5.08063810406116,
3.758425279160001
],
[
1.2846705727166094,
1.283986673344203,
7.5491092791600005
],
[
5.083344242125461,
5.08063810406116,
0.03225872084000069
],
[
6.343517061849373,
6.340140065886684,
5.686026000000001
]
] |
[
[
6.36462522,
0,
3.897208951722759e-16
],
[
0.0033895948420707748,
6.364624777405363,
3.897209233391523e-16
],
[
0,
0,
7.581368
]
] |
[
13,
13,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.975647
| 4.0476
| 0
| 123
| 123
|
[
"Al",
"F",
"Tl"
] |
mp-15248
|
mp-15248
|
K3Nb3(BO6)2
|
# generated using pymatgen
data_K3Nb3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94319247
_cell_length_b 8.94319247
_cell_length_c 3.96600900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000344
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Nb3(BO6)2
_chemical_formula_sum 'K3 Nb3 B2 O12'
_cell_volume 274.70683580
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40414500 0.00000000 0.50000000 1
K K1 1 0.59585500 0.59585500 0.50000000 1
K K2 1 0.00000000 0.40414500 0.50000000 1
Nb Nb3 1 0.75298700 0.00000000 0.00000000 1
Nb Nb4 1 0.24701300 0.24701300 0.00000000 1
Nb Nb5 1 0.00000000 0.75298700 0.00000000 1
B B6 1 0.66666700 0.33333300 0.00000000 1
B B7 1 0.33333300 0.66666700 0.00000000 1
O O8 1 0.18963300 0.68550900 0.00000000 1
O O9 1 0.68550900 0.18963300 0.00000000 1
O O10 1 0.81036700 0.49587600 0.00000000 1
O O11 1 0.50412400 0.31449100 0.00000000 1
O O12 1 0.31449100 0.50412400 0.00000000 1
O O13 1 0.49587600 0.81036700 0.00000000 1
O O14 1 0.73563600 0.00000000 0.50000000 1
O O15 1 0.26436400 0.26436400 0.50000000 1
O O16 1 0.00000000 0.73563600 0.50000000 1
O O17 1 0.17793300 0.00000000 0.00000000 1
O O18 1 0.82206700 0.82206700 0.00000000 1
O O19 1 0.00000000 0.17793300 0.00000000 1
|
# generated using pymatgen
data_K3Nb3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94319247
_cell_length_b 8.94319247
_cell_length_c 3.96600900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Nb3(BO6)2
_chemical_formula_sum 'K3 Nb3 B2 O12'
_cell_volume 274.70684562
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40414500 0.00000000 0.50000000 1.0
K K1 1 0.59585500 0.59585500 0.50000000 1.0
K K2 1 0.00000000 0.40414500 0.50000000 1.0
Nb Nb3 1 0.75298700 0.00000000 0.00000000 1.0
Nb Nb4 1 0.24701300 0.24701300 0.00000000 1.0
Nb Nb5 1 0.00000000 0.75298700 0.00000000 1.0
B B6 1 0.66666667 0.33333333 0.00000000 1.0
B B7 1 0.33333333 0.66666667 0.00000000 1.0
O O8 1 0.18963300 0.68550900 0.00000000 1.0
O O9 1 0.68550900 0.18963300 0.00000000 1.0
O O10 1 0.81036700 0.49587600 0.00000000 1.0
O O11 1 0.50412400 0.31449100 0.00000000 1.0
O O12 1 0.31449100 0.50412400 0.00000000 1.0
O O13 1 0.49587600 0.81036700 0.00000000 1.0
O O14 1 0.73563600 0.00000000 0.50000000 1.0
O O15 1 0.26436400 0.26436400 0.50000000 1.0
O O16 1 0.00000000 0.73563600 0.50000000 1.0
O O17 1 0.17793300 0.00000000 0.00000000 1.0
O O18 1 0.82206700 0.82206700 0.00000000 1.0
O O19 1 0.00000000 0.17793300 0.00000000 1.0
|
[
[
1.9830045000000018,
4.614915804901095,
2.6644232516823667
],
[
1.9830045000000012,
3.1301157965809683,
7.136019397535972
],
[
1.9830045,
8.847401442671552e-17,
3.6143465207881498
],
[
3.966009000000001,
1.9131234909768893,
1.1045425156587023
],
[
3.9660090000000023,
5.831908110505175,
-3.3670534840601034
],
[
3.966009,
1.3081393718026899e-16,
6.73410766840789
],
[
3.966009000000001,
2.5816772004940223,
4.471596390002163
],
[
3.966009000000002,
5.163354400988043,
3.1000432589591116e-7
],
[
2.4029314730424893e-15,
6.276318023798215,
0.8110808599113892
],
[
3.966009000000001,
2.4357427333816952,
3.102201335445251
],
[
3.9660090000000006,
1.4687135776838494,
5.282676806266052
],
[
3.9660090000000014,
3.8405752904165196,
5.029911028295188
],
[
3.9660090000000023,
5.309288868100367,
-1.3693947270289712
],
[
3.9660090000000014,
3.9044563110655437,
0.5583147971305606
],
[
1.9830045000000005,
2.0475075342942053,
1.1821291900005153
],
[
1.9830045000000023,
5.697524067187858,
5.653725644145053
],
[
1.9830045000000025,
7.745031601482063,
2.107338565867409
],
[
3.9660090000000023,
6.366934893535555,
3.675952084384235
],
[
3.9660090000000006,
1.378096707946508,
8.147548019857744
],
[
3.966009,
6.115708256891144e-17,
1.5912890657645102
]
] |
[
[
3.966009,
0,
2.4284801136197975e-16
],
[
2.965238556163429e-15,
7.745031601482063,
-4.4715957699935105
],
[
0,
0,
8.94319247
]
] |
[
19,
19,
19,
41,
41,
41,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.877111
| 1.9206
| 0.0036
| 189
| 189
|
[
"B",
"K",
"Nb",
"O"
] |
mp-1184856
|
mp-1184856
|
HoSnRu2
|
# generated using pymatgen
data_HoSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66852827
_cell_length_b 4.66852827
_cell_length_c 4.66852827
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnRu2
_chemical_formula_sum 'Ho1 Sn1 Ru2'
_cell_volume 71.94903642
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000100 0.25000100 0.25000100 1
Sn Sn1 1 0.75000000 0.75000000 0.75000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000100 0.50000100 0.50000100 1
|
# generated using pymatgen
data_HoSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60229600
_cell_length_b 6.60229600
_cell_length_c 6.60229600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnRu2
_chemical_formula_sum 'Ho4 Sn4 Ru8'
_cell_volume 287.79614512
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru10 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru12 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru14 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.25000000 0.75000000 1.0
|
[
[
4.043074861610031,
2.858874215977204,
7.002792405
],
[
1.3476880267019395,
0.9529593426048584,
2.334264135
],
[
0,
0,
0
],
[
2.6953868349080925,
1.9059148733723457,
4.6685282699999995
]
] |
[
[
4.043064080105817,
0,
2.3342641349999997
],
[
1.3476880267019402,
3.8118373704194317,
2.3342641349999997
],
[
0,
0,
4.66852827
]
] |
[
67,
50,
44,
44
] |
[
1,
1,
1
] | -0.375398
| 0
| 0
| 225
| 225
|
[
"Ho",
"Ru",
"Sn"
] |
mp-974627
|
mp-974627
|
K3Tl
|
# generated using pymatgen
data_K3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90642000
_cell_length_b 5.90642000
_cell_length_c 5.90642000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Tl
_chemical_formula_sum 'K3 Tl1'
_cell_volume 206.05017039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.50000000 1
K K1 1 0.50000000 0.00000000 0.50000000 1
K K2 1 0.50000000 0.50000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90642000
_cell_length_b 5.90642000
_cell_length_c 5.90642000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Tl
_chemical_formula_sum 'K3 Tl1'
_cell_volume 206.05017039
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.50000000 1.0
K K1 1 0.50000000 0.00000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.8083195868549774e-16,
2.95321,
2.95321
],
[
2.95321,
0,
2.95321
],
[
2.95321,
2.95321,
3.616639173709955e-16
],
[
0,
0,
0
]
] |
[
[
5.90642,
0,
3.616639173709955e-16
],
[
-3.616639173709955e-16,
5.90642,
3.616639173709955e-16
],
[
0,
0,
5.90642
]
] |
[
19,
19,
19,
81
] |
[
1,
1,
1
] | 0.013604
| 0
| 0.07649
| 221
| 221
|
[
"K",
"Tl"
] |
mp-1520823
|
mp-1520823
|
Sr2YNbO6
|
# generated using pymatgen
data_Sr2YNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97135275
_cell_length_b 5.97135275
_cell_length_c 5.97135275
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YNbO6
_chemical_formula_sum 'Sr2 Y1 Nb1 O6'
_cell_volume 150.55777343
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 -0.00000000 0.00000000 -0.00000000 1
O O4 1 0.76230380 0.23769620 0.23769620 1
O O5 1 0.23769620 0.76230380 0.76230380 1
O O6 1 0.76230380 0.23769620 0.76230380 1
O O7 1 0.23769620 0.76230380 0.23769620 1
O O8 1 0.76230380 0.76230380 0.23769620 1
O O9 1 0.23769620 0.23769620 0.76230380 1
|
# generated using pymatgen
data_Sr2YNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44476804
_cell_length_b 8.44476804
_cell_length_c 8.44476804
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YNbO6
_chemical_formula_sum 'Sr8 Y4 Nb4 O24'
_cell_volume 602.23109472
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23769620 0.00000000 1.0
O O17 1 0.00000000 0.76230380 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.26230380 1.0
O O19 1 0.00000000 0.50000000 0.73769620 1.0
O O20 1 0.76230380 0.00000000 0.00000000 1.0
O O21 1 0.73769620 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.73769620 0.50000000 1.0
O O23 1 0.00000000 0.26230380 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.76230380 1.0
O O25 1 0.00000000 0.00000000 0.23769620 1.0
O O26 1 0.76230380 0.50000000 0.50000000 1.0
O O27 1 0.73769620 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.23769620 0.50000000 1.0
O O29 1 0.50000000 0.76230380 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.76230380 1.0
O O31 1 0.50000000 0.50000000 0.23769620 1.0
O O32 1 0.26230380 0.00000000 0.50000000 1.0
O O33 1 0.23769620 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.73769620 0.00000000 1.0
O O35 1 0.50000000 0.26230380 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.26230380 1.0
O O37 1 0.50000000 0.00000000 0.73769620 1.0
O O38 1 0.26230380 0.50000000 0.00000000 1.0
O O39 1 0.23769620 0.00000000 0.00000000 1.0
|
[
[
5.171343176458068,
3.6566918279162817,
8.957029124999998
],
[
1.723781058819356,
1.218897275972094,
2.985676375000001
],
[
3.447562117638712,
2.437794551944188,
5.971352749999999
],
[
0,
0,
0
],
[
2.5432534734460304,
3.7166801011327038,
4.40504423253455
],
[
4.3518707618313925,
1.1589090027556728,
7.53766126746545
],
[
4.351870761831393,
1.1589090027556728,
4.40504423253455
],
[
2.5432534734460304,
3.7166801011327038,
7.53766126746545
],
[
5.256179406024074,
3.7166801011327038,
5.971352749999999
],
[
1.6389448292533488,
1.1589090027556728,
5.971352749999999
]
] |
[
[
5.171343176458069,
0,
2.9856763749999997
],
[
1.7237810588193554,
4.875589103888376,
2.9856763749999997
],
[
0,
0,
5.971352749999999
]
] |
[
38,
38,
39,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.397581
| 2.8887
| 0.073832
| 225
| 225
|
[
"Nb",
"O",
"Sr",
"Y"
] |
mp-973564
|
mp-973564
|
La2TlZn
|
# generated using pymatgen
data_La2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51538198
_cell_length_b 5.51538198
_cell_length_c 5.51538198
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TlZn
_chemical_formula_sum 'La2 Tl1 Zn1'
_cell_volume 118.63471467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
La La1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79992800
_cell_length_b 7.79992800
_cell_length_c 7.79992800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2TlZn
_chemical_formula_sum 'La8 Tl4 Zn4'
_cell_volume 474.53885828
_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 0.75000000 0.25000000 0.75000000 1.0
La La1 1 0.75000000 0.25000000 0.25000000 1.0
La La2 1 0.75000000 0.75000000 0.25000000 1.0
La La3 1 0.75000000 0.75000000 0.75000000 1.0
La La4 1 0.25000000 0.25000000 0.25000000 1.0
La La5 1 0.25000000 0.25000000 0.75000000 1.0
La La6 1 0.25000000 0.75000000 0.75000000 1.0
La La7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.776460906254917,
3.3774678968852934,
8.273072970000001
],
[
1.5921536354183072,
1.1258226322950964,
2.75769099
],
[
3.184307270836612,
2.251645264590195,
5.51538198
],
[
0,
0,
0
]
] |
[
[
4.776460906254917,
0,
2.7576909900000004
],
[
1.5921536354183057,
4.503290529180392,
2.7576909900000004
],
[
0,
0,
5.51538198
]
] |
[
57,
57,
81,
30
] |
[
1,
1,
1
] | -0.354657
| 0
| 0.014409
| 225
| 225
|
[
"La",
"Tl",
"Zn"
] |
mp-25196
|
mp-25196
|
VCuO4
|
# generated using pymatgen
data_VCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82000024
_cell_length_b 5.82000024
_cell_length_c 5.82000024
_cell_angle_alpha 121.66525047
_cell_angle_beta 115.45193290
_cell_angle_gamma 92.59585490
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCuO4
_chemical_formula_sum 'V2 Cu2 O8'
_cell_volume 141.78096528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03265000 0.78265000 0.25000000 1
V V1 1 0.96735000 0.21735000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.32871600 0.27028900 0.05842700 1
O O5 1 0.84110300 0.84882900 0.50772500 1
O O6 1 0.15889700 0.15117100 0.49227500 1
O O7 1 0.15889700 0.66662200 0.00772500 1
O O8 1 0.28813900 0.72971100 0.55842700 1
O O9 1 0.67128400 0.72971100 0.94157300 1
O O10 1 0.84110300 0.33337800 0.99227500 1
O O11 1 0.71186100 0.27028900 0.44157300 1
|
# generated using pymatgen
data_VCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67290000
_cell_length_b 6.21540200
_cell_length_c 8.04217600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCuO4
_chemical_formula_sum 'V4 Cu4 O16'
_cell_volume 283.56193033
_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 0.00000000 0.25000000 0.21735000 1.0
V V1 1 0.00000000 0.75000000 0.78265000 1.0
V V2 1 0.50000000 0.75000000 0.71735000 1.0
V V3 1 0.50000000 0.25000000 0.28265000 1.0
Cu Cu4 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu5 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu6 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu7 1 0.75000000 0.75000000 0.25000000 1.0
O O8 1 0.50000000 0.55842700 0.22971100 1.0
O O9 1 0.24227450 0.75000000 0.90889650 1.0
O O10 1 0.75772550 0.25000000 0.09110350 1.0
O O11 1 0.24227450 0.25000000 0.09110350 1.0
O O12 1 0.00000000 0.55842700 0.27028900 1.0
O O13 1 0.50000000 0.44157300 0.77028900 1.0
O O14 1 0.75772550 0.75000000 0.90889650 1.0
O O15 1 0.00000000 0.44157300 0.72971100 1.0
O O16 1 0.00000000 0.05842700 0.72971100 1.0
O O17 1 0.74227450 0.25000000 0.40889650 1.0
O O18 1 0.25772550 0.75000000 0.59110350 1.0
O O19 1 0.74227450 0.75000000 0.59110350 1.0
O O20 1 0.50000000 0.05842700 0.77028900 1.0
O O21 1 0.00000000 0.94157300 0.27028900 1.0
O O22 1 0.25772550 0.25000000 0.40889650 1.0
O O23 1 0.50000000 0.94157300 0.22971100 1.0
|
[
[
4.742612918327096,
2.2983620994366203,
8.96273608705098
],
[
2.063315823618867,
2.6194983893546935,
2.1231898790185153
],
[
6.805928741945963,
4.917860488791313,
8.175925846079252
],
[
2.476787378335951,
3.368464142818453e-17,
4.292379547231218
],
[
2.79880733265202,
3.8759527299150083,
6.625421602968774
],
[
2.871921476710904,
3.240358604622641,
3.4944992025560677
],
[
3.93400726523506,
1.6775018841686724,
7.591426763513426
],
[
1.3806025660765342,
1.677277301873018,
6.1662175920169
],
[
5.149758328100946,
4.075509672829182,
8.233265909225196
],
[
4.007121409293943,
1.0419077588763053,
4.46050436310072
],
[
5.425243437391421,
3.2403635224831304,
4.919596655265663
],
[
1.656170413845018,
0.8423508159621315,
2.8526600568442984
]
] |
[
[
4.953574756671902,
0,
2.7647588544819546
],
[
1.8523539852740616,
4.917860488791313,
2.5011668716070576
],
[
0,
0,
5.820000239980482
]
] |
[
23,
23,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.644717
| 0.2008
| 0.037683
| 74
| 74
|
[
"Cu",
"O",
"V"
] |
mp-763908
|
mp-763908
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06615500
_cell_length_b 6.43631900
_cell_length_c 10.28994694
_cell_angle_alpha 71.84855311
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 192.96407326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.99251200 0.01656200 1
V V1 1 0.50000000 0.81163600 0.34229800 1
V V2 1 0.50000000 0.50073400 0.99839000 1
V V3 1 0.00000000 0.35142000 0.32179800 1
V V4 1 0.00000000 0.66567400 0.66959500 1
V V5 1 0.50000000 0.17746500 0.64385400 1
O O6 1 0.50000000 0.93734600 0.13471200 1
O O7 1 0.00000000 0.29567900 0.99777000 1
O O8 1 0.00000000 0.70744700 0.99960100 1
O O9 1 0.00000000 0.36419200 0.66657400 1
O O10 1 0.50000000 0.40258900 0.18866000 1
O O11 1 0.50000000 0.73260600 0.54252100 1
O O12 1 0.50000000 0.26292700 0.46312400 1
O O13 1 0.50000000 0.59921600 0.80297600 1
O O14 1 0.00000000 0.63297500 0.33543200 1
O O15 1 0.00000000 0.96950000 0.66863000 1
F F16 1 0.00000000 0.03155400 0.33554800 1
F F17 1 0.50000000 0.06452900 0.87195700 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43631900
_cell_length_b 3.06615500
_cell_length_c 10.28994694
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.15144689
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 192.96407324
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00748800 0.00000000 0.01656200 1.0
V V1 1 0.18836400 0.50000000 0.34229800 1.0
V V2 1 0.49926600 0.50000000 0.99839000 1.0
V V3 1 0.64858000 0.00000000 0.32179800 1.0
V V4 1 0.33432600 0.00000000 0.66959500 1.0
V V5 1 0.82253500 0.50000000 0.64385400 1.0
O O6 1 0.06265400 0.50000000 0.13471200 1.0
O O7 1 0.70432100 0.00000000 0.99777000 1.0
O O8 1 0.29255300 0.00000000 0.99960100 1.0
O O9 1 0.63580800 0.00000000 0.66657400 1.0
O O10 1 0.59741100 0.50000000 0.18866000 1.0
O O11 1 0.26739400 0.50000000 0.54252100 1.0
O O12 1 0.73707300 0.50000000 0.46312400 1.0
O O13 1 0.40078400 0.50000000 0.80297600 1.0
O O14 1 0.36702500 0.00000000 0.33543200 1.0
O O15 1 0.03050000 0.00000000 0.66863000 1.0
F F16 1 0.96844600 0.00000000 0.33554800 1.0
F F17 1 0.93547100 0.50000000 0.87195700 1.0
|
[
[
3.066155,
0.04579679152980755,
0.1554078742267268
],
[
1.5330775,
1.1520388407746713,
3.144538640492153
],
[
1.5330774999999999,
3.0535230929381787,
9.272299322253081
],
[
-2.4289223192524026e-16,
3.9667311766029405,
2.0108132792284223
],
[
3.066155,
2.0447460102823936,
6.21973825341448
],
[
1.5330774999999999,
5.030644220215086,
4.975954373156142
],
[
1.5330775,
0.3831933996405696,
1.260551477206109
],
[
3.0661549999999997,
4.30764449880687,
8.854762728739619
],
[
3.066155,
1.7892613184321435,
9.699241738664936
],
[
3.0661549999999997,
3.888617311563049,
5.58414922775917
],
[
1.5330774999999999,
3.6537803184580766,
0.7434295464250825
],
[
1.5330775,
1.635388257788656,
5.0463592305566065
],
[
1.5330774999999999,
4.507956533553701,
3.28761255480039
],
[
1.5330774999999999,
2.4512047671584587,
7.458966391440635
],
[
-1.3745030901717803e-16,
2.2447338957302025,
2.7156537824176046
],
[
3.066155,
0.18653874755063238,
6.8190115169228385
],
[
-3.6268156655936243e-16,
5.923039472472805,
1.5109351015337822
],
[
1.5330774999999996,
5.721363564260276,
7.096673590365672
]
] |
[
[
3.066155,
0,
1.8774784532198264e-16
],
[
-3.744984919751462e-16,
6.116024509856827,
-2.0051051006347675
],
[
0,
0,
10.28994694
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.591434
| 0.3053
| 0.015545
| 6
| 6
|
[
"F",
"O",
"V"
] |
mp-567863
|
mp-567863
|
Y3Ni13B2
|
# generated using pymatgen
data_Y3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93260678
_cell_length_b 4.93260678
_cell_length_c 10.85195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ni13B2
_chemical_formula_sum 'Y3 Ni13 B2'
_cell_volume 228.66078015
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.67169800 1
Y Y1 1 0.00000000 0.00000000 0.32830200 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.86622100 1
Ni Ni4 1 0.50000000 0.00000000 0.86622100 1
Ni Ni5 1 0.00000000 0.50000000 0.86622100 1
Ni Ni6 1 0.50000000 0.50000000 0.13377900 1
Ni Ni7 1 0.50000000 0.00000000 0.13377900 1
Ni Ni8 1 0.00000000 0.50000000 0.13377900 1
Ni Ni9 1 0.66666700 0.33333300 0.68172700 1
Ni Ni10 1 0.33333300 0.66666700 0.68172700 1
Ni Ni11 1 0.33333300 0.66666700 0.31827300 1
Ni Ni12 1 0.66666700 0.33333300 0.31827300 1
Ni Ni13 1 0.50000000 0.50000000 0.50000000 1
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1
Ni Ni15 1 0.00000000 0.50000000 0.50000000 1
B B16 1 0.66666700 0.33333300 0.00000000 1
B B17 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_Y3Ni13B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93260678
_cell_length_b 4.93260678
_cell_length_c 10.85195800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ni13B2
_chemical_formula_sum 'Y3 Ni13 B2'
_cell_volume 228.66080444
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.67169800 1.0
Y Y1 1 0.00000000 0.00000000 0.32830200 1.0
Y Y2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.86622100 1.0
Ni Ni4 1 0.50000000 0.00000000 0.86622100 1.0
Ni Ni5 1 0.00000000 0.50000000 0.86622100 1.0
Ni Ni6 1 0.50000000 0.50000000 0.13377900 1.0
Ni Ni7 1 0.50000000 0.00000000 0.13377900 1.0
Ni Ni8 1 0.00000000 0.50000000 0.13377900 1.0
Ni Ni9 1 0.66666667 0.33333333 0.68172700 1.0
Ni Ni10 1 0.33333333 0.66666667 0.68172700 1.0
Ni Ni11 1 0.33333333 0.66666667 0.31827300 1.0
Ni Ni12 1 0.66666667 0.33333333 0.31827300 1.0
Ni Ni13 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.00000000 0.50000000 0.50000000 1.0
B B16 1 0.66666667 0.33333333 0.00000000 1.0
B B17 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
3.5627195153159996
],
[
0,
0,
7.289238484684
],
[
0,
0,
0
],
[
2.4663030015615353,
2.683657483582638e-17,
1.4517640892820005
],
[
1.2331515007807674,
2.1358815013121943,
1.4517640892820005
],
[
3.6994545023423027,
2.1358815013121943,
1.4517640892820014
],
[
2.4663030015615353,
2.683657483582638e-17,
9.400193910718
],
[
1.2331515007807674,
2.1358815013121943,
9.400193910718
],
[
3.6994545023423027,
2.1358815013121943,
9.400193910718002
],
[
-5.008474005322251e-16,
2.8478420017495925,
3.4538852285340007
],
[
2.4663030015615353,
1.4239210008747962,
3.453885228534001
],
[
2.4663030015615353,
1.4239210008747962,
7.398072771466
],
[
-5.008474005322251e-16,
2.8478420017495925,
7.398072771466
],
[
2.4663030015615353,
2.683657483582638e-17,
5.425979000000001
],
[
1.2331515007807674,
2.1358815013121943,
5.425979000000001
],
[
3.6994545023423027,
2.1358815013121943,
5.425979000000002
],
[
-5.008474005322251e-16,
2.8478420017495925,
6.671212231104125e-16
],
[
2.4663030015615353,
1.4239210008747962,
1.0322073909918488e-15
]
] |
[
[
4.9326060031230705,
0,
1.3972935588732844e-15
],
[
-2.4663030015615357,
4.271763002624389,
3.0203505522897667e-16
],
[
0,
0,
10.851958
]
] |
[
39,
39,
39,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] |
[
1,
1,
1
] | -0.416045
| 0
| 0.012009
| 191
| 191
|
[
"B",
"Ni",
"Y"
] |
mp-637736
|
mp-637736
|
ZrGeRu
|
# generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77004430
_cell_length_b 7.77004430
_cell_length_c 7.77004430
_cell_angle_alpha 127.87892704
_cell_angle_beta 121.98474312
_cell_angle_gamma 81.73866736
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeRu
_chemical_formula_sum 'Zr6 Ge6 Ru6'
_cell_volume 302.29179423
_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
Zr Zr0 1 0.53029600 0.50838800 0.47809200 1
Zr Zr1 1 0.05312300 0.50574600 0.95262300 1
Zr Zr2 1 0.25173900 0.08761100 0.33587300 1
Zr Zr3 1 0.74826100 0.08413400 0.83587300 1
Zr Zr4 1 0.94687700 0.89950000 0.45262300 1
Zr Zr5 1 0.46970400 0.94779600 0.97809200 1
Ge Ge6 1 0.32790000 0.83735400 0.49980500 1
Ge Ge7 1 0.72467900 0.47178600 0.24710700 1
Ge Ge8 1 0.83755000 0.83735400 0.00945500 1
Ge Ge9 1 0.27532100 0.52242800 0.74710700 1
Ge Ge10 1 0.16245000 0.17190500 0.99980500 1
Ge Ge11 1 0.67210000 0.17190500 0.50945500 1
Ru Ru12 1 0.65107800 0.50284100 0.90820100 1
Ru Ru13 1 0.00000000 0.74708200 0.74708200 1
Ru Ru14 1 0.90536000 0.25712300 0.40820100 1
Ru Ru15 1 0.09464000 0.50284100 0.35176200 1
Ru Ru16 1 0.50000000 0.74708200 0.24708200 1
Ru Ru17 1 0.34892200 0.25712300 0.85176200 1
|
# generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82708000
_cell_length_b 7.53579400
_cell_length_c 11.75147400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeRu
_chemical_formula_sum 'Zr12 Ge12 Ru12'
_cell_volume 604.58358842
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.27190800 0.75000000 0.21970400 1.0
Zr Zr1 1 0.29737700 0.25000000 0.19687700 1.0
Zr Zr2 1 0.41412750 0.75000000 0.49826150 1.0
Zr Zr3 1 0.91412750 0.75000000 0.00173850 1.0
Zr Zr4 1 0.79737700 0.25000000 0.30312300 1.0
Zr Zr5 1 0.77190800 0.75000000 0.28029600 1.0
Zr Zr6 1 0.77190800 0.25000000 0.71970400 1.0
Zr Zr7 1 0.79737700 0.75000000 0.69687700 1.0
Zr Zr8 1 0.91412750 0.25000000 0.99826150 1.0
Zr Zr9 1 0.41412750 0.25000000 0.50173850 1.0
Zr Zr10 1 0.29737700 0.75000000 0.80312300 1.0
Zr Zr11 1 0.27190800 0.25000000 0.78029600 1.0
Ge Ge12 1 0.99537050 0.49517550 0.16727550 1.0
Ge Ge13 1 0.50289300 0.75000000 0.02532100 1.0
Ge Ge14 1 0.99537050 0.00482450 0.16727550 1.0
Ge Ge15 1 0.00289300 0.75000000 0.47467900 1.0
Ge Ge16 1 0.49537050 0.49517550 0.33272450 1.0
Ge Ge17 1 0.49537050 0.00482450 0.33272450 1.0
Ge Ge18 1 0.49537050 0.99517550 0.66727550 1.0
Ge Ge19 1 0.00289300 0.25000000 0.52532100 1.0
Ge Ge20 1 0.49537050 0.50482450 0.66727550 1.0
Ge Ge21 1 0.50289300 0.25000000 0.97467900 1.0
Ge Ge22 1 0.99537050 0.99517550 0.83272450 1.0
Ge Ge23 1 0.99537050 0.50482450 0.83272450 1.0
Ru Ru24 1 0.12001800 0.02821900 0.37714100 1.0
Ru Ru25 1 0.25291800 0.00000000 0.00000000 1.0
Ru Ru26 1 0.62001800 0.02821900 0.12285900 1.0
Ru Ru27 1 0.12001800 0.47178100 0.37714100 1.0
Ru Ru28 1 0.25291800 0.50000000 0.00000000 1.0
Ru Ru29 1 0.62001800 0.47178100 0.12285900 1.0
Ru Ru30 1 0.62001800 0.52821900 0.87714100 1.0
Ru Ru31 1 0.75291800 0.50000000 0.50000000 1.0
Ru Ru32 1 0.12001800 0.52821900 0.62285900 1.0
Ru Ru33 1 0.62001800 0.97178100 0.87714100 1.0
Ru Ru34 1 0.75291800 0.00000000 0.50000000 1.0
Ru Ru35 1 0.12001800 0.97178100 0.62285900 1.0
|
[
[
4.973397466572853,
2.9795868136363746,
-1.144923269714535
],
[
3.824441346000138,
6.006553538687278,
-3.0985385069721914
],
[
-0.8212290561041782,
4.746624701425509,
4.756314373803307
],
[
0.08743815019915865,
1.5969167920179677,
-1.1556789553825961
],
[
3.0067903915666885,
0.3369879547561994,
2.9995586894368804
],
[
2.170235668167196,
3.363954679807102,
0.8931663098212113
],
[
-0.14682418147850027,
4.26349423774336,
-0.3721715174028289
],
[
2.7120095966021376,
1.7465101875163516,
-2.179521734043486
],
[
0.7639736519887886,
1.0305083156098926,
1.4902439674762986
],
[
1.5983738335536484,
4.597031305927126,
3.3133405025873213
],
[
3.6386864953892735,
5.313033177833584,
-0.40154454192594774
],
[
4.549484328856561,
2.0800472557001166,
1.4608709429531797
],
[
0.9533684165649877,
2.213401184975285,
3.814554918752147
],
[
2.7947294569685246,
6.343541493443476,
1.8750359491402655
],
[
2.914778884380185,
0.6003527669394902,
0.0552373615827023
],
[
-0.041050597520648886,
5.743188726503986,
1.7811571379280102
],
[
3.6882817315366494,
3.171770746721738,
-4.067856889190816
],
[
1.9203598702945477,
4.130140308468192,
-1.9781604192414355
]
] |
[
[
6.132973363171338,
0,
-2.9992764214930854
],
[
-1.7871045491362445,
6.343541493443476,
-3.654302923337837
],
[
0,
0,
7.7700442999999995
]
] |
[
40,
40,
40,
40,
40,
40,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.790309
| 0
| 0
| 46
| 46
|
[
"Ge",
"Ru",
"Zr"
] |
mp-1219295
|
mp-1219295
|
SmGdCo17
|
# generated using pymatgen
data_SmGdCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29863383
_cell_length_b 6.29863393
_cell_length_c 6.29863383
_cell_angle_alpha 83.24448011
_cell_angle_beta 83.24447827
_cell_angle_gamma 83.24448011
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGdCo17
_chemical_formula_sum 'Sm1 Gd1 Co17'
_cell_volume 245.05782886
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34464800 0.34464800 0.34464800 1
Gd Gd1 1 0.65562700 0.65562700 0.65562700 1
Co Co2 1 0.71301000 0.99968300 0.28705500 1
Co Co3 1 0.99968300 0.28705500 0.71301000 1
Co Co4 1 0.28705500 0.71301000 0.99968300 1
Co Co5 1 0.99968300 0.71301000 0.28705500 1
Co Co6 1 0.71301000 0.28705500 0.99968300 1
Co Co7 1 0.28705500 0.99968300 0.71301000 1
Co Co8 1 0.34492300 0.85026600 0.34492300 1
Co Co9 1 0.85026600 0.34492300 0.34492300 1
Co Co10 1 0.34492300 0.34492300 0.85026600 1
Co Co11 1 0.65561700 0.14979800 0.65561700 1
Co Co12 1 0.14979800 0.65561700 0.65561700 1
Co Co13 1 0.65561700 0.65561700 0.14979800 1
Co Co14 1 0.99952800 0.50037200 0.99952800 1
Co Co15 1 0.50037200 0.99952800 0.99952800 1
Co Co16 1 0.99952800 0.99952800 0.50037200 1
Co Co17 1 0.90357200 0.90357200 0.90357200 1
Co Co18 1 0.09608600 0.09608600 0.09608600 1
|
# generated using pymatgen
data_SmGdCo17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36731221
_cell_length_b 8.36731221
_cell_length_c 12.12515400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGdCo17
_chemical_formula_sum 'Sm3 Gd3 Co51'
_cell_volume 735.17349905
_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
Sm Sm0 1 0.33333333 0.66666667 0.01131467 1.0
Sm Sm1 1 0.00000000 0.00000000 0.34464800 1.0
Sm Sm2 1 0.66666667 0.33333333 0.67798133 1.0
Gd Gd3 1 0.33333333 0.66666667 0.32229367 1.0
Gd Gd4 1 0.00000000 0.00000000 0.65562700 1.0
Gd Gd5 1 0.66666667 0.33333333 0.98896033 1.0
Co Co6 1 0.37976067 0.04619433 0.33324933 1.0
Co Co7 1 0.66643367 0.62023933 0.33324933 1.0
Co Co8 1 0.95380567 0.33356633 0.33324933 1.0
Co Co9 1 0.66643367 0.04619433 0.33324933 1.0
Co Co10 1 0.37976067 0.33356633 0.33324933 1.0
Co Co11 1 0.95380567 0.62023933 0.33324933 1.0
Co Co12 1 0.16488567 0.83511433 0.18003733 1.0
Co Co13 1 0.67022867 0.83511433 0.18003733 1.0
Co Co14 1 0.16488567 0.32977133 0.18003733 1.0
Co Co15 1 0.50193967 0.49806033 0.15367733 1.0
Co Co16 1 0.99612067 0.49806033 0.15367733 1.0
Co Co17 1 0.50193967 0.00387933 0.15367733 1.0
Co Co18 1 0.49971867 0.50028133 0.49980933 1.0
Co Co19 1 0.00056267 0.50028133 0.49980933 1.0
Co Co20 1 0.49971867 0.99943733 0.49980933 1.0
Co Co21 1 0.33333333 0.66666667 0.57023867 1.0
Co Co22 1 0.33333333 0.66666667 0.76275267 1.0
Co Co23 1 0.04642733 0.37952767 0.66658267 1.0
Co Co24 1 0.33310033 0.95357267 0.66658267 1.0
Co Co25 1 0.62047233 0.66689967 0.66658267 1.0
Co Co26 1 0.33310033 0.37952767 0.66658267 1.0
Co Co27 1 0.04642733 0.66689967 0.66658267 1.0
Co Co28 1 0.62047233 0.95357267 0.66658267 1.0
Co Co29 1 0.83155233 0.16844767 0.51337067 1.0
Co Co30 1 0.33689533 0.16844767 0.51337067 1.0
Co Co31 1 0.83155233 0.66310467 0.51337067 1.0
Co Co32 1 0.16860633 0.83139367 0.48701067 1.0
Co Co33 1 0.66278733 0.83139367 0.48701067 1.0
Co Co34 1 0.16860633 0.33721267 0.48701067 1.0
Co Co35 1 0.16638533 0.83361467 0.83314267 1.0
Co Co36 1 0.66722933 0.83361467 0.83314267 1.0
Co Co37 1 0.16638533 0.33277067 0.83314267 1.0
Co Co38 1 0.00000000 0.00000000 0.90357200 1.0
Co Co39 1 0.00000000 0.00000000 0.09608600 1.0
Co Co40 1 0.71309400 0.71286100 0.99991600 1.0
Co Co41 1 0.99976700 0.28690600 0.99991600 1.0
Co Co42 1 0.28713900 0.00023300 0.99991600 1.0
Co Co43 1 0.99976700 0.71286100 0.99991600 1.0
Co Co44 1 0.71309400 0.00023300 0.99991600 1.0
Co Co45 1 0.28713900 0.28690600 0.99991600 1.0
Co Co46 1 0.49821900 0.50178100 0.84670400 1.0
Co Co47 1 0.00356200 0.50178100 0.84670400 1.0
Co Co48 1 0.49821900 0.99643800 0.84670400 1.0
Co Co49 1 0.83527300 0.16472700 0.82034400 1.0
Co Co50 1 0.32945400 0.16472700 0.82034400 1.0
Co Co51 1 0.83527300 0.67054600 0.82034400 1.0
Co Co52 1 0.83305200 0.16694800 0.16647600 1.0
Co Co53 1 0.33389600 0.16694800 0.16647600 1.0
Co Co54 1 0.83305200 0.66610400 0.16647600 1.0
Co Co55 1 0.66666667 0.33333333 0.23690533 1.0
Co Co56 1 0.66666667 0.33333333 0.42941933 1.0
|
[
[
4.530608358139138,
4.0763948784876884,
5.098959225887468
],
[
2.3807346160802894,
2.142055465596261,
2.67939044284071
],
[
0.19092002787517862,
1.7851239733413207,
4.703453248267062
],
[
4.45961074554229,
0.001971791001600125,
2.336120454783889
],
[
2.264455480451274,
4.434632604529177,
0.7428762835400589
],
[
1.7953033994613985,
0.001971791001600125,
4.703453194055186
],
[
4.648339275032586,
1.7851239733413216,
0.7428762029889795
],
[
0.47134357937475835,
4.434632604529177,
2.3361205895468444
],
[
1.3678356047088687,
4.074684334243399,
4.722396993892486
],
[
4.196019305816036,
0.9313695704529409,
4.722396898328579
],
[
4.528707216007141,
4.074684334243399,
1.9138490757753746
],
[
5.544652693802739,
2.1421176672051434,
3.0542435267279546
],
[
2.713805028928927,
5.288393227578447,
3.054243622381877
],
[
2.3808037485214526,
2.1421176672051434,
5.865436912990513
],
[
3.1254355756453402,
0.002935915939291103,
0.3735108690661189
],
[
0.33187780694200614,
3.107766544313661,
0.37351096346002105
],
[
0.003263051222918066,
0.002935915939291103,
3.147673258998631
],
[
0.6666303036515348,
0.5997976741397146,
0.7502570225373182
],
[
6.248978142187681,
5.622490509212333,
7.032893208090988
]
] |
[
[
6.254903325658558,
0,
0.7409276420897826
],
[
0.6583407906928659,
6.22016088832824,
0.7409278311967996
],
[
0,
0,
6.29863383
]
] |
[
62,
64,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.079792
| 0
| 0
| 160
| 160
|
[
"Co",
"Gd",
"Sm"
] |
mp-997101
|
mp-997101
|
AgO2F
|
# generated using pymatgen
data_AgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91959793
_cell_length_b 6.91959793
_cell_length_c 4.80947133
_cell_angle_alpha 79.73636306
_cell_angle_beta 79.73636306
_cell_angle_gamma 32.80304932
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO2F
_chemical_formula_sum 'Ag2 O4 F2'
_cell_volume 122.58489523
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.67060900 0.67060900 0.28758100 1
Ag Ag1 1 0.32939100 0.32939100 0.71241900 1
O O2 1 0.12959400 0.80583900 0.72346800 1
O O3 1 0.80583900 0.12959400 0.72346800 1
O O4 1 0.19416100 0.87040600 0.27653200 1
O O5 1 0.87040600 0.19416100 0.27653200 1
F F6 1 0.74296200 0.74296200 0.74321600 1
F F7 1 0.25703800 0.25703800 0.25678400 1
|
# generated using pymatgen
data_AgO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.27603000
_cell_length_b 3.90773200
_cell_length_c 4.80947133
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.70404622
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgO2F
_chemical_formula_sum 'Ag4 O8 F4'
_cell_volume 245.16979069
_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
Ag Ag0 1 0.82939100 0.50000000 0.28758100 1.0
Ag Ag1 1 0.67060900 0.00000000 0.71241900 1.0
Ag Ag2 1 0.32939100 0.00000000 0.28758100 1.0
Ag Ag3 1 0.17060900 0.50000000 0.71241900 1.0
O O4 1 0.53228350 0.33812250 0.72346800 1.0
O O5 1 0.53228350 0.66187750 0.72346800 1.0
O O6 1 0.96771650 0.83812250 0.27653200 1.0
O O7 1 0.96771650 0.16187750 0.27653200 1.0
O O8 1 0.03228350 0.83812250 0.72346800 1.0
O O9 1 0.03228350 0.16187750 0.72346800 1.0
O O10 1 0.46771650 0.33812250 0.27653200 1.0
O O11 1 0.46771650 0.66187750 0.27653200 1.0
F F12 1 0.75703800 0.50000000 0.74321600 1.0
F F13 1 0.74296200 0.00000000 0.25678400 1.0
F F14 1 0.25703800 0.00000000 0.74321600 1.0
F F15 1 0.24296200 0.50000000 0.25678400 1.0
|
[
[
1.1622538483653886,
1.3590459763977434,
3.9486118689958754
],
[
2.334222540392025,
3.3667390246897537,
1.0106307724753631
],
[
0.5453689825885725,
3.4189542231667693,
-0.3874316209505908
],
[
3.0804171057289484,
3.4189542231667693,
-1.1336101603117197
],
[
0.4160592830284657,
1.3068307779207278,
6.092852801782957
],
[
2.951107406168841,
1.3068307779207278,
5.3466742624218275
],
[
0.7760956221866424,
3.512279025368245,
2.636687664705841
],
[
2.7203807665707718,
1.213505975719252,
2.3225549767653972
]
] |
[
[
3.7487125570471886,
0,
-1.103414501195762
],
[
-0.25223616828977485,
4.725785001087497,
-0.8569407873329999
],
[
0,
0,
6.91959793
]
] |
[
47,
47,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -0.649724
| 0
| 0.00845
| 12
| 12
|
[
"Ag",
"F",
"O"
] |
mp-1078911
|
mp-1078911
|
TmSnPd
|
# generated using pymatgen
data_TmSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64487479
_cell_length_b 7.64487479
_cell_length_c 3.81595000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000680
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSnPd
_chemical_formula_sum 'Tm3 Sn3 Pd3'
_cell_volume 193.14080208
_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
Tm Tm0 1 0.00000000 0.40055900 0.50000000 1
Tm Tm1 1 0.59944100 0.59944100 0.50000000 1
Tm Tm2 1 0.40055900 0.00000000 0.50000000 1
Sn Sn3 1 0.00000000 0.73607400 0.00000000 1
Sn Sn4 1 0.26392600 0.26392600 0.00000000 1
Sn Sn5 1 0.73607400 0.00000000 0.00000000 1
Pd Pd6 1 0.33333300 0.66666700 0.00000000 1
Pd Pd7 1 0.66666700 0.33333300 0.00000000 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_TmSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64487479
_cell_length_b 7.64487479
_cell_length_c 3.81595000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSnPd
_chemical_formula_sum 'Tm3 Sn3 Pd3'
_cell_volume 193.14081553
_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
Tm Tm0 1 0.00000000 0.40055900 0.50000000 1.0
Tm Tm1 1 0.59944100 0.59944100 0.50000000 1.0
Tm Tm2 1 0.40055900 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.73607400 0.00000000 1.0
Sn Sn4 1 0.26392600 0.26392600 0.00000000 1.0
Sn Sn5 1 0.73607400 0.00000000 0.00000000 1.0
Pd Pd6 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd7 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9079750000000024,
6.620655323235176,
-0.7602132082371726
],
[
1.907975000000001,
2.6519630756197587,
6.113763404237519
],
[
1.9079750000000015,
3.968692247615417,
2.2913261655100885
],
[
3.81595,
2.63412573337127e-16,
5.62719356617446
],
[
3.8159500000000017,
4.873292246395009,
-2.8135962047132437
],
[
3.815950000000001,
1.747363076840167,
1.0088408192940017
],
[
3.8159500000000017,
4.413770215490118,
5.23836811712107e-7
],
[
3.815950000000001,
2.206885107745059,
3.8224376569184066
],
[
1.907975,
0,
1.1682977383015856e-16
]
] |
[
[
3.81595,
0,
2.336595476603171e-16
],
[
2.534763373692228e-15,
6.620655323235176,
-3.8224366092447823
],
[
0,
0,
7.64487479
]
] |
[
69,
69,
69,
50,
50,
50,
46,
46,
46
] |
[
1,
1,
1
] | -0.923696
| 0
| 0
| 189
| 189
|
[
"Pd",
"Sn",
"Tm"
] |
mp-1224530
|
mp-1224530
|
In3Cu3SiSe8
|
# generated using pymatgen
data_In3Cu3SiSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88229000
_cell_length_b 5.88229000
_cell_length_c 11.08495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Cu3SiSe8
_chemical_formula_sum 'In3 Cu3 Si1 Se8'
_cell_volume 383.55414475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.00000000 0.26613500 1
In In1 1 0.00000000 0.50000000 0.73386500 1
In In2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.50000000 0.26407700 1
Cu Cu4 1 0.50000000 0.00000000 0.73592300 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
Si Si6 1 0.00000000 0.00000000 0.50000000 1
Se Se7 1 0.77328500 0.26011600 0.39824900 1
Se Se8 1 0.25065300 0.77809900 0.86744000 1
Se Se9 1 0.22671500 0.73988400 0.39824900 1
Se Se10 1 0.74934700 0.22190100 0.86744000 1
Se Se11 1 0.22190100 0.25065300 0.13256000 1
Se Se12 1 0.73988400 0.77328500 0.60175100 1
Se Se13 1 0.77809900 0.74934700 0.13256000 1
Se Se14 1 0.26011600 0.22671500 0.60175100 1
|
# generated using pymatgen
data_In3Cu3SiSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88229000
_cell_length_b 5.88229000
_cell_length_c 11.08495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3Cu3SiSe8
_chemical_formula_sum 'In3 Cu3 Si1 Se8'
_cell_volume 383.55414475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.00000000 0.26613500 1.0
In In1 1 0.00000000 0.50000000 0.73386500 1.0
In In2 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.26407700 1.0
Cu Cu4 1 0.50000000 0.00000000 0.73592300 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Si Si6 1 0.00000000 0.00000000 0.50000000 1.0
Se Se7 1 0.77328500 0.26011600 0.39824900 1.0
Se Se8 1 0.25065300 0.77809900 0.86744000 1.0
Se Se9 1 0.22671500 0.73988400 0.39824900 1.0
Se Se10 1 0.74934700 0.22190100 0.86744000 1.0
Se Se11 1 0.22190100 0.25065300 0.13256000 1.0
Se Se12 1 0.73988400 0.77328500 0.60175100 1.0
Se Se13 1 0.77809900 0.74934700 0.13256000 1.0
Se Se14 1 0.26011600 0.22671500 0.60175100 1.0
|
[
[
2.941145,
0,
2.95009370052
],
[
-1.8009319050391212e-16,
2.941145,
8.13485829948
],
[
2.941145,
2.941145,
3.6018638100782424e-16
],
[
-1.8009319050391212e-16,
2.941145,
2.927280869304
],
[
2.941145,
0,
8.157671130696
],
[
0,
0,
0
],
[
0,
0,
5.542476
],
[
4.54868662265,
1.53007774564,
4.414571049048001
],
[
1.47441363537,
4.57700396671,
9.61553076288
],
[
1.3336033773499998,
4.35221225436,
4.414571049048001
],
[
4.40787636463,
1.30528603329,
9.61553076288
],
[
1.30528603329,
1.4744136353700001,
1.4694212371200002
],
[
4.35221225436,
4.54868662265,
6.6703809509520005
],
[
4.57700396671,
4.40787636463,
1.4694212371200006
],
[
1.53007774564,
1.33360337735,
6.6703809509520005
]
] |
[
[
5.88229,
0,
3.6018638100782424e-16
],
[
-3.6018638100782424e-16,
5.88229,
3.6018638100782424e-16
],
[
0,
0,
11.084952
]
] |
[
49,
49,
49,
29,
29,
29,
14,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.674233
| 0.6911
| 0.013786
| 81
| 81
|
[
"Cu",
"In",
"Se",
"Si"
] |
mp-1018012
|
mp-1018012
|
TiFeCoGe
|
# generated using pymatgen
data_TiFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11151198
_cell_length_b 4.11151198
_cell_length_c 4.11151198
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeCoGe
_chemical_formula_sum 'Ti1 Fe1 Co1 Ge1'
_cell_volume 49.14617032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81455600
_cell_length_b 5.81455600
_cell_length_c 5.81455600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiFeCoGe
_chemical_formula_sum 'Ti4 Fe4 Co4 Ge4'
_cell_volume 196.58468167
_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 0.50000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe6 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.25000000 1.0
Co Co8 1 0.75000000 0.75000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.25000000 0.75000000 0.75000000 1.0
Co Co11 1 0.25000000 0.25000000 0.25000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.373782548429372,
1.678517737056693,
4.11151198
],
[
3.5606738226440573,
2.5177766055850395,
6.16726797
],
[
1.1868912742146858,
0.8392588685283469,
2.055755990000001
],
[
0,
0,
0
]
] |
[
[
3.5606738226440573,
0,
2.0557559899999998
],
[
1.186891274214685,
3.357035474113386,
2.0557559899999998
],
[
0,
0,
4.11151198
]
] |
[
22,
26,
27,
32
] |
[
1,
1,
1
] | -0.467921
| 0
| 0.028119
| 216
| 216
|
[
"Ti",
"Fe",
"Co",
"Ge"
] |
mp-1070400
|
mp-1070400
|
Ba(NiAs)2
|
# generated using pymatgen
data_Ba(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47823184
_cell_length_b 6.47823184
_cell_length_c 4.18833608
_cell_angle_alpha 71.73793905
_cell_angle_beta 71.73793905
_cell_angle_gamma 37.58223259
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(NiAs)2
_chemical_formula_sum 'Ba1 Ni2 As2'
_cell_volume 101.16114835
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.74974900 0.74974900 0.77889500 1
Ni Ni2 1 0.25025100 0.25025100 0.22110500 1
As As3 1 0.34517800 0.34517800 0.63395500 1
As As4 1 0.65482200 0.65482200 0.36604500 1
|
# generated using pymatgen
data_Ba(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.26587401
_cell_length_b 4.17352200
_cell_length_c 4.18833608
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.32988504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(NiAs)2
_chemical_formula_sum 'Ba2 Ni4 As4'
_cell_volume 202.32229684
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.75025100 0.50000000 0.77889500 1.0
Ni Ni3 1 0.74974900 0.00000000 0.22110500 1.0
Ni Ni4 1 0.25025100 0.00000000 0.77889500 1.0
Ni Ni5 1 0.24974900 0.50000000 0.22110500 1.0
As As6 1 0.65482200 0.00000000 0.63395500 1.0
As As7 1 0.84517800 0.50000000 0.36604500 1.0
As As8 1 0.15482200 0.50000000 0.63395500 1.0
As As9 1 0.34517800 0.00000000 0.36604500 1.0
|
[
[
0,
0,
0
],
[
0.6409241616145904,
3.0783745202915767,
1.88365965461969
],
[
2.863570815396172,
0.8738584768281592,
1.9377292614193147
],
[
2.304139091015493,
2.5055378696890425,
0.29357378743067625
],
[
1.200355885995269,
1.446695127430694,
3.5278151286083284
]
] |
[
[
3.951070008368973,
0,
-1.3443703730575012
],
[
-0.4465750313582107,
3.9522329971197365,
-1.3124725509034947
],
[
0,
0,
6.47823184
]
] |
[
56,
28,
28,
33,
33
] |
[
1,
1,
1
] | -0.654923
| 0
| 0.000272
| 12
| 12
|
[
"As",
"Ba",
"Ni"
] |
mp-1225973
|
mp-1225973
|
CsSm2Ti2NbO10
|
# generated using pymatgen
data_CsSm2Ti2NbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87181336
_cell_length_b 3.87181336
_cell_length_c 15.61081109
_cell_angle_alpha 89.40300436
_cell_angle_beta 89.40300436
_cell_angle_gamma 89.66816861
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSm2Ti2NbO10
_chemical_formula_sum 'Cs1 Sm2 Ti2 Nb1 O10'
_cell_volume 233.99152601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50013000 0.50013000 0.51084500 1
Sm Sm1 1 0.48187000 0.48187000 0.84350700 1
Sm Sm2 1 0.47112200 0.47112200 0.12778600 1
Ti Ti3 1 0.01368800 0.01368800 0.99842300 1
Ti Ti4 1 0.99872700 0.99872700 0.71730700 1
Nb Nb5 1 0.99861400 0.99861400 0.27871500 1
O O6 1 0.50058100 0.99656100 0.75355800 1
O O7 1 0.99656100 0.50058100 0.75355800 1
O O8 1 0.50642700 0.01244300 0.24521500 1
O O9 1 0.01244300 0.50642700 0.24521500 1
O O10 1 0.02203300 0.02203300 0.87839100 1
O O11 1 0.03188800 0.03188800 0.12752900 1
O O12 1 0.00214800 0.00214800 0.60845500 1
O O13 1 0.99629700 0.99629700 0.39356000 1
O O14 1 0.53132100 0.06015200 0.00896800 1
O O15 1 0.06015200 0.53132100 0.00896800 1
|
# generated using pymatgen
data_CsSm2Ti2NbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49140401
_cell_length_b 5.45969201
_cell_length_c 15.61081109
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.84186013
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSm2Ti2NbO10
_chemical_formula_sum 'Cs2 Sm4 Ti4 Nb2 O20'
_cell_volume 467.98305332
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50013000 0.00000000 0.48915500 1.0
Cs Cs1 1 0.00013000 0.50000000 0.48915500 1.0
Sm Sm2 1 0.48187000 0.00000000 0.15649300 1.0
Sm Sm3 1 0.47112200 0.00000000 0.87221400 1.0
Sm Sm4 1 0.98187000 0.50000000 0.15649300 1.0
Sm Sm5 1 0.97112200 0.50000000 0.87221400 1.0
Ti Ti6 1 0.01368800 0.00000000 0.00157700 1.0
Ti Ti7 1 0.99872700 0.00000000 0.28269300 1.0
Ti Ti8 1 0.51368800 0.50000000 0.00157700 1.0
Ti Ti9 1 0.49872700 0.50000000 0.28269300 1.0
Nb Nb10 1 0.99861400 0.00000000 0.72128500 1.0
Nb Nb11 1 0.49861400 0.50000000 0.72128500 1.0
O O12 1 0.74857100 0.24799000 0.24644200 1.0
O O13 1 0.74857100 0.75201000 0.24644200 1.0
O O14 1 0.25943500 0.75300800 0.75478500 1.0
O O15 1 0.25943500 0.24699200 0.75478500 1.0
O O16 1 0.02203300 0.00000000 0.12160900 1.0
O O17 1 0.03188800 0.00000000 0.87247100 1.0
O O18 1 0.00214800 0.00000000 0.39154500 1.0
O O19 1 0.99629700 0.00000000 0.60644000 1.0
O O20 1 0.29573650 0.76441550 0.99103200 1.0
O O21 1 0.29573650 0.23558450 0.99103200 1.0
O O22 1 0.24857100 0.74799000 0.24644200 1.0
O O23 1 0.24857100 0.25201000 0.24644200 1.0
O O24 1 0.75943500 0.25300800 0.75478500 1.0
O O25 1 0.75943500 0.74699200 0.75478500 1.0
O O26 1 0.52203300 0.50000000 0.12160900 1.0
O O27 1 0.53188800 0.50000000 0.87247100 1.0
O O28 1 0.50214800 0.50000000 0.39154500 1.0
O O29 1 0.49629700 0.50000000 0.60644000 1.0
O O30 1 0.79573650 0.26441550 0.99103200 1.0
O O31 1 0.79573650 0.73558450 0.99103200 1.0
|
[
[
1.946297692253601,
1.9352670267210994,
7.676437592281685
],
[
2.017394969266726,
2.0059613590633627,
2.4847872353539424
],
[
2.0592434650683176,
2.047572678012686,
13.658639746454652
],
[
3.8403120200092697,
3.818547005540122,
0.10419741728583097
],
[
0.004956562630761119,
0.004928471252558322,
4.413169729643402
],
[
0.005396540303405429,
0.005365955346460531,
11.259955704471507
],
[
0.024303926631256065,
1.9335209618861395,
3.8674456946640077
],
[
1.9336278654972192,
0.013314228309147982,
3.8674456946640077
],
[
3.8342896730037603,
1.9108879352227843,
11.842557472755702
],
[
1.9326495330449645,
3.8233670736543672,
11.842557472755702
],
[
3.8078198635648817,
3.78623899878239,
1.977320989692184
],
[
3.769448359459496,
3.748084965637099,
13.698090689820342
],
[
3.8852442531270936,
3.863224584687423,
6.192845284769116
],
[
0.014418029396472873,
0.014336315041807806,
9.467319048660174
],
[
3.649031575654909,
1.8145098021818036,
15.52763582590617
],
[
1.8352200289160545,
3.6386597405920975,
15.52763582590617
]
] |
[
[
3.8716031867000487,
0,
0.04034178241616253
],
[
0.02200453581500733,
3.8715406540122417,
0.04034178241616253
],
[
0,
0,
15.61081109
]
] |
[
55,
62,
62,
22,
22,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.400994
| 1.4741
| 0.063571
| 8
| 8
|
[
"Cs",
"Nb",
"O",
"Sm",
"Ti"
] |
mp-6462
|
mp-6462
|
VAg(PS3)2
|
# generated using pymatgen
data_VAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82041900
_cell_length_b 5.89305600
_cell_length_c 7.48364255
_cell_angle_alpha 75.37397698
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAg(PS3)2
_chemical_formula_sum 'V2 Ag2 P4 S12'
_cell_volume 461.73320856
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93175300 0.75000000 0.00000000 1
V V1 1 0.06824700 0.25000000 0.00000000 1
Ag Ag2 1 0.43652300 0.25000000 0.00000000 1
Ag Ag3 1 0.56347700 0.75000000 0.00000000 1
P P4 1 0.24797000 0.70888300 0.15377000 1
P P5 1 0.75203000 0.20888300 0.15377000 1
P P6 1 0.75203000 0.29111700 0.84623000 1
P P7 1 0.24797000 0.79111700 0.84623000 1
S S8 1 0.91999100 0.01367200 0.20875800 1
S S9 1 0.60446000 0.47400400 0.74140000 1
S S10 1 0.22769600 0.02432700 0.21304000 1
S S11 1 0.22769600 0.47567300 0.78696000 1
S S12 1 0.39554000 0.97400400 0.74140000 1
S S13 1 0.77230400 0.52432700 0.21304000 1
S S14 1 0.77230400 0.97567300 0.78696000 1
S S15 1 0.91999100 0.48632800 0.79124200 1
S S16 1 0.08000900 0.98632800 0.79124200 1
S S17 1 0.08000900 0.51367200 0.20875800 1
S S18 1 0.39554000 0.52599600 0.25860000 1
S S19 1 0.60446000 0.02599600 0.25860000 1
|
# generated using pymatgen
data_VAg(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89305600
_cell_length_b 10.82041900
_cell_length_c 7.48364255
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.62602302
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAg(PS3)2
_chemical_formula_sum 'V2 Ag2 P4 S12'
_cell_volume 461.73320853
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.93175300 0.00000000 1.0
V V1 1 0.75000000 0.06824700 0.00000000 1.0
Ag Ag2 1 0.75000000 0.43652300 0.00000000 1.0
Ag Ag3 1 0.25000000 0.56347700 0.00000000 1.0
P P4 1 0.29111700 0.24797000 0.15377000 1.0
P P5 1 0.79111700 0.75203000 0.15377000 1.0
P P6 1 0.70888300 0.75203000 0.84623000 1.0
P P7 1 0.20888300 0.24797000 0.84623000 1.0
S S8 1 0.98632800 0.91999100 0.20875800 1.0
S S9 1 0.52599600 0.60446000 0.74140000 1.0
S S10 1 0.97567300 0.22769600 0.21304000 1.0
S S11 1 0.52432700 0.22769600 0.78696000 1.0
S S12 1 0.02599600 0.39554000 0.74140000 1.0
S S13 1 0.47567300 0.77230400 0.21304000 1.0
S S14 1 0.02432700 0.77230400 0.78696000 1.0
S S15 1 0.51367200 0.91999100 0.79124200 1.0
S S16 1 0.01367200 0.08000900 0.79124200 1.0
S S17 1 0.48632800 0.08000900 0.20875800 1.0
S S18 1 0.47400400 0.39554000 0.25860000 1.0
S S19 1 0.97400400 0.60446000 0.25860000 1.0
|
[
[
-0.4164220004677346,
7.241131999612129,
0.738461135493
],
[
2.530105999532265,
7.241131999612129,
10.081957864507
],
[
2.530105999532265,
7.241131999612129,
6.097057236863001
],
[
-0.4164220004677346,
7.241131999612129,
4.723361763137
],
[
1.424991767260076,
1.1134688675803568,
8.137279700570001
],
[
4.371519767260075,
1.113468867580357,
2.6831392994300005
],
[
2.578378232272187,
6.127663132031773,
2.683139299430001
],
[
-0.3681497677278116,
6.127663132031772,
8.137279700570001
],
[
5.417999068282356,
1.511644233975029,
0.8657309037710016
],
[
1.6987106830292205,
5.368575264512432,
4.27990853126
],
[
5.347116921148353,
1.5426507611973683,
8.356652875376
],
[
1.602781078383911,
5.698481238414762,
8.356652875376
],
[
-1.2478173169707787,
5.368575264512432,
6.54051046874
],
[
2.4005889211483535,
1.542650761197368,
2.463766124624
],
[
-1.3437469216160882,
5.698481238414761,
2.463766124624
],
[
1.5318989312499085,
5.7294877656371,
0.8657309037710017
],
[
-1.4146290687500909,
5.7294877656371,
9.954688096228999
],
[
2.4714710682823555,
1.5116442339750287,
9.954688096228999
],
[
2.3046593165030433,
1.8725567350996966,
6.54051046874
],
[
5.251187316503042,
1.8725567350996966,
4.27990853126
]
] |
[
[
5.893055999999999,
0,
3.6084560837980517e-16
],
[
-1.8896860004677343,
7.241131999612129,
4.5824094474102185e-16
],
[
0,
0,
10.820419
]
] |
[
23,
23,
47,
47,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.680725
| 0.0286
| 0.004814
| 13
| 13
|
[
"Ag",
"P",
"S",
"V"
] |
mp-1209822
|
mp-1209822
|
Nd4S7
|
# generated using pymatgen
data_Nd4S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60750800
_cell_length_b 5.60750800
_cell_length_c 8.08470800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4S7
_chemical_formula_sum 'Nd4 S7'
_cell_volume 254.21673848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24654200 0.24654200 0.27220300 1
Nd Nd1 1 0.75345800 0.75345800 0.27220300 1
Nd Nd2 1 0.24654200 0.75345800 0.72779700 1
Nd Nd3 1 0.75345800 0.24654200 0.72779700 1
S S4 1 0.25295200 0.25295200 0.63566100 1
S S5 1 0.74704800 0.74704800 0.63566100 1
S S6 1 0.25295200 0.74704800 0.36433900 1
S S7 1 0.74704800 0.25295200 0.36433900 1
S S8 1 0.00000000 0.00000000 0.00000000 1
S S9 1 0.50000000 0.00000000 0.00000000 1
S S10 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Nd4S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60750800
_cell_length_b 5.60750800
_cell_length_c 8.08470800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4S7
_chemical_formula_sum 'Nd4 S7'
_cell_volume 254.21673848
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24654200 0.24654200 0.27220300 1.0
Nd Nd1 1 0.75345800 0.75345800 0.27220300 1.0
Nd Nd2 1 0.24654200 0.75345800 0.72779700 1.0
Nd Nd3 1 0.75345800 0.24654200 0.72779700 1.0
S S4 1 0.25295200 0.25295200 0.63566100 1.0
S S5 1 0.74704800 0.74704800 0.63566100 1.0
S S6 1 0.25295200 0.74704800 0.36433900 1.0
S S7 1 0.74704800 0.25295200 0.36433900 1.0
S S8 1 0.00000000 0.00000000 0.00000000 1.0
S S9 1 0.50000000 0.00000000 0.00000000 1.0
S S10 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.382486237336,
1.382486237336,
2.2006817717239997
],
[
4.225021762664,
4.225021762664,
2.200681771724
],
[
1.3824862373359998,
4.225021762664,
5.884026228276
],
[
4.225021762664,
1.382486237336,
5.884026228276
],
[
1.418430363616,
1.418430363616,
5.139133571988
],
[
4.189077636384001,
4.189077636384001,
5.139133571988
],
[
1.4184303636159998,
4.189077636384001,
2.945574428012
],
[
4.189077636384001,
1.418430363616,
2.945574428012
],
[
0,
0,
0
],
[
2.803754,
0,
1.7168041808482941e-16
],
[
-1.7168041808482941e-16,
2.803754,
1.7168041808482941e-16
]
] |
[
[
5.607508,
0,
3.4336083616965883e-16
],
[
-3.4336083616965883e-16,
5.607508,
3.4336083616965883e-16
],
[
0,
0,
8.084708
]
] |
[
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.157326
| 0
| 0.050159
| 111
| 111
|
[
"Nd",
"S"
] |
mp-755540
|
mp-755540
|
Li2VCrO4
|
# generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96773701
_cell_length_b 5.17641200
_cell_length_c 5.14394077
_cell_angle_alpha 81.06165141
_cell_angle_beta 90.00407438
_cell_angle_gamma 73.35106976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li2 V1 Cr1 O4'
_cell_volume 74.70719471
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50104600 0.99788300 0.50741700 1
Li Li1 1 0.99896300 0.00211400 0.99256300 1
V V2 1 0.74999800 0.50000100 0.25000400 1
Cr Cr3 1 0.25000000 0.50000000 0.75000300 1
O O4 1 0.13642000 0.72732900 0.38106600 1
O O5 1 0.36357900 0.27267000 0.11894100 1
O O6 1 0.63566000 0.72885900 0.87394300 1
O O7 1 0.86433400 0.27114200 0.62606400 1
|
# generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91881562
_cell_length_b 2.96773701
_cell_length_c 5.14394077
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.33411177
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li4 V2 Cr2 O8'
_cell_volume 149.41439131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24894100 0.50000000 0.74258700 1.0
Li Li1 1 0.75105900 0.50000000 0.25741300 1.0
Li Li2 1 0.74894100 0.00000000 0.74258700 1.0
Li Li3 1 0.25105900 0.00000000 0.25741300 1.0
V V4 1 0.00000000 0.50000000 0.00000000 1.0
V V5 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.11366400 0.00000000 0.86893800 1.0
O O9 1 0.88633600 0.00000000 0.13106200 1.0
O O10 1 0.11442900 0.50000000 0.37606100 1.0
O O11 1 0.88557100 0.50000000 0.62393900 1.0
O O12 1 0.61366400 0.50000000 0.86893800 1.0
O O13 1 0.38633600 0.50000000 0.13106200 1.0
O O14 1 0.61442900 0.00000000 0.37606100 1.0
O O15 1 0.38557100 0.00000000 0.62393900 1.0
|
[
[
1.3031688986302064,
2.57556321019088,
-0.8206081325287832
],
[
2.6027723499162128,
5.038082576257183,
3.52279586678901
],
[
2.072640639914762,
1.2689781871726036,
1.7506864232712096
],
[
0.5312925783867843,
3.8068888790339916,
1.7762177550239135
],
[
0.2966653100148361,
1.9342268198633432,
0.9909062733534931
],
[
1.0053004612929968,
0.6037244786503281,
3.3607567831339518
],
[
1.5981798039570965,
4.435987439529714,
0.16457605801534772
],
[
2.30771233136533,
3.177795394369805,
2.537582145740751
]
] |
[
[
2.8433242778782213,
0,
-0.8502764323160029
],
[
-0.23938369724223887,
5.075831535385848,
-0.7992223189735045
],
[
0,
0,
5.176411999999999
]
] |
[
3,
3,
23,
24,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.449153
| 0.977
| 0.002049
| 12
| 12
|
[
"Cr",
"Li",
"O",
"V"
] |
mp-570684
|
mp-570684
|
ZrOs2
|
# generated using pymatgen
data_ZrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24298234
_cell_length_b 5.24298234
_cell_length_c 8.61142100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000433
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrOs2
_chemical_formula_sum 'Zr4 Os8'
_cell_volume 205.00394799
_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 0.33333300 0.66666700 0.43328000 1
Zr Zr1 1 0.66666700 0.33333300 0.56672000 1
Zr Zr2 1 0.66666700 0.33333300 0.93328000 1
Zr Zr3 1 0.33333300 0.66666700 0.06672000 1
Os Os4 1 0.00000000 0.00000000 0.50000000 1
Os Os5 1 0.00000000 0.00000000 0.00000000 1
Os Os6 1 0.82742200 0.17257800 0.25000000 1
Os Os7 1 0.82742200 0.65484400 0.25000000 1
Os Os8 1 0.34515600 0.17257800 0.25000000 1
Os Os9 1 0.17257800 0.82742200 0.75000000 1
Os Os10 1 0.17257800 0.34515600 0.75000000 1
Os Os11 1 0.65484400 0.82742200 0.75000000 1
|
# generated using pymatgen
data_ZrOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24298234
_cell_length_b 5.24298234
_cell_length_c 8.61142100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrOs2
_chemical_formula_sum 'Zr4 Os8'
_cell_volume 205.00395668
_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 0.33333333 0.66666667 0.43328000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.56672000 1.0
Zr Zr2 1 0.66666667 0.33333333 0.93328000 1.0
Zr Zr3 1 0.33333333 0.66666667 0.06672000 1.0
Os Os4 1 0.00000000 0.00000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
Os Os6 1 0.82742200 0.17257800 0.25000000 1.0
Os Os7 1 0.82742200 0.65484400 0.25000000 1.0
Os Os8 1 0.34515600 0.17257800 0.25000000 1.0
Os Os9 1 0.17257800 0.82742200 0.75000000 1.0
Os Os10 1 0.17257800 0.34515600 0.75000000 1.0
Os Os11 1 0.65484400 0.82742200 0.75000000 1.0
|
[
[
2.6214909984288353,
1.5135186656966118,
4.880264509120001
],
[
-8.601631257953129e-16,
3.0270373313932235,
3.7311564908799997
],
[
-8.601631257953129e-16,
3.0270373313932235,
0.5745540091200008
],
[
2.6214909984288353,
1.5135186656966118,
8.036866990880002
],
[
0,
0,
4.3057105
],
[
0,
0,
0
],
[
-1.274226442226669e-16,
1.5672001457315388,
6.45856575
],
[
-1.2642559778482816,
3.7569559242240653,
6.458565750000001
],
[
1.26425597784828,
3.756955924224065,
6.458565750000001
],
[
2.621490998428834,
2.973355851358296,
2.1528552500000013
],
[
3.8857469762771153,
0.7836000728657696,
2.1528552500000013
],
[
1.3572350205805546,
0.7836000728657695,
2.1528552499999996
]
] |
[
[
5.2429819968576705,
0,
1.4852159221432604e-15
],
[
-2.6214909984288366,
4.540555997089835,
3.2104007703335507e-16
],
[
0,
0,
8.611421
]
] |
[
40,
40,
40,
40,
76,
76,
76,
76,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.387801
| 0
| 0
| 194
| 194
|
[
"Zr",
"Os"
] |
mp-19884
|
mp-19884
|
Mn3P
|
# generated using pymatgen
data_Mn3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70221628
_cell_length_b 6.70221628
_cell_length_c 6.70221628
_cell_angle_alpha 96.32366705
_cell_angle_beta 96.32366705
_cell_angle_gamma 141.23405379
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3P
_chemical_formula_sum 'Mn12 P4'
_cell_volume 177.82252175
_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 0.63127400 0.95724400 0.61483400 1
Mn Mn1 1 0.98356000 0.36872600 0.32597000 1
Mn Mn2 1 0.04275600 0.65759000 0.67403000 1
Mn Mn3 1 0.34241000 0.01644000 0.38516600 1
Mn Mn4 1 0.58368400 0.53681200 0.60723200 1
Mn Mn5 1 0.02354800 0.41631600 0.95312800 1
Mn Mn6 1 0.46318800 0.07042000 0.04687200 1
Mn Mn7 1 0.92958000 0.97645200 0.39276800 1
Mn Mn8 1 0.30164400 0.32451800 0.18921700 1
Mn Mn9 1 0.88757400 0.69835600 0.02287400 1
Mn Mn10 1 0.67548200 0.86469900 0.97712600 1
Mn Mn11 1 0.13530100 0.11242600 0.81078300 1
P P12 1 0.78297000 0.53273200 0.33142800 1
P P13 1 0.54845800 0.21703000 0.74976200 1
P P14 1 0.46726800 0.79869600 0.25023800 1
P P15 1 0.20130400 0.45154200 0.66857200 1
|
# generated using pymatgen
data_Mn3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94114400
_cell_length_b 8.94114400
_cell_length_c 4.44867400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3P
_chemical_formula_sum 'Mn24 P8'
_cell_volume 355.64504305
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.97040200 0.64443200 0.01315800 1.0
Mn Mn1 1 0.85556800 0.47040200 0.48684200 1.0
Mn Mn2 1 0.14443200 0.52959800 0.48684200 1.0
Mn Mn3 1 0.02959800 0.35556800 0.01315800 1.0
Mn Mn4 1 0.28018000 0.32705200 0.74336800 1.0
Mn Mn5 1 0.17294800 0.78018000 0.75663200 1.0
Mn Mn6 1 0.82705200 0.21982000 0.75663200 1.0
Mn Mn7 1 0.71982000 0.67294800 0.74336800 1.0
Mn Mn8 1 0.60604550 0.58317150 0.28152750 1.0
Mn Mn9 1 0.91682850 0.10604550 0.21847250 1.0
Mn Mn10 1 0.08317150 0.89395450 0.21847250 1.0
Mn Mn11 1 0.39395450 0.41682850 0.28152750 1.0
Mn Mn12 1 0.47040200 0.14443200 0.51315800 1.0
Mn Mn13 1 0.35556800 0.97040200 0.98684200 1.0
Mn Mn14 1 0.64443200 0.02959800 0.98684200 1.0
Mn Mn15 1 0.52959800 0.85556800 0.51315800 1.0
Mn Mn16 1 0.78018000 0.82705200 0.24336800 1.0
Mn Mn17 1 0.67294800 0.28018000 0.25663200 1.0
Mn Mn18 1 0.32705200 0.71982000 0.25663200 1.0
Mn Mn19 1 0.21982000 0.17294800 0.24336800 1.0
Mn Mn20 1 0.10604550 0.08317150 0.78152750 1.0
Mn Mn21 1 0.41682850 0.60604550 0.71847250 1.0
Mn Mn22 1 0.58317150 0.39395450 0.71847250 1.0
Mn Mn23 1 0.89395450 0.91682850 0.78152750 1.0
P P24 1 0.04059500 0.29083300 0.50786300 1.0
P P25 1 0.20916700 0.54059500 0.99213700 1.0
P P26 1 0.79083300 0.45940500 0.99213700 1.0
P P27 1 0.95940500 0.70916700 0.50786300 1.0
P P28 1 0.54059500 0.79083300 0.00786300 1.0
P P29 1 0.70916700 0.04059500 0.49213700 1.0
P P30 1 0.29083300 0.95940500 0.49213700 1.0
P P31 1 0.45940500 0.20916700 0.00786300 1.0
|
[
[
2.7270178875505997,
3.8871917749818157,
5.47691862493631
],
[
0.8633980847679231,
2.0608943273970253,
4.424512536530185
],
[
5.54183135931518,
4.261449223840896,
4.531201789724953
],
[
3.457339839218558,
2.435151776256106,
3.4010882612052216
],
[
5.175142846845081,
3.839129319305306,
2.1348732977783937
],
[
3.943696574434526,
6.026002664304298,
5.457277819396943
],
[
0.19716972121686518,
0.29634088693362387,
2.701784649879566
],
[
3.273578028355789,
2.483214231932616,
7.539785445341767
],
[
0.9648218972307875,
1.1962948797345856,
6.888354964624818
],
[
2.882675543129108,
0.14461728639101565,
2.282367470624146
],
[
5.7749947103355295,
6.177726264846906,
7.465810878472298
],
[
2.9670908236277795,
5.126048671503336,
1.197199826678417
],
[
1.540201701452354,
2.0954016784996816,
2.2190254183597404
],
[
3.534102748843681,
4.740252945663248,
3.464675807045268
],
[
2.8266854525286242,
1.5820906055746748,
5.475403130267723
],
[
4.688597268027602,
4.22694187273824,
6.674616856723939
]
] |
[
[
4.19652905673248,
0,
1.4764295507220955
],
[
2.0982645286936505,
6.322343551237922,
0.7382147754762393
],
[
0,
0,
6.70221628
]
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.358907
| 0
| 0.026494
| 82
| 82
|
[
"Mn",
"P"
] |
mp-862319
|
mp-862319
|
Ac2CdSn
|
# generated using pymatgen
data_Ac2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78170668
_cell_length_b 5.78170668
_cell_length_c 5.78170668
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2CdSn
_chemical_formula_sum 'Ac2 Cd1 Sn1'
_cell_volume 136.66369773
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ac2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17656800
_cell_length_b 8.17656800
_cell_length_c 8.17656800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2CdSn
_chemical_formula_sum 'Ac8 Cd4 Sn4'
_cell_volume 546.65479104
_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
Ac Ac0 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac7 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
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.6690349540367289,
1.1801859340367498,
2.8908533400000005
],
[
5.007104862110185,
3.540557802110246,
8.672560019999999
],
[
3.338069908073457,
2.3603718680734973,
5.781706679999999
],
[
0,
0,
0
]
] |
[
[
5.007104862110186,
0,
2.890853339999999
],
[
1.6690349540367277,
4.720743736146995,
2.890853339999999
],
[
0,
0,
5.781706679999999
]
] |
[
89,
89,
48,
50
] |
[
1,
1,
1
] | -0.465517
| 0
| 0
| 225
| 225
|
[
"Ac",
"Cd",
"Sn"
] |
mp-1227426
|
mp-1227426
|
BiTeRh
|
# generated using pymatgen
data_BiTeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60424500
_cell_length_b 6.60424500
_cell_length_c 6.60424500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeRh
_chemical_formula_sum 'Bi4 Te4 Rh4'
_cell_volume 288.05109347
_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
Bi Bi0 1 0.13019900 0.86980100 0.36980100 1
Bi Bi1 1 0.86980100 0.36980100 0.13019900 1
Bi Bi2 1 0.36980100 0.13019900 0.86980100 1
Bi Bi3 1 0.63019900 0.63019900 0.63019900 1
Te Te4 1 0.87254800 0.12745200 0.62745200 1
Te Te5 1 0.12745200 0.62745200 0.87254800 1
Te Te6 1 0.62745200 0.87254800 0.12745200 1
Te Te7 1 0.37254800 0.37254800 0.37254800 1
Rh Rh8 1 0.49410600 0.50589400 0.00589400 1
Rh Rh9 1 0.50589400 0.00589400 0.49410600 1
Rh Rh10 1 0.00589400 0.49410600 0.50589400 1
Rh Rh11 1 0.99410600 0.99410600 0.99410600 1
|
# generated using pymatgen
data_BiTeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60424500
_cell_length_b 6.60424500
_cell_length_c 6.60424500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiTeRh
_chemical_formula_sum 'Bi4 Te4 Rh4'
_cell_volume 288.05109347
_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
Bi Bi0 1 0.13019900 0.86980100 0.36980100 1.0
Bi Bi1 1 0.86980100 0.36980100 0.13019900 1.0
Bi Bi2 1 0.36980100 0.13019900 0.86980100 1.0
Bi Bi3 1 0.63019900 0.63019900 0.63019900 1.0
Te Te4 1 0.87254800 0.12745200 0.62745200 1.0
Te Te5 1 0.12745200 0.62745200 0.87254800 1.0
Te Te6 1 0.62745200 0.87254800 0.12745200 1.0
Te Te7 1 0.37254800 0.37254800 0.37254800 1.0
Rh Rh8 1 0.49410600 0.50589400 0.00589400 1.0
Rh Rh9 1 0.50589400 0.00589400 0.49410600 1.0
Rh Rh10 1 0.00589400 0.49410600 0.50589400 1.0
Rh Rh11 1 0.99410600 0.99410600 0.99410600 1.0
|
[
[
0.8598660947549996,
5.744378905245,
2.442256405245
],
[
5.744378905245,
2.4422564052449998,
0.8598660947550005
],
[
2.4422564052449998,
0.859866094755,
5.744378905245
],
[
4.161988594755,
4.161988594755,
4.161988594755
],
[
5.76252076626,
0.84172423374,
4.14384673374
],
[
0.8417242337399998,
4.14384673374,
5.76252076626
],
[
4.14384673374,
5.76252076626,
0.8417242337400006
],
[
2.46039826626,
2.46039826626,
2.46039826626
],
[
3.26319707997,
3.3410479200299994,
0.0389254200300004
],
[
3.3410479200299994,
0.03892542003,
3.26319707997
],
[
0.0389254200299998,
3.26319707997,
3.34104792003
],
[
6.56531957997,
6.56531957997,
6.565319579970001
]
] |
[
[
6.604245,
0,
4.043933750017456e-16
],
[
-4.043933750017456e-16,
6.604245,
4.043933750017456e-16
],
[
0,
0,
6.604245
]
] |
[
83,
83,
83,
83,
52,
52,
52,
52,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.507923
| 0.2057
| 0
| 198
| 198
|
[
"Bi",
"Rh",
"Te"
] |
mp-752632
|
mp-752632
|
LiMn2(CO3)4
|
# generated using pymatgen
data_LiMn2(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21385300
_cell_length_b 6.69075239
_cell_length_c 7.58371487
_cell_angle_alpha 91.72632715
_cell_angle_beta 89.84927544
_cell_angle_gamma 112.07749276
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2(CO3)4
_chemical_formula_sum 'Li1 Mn2 C4 O12'
_cell_volume 245.03466606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21618800 0.83147700 0.44246800 1
Mn Mn1 1 0.00453800 0.00332400 0.00273200 1
Mn Mn2 1 0.50550900 0.48350800 0.49863200 1
C C3 1 0.24854400 0.11506500 0.73746500 1
C C4 1 0.23699000 0.36881700 0.23218500 1
C C5 1 0.77403600 0.64459300 0.76104000 1
C C6 1 0.73549700 0.87994000 0.26338500 1
O O7 1 0.98913200 0.09349800 0.76126800 1
O O8 1 0.36401200 0.08177600 0.87945600 1
O O9 1 0.36460100 0.15487100 0.58853500 1
O O10 1 0.09232100 0.29490000 0.09115300 1
O O11 1 0.14018300 0.44311500 0.36581700 1
O O12 1 0.48853300 0.37568200 0.25144900 1
O O13 1 0.50675100 0.58361600 0.74765100 1
O O14 1 0.89804300 0.62233600 0.61645000 1
O O15 1 0.90413500 0.71188600 0.90802300 1
O O16 1 0.59263300 0.81998900 0.40048600 1
O O17 1 0.64056600 0.92573400 0.11831000 1
O O18 1 0.99891700 0.90288000 0.25250500 1
|
# generated using pymatgen
data_LiMn2(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21385300
_cell_length_b 6.69075239
_cell_length_c 7.58371487
_cell_angle_alpha 91.72632715
_cell_angle_beta 89.84927544
_cell_angle_gamma 112.07749276
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2(CO3)4
_chemical_formula_sum 'Li1 Mn2 C4 O12'
_cell_volume 245.03466628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21618800 0.83147700 0.44246800 1.0
Mn Mn1 1 0.00453800 0.00332400 0.00273200 1.0
Mn Mn2 1 0.50550900 0.48350800 0.49863200 1.0
C C3 1 0.24854400 0.11506500 0.73746500 1.0
C C4 1 0.23699000 0.36881700 0.23218500 1.0
C C5 1 0.77403600 0.64459300 0.76104000 1.0
C C6 1 0.73549700 0.87994000 0.26338500 1.0
O O7 1 0.98913200 0.09349800 0.76126800 1.0
O O8 1 0.36401200 0.08177600 0.87945600 1.0
O O9 1 0.36460100 0.15487100 0.58853500 1.0
O O10 1 0.09232100 0.29490000 0.09115300 1.0
O O11 1 0.14018300 0.44311500 0.36581700 1.0
O O12 1 0.48853300 0.37568200 0.25144900 1.0
O O13 1 0.50675100 0.58361600 0.74765100 1.0
O O14 1 0.89804300 0.62233600 0.61645000 1.0
O O15 1 0.90413500 0.71188600 0.90802300 1.0
O O16 1 0.59263300 0.81998900 0.40048600 1.0
O O17 1 0.64056600 0.92573400 0.11831000 1.0
O O18 1 0.99891700 0.90288000 0.25250500 1.0
|
[
[
6.177221142600266,
5.152743155040424,
4.4065088652947
],
[
5.19853199806128,
0.020599148560157852,
7.577319666180192
],
[
3.793862411637001,
2.996345704580265,
3.9064713498576884
],
[
4.207271633744139,
0.7130689016469804,
2.024490156580847
],
[
4.90551242624928,
2.2855945170011247,
5.907694962767441
],
[
2.7988175646048266,
3.994604984307409,
1.945229541723453
],
[
3.5914786192472525,
5.453073039718802,
5.767268884015902
],
[
0.2917428440465181,
0.5794161227670394,
1.8294701708055785
],
[
3.5215431223846623,
0.5067737583199363,
0.93937735412471
],
[
3.702252480667746,
0.9597505224609526,
3.160364399417039
],
[
5.473945681882343,
1.8275237395880115,
6.964326788125507
],
[
5.597053116791046,
2.746026388157144,
4.910571448067246
],
[
3.611269178325366,
2.3281375840485024,
5.759535904200109
],
[
4.039085015642277,
3.616724634802974,
2.038143239386181
],
[
2.0963055041411116,
3.8566762088851974,
3.0355718489920287
],
[
2.2896953832826203,
4.411626194914721,
0.8423317177726859
],
[
4.185615148193464,
5.08155091115983,
4.717409606230534
],
[
4.201571504158998,
5.736862874003961,
6.878008721632067
],
[
2.2757274868948993,
5.595234432008219,
5.8507905415046
]
] |
[
[
5.213834959385726,
0,
0.013715753579408093
],
[
2.5142664624688607,
6.197096438073962,
0.20156248958092343
],
[
0,
0,
7.58371487
]
] |
[
3,
25,
25,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.816365
| 1.1972
| 0.072528
| 1
| 1
|
[
"C",
"Li",
"Mn",
"O"
] |
mp-568371
|
mp-568371
|
Tm(SiRu)2
|
# generated using pymatgen
data_Tm(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58617030
_cell_length_b 5.58617030
_cell_length_c 5.58617030
_cell_angle_alpha 136.13176984
_cell_angle_beta 136.13176984
_cell_angle_gamma 63.77668267
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(SiRu)2
_chemical_formula_sum 'Tm1 Si2 Ru2'
_cell_volume 82.60861286
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.36942900 0.36942900 0.00000000 1
Si Si2 1 0.63057100 0.63057100 0.00000000 1
Ru Ru3 1 0.25000000 0.75000000 0.50000000 1
Ru Ru4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Tm(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17331800
_cell_length_b 4.17331800
_cell_length_c 9.48620199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(SiRu)2
_chemical_formula_sum 'Tm2 Si4 Ru4'
_cell_volume 165.21722539
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.63057100 1.0
Si Si3 1 0.50000000 0.50000000 0.86942900 1.0
Si Si4 1 0.50000000 0.50000000 0.13057100 1.0
Si Si5 1 0.00000000 0.00000000 0.36942900 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.1982338038552456,
1.4112155933458077,
2.975579467805157
],
[
2.0452414074986156,
2.4087757807634467,
-0.5072129885995249
],
[
0.4969922979384081,
2.8649935305819403,
1.2341832395485497
],
[
2.746482913415452,
0.9549978435273133,
1.2341832396570818
]
] |
[
[
3.871228221153975,
0,
-1.5589019102886523
],
[
-0.6277530098001141,
3.8199913741092537,
-1.5589019105057165
],
[
0,
0,
5.5861703
]
] |
[
69,
14,
14,
44,
44
] |
[
1,
1,
1
] | -0.878835
| 0
| 0
| 139
| 139
|
[
"Tm",
"Si",
"Ru"
] |
mp-1308804
|
mp-1308804
|
Li2V3WO8
|
# generated using pymatgen
data_Li2V3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21174717
_cell_length_b 6.10754790
_cell_length_c 6.10153905
_cell_angle_alpha 59.58675951
_cell_angle_beta 58.72177116
_cell_angle_gamma 58.71992537
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V3WO8
_chemical_formula_sum 'Li2 V3 W1 O8'
_cell_volume 159.96021735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13378400 0.12787200 0.12779300 1
Li Li1 1 0.86621500 0.87212900 0.87221100 1
V V2 1 0.00000700 0.49999600 0.49999500 1
V V3 1 0.49999900 0.00000200 0.49999900 1
V V4 1 0.49999900 0.50000400 0.00000100 1
W W5 1 0.50000200 0.49999700 0.49999400 1
O O6 1 0.27248900 0.26214600 0.26168700 1
O O7 1 0.26212200 0.26667700 0.71657100 1
O O8 1 0.26195000 0.71689200 0.26660800 1
O O9 1 0.71899500 0.26818400 0.26912300 1
O O10 1 0.28100000 0.73182200 0.73088000 1
O O11 1 0.73804900 0.28310700 0.73339500 1
O O12 1 0.73787500 0.73331900 0.28343400 1
O O13 1 0.72751500 0.73785400 0.73830800 1
|
# generated using pymatgen
data_Li2V3WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44498132
_cell_length_b 6.06637635
_cell_length_c 6.21174717
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.62815813
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2V3WO8
_chemical_formula_sum 'Li4 V6 W2 O16'
_cell_volume 319.92064864
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62783700 0.50000000 0.38945600 1.0
Li Li1 1 0.87216300 0.00000000 0.61054400 1.0
Li Li2 1 0.12783700 0.00000000 0.38945600 1.0
Li Li3 1 0.37216300 0.50000000 0.61054400 1.0
V V4 1 0.00000000 0.50000000 0.00000000 1.0
V V5 1 0.25000000 0.75000000 0.00000000 1.0
V V6 1 0.75000000 0.75000000 0.00000000 1.0
V V7 1 0.50000000 0.00000000 0.00000000 1.0
V V8 1 0.75000000 0.25000000 0.00000000 1.0
V V9 1 0.25000000 0.25000000 0.00000000 1.0
W W10 1 0.50000000 0.00000000 0.50000000 1.0
W W11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.76192100 0.50000000 0.79632900 1.0
O O13 1 0.49162850 0.77504850 0.24537700 1.0
O O14 1 0.49162850 0.22495150 0.24537700 1.0
O O15 1 0.26865800 0.00000000 0.25630900 1.0
O O16 1 0.23134200 0.50000000 0.74369100 1.0
O O17 1 0.00837150 0.27504850 0.75462300 1.0
O O18 1 0.00837150 0.72495150 0.75462300 1.0
O O19 1 0.73807900 0.00000000 0.20367100 1.0
O O20 1 0.26192100 0.00000000 0.79632900 1.0
O O21 1 0.99162850 0.27504850 0.24537700 1.0
O O22 1 0.99162850 0.72495150 0.24537700 1.0
O O23 1 0.76865800 0.50000000 0.25630900 1.0
O O24 1 0.73134200 0.00000000 0.74369100 1.0
O O25 1 0.50837150 0.77504850 0.75462300 1.0
O O26 1 0.50837150 0.22495150 0.75462300 1.0
O O27 1 0.23807900 0.50000000 0.20367100 1.0
|
[
[
0.9445346871705044,
0.6314556359248882,
1.6065614501972194
],
[
0.8876669279261983,
4.306734643264646,
1.4853055402800381
],
[
0.916132379435987,
2.4690729177607325,
4.596670584455565
],
[
2.654452392127923,
0.000009876370682008385,
-1.4382205002927675
],
[
-1.7383494708136769,
2.4691124232434603,
-0.06661556506825991
],
[
3.570561703726525,
2.4690778559460735,
0.10766456690273776
],
[
1.9269242879671815,
1.294525534402885,
3.286013105650614
],
[
1.8801885592427265,
1.316900452182975,
-0.05945897242018921
],
[
2.704161642458722,
3.5401455654831775,
-1.4134865368245304
],
[
4.308446450466758,
1.3243422974918684,
-1.3114579172938006
],
[
-2.476256909976891,
3.61387267262437,
4.4033213650282566
],
[
-0.8719636917722037,
1.398034837335674,
4.505341242077304
],
[
-0.048006722987629515,
3.621265136079854,
3.1513101550142384
],
[
-0.09469796053520549,
3.643659806601307,
-0.19418799534584646
]
] |
[
[
5.308908073251625,
0,
-2.8764347146696343
],
[
-3.4767029814519415,
4.938185341004193,
-0.13326161774768866
],
[
0,
0,
6.10153905
]
] |
[
3,
3,
23,
23,
23,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.422351
| 1.5596
| 0.002234
| 12
| 12
|
[
"Li",
"O",
"V",
"W"
] |
mp-1211720
|
mp-1211720
|
K2RbErV2O8
|
# generated using pymatgen
data_K2RbErV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99927873
_cell_length_b 5.99927873
_cell_length_c 7.82371200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000810
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbErV2O8
_chemical_formula_sum 'K2 Rb1 Er1 V2 O8'
_cell_volume 243.86054048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.70201000 1
K K1 1 0.66666700 0.33333300 0.29799000 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.25321500 1
V V5 1 0.66666700 0.33333300 0.74678500 1
O O6 1 0.33333300 0.66666700 0.03810600 1
O O7 1 0.66666700 0.33333300 0.96189400 1
O O8 1 0.17332500 0.82667500 0.33007100 1
O O9 1 0.82667500 0.17332500 0.66992900 1
O O10 1 0.17332500 0.34665100 0.33007100 1
O O11 1 0.82667500 0.65334900 0.66992900 1
O O12 1 0.65334900 0.82667500 0.33007100 1
O O13 1 0.34665100 0.17332500 0.66992900 1
|
# generated using pymatgen
data_K2RbErV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99927873
_cell_length_b 5.99927873
_cell_length_c 7.82371200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbErV2O8
_chemical_formula_sum 'K2 Rb1 Er1 V2 O8'
_cell_volume 243.86056004
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.70201000 1.0
K K1 1 0.66666667 0.33333333 0.29799000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Er Er3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.33333333 0.66666667 0.25321500 1.0
V V5 1 0.66666667 0.33333333 0.74678500 1.0
O O6 1 0.33333333 0.66666667 0.03810600 1.0
O O7 1 0.66666667 0.33333333 0.96189400 1.0
O O8 1 0.17332500 0.82667500 0.33007100 1.0
O O9 1 0.82667500 0.17332500 0.66992900 1.0
O O10 1 0.17332500 0.34665000 0.33007100 1.0
O O11 1 0.82667500 0.65335000 0.66992900 1.0
O O12 1 0.65335000 0.82667500 0.33007100 1.0
O O13 1 0.34665000 0.17332500 0.66992900 1.0
|
[
[
2.999638997749774,
1.7318426655318802,
2.331387938880002
],
[
-1.6653478967047394e-15,
3.463685331063761,
5.4923240611200015
],
[
0,
0,
0
],
[
0,
0,
3.911856
],
[
2.999638997749774,
1.7318426655318802,
5.842630765920002
],
[
-1.6653478967047394e-15,
3.463685331063761,
1.9810812340800006
],
[
2.999638997749774,
1.7318426655318802,
7.525581630528002
],
[
-1.6653478967047394e-15,
3.463685331063761,
0.2981303694720006
],
[
2.999638997749772,
3.3944982165757627,
5.241331556448002
],
[
-1.4210940789708657e-15,
1.8010297800198782,
2.5823804435520015
],
[
4.439537708005612,
0.9005200855379359,
5.241331556448002
],
[
-1.43989871025584,
4.295007911057705,
2.5823804435520006
],
[
1.5597402874939361,
0.9005200855379363,
5.241331556448001
],
[
1.4398987102558354,
4.295007911057705,
2.5823804435520024
]
] |
[
[
5.999277995499549,
0,
1.6994571420653147e-15
],
[
-2.9996389977497775,
5.195527996595642,
3.6734987469436493e-16
],
[
0,
0,
7.823712
]
] |
[
19,
19,
37,
68,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.742894
| 3.4213
| 0
| 164
| 164
|
[
"Er",
"K",
"O",
"Rb",
"V"
] |
mp-769347
|
mp-769347
|
MgSO3
|
# generated using pymatgen
data_MgSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76764200
_cell_length_b 4.35494900
_cell_length_c 6.50973782
_cell_angle_alpha 87.33532098
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSO3
_chemical_formula_sum 'Mg4 S4 O12'
_cell_volume 248.29017437
_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 0.22433700 0.76442400 0.97476200 1
Mg Mg1 1 0.27566300 0.76442400 0.47476200 1
Mg Mg2 1 0.72433700 0.23557600 0.52523800 1
Mg Mg3 1 0.77566300 0.23557600 0.02523800 1
S S4 1 0.57359300 0.74429300 0.78642900 1
S S5 1 0.92640700 0.74429300 0.28642900 1
S S6 1 0.07359300 0.25570700 0.71357100 1
S S7 1 0.42640700 0.25570700 0.21357100 1
O O8 1 0.11611100 0.91011600 0.69276100 1
O O9 1 0.38388900 0.91011600 0.19276100 1
O O10 1 0.39871400 0.74895500 0.74953200 1
O O11 1 0.64493200 0.68537100 0.57488200 1
O O12 1 0.10128600 0.74895500 0.24953200 1
O O13 1 0.85506800 0.68537100 0.07488200 1
O O14 1 0.14493200 0.31462900 0.92511800 1
O O15 1 0.89871400 0.25104500 0.75046800 1
O O16 1 0.35506800 0.31462900 0.42511800 1
O O17 1 0.60128600 0.25104500 0.25046800 1
O O18 1 0.61611100 0.08988400 0.80723900 1
O O19 1 0.88388900 0.08988400 0.30723900 1
|
# generated using pymatgen
data_MgSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35494900
_cell_length_b 8.76764200
_cell_length_c 6.50973782
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.66467902
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSO3
_chemical_formula_sum 'Mg4 S4 O12'
_cell_volume 248.29017443
_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 0.23557600 0.77566300 0.97476200 1.0
Mg Mg1 1 0.23557600 0.72433700 0.47476200 1.0
Mg Mg2 1 0.76442400 0.27566300 0.52523800 1.0
Mg Mg3 1 0.76442400 0.22433700 0.02523800 1.0
S S4 1 0.25570700 0.42640700 0.78642900 1.0
S S5 1 0.25570700 0.07359300 0.28642900 1.0
S S6 1 0.74429300 0.92640700 0.71357100 1.0
S S7 1 0.74429300 0.57359300 0.21357100 1.0
O O8 1 0.08988400 0.88388900 0.69276100 1.0
O O9 1 0.08988400 0.61611100 0.19276100 1.0
O O10 1 0.25104500 0.60128600 0.74953200 1.0
O O11 1 0.31462900 0.35506800 0.57488200 1.0
O O12 1 0.25104500 0.89871400 0.24953200 1.0
O O13 1 0.31462900 0.14493200 0.07488200 1.0
O O14 1 0.68537100 0.85506800 0.92511800 1.0
O O15 1 0.74895500 0.10128600 0.75046800 1.0
O O16 1 0.68537100 0.64493200 0.42511800 1.0
O O17 1 0.74895500 0.39871400 0.25046800 1.0
O O18 1 0.91011600 0.38388900 0.80723900 1.0
O O19 1 0.91011600 0.11611100 0.30723900 1.0
|
[
[
0.7309175448190882,
6.338583884183569,
6.800735496646
],
[
0.8822385446143776,
3.087234383390776,
6.350727503354
],
[
3.170068455795043,
3.41546461819481,
2.4169144966460006
],
[
3.3213894555903325,
0.164115117402017,
1.9669065033540003
],
[
0.8755844988469806,
5.113911073117951,
3.7385839222939996
],
[
1.0269054986422699,
1.8625615723251578,
0.6452370777059994
],
[
3.0254015017671505,
4.640137429260427,
8.122404922294
],
[
3.17672250156244,
1.3887879284676352,
5.029058077706001
],
[
0.18178166163763093,
4.504816263037431,
7.749622319738001
],
[
0.3331026614329203,
1.253466762244639,
5.401840680262001
],
[
0.8664483084678741,
4.873980988056447,
5.2718603876120005
],
[
1.1962098109123689,
3.738284607429525,
3.113109109656001
],
[
1.0177693082631636,
1.6226314872636542,
7.879602612388001
],
[
1.3475308107076582,
0.4869351066367318,
1.2707118903439998
],
[
2.704776189701762,
6.015763894948853,
7.496930109656001
],
[
3.0345376921462575,
4.880067514321931,
0.8880393876120004
],
[
2.8560971894970515,
2.764414394156061,
5.654532890344001
],
[
3.185858691941547,
1.6287180135291384,
3.4957816123879994
],
[
3.7192043389765006,
5.249232239340946,
3.3658013197380012
],
[
3.87052533877179,
1.9978827385481537,
1.0180196802619992
]
] |
[
[
4.3549489999999995,
0,
2.666637176649983e-16
],
[
-0.3026419995905787,
6.502699001585585,
3.986064792275734e-16
],
[
0,
0,
8.767642
]
] |
[
12,
12,
12,
12,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.364977
| 5.0075
| 0.059857
| 14
| 14
|
[
"Mg",
"O",
"S"
] |
mp-1219222
|
mp-1219222
|
Sm2Ga5Cu3
|
# generated using pymatgen
data_Sm2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20744600
_cell_length_b 4.20744600
_cell_length_c 10.26552000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ga5Cu3
_chemical_formula_sum 'Sm2 Ga5 Cu3'
_cell_volume 181.72641327
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.00000000 0.74419700 1
Sm Sm1 1 0.00000000 0.50000000 0.25580300 1
Ga Ga2 1 0.00000000 0.50000000 0.86287100 1
Ga Ga3 1 0.50000000 0.00000000 0.37846900 1
Ga Ga4 1 0.50000000 0.00000000 0.13712900 1
Ga Ga5 1 0.00000000 0.50000000 0.62153100 1
Ga Ga6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sm2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20744600
_cell_length_b 4.20744600
_cell_length_c 10.26552000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ga5Cu3
_chemical_formula_sum 'Sm2 Ga5 Cu3'
_cell_volume 181.72641327
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.00000000 0.74419700 1.0
Sm Sm1 1 0.00000000 0.50000000 0.25580300 1.0
Ga Ga2 1 0.00000000 0.50000000 0.86287100 1.0
Ga Ga3 1 0.50000000 0.00000000 0.37846900 1.0
Ga Ga4 1 0.50000000 0.00000000 0.13712900 1.0
Ga Ga5 1 0.00000000 0.50000000 0.62153100 1.0
Ga Ga6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.103723,
0,
7.63956918744
],
[
-1.2881588191213338e-16,
2.103723,
2.62595081256
],
[
-1.2881588191213338e-16,
2.103723,
8.85781950792
],
[
2.103723,
0,
3.8851810888800005
],
[
2.103723,
0,
1.4077004920800003
],
[
-1.2881588191213338e-16,
2.103723,
6.38033891112
],
[
2.103723,
2.103723,
2.5763176382426675e-16
],
[
0,
0,
5.13276
],
[
0,
0,
0
],
[
2.103723,
2.103723,
5.13276
]
] |
[
[
4.207446,
0,
2.5763176382426675e-16
],
[
-2.5763176382426675e-16,
4.207446,
2.5763176382426675e-16
],
[
0,
0,
10.26552
]
] |
[
62,
62,
31,
31,
31,
31,
31,
29,
29,
29
] |
[
1,
1,
1
] | -0.468879
| 0
| 0
| 115
| 115
|
[
"Cu",
"Ga",
"Sm"
] |
mp-1114139
|
mp-1114139
|
CsRb2CoF6
|
# generated using pymatgen
data_CsRb2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57303700
_cell_length_b 6.57303723
_cell_length_c 6.57303696
_cell_angle_alpha 59.99999895
_cell_angle_beta 59.99999476
_cell_angle_gamma 59.99999613
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2CoF6
_chemical_formula_sum 'Cs1 Rb2 Co1 F6'
_cell_volume 200.80901792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.20180300 0.79819700 0.20180300 1
F F5 1 0.79819700 0.79819700 0.20180300 1
F F6 1 0.79819700 0.20180300 0.79819700 1
F F7 1 0.79819700 0.20180300 0.20180300 1
F F8 1 0.20180300 0.79819700 0.79819700 1
F F9 1 0.20180300 0.20180300 0.79819700 1
|
# generated using pymatgen
data_CsRb2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29567792
_cell_length_b 9.29567792
_cell_length_c 9.29567792
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2CoF6
_chemical_formula_sum 'Cs4 Rb8 Co4 F24'
_cell_volume 803.23607179
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.25000000 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
Rb Rb8 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.75000000 0.75000000 0.75000000 1.0
Co Co12 1 0.00000000 0.00000000 0.00000000 1.0
Co Co13 1 0.00000000 0.50000000 0.50000000 1.0
Co Co14 1 0.50000000 0.00000000 0.50000000 1.0
Co Co15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.50000000 0.70180300 1.0
F F17 1 0.29819700 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.29819700 1.0
F F19 1 0.00000000 0.20180300 0.00000000 1.0
F F20 1 0.00000000 0.79819700 0.00000000 1.0
F F21 1 0.20180300 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.00000000 0.20180300 1.0
F F23 1 0.29819700 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.79819700 1.0
F F25 1 0.00000000 0.70180300 0.50000000 1.0
F F26 1 0.00000000 0.29819700 0.50000000 1.0
F F27 1 0.20180300 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.50000000 0.20180300 1.0
F F29 1 0.79819700 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.79819700 1.0
F F31 1 0.50000000 0.20180300 0.50000000 1.0
F F32 1 0.50000000 0.79819700 0.50000000 1.0
F F33 1 0.70180300 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.00000000 0.70180300 1.0
F F35 1 0.79819700 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.29819700 1.0
F F37 1 0.50000000 0.70180300 0.00000000 1.0
F F38 1 0.50000000 0.29819700 0.00000000 1.0
F F39 1 0.70180300 0.50000000 0.00000000 1.0
|
[
[
3.7949447600745714,
2.68343100067566,
6.5730371111512325
],
[
5.692417140111857,
4.025146501013491,
9.85955566672685
],
[
1.8974723800372855,
1.3417155003378296,
3.286518555575616
],
[
0,
0,
0
],
[
2.66330356229484,
4.28381314889262,
8.533097034920642
],
[
6.058227045314485,
4.2838131488926185,
6.573037338163379
],
[
4.926585957854301,
1.0830488524587003,
4.612977187381821
],
[
2.66330356229484,
4.28381314889262,
4.612977367064861
],
[
4.926585957854301,
1.083048852458701,
8.533096855237602
],
[
1.531662474834657,
1.0830488524586999,
6.573036884139085
]
] |
[
[
5.692417232600672,
0,
3.2865185952550124
],
[
1.8974722875484709,
5.366862001351321,
3.2865188965374528
],
[
0,
0,
6.57303673051
]
] |
[
55,
37,
37,
27,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.656474
| 3.2035
| 0.017315
| 225
| 225
|
[
"Co",
"Cs",
"F",
"Rb"
] |
mp-2294
|
mp-2294
|
Al3Ir
|
# generated using pymatgen
data_Al3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30022963
_cell_length_b 4.30022963
_cell_length_c 7.79570100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999438
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Ir
_chemical_formula_sum 'Al6 Ir2'
_cell_volume 124.84441694
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.25000000 1
Al Al1 1 0.00000000 0.00000000 0.75000000 1
Al Al2 1 0.33333300 0.66666700 0.57908700 1
Al Al3 1 0.66666700 0.33333300 0.07908700 1
Al Al4 1 0.66666700 0.33333300 0.42091300 1
Al Al5 1 0.33333300 0.66666700 0.92091300 1
Ir Ir6 1 0.33333300 0.66666700 0.25000000 1
Ir Ir7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Al3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30022963
_cell_length_b 4.30022963
_cell_length_c 7.79570100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3Ir
_chemical_formula_sum 'Al6 Ir2'
_cell_volume 124.84440961
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.25000000 1.0
Al Al1 1 0.00000000 0.00000000 0.75000000 1.0
Al Al2 1 0.33333333 0.66666667 0.57908700 1.0
Al Al3 1 0.66666667 0.33333333 0.07908700 1.0
Al Al4 1 0.66666667 0.33333333 0.42091300 1.0
Al Al5 1 0.33333333 0.66666667 0.92091300 1.0
Ir Ir6 1 0.33333333 0.66666667 0.25000000 1.0
Ir Ir7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
5.84677575
],
[
0,
0,
1.94892525
],
[
2.150114997644231,
1.2413693320789516,
3.2813118950130007
],
[
1.115778395516029e-15,
2.4827386641579032,
7.179162395013001
],
[
1.115778395516029e-15,
2.4827386641579032,
4.514389104987001
],
[
2.150114997644231,
1.2413693320789516,
0.6165386049870011
],
[
2.150114997644231,
1.2413693320789516,
5.846775750000001
],
[
1.115778395516029e-15,
2.4827386641579032,
1.9489252499999998
]
] |
[
[
4.300229995288462,
0,
1.2181560153569686e-15
],
[
-2.1501149976442306,
3.7241079962368553,
2.633131225989053e-16
],
[
0,
0,
7.795701
]
] |
[
13,
13,
13,
13,
13,
13,
77,
77
] |
[
1,
1,
1
] | -0.664651
| 0
| 0
| 194
| 194
|
[
"Al",
"Ir"
] |
mp-1206644
|
mp-1206644
|
Ba2ScNbO6
|
# generated using pymatgen
data_Ba2ScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89311842
_cell_length_b 5.89311842
_cell_length_c 5.89311842
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ScNbO6
_chemical_formula_sum 'Ba2 Sc1 Nb1 O6'
_cell_volume 144.71731876
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75627500 0.24372500 0.24372500 1
O O5 1 0.24372500 0.75627500 0.75627500 1
O O6 1 0.24372500 0.75627500 0.24372500 1
O O7 1 0.75627500 0.24372500 0.75627500 1
O O8 1 0.24372500 0.24372500 0.75627500 1
O O9 1 0.75627500 0.75627500 0.24372500 1
|
# generated using pymatgen
data_Ba2ScNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33412799
_cell_length_b 8.33412799
_cell_length_c 8.33412799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ScNbO6
_chemical_formula_sum 'Ba8 Sc4 Nb4 O24'
_cell_volume 578.86927385
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc8 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24372500 0.00000000 1.0
O O17 1 0.00000000 0.75627500 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.74372500 1.0
O O19 1 0.00000000 0.50000000 0.25627500 1.0
O O20 1 0.74372500 0.50000000 0.00000000 1.0
O O21 1 0.75627500 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.74372500 0.50000000 1.0
O O23 1 0.00000000 0.25627500 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.24372500 1.0
O O25 1 0.00000000 0.00000000 0.75627500 1.0
O O26 1 0.74372500 0.00000000 0.50000000 1.0
O O27 1 0.75627500 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.24372500 0.50000000 1.0
O O29 1 0.50000000 0.75627500 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.24372500 1.0
O O31 1 0.50000000 0.50000000 0.75627500 1.0
O O32 1 0.24372500 0.50000000 0.50000000 1.0
O O33 1 0.25627500 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.74372500 0.00000000 1.0
O O35 1 0.50000000 0.25627500 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.74372500 1.0
O O37 1 0.50000000 0.00000000 0.25627500 1.0
O O38 1 0.24372500 0.00000000 0.00000000 1.0
O O39 1 0.25627500 0.50000000 0.00000000 1.0
|
[
[
5.103590259230013,
3.6087832806991527,
8.83967763
],
[
1.7011967530766712,
1.2029277602330513,
2.94655921
],
[
3.4023935061533424,
2.405855520466102,
5.89311842
],
[
0,
0,
0
],
[
2.530445110363894,
3.638976767481002,
4.3828594969145005
],
[
4.2743419019427895,
1.1727342734512012,
7.403377343085501
],
[
2.5304451103638943,
3.6389767674810023,
7.403377343085501
],
[
4.2743419019427895,
1.1727342734512005,
4.3828594969145005
],
[
1.6584967145744463,
1.1727342734512012,
5.8931184199999995
],
[
5.146290297732238,
3.6389767674810023,
5.89311842
]
] |
[
[
5.103590259230013,
0,
2.9465592100000007
],
[
1.7011967530766712,
4.811711040932203,
2.9465592100000007
],
[
0,
0,
5.89311842
]
] |
[
56,
56,
21,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.47691
| 2.5719
| 0
| 225
| 225
|
[
"Ba",
"Nb",
"O",
"Sc"
] |
mp-1216711
|
mp-1216711
|
TiMoC2
|
# generated using pymatgen
data_TiMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35723587
_cell_length_b 5.35723587
_cell_length_c 5.35723573
_cell_angle_alpha 33.23563557
_cell_angle_beta 33.23563557
_cell_angle_gamma 33.23562556
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMoC2
_chemical_formula_sum 'Ti1 Mo1 C2'
_cell_volume 41.11780751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.25147000 0.25147000 0.25147000 1
C C3 1 0.74853000 0.74853000 0.74853000 1
|
# generated using pymatgen
data_TiMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06419243
_cell_length_b 3.06419243
_cell_length_c 15.17010061
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMoC2
_chemical_formula_sum 'Ti3 Mo3 C6'
_cell_volume 123.35341111
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.66666667 0.33333333 0.83333333 1.0
Mo Mo4 1 0.33333333 0.66666667 0.16666667 1.0
Mo Mo5 1 1.00000000 1.00000000 0.50000000 1.0
C C6 1 0.33333333 0.66666667 0.91813667 1.0
C C7 1 0.00000000 0.00000000 0.74853000 1.0
C C8 1 0.00000000 0.00000000 0.25147000 1.0
C C9 1 0.66666667 0.33333333 0.08186333 1.0
C C10 1 0.66666667 0.33333333 0.58480333 1.0
C C11 1 0.33333333 0.66666667 0.41519667 1.0
|
[
[
0,
0,
0
],
[
2.1367755254897234,
1.306988184883204,
3.5549351345569784
],
[
1.0746698827898016,
0.6573366377051586,
1.7564185304816862
],
[
3.1988811681896454,
1.9566397320612496,
5.353451738632269
]
] |
[
[
2.9362128529239135,
0,
0.8763172695569772
],
[
1.337338198055533,
2.613976369766408,
0.8763172695569772
],
[
0,
0,
5.35723573
]
] |
[
22,
42,
6,
6
] |
[
1,
1,
1
] | -0.399709
| 0
| 0.047737
| 166
| 166
|
[
"C",
"Mo",
"Ti"
] |
mp-1221454
|
mp-1221454
|
Na(VSe2)2
|
# generated using pymatgen
data_Na(VSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55193400
_cell_length_b 6.17121400
_cell_length_c 7.83149639
_cell_angle_alpha 69.88277925
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(VSe2)2
_chemical_formula_sum 'Na1 V2 Se4'
_cell_volume 161.19131522
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.66171700 0.50777400 1
V V1 1 0.00000000 0.97125400 0.99599100 1
V V2 1 0.50000000 0.53151200 0.00309600 1
Se Se3 1 0.00000000 0.57295700 0.21999100 1
Se Se4 1 0.50000000 0.09085200 0.18076500 1
Se Se5 1 0.00000000 0.41012400 0.81771100 1
Se Se6 1 0.50000000 0.92668400 0.77937100 1
|
# generated using pymatgen
data_Na(VSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17121400
_cell_length_b 3.55193400
_cell_length_c 7.83149639
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.11722075
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(VSe2)2
_chemical_formula_sum 'Na1 V2 Se4'
_cell_volume 161.19131518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33828300 0.50000000 0.50777400 1.0
V V1 1 0.02874600 0.00000000 0.99599100 1.0
V V2 1 0.46848800 0.50000000 0.00309600 1.0
Se Se3 1 0.42704300 0.00000000 0.21999100 1.0
Se Se4 1 0.90914800 0.50000000 0.18076500 1.0
Se Se5 1 0.58987600 0.00000000 0.81771100 1.0
Se Se6 1 0.07331600 0.50000000 0.77937100 1.0
|
[
[
1.7759669999999999,
1.960253205536287,
3.25861129724937
],
[
3.551934,
0.1665748460500409,
7.739085407217931
],
[
1.7759669999999999,
2.7147539301569514,
-0.9701378630565557
],
[
3.551934,
2.4745920121668314,
0.8164431863522282
],
[
1.7759669999999999,
5.268252561633023,
-0.51404188411372
],
[
3.551934,
3.4181626622352375,
5.151865772202443
],
[
1.775967,
0.42484524500816856,
5.948025084108611
]
] |
[
[
3.551934,
0,
2.1749323019413275e-16
],
[
-3.5482389207828246e-16,
5.794713909762793,
-2.1225392664913416
],
[
0,
0,
7.83149639
]
] |
[
11,
23,
23,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.078808
| 0
| 0
| 6
| 6
|
[
"Na",
"Se",
"V"
] |
mp-1209581
|
mp-1209581
|
Rb3SbF6
|
# generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83945310
_cell_length_b 7.26192342
_cell_length_c 7.27745851
_cell_angle_alpha 76.47108327
_cell_angle_beta 112.63265074
_cell_angle_gamma 127.71556592
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3SbF6
_chemical_formula_sum 'Rb3 Sb1 F6'
_cell_volume 341.08403418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Rb Rb1 1 0.50000000 0.50000000 0.00000000 1
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.04905700 0.27711600 0.77284000 1
F F5 1 0.95094300 0.72288400 0.22716000 1
F F6 1 0.77860200 0.70929900 0.78175300 1
F F7 1 0.22139800 0.29070100 0.21824700 1
F F8 1 0.77250900 0.99129000 0.06749700 1
F F9 1 0.22749100 0.00871000 0.93250300 1
|
# generated using pymatgen
data_Rb3SbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99837007
_cell_length_b 11.42029791
_cell_length_c 7.23424335
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.40573970
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3SbF6
_chemical_formula_sum 'Rb6 Sb2 F12'
_cell_volume 682.24780866
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.75000000 0.25000000 0.00000000 1.0
Rb Rb3 1 0.25000000 0.25000000 0.00000000 1.0
Rb Rb4 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb5 1 0.25000000 0.75000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.77239050 0.00000000 0.04905700 1.0
F F9 1 0.22760950 0.00000000 0.95094300 1.0
F F10 1 0.42552800 0.35622500 0.77860200 1.0
F F11 1 0.57447200 0.64377500 0.22139800 1.0
F F12 1 0.42552800 0.64377500 0.77860200 1.0
F F13 1 0.57447200 0.35622500 0.22139800 1.0
F F14 1 0.27239050 0.50000000 0.04905700 1.0
F F15 1 0.72760950 0.50000000 0.95094300 1.0
F F16 1 0.92552800 0.85622500 0.77860200 1.0
F F17 1 0.07447200 0.14377500 0.22139800 1.0
F F18 1 0.92552800 0.14377500 0.77860200 1.0
F F19 1 0.07447200 0.85622500 0.22139800 1.0
|
[
[
0,
0,
3.638729255
],
[
3.515494338468955,
5.604787673345301e-16,
6.426066267493971
],
[
5.8675909054866,
3.3329995795314287,
-2.552197439770561
],
[
0,
0,
0
],
[
6.155422800694539,
1.5202411022167162,
-0.35353604949775963
],
[
-1.4512296666592484,
5.145758056846143,
4.229384164968696
],
[
-0.608894800296141,
6.204025419342325,
-0.36980176949047755
],
[
5.31308793433143,
0.4619737397205333,
4.245649884961415
],
[
1.0904279894335036,
1.4583939620189321,
6.027212916360612
],
[
3.613765144601787,
5.207605197043926,
-2.1513648008896755
]
] |
[
[
7.03098867693791,
0,
-1.7027844850120584
],
[
-2.3267955429026195,
6.665999159062857,
-1.6988259095170055
],
[
0,
0,
7.27745851
]
] |
[
37,
37,
37,
51,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.796196
| 3.6672
| 0.063406
| 12
| 12
|
[
"F",
"Rb",
"Sb"
] |
mp-1238850
|
mp-1238850
|
TiCrAgS4
|
# generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48426200
_cell_length_b 5.95835900
_cell_length_c 12.81882930
_cell_angle_alpha 89.02886225
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAgS4
_chemical_formula_sum 'Ti2 Cr2 Ag2 S8'
_cell_volume 266.08687233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.52946700 0.25074300 1
Ti Ti1 1 0.50000000 0.47053300 0.74925700 1
Cr Cr2 1 0.00000000 0.01739100 0.75233900 1
Cr Cr3 1 0.00000000 0.98260900 0.24766100 1
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1
S S6 1 0.50000000 0.15794700 0.86396600 1
S S7 1 0.50000000 0.84205300 0.13603400 1
S S8 1 0.00000000 0.65943400 0.36458500 1
S S9 1 0.00000000 0.34056600 0.63541500 1
S S10 1 0.00000000 0.67047400 0.85175800 1
S S11 1 0.00000000 0.32952600 0.14824200 1
S S12 1 0.50000000 0.15515200 0.34835500 1
S S13 1 0.50000000 0.84484800 0.65164500 1
|
# generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95835900
_cell_length_b 3.48426200
_cell_length_c 12.81882930
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.97113775
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrAgS4
_chemical_formula_sum 'Ti2 Cr2 Ag2 S8'
_cell_volume 266.08687234
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.52946700 0.50000000 0.74925700 1.0
Ti Ti1 1 0.47053300 0.50000000 0.25074300 1.0
Cr Cr2 1 0.01739100 0.00000000 0.24766100 1.0
Cr Cr3 1 0.98260900 0.00000000 0.75233900 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.15794700 0.50000000 0.13603400 1.0
S S7 1 0.84205300 0.50000000 0.86396600 1.0
S S8 1 0.65943400 0.00000000 0.63541500 1.0
S S9 1 0.34056600 0.00000000 0.36458500 1.0
S S10 1 0.67047400 0.00000000 0.14824200 1.0
S S11 1 0.32952600 0.00000000 0.85175800 1.0
S S12 1 0.15515200 0.50000000 0.65164500 1.0
S S13 1 0.84484800 0.50000000 0.34835500 1.0
|
[
[
1.7421309999999999,
2.80320182501812,
3.166714151750143
],
[
1.7421309999999999,
3.154301315076454,
9.551128472671827
],
[
-3.584477623763328e-16,
5.853896202985189,
9.544874800429646
],
[
-6.344095195023463e-18,
0.10360693710938501,
3.1729678239923222
],
[
1.7421309999999999,
2.978751570047287,
12.768335962210985
],
[
0,
0,
6.4094146499999995
],
[
1.7421309999999999,
5.016533391626056,
10.989996541873293
],
[
1.742131,
0.9409697484685174,
1.727846082548677
],
[
3.484262,
2.028923014409449,
4.639160252185592
],
[
-2.4055615380570976e-16,
3.928580125685126,
8.078682372236377
],
[
-1.2020840165805874e-16,
1.9631521797428046,
10.885262671652873
],
[
-2.4458345591329754e-16,
3.9943509603517695,
1.8325799527690956
],
[
1.7421309999999999,
5.033184612902621,
4.380184889912753
],
[
1.742131,
0.9243185271919531,
8.337657734509218
]
] |
[
[
3.484262,
0,
2.1334951528453776e-16
],
[
-3.647918575713563e-16,
5.957503140094574,
-0.10098667557803029
],
[
0,
0,
12.8188293
]
] |
[
22,
22,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.10561
| 0
| 0.004374
| 10
| 10
|
[
"Ag",
"Cr",
"S",
"Ti"
] |
mp-1218972
|
mp-1218972
|
Sn3Sb
|
# generated using pymatgen
data_Sn3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52662519
_cell_length_b 4.52662519
_cell_length_c 8.53008600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.77269134
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3Sb
_chemical_formula_sum 'Sn3 Sb1'
_cell_volume 115.19126064
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1
Sn Sn1 1 0.00000000 0.50000000 0.74890600 1
Sn Sn2 1 0.50000000 0.00000000 0.25109400 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Sn3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18733000
_cell_length_b 8.47362201
_cell_length_c 8.53008600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3Sb
_chemical_formula_sum 'Sn6 Sb2'
_cell_volume 230.38252159
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1.0
Sn Sn1 1 0.25000000 0.25000000 0.74890600 1.0
Sn Sn2 1 0.75000000 0.25000000 0.25109400 1.0
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.75000000 0.75000000 0.74890600 1.0
Sn Sn5 1 0.25000000 0.75000000 0.25109400 1.0
Sb Sb6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
4.265043
],
[
-0.7968325005058787,
2.118405501508902,
2.1418534140840007
],
[
0.7968325005058776,
2.118405501508902,
6.388232585916001
],
[
1.5936650010117563,
4.7384182606761505e-17,
4.514485526526156e-16
]
] |
[
[
3.1873300020235136,
0,
9.028971053052315e-16
],
[
-1.5936650010117575,
4.236811003017804,
2.7717585249366397e-16
],
[
0,
0,
8.530086
]
] |
[
50,
50,
50,
51
] |
[
1,
1,
1
] | -0.009807
| 0
| 0.032146
| 21
| 21
|
[
"Sb",
"Sn"
] |
mp-1185852
|
mp-1185852
|
MgAu5
|
# generated using pymatgen
data_MgAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08884384
_cell_length_b 5.08884384
_cell_length_c 4.82678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999797
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAu5
_chemical_formula_sum 'Mg1 Au5'
_cell_volume 108.24980274
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1
Au Au1 1 0.33333300 0.66666700 0.50000000 1
Au Au2 1 0.00000000 0.67119400 0.00000000 1
Au Au3 1 0.67119400 0.00000000 0.00000000 1
Au Au4 1 0.32880600 0.32880600 0.00000000 1
Au Au5 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_MgAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08884384
_cell_length_b 5.08884384
_cell_length_c 4.82678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAu5
_chemical_formula_sum 'Mg1 Au5'
_cell_volume 108.24980035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1.0
Au Au1 1 0.33333333 0.66666667 0.50000000 1.0
Au Au2 1 0.00000000 0.67119400 0.00000000 1.0
Au Au3 1 0.67119400 0.00000000 0.00000000 1.0
Au Au4 1 0.32880600 0.32880600 0.00000000 1.0
Au Au5 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
2.413394,
0,
1.4777776185907136e-16
],
[
2.413394000000001,
2.938045420987525,
-1.0409548816176645e-7
],
[
4.826788,
2.5637361922633995e-16,
3.4156014523449594
],
[
5.5478657445910935e-16,
1.4490704440398363,
0.8366211424866892
],
[
4.8267880000000005,
2.957997687441451,
-1.7078008309748802
],
[
2.4133940000000003,
1.4690227104937625,
2.5444218679522566
]
] |
[
[
4.826788,
0,
2.955555237181427e-16
],
[
1.6872763102227733e-15,
4.407068131481287,
-2.5444220761432317
],
[
0,
0,
5.08884384
]
] |
[
12,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.260117
| 0
| 0.01531
| 189
| 189
|
[
"Au",
"Mg"
] |
mp-367
|
mp-367
|
Sm4Sb3
|
# generated using pymatgen
data_Sm4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14386214
_cell_length_b 8.14386214
_cell_length_c 8.14386214
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4Sb3
_chemical_formula_sum 'Sm8 Sb6'
_cell_volume 415.78550924
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14279900 0.50000000 0.00000000 1
Sm Sm1 1 0.64279900 0.50000000 0.00000000 1
Sm Sm2 1 0.50000000 0.00000000 0.64279900 1
Sm Sm3 1 0.35720100 0.35720100 0.35720100 1
Sm Sm4 1 0.50000000 0.00000000 0.14279900 1
Sm Sm5 1 0.00000000 0.64279900 0.50000000 1
Sm Sm6 1 0.85720100 0.85720100 0.85720100 1
Sm Sm7 1 0.00000000 0.14279900 0.50000000 1
Sb Sb8 1 0.37500000 0.62500000 0.75000000 1
Sb Sb9 1 0.87500000 0.25000000 0.12500000 1
Sb Sb10 1 0.62500000 0.75000000 0.37500000 1
Sb Sb11 1 0.12500000 0.87500000 0.25000000 1
Sb Sb12 1 0.25000000 0.12500000 0.87500000 1
Sb Sb13 1 0.75000000 0.37500000 0.62500000 1
|
# generated using pymatgen
data_Sm4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40372200
_cell_length_b 9.40372200
_cell_length_c 9.40372200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4Sb3
_chemical_formula_sum 'Sm16 Sb12'
_cell_volume 831.57101796
_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 0.82139950 0.32139950 0.17860050 1.0
Sm Sm1 1 0.07139950 0.57139950 0.92860050 1.0
Sm Sm2 1 0.57139950 0.92860050 0.07139950 1.0
Sm Sm3 1 0.17860050 0.17860050 0.17860050 1.0
Sm Sm4 1 0.32139950 0.17860050 0.82139950 1.0
Sm Sm5 1 0.92860050 0.07139950 0.57139950 1.0
Sm Sm6 1 0.42860050 0.42860050 0.42860050 1.0
Sm Sm7 1 0.17860050 0.82139950 0.32139950 1.0
Sm Sm8 1 0.32139950 0.82139950 0.67860050 1.0
Sm Sm9 1 0.57139950 0.07139950 0.42860050 1.0
Sm Sm10 1 0.07139950 0.42860050 0.57139950 1.0
Sm Sm11 1 0.67860050 0.67860050 0.67860050 1.0
Sm Sm12 1 0.82139950 0.67860050 0.32139950 1.0
Sm Sm13 1 0.42860050 0.57139950 0.07139950 1.0
Sm Sm14 1 0.92860050 0.92860050 0.92860050 1.0
Sm Sm15 1 0.67860050 0.32139950 0.82139950 1.0
Sb Sb16 1 0.25000000 0.12500000 0.50000000 1.0
Sb Sb17 1 0.37500000 0.50000000 0.75000000 1.0
Sb Sb18 1 0.12500000 0.50000000 0.25000000 1.0
Sb Sb19 1 0.75000000 0.37500000 0.50000000 1.0
Sb Sb20 1 0.50000000 0.75000000 0.37500000 1.0
Sb Sb21 1 0.50000000 0.25000000 0.12500000 1.0
Sb Sb22 1 0.75000000 0.62500000 0.00000000 1.0
Sb Sb23 1 0.87500000 0.00000000 0.25000000 1.0
Sb Sb24 1 0.62500000 0.00000000 0.75000000 1.0
Sb Sb25 1 0.25000000 0.87500000 0.00000000 1.0
Sb Sb26 1 0.00000000 0.25000000 0.87500000 1.0
Sb Sb27 1 0.00000000 0.75000000 0.62500000 1.0
|
[
[
-1.9195267151198008,
3.3247177963362464,
-0.1943749866359118
],
[
-1.9195267151198008,
3.324717796336247,
3.877556083364088
],
[
1.3713137243350155,
2.3751850431382073,
5.0415963032084194
],
[
1.0964259815695687,
6.649435592672494,
3.6842859465848434
],
[
3.2908404394548154,
5.699902839474454,
-1.744955480425808
],
[
3.2908404394548163,
0.9495327531980395,
2.326975589574192
],
[
-2.742627448670032,
6.649435592672493,
5.041596303853298
],
[
1.371313724335015,
4.274250549534286,
0.9696652332084201
],
[
-1.4396450363398507,
5.818256143588432,
2.035965535225671
],
[
6.2384618241393515,
0.8311794490840617,
3.3932758906887592
],
[
3.359171751459651,
2.4935383472521853,
-0.6786551788598985
],
[
3.3591717514596504,
4.155897245420308,
3.3932758911401013
],
[
-2.220446049250313e-16,
1.6623588981681234,
2.035965535
],
[
-9.060470784483685e-16,
4.98707669450437,
-2.0359655350000003
]
] |
[
[
7.678106860479202,
0,
-2.7146207145369114
],
[
-3.839053430239602,
6.649435592672494,
-2.714620712731544
],
[
0,
0,
8.14386214
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.129561
| 0
| 0.004253
| 220
| 220
|
[
"Sb",
"Sm"
] |
mp-1207590
|
mp-1207590
|
YbCuSn
|
# generated using pymatgen
data_YbCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49057500
_cell_length_b 7.14987700
_cell_length_c 7.88954500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCuSn
_chemical_formula_sum 'Yb4 Cu4 Sn4'
_cell_volume 253.31008608
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.50954700 0.20345200 1
Yb Yb1 1 0.75000000 0.49045300 0.79654800 1
Yb Yb2 1 0.75000000 0.99045300 0.70345200 1
Yb Yb3 1 0.25000000 0.00954700 0.29654800 1
Cu Cu4 1 0.25000000 0.79343800 0.90192100 1
Cu Cu5 1 0.75000000 0.20656200 0.09807900 1
Cu Cu6 1 0.75000000 0.70656200 0.40192100 1
Cu Cu7 1 0.25000000 0.29343800 0.59807900 1
Sn Sn8 1 0.25000000 0.68743000 0.57794100 1
Sn Sn9 1 0.75000000 0.31257000 0.42205900 1
Sn Sn10 1 0.75000000 0.81257000 0.07794100 1
Sn Sn11 1 0.25000000 0.18743000 0.92205900 1
|
# generated using pymatgen
data_YbCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49057500
_cell_length_b 7.14987700
_cell_length_c 7.88954500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCuSn
_chemical_formula_sum 'Yb4 Cu4 Sn4'
_cell_volume 253.31008608
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.25000000 0.50954700 0.79654800 1.0
Yb Yb1 1 0.75000000 0.49045300 0.20345200 1.0
Yb Yb2 1 0.75000000 0.99045300 0.29654800 1.0
Yb Yb3 1 0.25000000 0.00954700 0.70345200 1.0
Cu Cu4 1 0.25000000 0.79343800 0.09807900 1.0
Cu Cu5 1 0.75000000 0.20656200 0.90192100 1.0
Cu Cu6 1 0.75000000 0.70656200 0.59807900 1.0
Cu Cu7 1 0.25000000 0.29343800 0.40192100 1.0
Sn Sn8 1 0.25000000 0.68743000 0.42205900 1.0
Sn Sn9 1 0.75000000 0.31257000 0.57794100 1.0
Sn Sn10 1 0.75000000 0.81257000 0.92205900 1.0
Sn Sn11 1 0.25000000 0.18743000 0.07794100 1.0
|
[
[
1.1226437499999997,
3.643198375719,
1.6051437093400003
],
[
3.36793125,
3.5066786242809997,
6.284401290660001
],
[
3.3679312499999994,
7.081617124281,
5.54991620934
],
[
1.12264375,
0.068259875719,
2.33962879066
],
[
1.1226437499999995,
5.672984107126,
7.1157463159450005
],
[
3.36793125,
1.476892892874,
0.7737986840550003
],
[
3.3679312499999994,
5.051831392874,
3.1709738159450005
],
[
1.1226437499999997,
2.0980456071259996,
4.718571184055
],
[
1.1226437499999997,
4.91503994611,
4.5596915268450005
],
[
3.36793125,
2.23483705389,
3.3298534731550005
],
[
3.3679312499999994,
5.80977555389,
0.6149190268450005
],
[
1.12264375,
1.34010144611,
7.274625973155
]
] |
[
[
4.490575,
0,
2.7496841500405627e-16
],
[
-4.37803699117364e-16,
7.149877,
4.37803699117364e-16
],
[
0,
0,
7.889545
]
] |
[
70,
70,
70,
70,
29,
29,
29,
29,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.51506
| 0
| 0
| 62
| 62
|
[
"Cu",
"Sn",
"Yb"
] |
mp-5821
|
mp-5821
|
TaAgS3
|
# generated using pymatgen
data_TaAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37772243
_cell_length_b 7.37772243
_cell_length_c 7.78599500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.41907371
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAgS3
_chemical_formula_sum 'Ta2 Ag2 S6'
_cell_volume 189.63317688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73699000 0.26301000 0.75000000 1
Ta Ta1 1 0.26301000 0.73699000 0.25000000 1
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.32539800 0.67460200 0.92964800 1
S S5 1 0.67460200 0.32539800 0.07035200 1
S S6 1 0.67460200 0.32539800 0.42964800 1
S S7 1 0.32539800 0.67460200 0.57035200 1
S S8 1 0.10430400 0.89569600 0.75000000 1
S S9 1 0.89569600 0.10430400 0.25000000 1
|
# generated using pymatgen
data_TaAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39209600
_cell_length_b 14.36025201
_cell_length_c 7.78599500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAgS3
_chemical_formula_sum 'Ta4 Ag4 S12'
_cell_volume 379.26635421
_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 0.00000000 0.26301000 0.25000000 1.0
Ta Ta1 1 0.50000000 0.23699000 0.75000000 1.0
Ta Ta2 1 0.50000000 0.76301000 0.25000000 1.0
Ta Ta3 1 0.00000000 0.73699000 0.75000000 1.0
Ag Ag4 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.50000000 0.00000000 1.0
S S8 1 0.50000000 0.17460200 0.07035200 1.0
S S9 1 0.00000000 0.32539800 0.92964800 1.0
S S10 1 0.00000000 0.32539800 0.57035200 1.0
S S11 1 0.50000000 0.17460200 0.42964800 1.0
S S12 1 0.50000000 0.39569600 0.25000000 1.0
S S13 1 0.00000000 0.10430400 0.75000000 1.0
S S14 1 0.00000000 0.67460200 0.07035200 1.0
S S15 1 0.50000000 0.82539800 0.92964800 1.0
S S16 1 0.50000000 0.82539800 0.57035200 1.0
S S17 1 0.00000000 0.67460200 0.42964800 1.0
S S18 1 0.00000000 0.89569600 0.25000000 1.0
S S19 1 0.50000000 0.60430400 0.75000000 1.0
|
[
[
1.2999190622761394e-15,
3.7768898805863915,
1.9464987499999995
],
[
1.6960480010415366,
3.403236123341961,
5.839496250000001
],
[
0,
0,
3.8929975
],
[
0,
0,
0
],
[
1.6960480010415364,
2.507328721075796,
0.5477603202399997
],
[
1.2112202457661184e-15,
4.672797282852556,
7.238234679760001
],
[
1.2112202457661184e-15,
4.672797282852556,
4.44075782024
],
[
1.6960480010415364,
2.507328721075796,
3.345237179760001
],
[
1.696048001041537,
5.682294278500867,
1.9464987500000004
],
[
7.197247126525607e-16,
1.497831725427485,
5.83949625
]
] |
[
[
3.3920960020830715,
0,
9.609025922178921e-16
],
[
-1.696048001041534,
7.180126003928352,
4.517552079448567e-16
],
[
0,
0,
7.785995
]
] |
[
73,
73,
47,
47,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.960015
| 0.006
| 0
| 63
| 63
|
[
"Ta",
"Ag",
"S"
] |
mp-1019277
|
mp-1019277
|
SrHgPb
|
# generated using pymatgen
data_SrHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12559347
_cell_length_b 5.12559347
_cell_length_c 8.29971900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999314
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHgPb
_chemical_formula_sum 'Sr2 Hg2 Pb2'
_cell_volume 188.83494486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.66536200 1
Sr Sr1 1 0.00000000 0.00000000 0.16536200 1
Hg Hg2 1 0.66666700 0.33333300 0.47435600 1
Hg Hg3 1 0.33333300 0.66666700 0.97435600 1
Pb Pb4 1 0.66666700 0.33333300 0.88028200 1
Pb Pb5 1 0.33333300 0.66666700 0.38028200 1
|
# generated using pymatgen
data_SrHgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12559347
_cell_length_b 5.12559347
_cell_length_c 8.29971900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHgPb
_chemical_formula_sum 'Sr2 Hg2 Pb2'
_cell_volume 188.83493190
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.66536200 1.0
Sr Sr1 1 0.00000000 0.00000000 0.16536200 1.0
Hg Hg2 1 0.66666667 0.33333333 0.47435600 1.0
Hg Hg3 1 0.33333333 0.66666667 0.97435600 1.0
Pb Pb4 1 0.66666667 0.33333333 0.88028200 1.0
Pb Pb5 1 0.33333333 0.66666667 0.38028200 1.0
|
[
[
0,
0,
2.7774013667219997
],
[
0,
0,
6.9272608667219995
],
[
-4.857445557436818e-16,
2.9592626673802185,
4.362697494036
],
[
2.562797000733477,
1.479631333690109,
0.21283799403600015
],
[
-4.857445557436818e-16,
2.9592626673802185,
0.9936257592420006
],
[
2.562797000733477,
1.479631333690109,
5.143485259242
]
] |
[
[
5.125594001466953,
0,
1.451962609443109e-15
],
[
-2.5627970007334775,
4.438894001070327,
3.1385208183830375e-16
],
[
0,
0,
8.299719
]
] |
[
38,
38,
80,
80,
82,
82
] |
[
1,
1,
1
] | -0.466089
| 0
| 0
| 186
| 186
|
[
"Sr",
"Hg",
"Pb"
] |
mp-1218129
|
mp-1218129
|
SrNdMgRuO6
|
# generated using pymatgen
data_SrNdMgRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67480200
_cell_length_b 5.58895800
_cell_length_c 9.66182727
_cell_angle_alpha 54.94471949
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNdMgRuO6
_chemical_formula_sum 'Sr2 Nd2 Mg2 Ru2 O12'
_cell_volume 250.84857937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21865100 0.24503800 0.25040600 1
Sr Sr1 1 0.78134900 0.24503800 0.75040600 1
Nd Nd2 1 0.30241200 0.76294300 0.75094500 1
Nd Nd3 1 0.69758800 0.76294300 0.25094500 1
Mg Mg4 1 0.75702100 0.49936000 0.00142300 1
Mg Mg5 1 0.24297900 0.49936000 0.50142300 1
Ru Ru6 1 0.75239500 0.00011900 0.49974200 1
Ru Ru7 1 0.24760500 0.00011900 0.99974200 1
O O8 1 0.03868700 0.14937800 0.54556800 1
O O9 1 0.96131300 0.14937800 0.04556800 1
O O10 1 0.47831600 0.82388400 0.45942900 1
O O11 1 0.52168400 0.82388400 0.95942900 1
O O12 1 0.76474800 0.33554500 0.25666400 1
O O13 1 0.23525200 0.33554500 0.75666400 1
O O14 1 0.72463400 0.69164900 0.74352600 1
O O15 1 0.27536600 0.69164900 0.24352600 1
O O16 1 0.94887300 0.75754100 0.45475300 1
O O17 1 0.05112700 0.75754100 0.95475300 1
O O18 1 0.53332800 0.23454400 0.53754600 1
O O19 1 0.46667200 0.23454400 0.03754600 1
|
# generated using pymatgen
data_SrNdMgRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58895800
_cell_length_b 5.67480200
_cell_length_c 9.66182727
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.05528051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNdMgRuO6
_chemical_formula_sum 'Sr2 Nd2 Mg2 Ru2 O12'
_cell_volume 250.84857945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75496200 0.78134900 0.25040600 1.0
Sr Sr1 1 0.75496200 0.21865100 0.75040600 1.0
Nd Nd2 1 0.23705700 0.69758800 0.75094500 1.0
Nd Nd3 1 0.23705700 0.30241200 0.25094500 1.0
Mg Mg4 1 0.50064000 0.24297900 0.00142300 1.0
Mg Mg5 1 0.50064000 0.75702100 0.50142300 1.0
Ru Ru6 1 0.99988100 0.24760500 0.49974200 1.0
Ru Ru7 1 0.99988100 0.75239500 0.99974200 1.0
O O8 1 0.85062200 0.96131300 0.54556800 1.0
O O9 1 0.85062200 0.03868700 0.04556800 1.0
O O10 1 0.17611600 0.52168400 0.45942900 1.0
O O11 1 0.17611600 0.47831600 0.95942900 1.0
O O12 1 0.66445500 0.23525200 0.25666400 1.0
O O13 1 0.66445500 0.76474800 0.75666400 1.0
O O14 1 0.30835100 0.27536600 0.74352600 1.0
O O15 1 0.30835100 0.72463400 0.24352600 1.0
O O16 1 0.24245900 0.05112700 0.45475300 1.0
O O17 1 0.24245900 0.94887300 0.95475300 1.0
O O18 1 0.76545600 0.46667200 0.53754600 1.0
O O19 1 0.76545600 0.53332800 0.03754600 1.0
|
[
[
2.7689811264145483,
1.240801132102,
5.942567858145979
],
[
5.563425227477987,
4.434000867898,
2.0019069091603057
],
[
2.872062580414576,
1.716128222424,
1.984193057221703
],
[
0.07761847935113728,
3.9586737775759997,
5.924854006207376
],
[
2.7988202005257032,
4.295944284842,
7.9119867197204705
],
[
0.004376099462265138,
1.378857715158,
3.943393891259597
],
[
2.7936672456033427,
4.26969265079,
3.970629533404208
],
[
5.588111346666781,
1.40510934921,
0.029968584418536233
],
[
3.8839755005152647,
0.21954106497399994,
3.613629160506362
],
[
1.0895313994518256,
5.455260935026,
7.554290109492035
],
[
1.5834046832091713,
2.7143485934319997,
4.283426688297816
],
[
4.377848784272609,
2.9604534065679995,
0.34276573931214344
],
[
3.3097898932933543,
4.339793479896,
5.895774576324136
],
[
0.5153457922299169,
1.335008520104,
1.9271817478632627
],
[
2.4321444233605622,
4.112154472468,
2.0406732089674464
],
[
5.226588524424002,
1.562647527532,
6.009266037428321
],
[
1.1864874319823229,
5.384666398146,
4.318426664812706
],
[
3.9809315330457617,
0.290135601854,
0.3777657158270332
],
[
4.31512469198014,
3.026530801056,
3.679231971219275
],
[
1.5206805909167016,
2.6482711989439998,
7.619892920204947
]
] |
[
[
5.588888202126877,
0,
0.027931879475201267
],
[
-3.474814052547499e-16,
5.674802,
3.474814052547499e-16
],
[
0,
0,
7.909253777446547
]
] |
[
38,
38,
60,
60,
12,
12,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.778561
| 0.3672
| 0
| 7
| 7
|
[
"Mg",
"Nd",
"O",
"Ru",
"Sr"
] |
mp-17092
|
mp-17092
|
ScSnPd
|
# generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54358950
_cell_length_b 7.54358950
_cell_length_c 7.24652900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999563
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSnPd
_chemical_formula_sum 'Sc6 Sn6 Pd6'
_cell_volume 357.12214400
_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
Sc Sc0 1 0.40088200 0.01498000 0.25000000 1
Sc Sc1 1 0.61409800 0.59911800 0.25000000 1
Sc Sc2 1 0.98502000 0.38590200 0.25000000 1
Sc Sc3 1 0.38590200 0.98502000 0.75000000 1
Sc Sc4 1 0.59911800 0.61409800 0.75000000 1
Sc Sc5 1 0.01498000 0.40088200 0.75000000 1
Sn Sn6 1 0.72512200 0.00000000 0.00000000 1
Sn Sn7 1 0.27487800 0.27487800 0.50000000 1
Sn Sn8 1 0.00000000 0.72512200 0.50000000 1
Sn Sn9 1 0.00000000 0.72512200 0.00000000 1
Sn Sn10 1 0.27487800 0.27487800 0.00000000 1
Sn Sn11 1 0.72512200 0.00000000 0.50000000 1
Pd Pd12 1 0.33333300 0.66666700 0.03220600 1
Pd Pd13 1 0.33333300 0.66666700 0.46779400 1
Pd Pd14 1 0.66666700 0.33333300 0.96779400 1
Pd Pd15 1 0.66666700 0.33333300 0.53220600 1
Pd Pd16 1 0.00000000 0.00000000 0.25000000 1
Pd Pd17 1 0.00000000 0.00000000 0.75000000 1
|
# generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54358950
_cell_length_b 7.54358950
_cell_length_c 7.24652900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSnPd
_chemical_formula_sum 'Sc6 Sn6 Pd6'
_cell_volume 357.12212813
_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
Sc Sc0 1 0.40088200 0.01498000 0.25000000 1.0
Sc Sc1 1 0.61409800 0.59911800 0.25000000 1.0
Sc Sc2 1 0.98502000 0.38590200 0.25000000 1.0
Sc Sc3 1 0.38590200 0.98502000 0.75000000 1.0
Sc Sc4 1 0.59911800 0.61409800 0.75000000 1.0
Sc Sc5 1 0.01498000 0.40088200 0.75000000 1.0
Sn Sn6 1 0.72512200 0.00000000 0.00000000 1.0
Sn Sn7 1 0.27487800 0.27487800 0.50000000 1.0
Sn Sn8 1 0.00000000 0.72512200 0.50000000 1.0
Sn Sn9 1 0.00000000 0.72512200 0.00000000 1.0
Sn Sn10 1 0.27487800 0.27487800 0.00000000 1.0
Sn Sn11 1 0.72512200 0.00000000 0.50000000 1.0
Pd Pd12 1 0.33333333 0.66666667 0.03220600 1.0
Pd Pd13 1 0.33333333 0.66666667 0.46779400 1.0
Pd Pd14 1 0.66666667 0.33333333 0.96779400 1.0
Pd Pd15 1 0.66666667 0.33333333 0.53220600 1.0
Pd Pd16 1 0.00000000 0.00000000 0.25000000 1.0
Pd Pd17 1 0.00000000 0.00000000 0.75000000 1.0
|
[
[
5.434896750000002,
3.91400220478019,
2.3727527992160824
],
[
5.434896750000001,
2.5210747779720935,
5.975043199390891
],
[
5.43489675,
0.09786344764738703,
2.9675877531198678
],
[
1.8116322500000015,
4.011865652427577,
2.2032483356869497
],
[
1.811632250000001,
2.6189382256194804,
-1.3990418520082395
],
[
1.8116322500000024,
6.435076982752284,
-0.8042074802250255
],
[
6.875196651068454e-16,
1.7957615996274003,
1.0367832603261706
],
[
3.6232645000000017,
4.73717883077227,
4.8085777859816705
],
[
3.6232645,
5.419744613399538e-17,
5.470022705419
],
[
3.740831337102705e-32,
5.419744613399538e-17,
5.470022705419
],
[
1.8136614592714078e-15,
4.73717883077227,
4.8085777859816705
],
[
3.6232645000000008,
1.7957615996274003,
1.0367832603261709
],
[
7.013147287026002,
4.355293620266447,
-3.3218210492557483e-7
],
[
3.8566462129740016,
4.355293620266447,
-3.3218210492557483e-7
],
[
0.2333817129740005,
2.177646810133223,
3.7717945839089473
],
[
3.389882787026001,
2.177646810133223,
3.7717945839089473
],
[
5.43489675,
0,
3.3279144542919266e-16
],
[
1.81163225,
0,
1.1093048180973088e-16
]
] |
[
[
7.246529,
0,
4.437219272389235e-16
],
[
2.5011811243782533e-15,
6.5329404303996705,
-3.7717952482731576
],
[
0,
0,
7.5435894999999995
]
] |
[
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.851316
| 0
| 0
| 190
| 190
|
[
"Sc",
"Sn",
"Pd"
] |
mp-1173961
|
mp-1173961
|
Li3Mn2O5
|
# generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96652773
_cell_length_b 9.92462807
_cell_length_c 6.46913387
_cell_angle_alpha 99.43877510
_cell_angle_beta 103.33231923
_cell_angle_gamma 93.12398702
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 181.97251893
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89984700 0.69996900 0.80000100 1
Li Li1 1 0.39989000 0.20002600 0.80002900 1
Li Li2 1 0.08427000 0.30277100 0.18180300 1
Li Li3 1 0.71556600 0.09720800 0.41828600 1
Li Li4 1 0.51903300 0.48596500 0.98954800 1
Li Li5 1 0.28092800 0.91399800 0.61050300 1
Mn Mn6 1 0.81993600 0.39144500 0.60328300 1
Mn Mn7 1 0.20903400 0.59632900 0.39169100 1
Mn Mn8 1 0.98019700 0.00861500 0.99654200 1
Mn Mn9 1 0.59110900 0.80365400 0.20833100 1
O O10 1 0.54846400 0.13120900 0.09200800 1
O O11 1 0.25168100 0.26881900 0.50803500 1
O O12 1 0.37233700 0.53161600 0.67471500 1
O O13 1 0.42775100 0.86841600 0.92531800 1
O O14 1 0.94643400 0.35524800 0.87689400 1
O O15 1 0.85359900 0.04474800 0.72301600 1
O O16 1 0.71240200 0.74234800 0.49090700 1
O O17 1 0.08752000 0.65762800 0.10913800 1
O O18 1 0.09602800 0.94906800 0.28893800 1
O O19 1 0.70397300 0.45092000 0.31101500 1
|
# generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96652773
_cell_length_b 6.46523045
_cell_length_c 9.92462807
_cell_angle_alpha 79.09984398
_cell_angle_beta 86.87601298
_cell_angle_gamma 76.81444360
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 181.97251924
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.80231300 0.88189050 0.39725900 1.0
Li Li3 1 0.19768700 0.11810950 0.60274100 1.0
Li Li4 1 0.42933100 0.68963550 0.21406500 1.0
Li Li5 1 0.57066900 0.31036450 0.78593500 1.0
Mn Mn6 1 0.11649900 0.30337050 0.30858500 1.0
Mn Mn7 1 0.71718900 0.09177850 0.10370100 1.0
Mn Mn8 1 0.88350100 0.69662950 0.69141500 1.0
Mn Mn9 1 0.28281100 0.90822150 0.89629900 1.0
O O10 1 0.35630200 0.79209550 0.56882100 1.0
O O11 1 0.64369800 0.20790450 0.43117900 1.0
O O12 1 0.59746800 0.37480250 0.16841400 1.0
O O13 1 0.40253200 0.62519750 0.83158600 1.0
O O14 1 0.96938600 0.57698150 0.34478200 1.0
O O15 1 0.03061400 0.42301850 0.65521800 1.0
O O16 1 0.12134100 0.19099450 0.95768200 1.0
O O17 1 0.87865900 0.80900550 0.04231800 1.0
O O18 1 0.70693600 0.98902550 0.75096200 1.0
O O19 1 0.29306400 0.01097450 0.24903800 1.0
|
[
[
1.4239364159430627,
4.951987631308025,
3.971889373574237
],
[
2.9050799837501966,
4.952160950658473,
9.014507567050364
],
[
2.929597881300333,
1.1253563524729255,
7.2879027089656
],
[
1.4704558034503086,
2.5891806364608403,
9.519315961513586
],
[
2.963882128168863,
6.125279164133038,
6.3969908047337
],
[
2.846824846191465,
3.7789994073462956,
1.7083013866102146
],
[
1.4925162297637107,
3.734307774838281,
6.8122589636470465
],
[
2.973439544019141,
2.4245582034205855,
4.617288332916297
],
[
4.319050957441909,
6.168571861883876,
11.216486652789689
],
[
1.4276274883379791,
1.289564057067469,
2.2652411205738616
],
[
1.4818290216060324,
0.569527385567504,
8.808706716420504
],
[
2.9192113451895043,
3.1447248644333854,
7.998026800965651
],
[
3.0179389116502002,
4.176470197734746,
5.586200567754463
],
[
2.7931721859756053,
5.727696954162156,
2.5184082597499735
],
[
1.4426027865353288,
5.427953517518378,
7.482224153507963
],
[
1.4064169781560292,
4.475452267231921,
10.385564237648572
],
[
1.3483834732681048,
3.0387029417744844,
3.1930732600216465
],
[
3.0519932371331517,
0.6755616881800088,
3.689514338207468
],
[
2.7981641827566777,
1.7885195171192014,
0.9892053804913034
],
[
1.602589309431945,
1.9251756349695381,
5.893178291370221
]
] |
[
[
2.962119299488333,
0,
0.1616664110373575
],
[
1.4102240526778722,
6.18997680166403,
1.2225629025809088
],
[
0,
0,
9.924628070000002
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.118175
| 0.7997
| 0.053841
| 2
| 2
|
[
"Li",
"Mn",
"O"
] |
mp-1112476
|
mp-1112476
|
K2AgBiCl6
|
# generated using pymatgen
data_K2AgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65908933
_cell_length_b 7.65908933
_cell_length_c 7.65908933
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgBiCl6
_chemical_formula_sum 'K2 Ag1 Bi1 Cl6'
_cell_volume 317.69940831
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74954400 0.25045600 0.25045600 1
Cl Cl5 1 0.25045600 0.25045600 0.74954400 1
Cl Cl6 1 0.25045600 0.74954400 0.74954400 1
Cl Cl7 1 0.25045600 0.74954400 0.25045600 1
Cl Cl8 1 0.74954400 0.25045600 0.74954400 1
Cl Cl9 1 0.74954400 0.74954400 0.25045600 1
|
# generated using pymatgen
data_K2AgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83158801
_cell_length_b 10.83158801
_cell_length_c 10.83158801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgBiCl6
_chemical_formula_sum 'K8 Ag4 Bi4 Cl24'
_cell_volume 1270.79763534
_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
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25045600 0.00000000 1.0
Cl Cl17 1 0.75045600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74954400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75045600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24954400 1.0
Cl Cl21 1 0.74954400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75045600 0.50000000 1.0
Cl Cl23 1 0.75045600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24954400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25045600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74954400 1.0
Cl Cl27 1 0.74954400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25045600 0.50000000 1.0
Cl Cl29 1 0.25045600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74954400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25045600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74954400 1.0
Cl Cl33 1 0.24954400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75045600 0.00000000 1.0
Cl Cl35 1 0.25045600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24954400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75045600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24954400 1.0
Cl Cl39 1 0.24954400 0.50000000 0.00000000 1.0
|
[
[
2.210988643211443,
1.5634050627412575,
3.829544664999998
],
[
6.632965929634337,
4.690215188223771,
11.488633994999997
],
[
4.421977286422891,
3.126810125482515,
7.659089329999999
],
[
0,
0,
0
],
[
3.318499386459777,
4.687363537389332,
5.747809542234478
],
[
2.215021486496662,
1.5662567135756975,
7.659089329999999
],
[
5.525455186386003,
1.5662567135756984,
9.570369117765518
],
[
3.3184993864597763,
4.68736353738933,
9.570369117765518
],
[
5.525455186386004,
1.566256713575699,
5.747809542234479
],
[
6.628933086349118,
4.68736353738933,
7.659089329999997
]
] |
[
[
6.632965929634336,
0,
3.829544664999999
],
[
2.2109886432114467,
6.253620250965027,
3.8295446649999985
],
[
0,
0,
7.65908933
]
] |
[
19,
19,
47,
83,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.627311
| 2.0727
| 0
| 225
| 225
|
[
"Ag",
"Bi",
"Cl",
"K"
] |
mp-1228493
|
mp-1228493
|
Ba2La3Nd(CuO5)2
|
# generated using pymatgen
data_Ba2La3Nd(CuO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91848900
_cell_length_b 6.85205486
_cell_length_c 6.85205486
_cell_angle_alpha 89.91547852
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2La3Nd(CuO5)2
_chemical_formula_sum 'Ba2 La3 Nd1 Cu2 O10'
_cell_volume 277.87663789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00093100 0.99721600 1
Ba Ba1 1 0.50000000 0.49721600 0.50093100 1
La La2 1 0.00000000 0.82400200 0.32400200 1
La La3 1 0.00000000 0.32347700 0.17429500 1
La La4 1 0.00000000 0.67429500 0.82347700 1
Nd Nd5 1 0.00000000 0.17401900 0.67401900 1
Cu Cu6 1 0.50000000 0.49850800 0.99850800 1
Cu Cu7 1 0.50000000 0.00107100 0.50107100 1
O O8 1 0.73950700 0.35714200 0.85714200 1
O O9 1 0.73848800 0.64016400 0.14016400 1
O O10 1 0.74051600 0.14141300 0.36413700 1
O O11 1 0.74051600 0.86413700 0.64141300 1
O O12 1 0.26151200 0.64016400 0.14016400 1
O O13 1 0.26049300 0.35714200 0.85714200 1
O O14 1 0.25948400 0.86413700 0.64141300 1
O O15 1 0.25948400 0.14141300 0.36413700 1
O O16 1 0.00000000 0.49846300 0.50230400 1
O O17 1 0.00000000 0.00230400 0.99846300 1
|
# generated using pymatgen
data_Ba2La3Nd(CuO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68311884
_cell_length_b 9.69741371
_cell_length_c 5.91848900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2La3Nd(CuO5)2
_chemical_formula_sum 'Ba4 La6 Nd2 Cu4 O20'
_cell_volume 555.75327514
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75185750 0.74907350 0.50000000 1.0
Ba Ba1 1 0.24814250 0.74907350 0.50000000 1.0
Ba Ba2 1 0.25185750 0.24907350 0.50000000 1.0
Ba Ba3 1 0.74814250 0.24907350 0.50000000 1.0
La La4 1 0.50000000 0.82400200 0.00000000 1.0
La La5 1 0.32459100 0.49888600 0.00000000 1.0
La La6 1 0.17540900 0.99888600 0.00000000 1.0
La La7 1 0.00000000 0.32400200 0.00000000 1.0
La La8 1 0.82459100 0.99888600 0.00000000 1.0
La La9 1 0.67540900 0.49888600 0.00000000 1.0
Nd Nd10 1 0.00000000 0.67401900 0.00000000 1.0
Nd Nd11 1 0.50000000 0.17401900 0.00000000 1.0
Cu Cu12 1 0.00000000 0.99850800 0.50000000 1.0
Cu Cu13 1 0.00000000 0.50107100 0.50000000 1.0
Cu Cu14 1 0.50000000 0.49850800 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00107100 0.50000000 1.0
O O16 1 0.00000000 0.85714200 0.73950700 1.0
O O17 1 0.50000000 0.64016400 0.73848800 1.0
O O18 1 0.13863800 0.50277500 0.74051600 1.0
O O19 1 0.36136200 0.00277500 0.74051600 1.0
O O20 1 0.50000000 0.64016400 0.26151200 1.0
O O21 1 0.00000000 0.85714200 0.26049300 1.0
O O22 1 0.36136200 0.00277500 0.25948400 1.0
O O23 1 0.13863800 0.50277500 0.25948400 1.0
O O24 1 0.24807950 0.75038350 0.00000000 1.0
O O25 1 0.75192050 0.75038350 0.00000000 1.0
O O26 1 0.50000000 0.35714200 0.73950700 1.0
O O27 1 0.00000000 0.14016400 0.73848800 1.0
O O28 1 0.63863800 0.00277500 0.74051600 1.0
O O29 1 0.86136200 0.50277500 0.74051600 1.0
O O30 1 0.00000000 0.14016400 0.26151200 1.0
O O31 1 0.50000000 0.35714200 0.26049300 1.0
O O32 1 0.86136200 0.50277500 0.25948400 1.0
O O33 1 0.63863800 0.00277500 0.25948400 1.0
O O34 1 0.74807950 0.25038350 0.00000000 1.0
O O35 1 0.25192050 0.25038350 0.00000000 1.0
|
[
[
2.9592445,
0.00637925613354309,
6.832988149815622
],
[
2.9592445,
3.406947602251086,
3.437432551260965
],
[
-3.457239614981834e-16,
5.646100765361733,
2.2284084890736673
],
[
-1.3572024084109974e-16,
2.2164797382493213,
1.1975486065969403
],
[
-2.829118601877393e-16,
4.620301304583714,
5.649325352259921
],
[
-7.301261168777792e-17,
1.1923864372750108,
4.620174148334762
],
[
2.9592445,
3.415800447497636,
6.846870511868218
],
[
2.9592445,
0.0073385427701661106,
3.4333768064206014
],
[
4.376764044923,
2.4471539141201357,
5.876793997326059
],
[
4.370733104632,
4.386434074622426,
0.9668821936391117
],
[
4.382735800324,
0.9689685796055092,
2.4965161028351113
],
[
4.382735800324,
5.92110768793934,
4.403731758728971
],
[
1.547755895368,
4.386434074622426,
0.9668821936391115
],
[
1.5417249550769996,
2.4471539141201357,
5.876793997326059
],
[
1.5357531996759994,
5.92110768793934,
4.40373175872897
],
[
1.5357531996759999,
0.9689685796055092,
2.496516102835111
],
[
-2.0913857371738052e-16,
3.4154921053644354,
3.4468530272568816
],
[
-9.666821285528609e-19,
0.015787117219853146,
6.841546540506889
]
] |
[
[
5.918489,
0,
3.6240293048194096e-16
],
[
-4.195668960732903e-16,
6.8520474044501505,
0.010107997703824896
],
[
0,
0,
6.85205486
]
] |
[
56,
56,
57,
57,
57,
60,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.996094
| 0.7635
| 0.028666
| 38
| 38
|
[
"Ba",
"Cu",
"La",
"Nd",
"O"
] |
mp-1183079
|
mp-1183079
|
Ac2MgTl
|
# generated using pymatgen
data_Ac2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84117295
_cell_length_b 5.84117295
_cell_length_c 5.84117295
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2MgTl
_chemical_formula_sum 'Ac2 Mg1 Tl1'
_cell_volume 140.92407643
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Ac Ac1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ac2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26066601
_cell_length_b 8.26066601
_cell_length_c 8.26066601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2MgTl
_chemical_formula_sum 'Ac8 Mg4 Tl4'
_cell_volume 563.69630698
_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
Ac Ac0 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.25000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
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
|
[
[
1.686201387532834,
1.1923244355706284,
2.9205864750000017
],
[
5.058604162598491,
3.5769733067118885,
8.761759425
],
[
3.372402775065662,
2.3846488711412586,
5.841172950000001
],
[
0,
0,
0
]
] |
[
[
5.05860416259849,
0,
2.9205864750000003
],
[
1.6862013875328299,
4.769297742282518,
2.920586475
],
[
0,
0,
5.841172949999999
]
] |
[
89,
89,
12,
81
] |
[
1,
1,
1
] | -0.209
| 0
| 0
| 225
| 225
|
[
"Ac",
"Mg",
"Tl"
] |
mp-865811
|
mp-865811
|
LaYbAg2
|
# generated using pymatgen
data_LaYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30343804
_cell_length_b 5.30343804
_cell_length_c 5.30343804
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYbAg2
_chemical_formula_sum 'La1 Yb1 Ag2'
_cell_volume 105.47693459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LaYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50019400
_cell_length_b 7.50019400
_cell_length_c 7.50019400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaYbAg2
_chemical_formula_sum 'La4 Yb4 Ag8'
_cell_volume 421.90773892
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.0619413800245003,
2.1651195134110215,
5.303438039999999
],
[
0,
0,
0
],
[
1.5309706900122508,
1.0825597567055116,
2.6517190200000003
],
[
4.592912070036751,
3.2476792701165316,
7.9551570599999994
]
] |
[
[
4.592912070036752,
0,
2.6517190200000003
],
[
1.5309706900122497,
4.330239026822041,
2.6517190200000003
],
[
0,
0,
5.30343804
]
] |
[
57,
70,
47,
47
] |
[
1,
1,
1
] | -0.375
| 0
| 0
| 225
| 225
|
[
"La",
"Yb",
"Ag"
] |
mp-30991
|
mp-30991
|
Ba(IO3)2
|
# generated using pymatgen
data_Ba(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58253646
_cell_length_b 7.58253646
_cell_length_c 8.52064010
_cell_angle_alpha 58.96502953
_cell_angle_beta 58.96502953
_cell_angle_gamma 67.05656565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(IO3)2
_chemical_formula_sum 'Ba2 I4 O12'
_cell_volume 354.50930831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64481100 0.35518900 0.75000000 1
Ba Ba1 1 0.35518900 0.64481100 0.25000000 1
I I2 1 0.15599600 0.20804700 0.30682500 1
I I3 1 0.79195300 0.84400400 0.19317500 1
I I4 1 0.84400400 0.79195300 0.69317500 1
I I5 1 0.20804700 0.15599600 0.80682500 1
O O6 1 0.24070300 0.92663800 0.42389400 1
O O7 1 0.07336200 0.75929700 0.07610600 1
O O8 1 0.75929700 0.07336200 0.57610600 1
O O9 1 0.92663800 0.24070300 0.92389400 1
O O10 1 0.40625900 0.30225100 0.14925300 1
O O11 1 0.69774900 0.59374100 0.35074700 1
O O12 1 0.28365500 0.08474400 0.00829700 1
O O13 1 0.91525600 0.71634500 0.49170300 1
O O14 1 0.71634500 0.91525600 0.99170300 1
O O15 1 0.08474400 0.28365500 0.50829700 1
O O16 1 0.30225100 0.40625900 0.64925300 1
O O17 1 0.59374100 0.69774900 0.85074700 1
|
# generated using pymatgen
data_Ba(IO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64180601
_cell_length_b 8.37640600
_cell_length_c 8.52064010
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.20417262
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(IO3)2
_chemical_formula_sum 'Ba4 I8 O24'
_cell_volume 709.01861755
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.35518900 0.75000000 1.0
Ba Ba1 1 0.50000000 0.14481100 0.25000000 1.0
Ba Ba2 1 0.50000000 0.85518900 0.75000000 1.0
Ba Ba3 1 0.00000000 0.64481100 0.25000000 1.0
I I4 1 0.81797850 0.02602550 0.30682500 1.0
I I5 1 0.68202150 0.52602550 0.19317500 1.0
I I6 1 0.68202150 0.47397450 0.69317500 1.0
I I7 1 0.81797850 0.97397450 0.80682500 1.0
I I8 1 0.31797850 0.52602550 0.30682500 1.0
I I9 1 0.18202150 0.02602550 0.19317500 1.0
I I10 1 0.18202150 0.97397450 0.69317500 1.0
I I11 1 0.31797850 0.47397450 0.80682500 1.0
O O12 1 0.91632950 0.84296750 0.42389400 1.0
O O13 1 0.58367050 0.34296750 0.07610600 1.0
O O14 1 0.58367050 0.65703250 0.57610600 1.0
O O15 1 0.91632950 0.15703250 0.92389400 1.0
O O16 1 0.64574500 0.94799600 0.14925300 1.0
O O17 1 0.35425500 0.94799600 0.35074700 1.0
O O18 1 0.81580050 0.90054450 0.00829700 1.0
O O19 1 0.68419950 0.40054450 0.49170300 1.0
O O20 1 0.68419950 0.59945550 0.99170300 1.0
O O21 1 0.81580050 0.09945550 0.50829700 1.0
O O22 1 0.14574500 0.55200400 0.64925300 1.0
O O23 1 0.85425500 0.55200400 0.85074700 1.0
O O24 1 0.41632950 0.34296750 0.42389400 1.0
O O25 1 0.08367050 0.84296750 0.07610600 1.0
O O26 1 0.08367050 0.15703250 0.57610600 1.0
O O27 1 0.41632950 0.65703250 0.92389400 1.0
O O28 1 0.14574500 0.44799600 0.14925300 1.0
O O29 1 0.85425500 0.44799600 0.35074700 1.0
O O30 1 0.31580050 0.40054450 0.00829700 1.0
O O31 1 0.18419950 0.90054450 0.49170300 1.0
O O32 1 0.18419950 0.09945550 0.99170300 1.0
O O33 1 0.31580050 0.59945550 0.50829700 1.0
O O34 1 0.64574500 0.05200400 0.64925300 1.0
O O35 1 0.35425500 0.05200400 0.85074700 1.0
|
[
[
-0.6270370209172902,
2.2745432956069664,
5.170355351609269
],
[
3.752296855208237,
4.129211594344486,
-1.606365274740807
],
[
0.35079767901635994,
5.404794742138585,
-0.27271321232156315
],
[
-0.537054817489251,
1.3322819935897297,
1.1416754444262274
],
[
2.774462155274586,
0.9989601478128669,
3.836703289190025
],
[
3.6623146517801963,
5.071472896361723,
2.422314632442235
],
[
-0.4672540299843453,
4.862351876675468,
1.274729317452456
],
[
2.2620490963111366,
5.933962623714834,
-3.1969341744804334
],
[
3.592513864275291,
1.5414030132759837,
2.2892607594160053
],
[
0.8632107379798083,
0.4697922662366187,
6.7609242513488965
],
[
0.8672782095110452,
3.8021718321146656,
-0.9934928638551432
],
[
5.40711947233348,
1.9355413192427167,
-0.4859756040858707
],
[
-2.092188632455819,
4.587297796642273,
-1.196058604357444
],
[
1.1216100354496048,
0.5426798043940462,
3.1700761384146823
],
[
5.217448466746765,
1.81645709330918,
4.760048681225906
],
[
2.003649798841342,
5.861075085557406,
0.3939139384537797
],
[
-2.2818596380425356,
4.468213570708737,
4.049965680954333
],
[
2.2579816247798994,
2.601583057836788,
4.557482940723605
]
] |
[
[
6.948379744797029,
0,
-3.035601767248748
],
[
-3.823119910506082,
6.403754889951452,
-1.367675629140247
],
[
0,
0,
7.967267473257457
]
] |
[
56,
56,
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.546154
| 3.5469
| 0
| 15
| 15
|
[
"Ba",
"I",
"O"
] |
mp-756578
|
mp-756578
|
LaMgI5
|
# generated using pymatgen
data_LaMgI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87756165
_cell_length_b 7.87756165
_cell_length_c 17.47629800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.85827534
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgI5
_chemical_formula_sum 'La2 Mg2 I10'
_cell_volume 576.97529590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51539600 0.48460400 0.25000000 1
La La1 1 0.48460400 0.51539600 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1
I I4 1 0.90013600 0.09986400 0.14407200 1
I I5 1 0.90013600 0.09986400 0.35592800 1
I I6 1 0.60847800 0.39152200 0.06569000 1
I I7 1 0.83292500 0.16707500 0.75000000 1
I I8 1 0.60847800 0.39152200 0.43431000 1
I I9 1 0.39152200 0.60847800 0.56569000 1
I I10 1 0.39152200 0.60847800 0.93431000 1
I I11 1 0.16707500 0.83292500 0.25000000 1
I I12 1 0.09986400 0.90013600 0.64407200 1
I I13 1 0.09986400 0.90013600 0.85592800 1
|
# generated using pymatgen
data_LaMgI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36142800
_cell_length_b 15.13941399
_cell_length_c 17.47629800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgI5
_chemical_formula_sum 'La4 Mg4 I20'
_cell_volume 1153.95059042
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.48460400 0.75000000 1.0
La La1 1 0.50000000 0.01539600 0.25000000 1.0
La La2 1 0.50000000 0.98460400 0.75000000 1.0
La La3 1 0.00000000 0.51539600 0.25000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
I I8 1 0.00000000 0.09986400 0.64407200 1.0
I I9 1 0.00000000 0.09986400 0.85592800 1.0
I I10 1 0.00000000 0.39152200 0.56569000 1.0
I I11 1 0.00000000 0.16707500 0.25000000 1.0
I I12 1 0.00000000 0.39152200 0.93431000 1.0
I I13 1 0.50000000 0.10847800 0.06569000 1.0
I I14 1 0.50000000 0.10847800 0.43431000 1.0
I I15 1 0.50000000 0.33292500 0.75000000 1.0
I I16 1 0.50000000 0.40013600 0.14407200 1.0
I I17 1 0.50000000 0.40013600 0.35592800 1.0
I I18 1 0.50000000 0.59986400 0.64407200 1.0
I I19 1 0.50000000 0.59986400 0.85592800 1.0
I I20 1 0.50000000 0.89152200 0.56569000 1.0
I I21 1 0.50000000 0.66707500 0.25000000 1.0
I I22 1 0.50000000 0.89152200 0.93431000 1.0
I I23 1 0.00000000 0.60847800 0.06569000 1.0
I I24 1 0.00000000 0.60847800 0.43431000 1.0
I I25 1 0.00000000 0.83292500 0.75000000 1.0
I I26 1 0.00000000 0.90013600 0.14407200 1.0
I I27 1 0.00000000 0.90013600 0.35592800 1.0
|
[
[
2.4346719679902964e-17,
7.33662057823331,
13.107223500000002
],
[
2.180713998536635,
0.2330864178225521,
4.369074500000001
],
[
0,
0,
0
],
[
0,
0,
8.738149
],
[
-3.3598760375194745e-16,
1.5118824389082455,
14.958452794544
],
[
-3.3598760375194745e-16,
1.5118824389082455,
11.255994205456
],
[
-1.0770904743940035e-16,
5.927413645019566,
16.32827998438
],
[
-1.4171281542660146e-16,
2.529417592732066,
4.3690745
],
[
-1.0770904743940035e-16,
5.927413645019566,
9.886167015620002
],
[
2.180713998536635,
1.6422933510362954,
7.59013098438
],
[
2.180713998536635,
1.6422933510362954,
1.1480180156200013
],
[
2.1807139985366346,
5.040289403323796,
13.107223500000002
],
[
2.1807139985366346,
6.057824557147618,
6.220303794544002
],
[
2.1807139985366346,
6.057824557147618,
2.517845205456001
]
] |
[
[
4.361427997073269,
0,
1.2354919983354762e-15
],
[
-2.180713998536635,
7.569706996055863,
4.823615329879221e-16
],
[
0,
0,
17.476298
]
] |
[
57,
57,
12,
12,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.593965
| 1.9732
| 0.015375
| 63
| 63
|
[
"I",
"La",
"Mg"
] |
mp-13534
|
mp-13534
|
LaZnNi
|
# generated using pymatgen
data_LaZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26656175
_cell_length_b 7.26656175
_cell_length_c 3.94272300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999771
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnNi
_chemical_formula_sum 'La3 Zn3 Ni3'
_cell_volume 180.29548237
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.58389600 0.00000000 1
La La1 1 0.41610400 0.41610400 0.00000000 1
La La2 1 0.58389600 0.00000000 0.00000000 1
Zn Zn3 1 0.22889200 0.00000000 0.50000000 1
Zn Zn4 1 0.77110800 0.77110800 0.50000000 1
Zn Zn5 1 0.00000000 0.22889200 0.50000000 1
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1
Ni Ni7 1 0.66666700 0.33333300 0.50000000 1
Ni Ni8 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_LaZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26656175
_cell_length_b 7.26656175
_cell_length_c 3.94272300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnNi
_chemical_formula_sum 'La3 Zn3 Ni3'
_cell_volume 180.29547828
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.58389600 0.00000000 1.0
La La1 1 0.41610400 0.41610400 0.00000000 1.0
La La2 1 0.58389600 0.00000000 0.00000000 1.0
Zn Zn3 1 0.22889200 0.00000000 0.50000000 1.0
Zn Zn4 1 0.77110800 0.77110800 0.50000000 1.0
Zn Zn5 1 0.00000000 0.22889200 0.50000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.50000000 1.0
Ni Ni8 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
2.4093287031712357e-15,
6.293027218883416,
0.6096352130580402
],
[
3.9427230000000013,
3.674473420997151,
5.145103433349503
],
[
3.942723000000001,
2.618553797886265,
1.5118226005525393
],
[
1.9713615000000018,
4.852603632698753,
2.8016517550104476
],
[
1.9713615000000004,
1.4404235861846626,
-0.8316289836114055
],
[
1.9713615,
1.5162914248901002e-17,
1.6632578520810002
],
[
0,
0,
0
],
[
1.9713615000000009,
2.097675739627805,
3.6332807911600136
],
[
1.9713615000000015,
4.195351479255611,
-1.67679973448216e-7
]
] |
[
[
3.942723,
0,
2.414221550937325e-16
],
[
2.4093287031712357e-15,
6.293027218883416,
-3.6332811265199596
],
[
0,
0,
7.26656175
]
] |
[
57,
57,
57,
30,
30,
30,
28,
28,
28
] |
[
1,
1,
1
] | -0.391875
| 0
| 0
| 189
| 189
|
[
"La",
"Ni",
"Zn"
] |
mp-1226551
|
mp-1226551
|
CePtRh
|
# generated using pymatgen
data_CePtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43440281
_cell_length_b 5.43440281
_cell_length_c 5.43440281
_cell_angle_alpha 120.57341630
_cell_angle_beta 119.45624532
_cell_angle_gamma 89.97703827
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePtRh
_chemical_formula_sum 'Ce2 Pt2 Rh2'
_cell_volume 113.44659111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12359600 0.87359600 0.25000000 1
Ce Ce1 1 0.87640400 0.12640400 0.75000000 1
Pt Pt2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.50000000 0.00000000 0.00000000 1
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CePtRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38723400
_cell_length_b 5.47900600
_cell_length_c 7.68694600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePtRh
_chemical_formula_sum 'Ce4 Pt4 Rh4'
_cell_volume 226.89318187
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.75000000 0.37359600 1.0
Ce Ce1 1 0.50000000 0.25000000 0.62640400 1.0
Ce Ce2 1 0.00000000 0.25000000 0.87359600 1.0
Ce Ce3 1 0.00000000 0.75000000 0.12640400 1.0
Pt Pt4 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt5 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt6 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt7 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh9 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh10 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh11 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
4.6807802646653425,
1.6793836270085538,
8.10134874379624
],
[
1.57438087886594,
2.782268286915193,
2.6757065390761023
],
[
6.255161143531283,
4.461651913923748,
8.059853877857893
],
[
2.3394509461089417,
3.928427300009872e-18,
4.052320053431469
],
[
3.1275805717656415,
2.230825956961874,
5.388527641436172
],
[
3.9157101974223414,
4.461651913923748,
9.441936634455324
]
] |
[
[
4.678901892217883,
0,
2.6702372968340393
],
[
1.5762592513133997,
4.461651913923748,
2.672415176009405
],
[
0,
0,
5.4344028100288995
]
] |
[
58,
58,
78,
78,
45,
45
] |
[
1,
1,
1
] | -0.887137
| 0
| 0
| 74
| 74
|
[
"Ce",
"Pt",
"Rh"
] |
mp-8249
|
mp-8249
|
TlPS3
|
# generated using pymatgen
data_TlPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15846103
_cell_length_b 7.15846103
_cell_length_c 7.15846103
_cell_angle_alpha 120.30260698
_cell_angle_beta 108.25444739
_cell_angle_gamma 100.49767170
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPS3
_chemical_formula_sum 'Tl2 P2 S6'
_cell_volume 273.64940426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25014600 0.00000000 0.25014600 1
Tl Tl1 1 0.74985400 0.00000000 0.74985400 1
P P2 1 0.33791900 0.33791900 0.00000000 1
P P3 1 0.66208100 0.66208100 0.00000000 1
S S4 1 0.22325800 0.98662800 0.76337000 1
S S5 1 0.77674200 0.54011200 0.76337000 1
S S6 1 0.31374900 0.50000000 0.81374900 1
S S7 1 0.68625100 0.50000000 0.18625100 1
S S8 1 0.77674200 0.01337200 0.23663000 1
S S9 1 0.22325800 0.45988800 0.23663000 1
|
# generated using pymatgen
data_TlPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12569400
_cell_length_b 8.38953600
_cell_length_c 9.15502200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPS3
_chemical_formula_sum 'Tl4 P4 S12'
_cell_volume 547.29880915
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.74985400 0.00000000 1.0
Tl Tl1 1 0.00000000 0.25014600 0.00000000 1.0
Tl Tl2 1 0.50000000 0.24985400 0.50000000 1.0
Tl Tl3 1 0.50000000 0.75014600 0.50000000 1.0
P P4 1 0.50000000 0.50000000 0.83791900 1.0
P P5 1 0.50000000 0.50000000 0.16208100 1.0
P P6 1 0.00000000 0.00000000 0.33791900 1.0
P P7 1 0.00000000 0.00000000 0.66208100 1.0
S S8 1 0.73663000 0.50000000 0.72325800 1.0
S S9 1 0.73663000 0.50000000 0.27674200 1.0
S S10 1 0.50000000 0.68625100 0.00000000 1.0
S S11 1 0.50000000 0.31374900 0.00000000 1.0
S S12 1 0.26337000 0.50000000 0.27674200 1.0
S S13 1 0.26337000 0.50000000 0.72325800 1.0
S S14 1 0.23663000 0.00000000 0.22325800 1.0
S S15 1 0.23663000 0.00000000 0.77674200 1.0
S S16 1 0.00000000 0.18625100 0.50000000 1.0
S S17 1 0.00000000 0.81374900 0.50000000 1.0
S S18 1 0.76337000 0.00000000 0.77674200 1.0
S S19 1 0.76337000 0.00000000 0.22325800 1.0
|
[
[
6.886097001880059,
1.547214338811289,
9.475241142494346
],
[
8.295805373530344,
4.6380308332533815,
7.018595446776758
],
[
3.9562540663999353,
4.095133308765749,
7.42250707202964
],
[
5.045229243715038,
2.090111863298922,
5.524791036530765
],
[
5.033539646750208,
4.8043397054398564,
8.93297532367232
],
[
0.7124697249110526,
1.3809054666248142,
2.146219105558532
],
[
3.975315618395602,
1.9406144874901181,
7.389289223084977
],
[
5.0261676917193725,
4.2446306845745525,
5.558008885475428
],
[
3.967943663364767,
1.3809054666248146,
4.014322784888087
],
[
8.289013585203922,
4.8043397054398564,
10.801079003001874
]
] |
[
[
6.180419065295429,
0,
3.5465384807106988
],
[
2.8210642448195453,
6.18524517206467,
2.2422985987776207
],
[
0,
0,
7.158461029072086
]
] |
[
81,
81,
15,
15,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.628054
| 1.7793
| 0
| 71
| 71
|
[
"Tl",
"P",
"S"
] |
mp-568058
|
mp-568058
|
YbIn2
|
# generated using pymatgen
data_YbIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93507584
_cell_length_b 4.93507584
_cell_length_c 7.64262800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999785
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn2
_chemical_formula_sum 'Yb2 In4'
_cell_volume 161.19851041
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.25000000 1
Yb Yb1 1 0.00000000 0.00000000 0.75000000 1
In In2 1 0.33333300 0.66666700 0.04634100 1
In In3 1 0.33333300 0.66666700 0.45365900 1
In In4 1 0.66666700 0.33333300 0.95365900 1
In In5 1 0.66666700 0.33333300 0.54634100 1
|
# generated using pymatgen
data_YbIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93507584
_cell_length_b 4.93507584
_cell_length_c 7.64262800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn2
_chemical_formula_sum 'Yb2 In4'
_cell_volume 161.19850695
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.25000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.75000000 1.0
In In2 1 0.33333333 0.66666667 0.04634100 1.0
In In3 1 0.33333333 0.66666667 0.45365900 1.0
In In4 1 0.66666667 0.33333333 0.95365900 1.0
In In5 1 0.66666667 0.33333333 0.54634100 1.0
|
[
[
0,
0,
5.731971
],
[
0,
0,
1.910657
],
[
2.4675380001881675,
1.4246336669153887,
7.288460975852002
],
[
2.4675380001881675,
1.4246336669153887,
4.1754810241480005
],
[
1.8743984141195775e-16,
2.849267333830778,
0.3541670241480004
],
[
1.8743984141195775e-16,
2.849267333830778,
3.467146975852
]
] |
[
[
4.935076000376334,
0,
1.3979932521490568e-15
],
[
-2.4675380001881666,
4.273901000746166,
3.021862415502717e-16
],
[
0,
0,
7.642628
]
] |
[
70,
70,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.459247
| 0
| 0
| 194
| 194
|
[
"In",
"Yb"
] |
mp-2209
|
mp-2209
|
CeGa2
|
# generated using pymatgen
data_CeGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27026528
_cell_length_b 4.27026528
_cell_length_c 4.25222900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998877
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa2
_chemical_formula_sum 'Ce1 Ga2'
_cell_volume 67.15170370
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.66666700 0.33333300 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_CeGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27026528
_cell_length_b 4.27026528
_cell_length_c 4.25222900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa2
_chemical_formula_sum 'Ce1 Ga2'
_cell_volume 67.15169626
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.66666667 0.33333333 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1261145,
1.232719543955204,
2.1351323983863977
],
[
2.1261145000000004,
2.4654390879104073,
-4.832272049961296e-7
]
] |
[
[
4.252229,
0,
2.603739317045775e-16
],
[
1.4158654381627188e-15,
3.6981586318656103,
-2.1351333648408075
],
[
0,
0,
4.27026528
]
] |
[
58,
31,
31
] |
[
1,
1,
1
] | -0.590654
| 0
| 0
| 191
| 191
|
[
"Ce",
"Ga"
] |
mp-9086
|
mp-9086
|
CsDyS2
|
# generated using pymatgen
data_CsDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39993147
_cell_length_b 8.39993147
_cell_length_c 8.39993179
_cell_angle_alpha 28.30567085
_cell_angle_beta 28.30567085
_cell_angle_gamma 28.30566837
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsDyS2
_chemical_formula_sum 'Cs1 Dy1 S2'
_cell_volume 117.75250693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.77285900 0.77285900 0.77285900 1
S S3 1 0.22714100 0.22714100 0.22714100 1
|
# generated using pymatgen
data_CsDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10772221
_cell_length_b 4.10772221
_cell_length_c 24.17456323
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsDyS2
_chemical_formula_sum 'Cs3 Dy3 S6'
_cell_volume 353.25750827
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.33333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.66666667 1.0
Dy Dy3 1 0.66666667 0.33333333 0.83333333 1.0
Dy Dy4 1 0.33333333 0.66666667 0.16666667 1.0
Dy Dy5 1 1.00000000 1.00000000 0.50000000 1.0
S S6 1 0.00000000 0.00000000 0.77285900 1.0
S S7 1 0.33333333 0.66666667 0.89380767 1.0
S S8 1 0.66666667 0.33333333 0.10619233 1.0
S S9 1 0.00000000 0.00000000 0.22714100 1.0
S S10 1 0.33333333 0.66666667 0.43952567 1.0
S S11 1 0.66666667 0.33333333 0.56047433 1.0
|
[
[
0,
0,
0
],
[
2.9239638473142024,
1.7597447914314526,
5.204342439856956
],
[
4.519623550142814,
2.7200691995218413,
7.2763896243003705
],
[
1.3283041444855908,
0.799420383341063,
3.1322952554135366
]
] |
[
[
3.983040461347782,
0,
1.0043765448569553
],
[
1.8648872332806226,
3.5194895828629043,
1.0043765448569553
],
[
0,
0,
8.39993179
]
] |
[
55,
66,
16,
16
] |
[
1,
1,
1
] | -2.068447
| 2.2541
| 0.002482
| 166
| 166
|
[
"Cs",
"Dy",
"S"
] |
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