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-312
|
mp-312
|
ThIr5
|
# generated using pymatgen
data_ThIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33969070
_cell_length_b 5.33969070
_cell_length_c 4.36614000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000871
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThIr5
_chemical_formula_sum 'Th1 Ir5'
_cell_volume 107.81034952
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Ir Ir1 1 0.33333300 0.66666700 0.00000000 1
Ir Ir2 1 0.66666700 0.33333300 0.00000000 1
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1
Ir Ir4 1 0.50000000 0.50000000 0.50000000 1
Ir Ir5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ThIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33969070
_cell_length_b 5.33969070
_cell_length_c 4.36614000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThIr5
_chemical_formula_sum 'Th1 Ir5'
_cell_volume 107.81035887
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir1 1 0.33333333 0.66666667 0.00000000 1.0
Ir Ir2 1 0.66666667 0.33333333 0.00000000 1.0
Ir Ir3 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir4 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.1802985681694334e-15,
3.082871592457623,
4.6865254252645074e-7
],
[
5.901492840847169e-16,
1.541435796228812,
2.669845584326271
],
[
2.1830700000000007,
2.3121536943432175,
1.334923026489407
],
[
2.1830700000000007,
2.312153694343217,
4.004768376489407
],
[
2.1830700000000016,
4.624307388686434,
7.029788142709492e-7
]
] |
[
[
4.36614,
0,
2.6734896878146124e-16
],
[
1.77044785225415e-15,
4.624307388686434,
-2.669844647021186
],
[
0,
0,
5.3396907
]
] |
[
90,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.445713
| 0
| 0
| 191
| 191
|
[
"Ir",
"Th"
] |
mp-1222104
|
mp-1222104
|
Mn4Co4Si3Ge
|
# generated using pymatgen
data_Mn4Co4Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68315000
_cell_length_b 5.76509300
_cell_length_c 6.92043148
_cell_angle_alpha 89.68515621
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Co4Si3Ge
_chemical_formula_sum 'Mn4 Co4 Si3 Ge1'
_cell_volume 146.94416322
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53548300 0.68718300 1
Mn Mn1 1 0.00000000 0.02195600 0.81969200 1
Mn Mn2 1 0.50000000 0.47835000 0.30923600 1
Mn Mn3 1 0.50000000 0.97388800 0.18384600 1
Co Co4 1 0.00000000 0.65807600 0.06122300 1
Co Co5 1 0.00000000 0.15281700 0.43245100 1
Co Co6 1 0.50000000 0.34301400 0.94594400 1
Co Co7 1 0.50000000 0.83351200 0.56007300 1
Si Si8 1 0.00000000 0.26719800 0.12213700 1
Si Si9 1 0.00000000 0.76643500 0.37581200 1
Si Si10 1 0.50000000 0.73261900 0.88026100 1
Ge Ge11 1 0.50000000 0.23665000 0.62214200 1
|
# generated using pymatgen
data_Mn4Co4Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76509300
_cell_length_b 3.68315000
_cell_length_c 6.92043148
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.31484379
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Co4Si3Ge
_chemical_formula_sum 'Mn4 Co4 Si3 Ge1'
_cell_volume 146.94416315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46451700 0.00000000 0.68718300 1.0
Mn Mn1 1 0.97804400 0.00000000 0.81969200 1.0
Mn Mn2 1 0.52165000 0.50000000 0.30923600 1.0
Mn Mn3 1 0.02611200 0.50000000 0.18384600 1.0
Co Co4 1 0.34192400 0.00000000 0.06122300 1.0
Co Co5 1 0.84718300 0.00000000 0.43245100 1.0
Co Co6 1 0.65698600 0.50000000 0.94594400 1.0
Co Co7 1 0.16648800 0.50000000 0.56007300 1.0
Si Si8 1 0.73280200 0.00000000 0.12213700 1.0
Si Si9 1 0.23356500 0.00000000 0.37581200 1.0
Si Si10 1 0.26738100 0.50000000 0.88026100 1.0
Ge Ge11 1 0.76335000 0.50000000 0.62214200 1.0
|
[
[
-1.8902807187932724e-16,
3.087062686334312,
4.7725666335120644
],
[
-7.75057349380374e-18,
0.12657647085184057,
5.673317873103815
],
[
1.8415749999999997,
2.757690600837035,
2.1552003790989374
],
[
1.8415749999999995,
5.614470124109916,
1.3031458109018943
],
[
-2.323039899120236e-16,
3.79381206195554,
0.44453701414601154
],
[
-5.394513525244153e-17,
0.8809909157481199,
2.997588661300256
],
[
1.8415749999999997,
1.977477754270962,
6.55720710571194
],
[
1.8415749999999997,
4.805201647506802,
3.90235196111334
],
[
-9.432217782826434e-17,
1.5403980624280422,
0.8537054058270163
],
[
-2.7055523755344643e-16,
4.418502342745966,
2.6250613786114
],
[
1.8415749999999997,
4.223552901211723,
6.1149948484559955
],
[
1.841575,
1.3642886603701982,
4.312988006378266
]
] |
[
[
3.68315,
0,
2.255278929139787e-16
],
[
-3.5300480478246223e-16,
5.765005959730396,
0.031679376919947745
],
[
0,
0,
6.92043148
]
] |
[
25,
25,
25,
25,
27,
27,
27,
27,
14,
14,
14,
32
] |
[
1,
1,
1
] | -0.38975
| 0
| 0
| 6
| 6
|
[
"Co",
"Ge",
"Mn",
"Si"
] |
mp-8382
|
mp-8382
|
CePO4
|
# generated using pymatgen
data_CePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19048107
_cell_length_b 7.19048107
_cell_length_c 6.48746000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999141
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePO4
_chemical_formula_sum 'Ce3 P3 O12'
_cell_volume 290.48335811
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.66666700 1
Ce Ce1 1 0.50000000 0.50000000 0.33333300 1
Ce Ce2 1 0.50000000 0.00000000 0.00000000 1
P P3 1 0.00000000 0.50000000 0.16666700 1
P P4 1 0.50000000 0.50000000 0.83333300 1
P P5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.44619800 0.30902800 0.98000100 1
O O7 1 0.69097200 0.13717000 0.64666800 1
O O8 1 0.86283000 0.55380200 0.31333500 1
O O9 1 0.13717000 0.44619800 0.31333500 1
O O10 1 0.55380200 0.86283000 0.35333200 1
O O11 1 0.55380200 0.69097200 0.98000100 1
O O12 1 0.44619800 0.13717000 0.35333200 1
O O13 1 0.30902800 0.44619800 0.68666500 1
O O14 1 0.13717000 0.69097200 0.01999900 1
O O15 1 0.86283000 0.30902800 0.01999900 1
O O16 1 0.69097200 0.55380200 0.68666500 1
O O17 1 0.30902800 0.86283000 0.64666800 1
|
# generated using pymatgen
data_CePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19048107
_cell_length_b 7.19048107
_cell_length_c 6.48746000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePO4
_chemical_formula_sum 'Ce3 P3 O12'
_cell_volume 290.48333323
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.66666667 1.0
Ce Ce1 1 0.50000000 0.50000000 0.33333333 1.0
Ce Ce2 1 0.50000000 0.00000000 0.00000000 1.0
P P3 1 0.00000000 0.50000000 0.16666667 1.0
P P4 1 0.50000000 0.50000000 0.83333333 1.0
P P5 1 0.50000000 0.00000000 0.50000000 1.0
O O6 1 0.44619800 0.30902800 0.98000100 1.0
O O7 1 0.69097200 0.13717000 0.64666767 1.0
O O8 1 0.86283000 0.55380200 0.31333433 1.0
O O9 1 0.13717000 0.44619800 0.31333433 1.0
O O10 1 0.55380200 0.86283000 0.35333233 1.0
O O11 1 0.55380200 0.69097200 0.98000100 1.0
O O12 1 0.44619800 0.13717000 0.35333233 1.0
O O13 1 0.30902800 0.44619800 0.68666567 1.0
O O14 1 0.13717000 0.69097200 0.01999900 1.0
O O15 1 0.86283000 0.30902800 0.01999900 1.0
O O16 1 0.69097200 0.55380200 0.68666567 1.0
O O17 1 0.30902800 0.86283000 0.64666767 1.0
|
[
[
2.162486666666669,
6.227139811063102,
-9.335963131462677e-7
],
[
4.324973333333334,
3.113569905531551,
-1.7976207342981558
],
[
6.4874600000000004,
3.113569905531551,
1.7976198007018436
],
[
5.406214504180002,
6.227139811063102,
-9.335963127021785e-7
],
[
1.081245495820001,
3.113569905531551,
-1.797620734298156
],
[
3.243730000000001,
3.113569905531551,
1.7976198007018434
],
[
0.12974271254000197,
3.4486024816463683,
4.213110865836524
],
[
2.2922272167200015,
1.9243605615332082,
2.097347991914478
],
[
4.4547117209,
0.8541767678835265,
4.475261813652684
],
[
4.454711720900002,
5.372963043179577,
-0.8800222122489966
],
[
4.195232783280001,
2.778537329416734,
0.6178704312952227
],
[
0.1297427125400017,
2.778537329416734,
-0.617871264432837
],
[
4.195232783280001,
3.4486024816463674,
2.977369170108464
],
[
2.0327482791000024,
4.302779249529894,
-1.4978928996670318
],
[
6.357717287460002,
5.372963043179577,
0.8800206011791835
],
[
6.35771728746,
0.8541767678835265,
2.715219000224504
],
[
2.0327482791000016,
1.9243605615332082,
5.093132501070718
],
[
2.2922272167200015,
4.302779249529894,
1.4978916094892087
]
] |
[
[
6.48746,
0,
3.9724235617982436e-16
],
[
2.384103256447807e-15,
6.227139811063102,
-3.5952414685963126
],
[
0,
0,
7.190481069999999
]
] |
[
58,
58,
58,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.405152
| 0.1687
| 0
| 180
| 180
|
[
"Ce",
"O",
"P"
] |
mp-1217567
|
mp-1217567
|
TbCuGe
|
# generated using pymatgen
data_TbCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74440100
_cell_length_b 4.24214935
_cell_length_c 4.24307197
_cell_angle_alpha 119.99324305
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCuGe
_chemical_formula_sum 'Tb1 Cu1 Ge1'
_cell_volume 58.37258191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00005000 0.00009000 1
Cu Cu1 1 0.50000000 0.33331500 0.66675000 1
Ge Ge2 1 0.50000000 0.66653500 0.33316000 1
|
# generated using pymatgen
data_TbCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24259669
_cell_length_b 4.24259669
_cell_length_c 3.74440100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCuGe
_chemical_formula_sum 'Tb1 Cu1 Ge1'
_cell_volume 58.36822440
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.124856215517816e-20,
0.00018370296093550968,
0.00027584440709107615
],
[
1.8722005,
1.224686406236731,
2.1221877679380077
],
[
1.8722004999999997,
2.448889061342999,
0.00014013919109916512
]
] |
[
[
3.744401,
0,
2.292784349687074e-16
],
[
-2.249712431035632e-16,
3.6740592187101937,
-2.120641404178477
],
[
0,
0,
4.24307197
]
] |
[
65,
29,
32
] |
[
1,
1,
1
] | -0.642197
| 0
| 0.0469
| 187
| 187
|
[
"Cu",
"Ge",
"Tb"
] |
mp-22330
|
mp-22330
|
TlVO3
|
# generated using pymatgen
data_TlVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30566900
_cell_length_b 5.92083600
_cell_length_c 11.35166200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlVO3
_chemical_formula_sum 'Tl4 V4 O12'
_cell_volume 356.60106488
_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 0.07903600 0.75000000 0.90402600 1
Tl Tl1 1 0.07903600 0.25000000 0.59597400 1
Tl Tl2 1 0.92096400 0.25000000 0.09597400 1
Tl Tl3 1 0.92096400 0.75000000 0.40402600 1
V V4 1 0.54164000 0.75000000 0.66890900 1
V V5 1 0.54164000 0.25000000 0.83109100 1
V V6 1 0.45836000 0.25000000 0.33109100 1
V V7 1 0.45836000 0.75000000 0.16890900 1
O O8 1 0.57031200 0.50000000 0.25000000 1
O O9 1 0.42968800 0.00000000 0.75000000 1
O O10 1 0.42968800 0.50000000 0.75000000 1
O O11 1 0.57031200 0.00000000 0.25000000 1
O O12 1 0.42708900 0.75000000 0.53188600 1
O O13 1 0.42708900 0.25000000 0.96811400 1
O O14 1 0.57291100 0.25000000 0.46811400 1
O O15 1 0.57291100 0.75000000 0.03188600 1
O O16 1 0.14157200 0.75000000 0.16227300 1
O O17 1 0.14157200 0.25000000 0.33772700 1
O O18 1 0.85842800 0.25000000 0.83772700 1
O O19 1 0.85842800 0.75000000 0.66227300 1
|
# generated using pymatgen
data_TlVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30566900
_cell_length_b 5.92083600
_cell_length_c 11.35166200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlVO3
_chemical_formula_sum 'Tl4 V4 O12'
_cell_volume 356.60106488
_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 0.07903600 0.75000000 0.09597400 1.0
Tl Tl1 1 0.07903600 0.25000000 0.40402600 1.0
Tl Tl2 1 0.92096400 0.25000000 0.90402600 1.0
Tl Tl3 1 0.92096400 0.75000000 0.59597400 1.0
V V4 1 0.54164000 0.75000000 0.33109100 1.0
V V5 1 0.54164000 0.25000000 0.16890900 1.0
V V6 1 0.45836000 0.25000000 0.66890900 1.0
V V7 1 0.45836000 0.75000000 0.83109100 1.0
O O8 1 0.57031200 0.50000000 0.75000000 1.0
O O9 1 0.42968800 0.00000000 0.25000000 1.0
O O10 1 0.42968800 0.50000000 0.25000000 1.0
O O11 1 0.57031200 0.00000000 0.75000000 1.0
O O12 1 0.42708900 0.75000000 0.46811400 1.0
O O13 1 0.42708900 0.25000000 0.03188600 1.0
O O14 1 0.57291100 0.25000000 0.53188600 1.0
O O15 1 0.57291100 0.75000000 0.96811400 1.0
O O16 1 0.14157200 0.75000000 0.83772700 1.0
O O17 1 0.14157200 0.25000000 0.66227300 1.0
O O18 1 0.85842800 0.25000000 0.16227300 1.0
O O19 1 0.85842800 0.75000000 0.33772700 1.0
|
[
[
0.4193388550839997,
4.440627,
10.262197591211999
],
[
0.4193388550839999,
1.480209,
6.765295408788
],
[
4.886330144916,
1.480209,
1.0894644087880003
],
[
4.886330144916,
4.440627,
4.586366591212
],
[
2.8737625571599996,
4.440627,
7.593228876757999
],
[
2.87376255716,
1.480209,
9.434264123242
],
[
2.43190644284,
1.480209,
3.7584331232420003
],
[
2.4319064428399995,
4.440627,
1.9173978767580004
],
[
3.025886698728,
2.960418,
2.8379155000000003
],
[
2.279782301272,
0,
8.5137465
],
[
2.279782301272,
2.960418,
8.5137465
],
[
3.025886698728,
0,
2.8379155
],
[
2.2659928675409997,
4.440627,
6.037790094531999
],
[
2.265992867541,
1.480209,
10.989702905468
],
[
3.039676132459,
1.480209,
5.313871905468
],
[
3.0396761324589994,
4.440627,
0.3619590945320004
],
[
0.7511341716679998,
4.440627,
1.8420682477260002
],
[
0.7511341716679999,
1.480209,
3.833762752274
],
[
4.554534828332,
1.480209,
9.509593752274
],
[
4.554534828332,
4.440627,
7.5178992477260005
]
] |
[
[
5.305669,
0,
3.2487852790926694e-16
],
[
-3.625466427838209e-16,
5.920836,
3.625466427838209e-16
],
[
0,
0,
11.351662
]
] |
[
81,
81,
81,
81,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.010432
| 3.0073
| 0.006314
| 57
| 57
|
[
"O",
"Tl",
"V"
] |
mp-1184499
|
mp-1184499
|
GdErIr2
|
# generated using pymatgen
data_GdErIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85347064
_cell_length_b 4.85347064
_cell_length_c 4.85347064
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdErIr2
_chemical_formula_sum 'Gd1 Er1 Ir2'
_cell_volume 80.84296287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.74999900 0.74999900 0.74999900 1
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000100 0.50000100 0.50000100 1
|
# generated using pymatgen
data_GdErIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86384400
_cell_length_b 6.86384400
_cell_length_c 6.86384400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdErIr2
_chemical_formula_sum 'Gd4 Er4 Ir8'
_cell_volume 323.37185198
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.00000000 0.50000000 1.0
Er Er5 1 0.00000000 0.50000000 0.00000000 1.0
Er Er6 1 0.50000000 0.00000000 0.00000000 1.0
Er Er7 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir8 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir10 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir12 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir14 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.25000000 0.75000000 1.0
|
[
[
1.401065081643649,
0.9907145086404582,
2.4267353199999993
],
[
4.203228870761919,
2.972131637394826,
7.28020596
],
[
0,
0,
0
],
[
2.8021637891182682,
1.981417128754367,
4.85347064
]
] |
[
[
4.203228870761919,
0,
2.4267353199999997
],
[
1.4010762902539724,
3.9628421831931013,
2.42673532
],
[
0,
0,
4.85347064
]
] |
[
64,
68,
77,
77
] |
[
1,
1,
1
] | -0.819237
| 0
| 0
| 225
| 225
|
[
"Er",
"Gd",
"Ir"
] |
mp-19279
|
mp-19279
|
Li2MnO2
|
# generated using pymatgen
data_Li2MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22602800
_cell_length_b 3.22602783
_cell_length_c 5.33402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000179
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnO2
_chemical_formula_sum 'Li2 Mn1 O2'
_cell_volume 48.07529896
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666600 0.33333500 0.36828500 1
Li Li1 1 0.33333300 0.66666600 0.63171700 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666600 0.24620200 1
O O4 1 0.66666600 0.33333500 0.75379800 1
|
# generated using pymatgen
data_Li2MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22602791
_cell_length_b 3.22602791
_cell_length_c 5.33402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MnO2
_chemical_formula_sum 'Li2 Mn1 O2'
_cell_volume 48.07529989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.36828500 1.0
Li Li1 1 0.33333333 0.66666667 0.63171500 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.33333333 0.66666667 0.24620200 1.0
O O4 1 0.66666667 0.33333333 0.75379800 1.0
|
[
[
1.13333335960901e-7,
1.8625481019360948,
3.3695842345900004
],
[
1.6130139705252213,
0.9312740509680474,
1.9644310973580008
],
[
0,
0,
0
],
[
1.6130139705252213,
0.9312740509680474,
4.020778130748
],
[
1.13333335960901e-7,
1.8625481019360948,
1.3132478692520004
]
] |
[
[
3.226027827717106,
0,
9.13859307141304e-16
],
[
-1.613013743858549,
2.7938221529041423,
1.975372327984891e-16
],
[
0,
0,
5.334026
]
] |
[
3,
3,
25,
8,
8
] |
[
1,
1,
1
] | -2.022098
| 0
| 0.009616
| 164
| 164
|
[
"Li",
"Mn",
"O"
] |
mp-1111212
|
mp-1111212
|
K2RbInCl6
|
# generated using pymatgen
data_K2RbInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93983759
_cell_length_b 7.93983759
_cell_length_c 7.93983759
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbInCl6
_chemical_formula_sum 'K2 Rb1 In1 Cl6'
_cell_volume 353.93202331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77397300 0.22602700 0.22602700 1
Cl Cl5 1 0.22602700 0.22602700 0.77397300 1
Cl Cl6 1 0.22602700 0.77397300 0.77397300 1
Cl Cl7 1 0.22602700 0.77397300 0.22602700 1
Cl Cl8 1 0.77397300 0.22602700 0.77397300 1
Cl Cl9 1 0.77397300 0.77397300 0.22602700 1
|
# generated using pymatgen
data_K2RbInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22862600
_cell_length_b 11.22862600
_cell_length_c 11.22862600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbInCl6
_chemical_formula_sum 'K8 Rb4 In4 Cl24'
_cell_volume 1415.72809429
_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
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
In In12 1 0.00000000 0.00000000 0.00000000 1.0
In In13 1 0.00000000 0.50000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.50000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22602700 0.00000000 1.0
Cl Cl17 1 0.72602700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77397300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72602700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27397300 1.0
Cl Cl21 1 0.77397300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72602700 0.50000000 1.0
Cl Cl23 1 0.72602700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27397300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22602700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77397300 1.0
Cl Cl27 1 0.77397300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22602700 0.50000000 1.0
Cl Cl29 1 0.22602700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77397300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22602700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77397300 1.0
Cl Cl33 1 0.27397300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72602700 0.00000000 1.0
Cl Cl35 1 0.22602700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27397300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72602700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27397300 1.0
Cl Cl39 1 0.27397300 0.50000000 0.00000000 1.0
|
[
[
2.292033684954205,
1.6207125613391093,
3.969918795000001
],
[
6.876101054862613,
4.862137684017326,
11.909756385
],
[
4.584067369908409,
3.2414251226782174,
7.93983759
],
[
0,
0,
0
],
[
3.328156680372494,
5.017551052949256,
5.764536465954932
],
[
2.0722459908365756,
1.4652991924071788,
7.93983759
],
[
5.839978059444326,
1.46529919240718,
10.11513871404507
],
[
3.3281566803724925,
5.017551052949256,
10.11513871404507
],
[
5.839978059444326,
1.46529919240718,
5.764536465954932
],
[
7.0958887489802445,
5.017551052949256,
7.9398375900000016
]
] |
[
[
6.876101054862613,
0,
3.9699187950000008
],
[
2.2920336849542045,
6.482850245356435,
3.9699187950000003
],
[
0,
0,
7.939837589999999
]
] |
[
19,
19,
37,
49,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.934381
| 3.7408
| 0.074851
| 225
| 225
|
[
"Cl",
"In",
"K",
"Rb"
] |
mp-569544
|
mp-569544
|
ZrTe
|
# generated using pymatgen
data_ZrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75030440
_cell_length_b 3.75030440
_cell_length_c 7.93642300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000709
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe
_chemical_formula_sum 'Zr2 Te2'
_cell_volume 96.66927178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1
Te Te2 1 0.33333300 0.66666700 0.25000000 1
Te Te3 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_ZrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75030440
_cell_length_b 3.75030440
_cell_length_c 7.93642300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe
_chemical_formula_sum 'Zr2 Te2'
_cell_volume 96.66927858
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.00000000 0.50000000 1.0
Te Te2 1 0.33333333 0.66666667 0.25000000 1.0
Te Te3 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.9682115
],
[
1.875151999048725,
1.0826196661146072,
5.95231725
],
[
2.312852132739999e-16,
2.1652393322292145,
1.9841057500000003
]
] |
[
[
3.75030399809745,
0,
1.062374658961292e-15
],
[
-1.8751519990487253,
3.2478589983438213,
2.2963991396441174e-16
],
[
0,
0,
7.936423
]
] |
[
40,
40,
52,
52
] |
[
1,
1,
1
] | -1.05355
| 0
| 0.055074
| 194
| 194
|
[
"Zr",
"Te"
] |
mp-1184393
|
mp-1184393
|
Gd2IrRu
|
# generated using pymatgen
data_Gd2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87175783
_cell_length_b 4.87175783
_cell_length_c 4.87175783
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2IrRu
_chemical_formula_sum 'Gd2 Ir1 Ru1'
_cell_volume 81.76022510
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.25000000 0.25000000 0.25000000 1
Gd Gd1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Gd2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88970600
_cell_length_b 6.88970600
_cell_length_c 6.88970600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2IrRu
_chemical_formula_sum 'Gd8 Ir4 Ru4'
_cell_volume 327.04089979
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.75000000 0.25000000 0.75000000 1.0
Gd Gd1 1 0.75000000 0.25000000 0.25000000 1.0
Gd Gd2 1 0.75000000 0.75000000 0.25000000 1.0
Gd Gd3 1 0.75000000 0.75000000 0.75000000 1.0
Gd Gd4 1 0.25000000 0.25000000 0.25000000 1.0
Gd Gd5 1 0.25000000 0.25000000 0.75000000 1.0
Gd Gd6 1 0.25000000 0.75000000 0.75000000 1.0
Gd Gd7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.219066041865751,
2.9833302084771587,
7.307636745000001
],
[
1.4063553472885832,
0.9944434028257186,
2.435878915
],
[
2.8127106945771674,
1.988886805651439,
4.87175783
],
[
0,
0,
0
]
] |
[
[
4.219066041865751,
0,
2.4358789150000004
],
[
1.4063553472885837,
3.977773611302878,
2.4358789150000004
],
[
0,
0,
4.87175783
]
] |
[
64,
64,
77,
44
] |
[
1,
1,
1
] | -0.524402
| 0
| 0
| 225
| 225
|
[
"Gd",
"Ir",
"Ru"
] |
mp-546621
|
mp-546621
|
ErBi2BrO4
|
# generated using pymatgen
data_ErBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89870600
_cell_length_b 3.89870600
_cell_length_c 9.28695900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBi2BrO4
_chemical_formula_sum 'Er1 Bi2 Br1 O4'
_cell_volume 141.16092681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.73148700 1
Bi Bi2 1 0.50000000 0.50000000 0.26851300 1
Br Br3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.85297400 1
O O5 1 0.50000000 0.00000000 0.14702600 1
O O6 1 0.00000000 0.50000000 0.14702600 1
O O7 1 0.00000000 0.50000000 0.85297400 1
|
# generated using pymatgen
data_ErBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89870600
_cell_length_b 3.89870600
_cell_length_c 9.28695900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErBi2BrO4
_chemical_formula_sum 'Er1 Bi2 Br1 O4'
_cell_volume 141.16092681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Bi Bi1 1 0.50000000 0.50000000 0.73148700 1.0
Bi Bi2 1 0.50000000 0.50000000 0.26851300 1.0
Br Br3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.85297400 1.0
O O5 1 0.50000000 0.00000000 0.14702600 1.0
O O6 1 0.00000000 0.50000000 0.14702600 1.0
O O7 1 0.00000000 0.50000000 0.85297400 1.0
|
[
[
0,
0,
0
],
[
1.9493529999999997,
1.949353,
6.7932897780329995
],
[
1.9493529999999997,
1.949353,
2.493669221967
],
[
0,
0,
4.6434795
],
[
1.949353,
0,
7.921534566066
],
[
1.949353,
0,
1.365424433934
],
[
-1.1936344559291451e-16,
1.949353,
1.365424433934
],
[
-1.1936344559291451e-16,
1.949353,
7.921534566066
]
] |
[
[
3.898706,
0,
2.3872689118582903e-16
],
[
-2.3872689118582903e-16,
3.898706,
2.3872689118582903e-16
],
[
0,
0,
9.286959
]
] |
[
68,
83,
83,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.42372
| 1.4237
| 0
| 123
| 123
|
[
"Er",
"Bi",
"Br",
"O"
] |
mp-37014
|
mp-37014
|
GdPaO4
|
# generated using pymatgen
data_GdPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63930764
_cell_length_b 6.63930764
_cell_length_c 6.63930764
_cell_angle_alpha 131.59786421
_cell_angle_beta 131.59786421
_cell_angle_gamma 70.86490300
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPaO4
_chemical_formula_sum 'Gd2 Pa2 O8'
_cell_volume 160.29494444
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1
Gd Gd1 1 0.25000000 0.75000000 0.50000000 1
Pa Pa2 1 0.00000000 0.00000000 0.00000000 1
Pa Pa3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.87500000 0.36074700 0.98574700 1
O O5 1 0.63925300 0.12500000 0.01425300 1
O O6 1 0.37500000 0.36074700 0.48574700 1
O O7 1 0.11074700 0.62500000 0.98574700 1
O O8 1 0.37500000 0.88925300 0.01425300 1
O O9 1 0.87500000 0.88925300 0.51425300 1
O O10 1 0.11074700 0.12500000 0.48574700 1
O O11 1 0.63925300 0.62500000 0.51425300 1
|
# generated using pymatgen
data_GdPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44343600
_cell_length_b 5.44343600
_cell_length_c 10.81941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPaO4
_chemical_formula_sum 'Gd4 Pa4 O16'
_cell_volume 320.58988902
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.50000000 0.75000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.00000000 0.25000000 1.0
Pa Pa4 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa5 1 0.50000000 0.00000000 0.75000000 1.0
Pa Pa6 1 0.50000000 0.50000000 0.50000000 1.0
Pa Pa7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.75000000 0.23574700 0.87500000 1.0
O O9 1 0.26425300 0.75000000 0.62500000 1.0
O O10 1 0.25000000 0.23574700 0.87500000 1.0
O O11 1 0.73574700 0.25000000 0.62500000 1.0
O O12 1 0.25000000 0.76425300 0.87500000 1.0
O O13 1 0.75000000 0.76425300 0.87500000 1.0
O O14 1 0.73574700 0.75000000 0.62500000 1.0
O O15 1 0.26425300 0.25000000 0.62500000 1.0
O O16 1 0.25000000 0.73574700 0.37500000 1.0
O O17 1 0.76425300 0.25000000 0.12500000 1.0
O O18 1 0.75000000 0.73574700 0.37500000 1.0
O O19 1 0.23574700 0.75000000 0.12500000 1.0
O O20 1 0.75000000 0.26425300 0.37500000 1.0
O O21 1 0.25000000 0.26425300 0.37500000 1.0
O O22 1 0.23574700 0.25000000 0.12500000 1.0
O O23 1 0.76425300 0.75000000 0.12500000 1.0
|
[
[
1.9810539838580496,
2.4313390194012388,
-2.2314823397553836
],
[
0.4890680319401367,
3.647008529101859,
1.0881714801210487
],
[
0,
0,
0
],
[
3.4730399357759634,
1.2156695097006194,
1.0881714803681826
],
[
3.4525498826381447,
4.32415103403922,
-2.277072502363978
],
[
2.5470839937998635,
3.0391737742515486,
2.158322487520758
],
[
0.9700369387912062,
4.32415103403922,
-1.1613313326098529
],
[
0.4244969819872117,
0.6078347548503092,
4.453415462846165
],
[
1.500085077006981,
1.7541965144638774,
0.01802047297551801
],
[
3.9825980208539185,
1.7541965144638771,
-1.0977206967786084
],
[
-0.07696197800167642,
3.039173774251549,
3.3376742928449055
],
[
3.048542953788751,
0.6078347548503094,
3.274063657522018
]
] |
[
[
4.965025887693876,
0,
-2.23148233950825
],
[
-1.0029179199777762,
4.862678038802478,
-2.231482340002518
],
[
0,
0,
6.639307639999999
]
] |
[
64,
64,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.146648
| 0
| 0
| 141
| 141
|
[
"Gd",
"O",
"Pa"
] |
mp-4025
|
mp-4025
|
TmNiSb
|
# generated using pymatgen
data_TmNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44901122
_cell_length_b 4.44901122
_cell_length_c 4.44901122
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiSb
_chemical_formula_sum 'Tm1 Ni1 Sb1'
_cell_volume 62.26951797
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TmNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29185201
_cell_length_b 6.29185201
_cell_length_c 6.29185201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiSb
_chemical_formula_sum 'Tm4 Ni4 Sb4'
_cell_volume 249.07807264
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.75000000 0.25000000 0.25000000 1.0
Ni Ni5 1 0.75000000 0.75000000 0.75000000 1.0
Ni Ni6 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.5686378254946662,
1.8163012248195451,
4.449011220000001
],
[
3.8529567382419985,
2.7244518372293185,
6.673516830000001
],
[
0,
0,
0
]
] |
[
[
3.852956738241998,
0,
2.2245056100000005
],
[
1.284318912747333,
3.632602449639091,
2.2245056100000005
],
[
0,
0,
4.44901122
]
] |
[
69,
28,
51
] |
[
1,
1,
1
] | -0.964494
| 0.3138
| 0
| 216
| 216
|
[
"Tm",
"Ni",
"Sb"
] |
mp-1222012
|
mp-1222012
|
MgBe4Cu
|
# generated using pymatgen
data_MgBe4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41763830
_cell_length_b 4.41763830
_cell_length_c 4.41763830
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBe4Cu
_chemical_formula_sum 'Mg1 Be4 Cu1'
_cell_volume 60.96147498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.62355200 0.62355200 0.12934400 1
Be Be2 1 0.62355200 0.12934400 0.62355200 1
Be Be3 1 0.12934400 0.62355200 0.62355200 1
Be Be4 1 0.62355200 0.62355200 0.62355200 1
Cu Cu5 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MgBe4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24748400
_cell_length_b 6.24748400
_cell_length_c 6.24748400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBe4Cu
_chemical_formula_sum 'Mg4 Be16 Cu4'
_cell_volume 243.84589964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
Be Be4 1 0.62355200 0.12355200 0.87644800 1.0
Be Be5 1 0.87644800 0.87644800 0.37644800 1.0
Be Be6 1 0.87644800 0.12355200 0.62355200 1.0
Be Be7 1 0.62355200 0.87644800 0.12355200 1.0
Be Be8 1 0.62355200 0.62355200 0.37644800 1.0
Be Be9 1 0.87644800 0.37644800 0.87644800 1.0
Be Be10 1 0.87644800 0.62355200 0.12355200 1.0
Be Be11 1 0.62355200 0.37644800 0.62355200 1.0
Be Be12 1 0.12355200 0.12355200 0.37644800 1.0
Be Be13 1 0.37644800 0.87644800 0.87644800 1.0
Be Be14 1 0.37644800 0.12355200 0.12355200 1.0
Be Be15 1 0.12355200 0.87644800 0.62355200 1.0
Be Be16 1 0.12355200 0.62355200 0.87644800 1.0
Be Be17 1 0.37644800 0.37644800 0.37644800 1.0
Be Be18 1 0.37644800 0.62355200 0.62355200 1.0
Be Be19 1 0.12355200 0.37644800 0.12355200 1.0
Cu Cu20 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu21 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu23 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.550524661687402,
3.140444497109501,
4.4176383
],
[
1.9202798156857974,
1.3578428794470805,
3.3260222055167996
],
[
1.9202798156857974,
1.357842879447081,
5.5092543944832
],
[
3.811014353690609,
1.3578428794470805,
4.4176383
],
[
3.8257869925311025,
2.705239925794029,
6.626457449999999
]
] |
[
[
3.8257869925311017,
0,
2.2088191499999996
],
[
1.2752623308437014,
3.606986567725372,
2.2088191499999996
],
[
0,
0,
4.4176383
]
] |
[
12,
4,
4,
4,
4,
29
] |
[
1,
1,
1
] | -0.023687
| 0
| 0.049701
| 216
| 216
|
[
"Be",
"Cu",
"Mg"
] |
mp-7030
|
mp-7030
|
LaSiNi
|
# generated using pymatgen
data_LaSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60797294
_cell_length_b 7.60797294
_cell_length_c 7.60797294
_cell_angle_alpha 148.09736403
_cell_angle_beta 148.09736403
_cell_angle_gamma 45.74165738
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiNi
_chemical_formula_sum 'La2 Si2 Ni2'
_cell_volume 122.57602546
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75178200 0.75178200 0.00000000 1
La La1 1 0.50178200 0.00178200 0.50000000 1
Si Si2 1 0.33145100 0.33145100 0.00000000 1
Si Si3 1 0.08145100 0.58145100 0.50000000 1
Ni Ni4 1 0.91276700 0.41276700 0.50000000 1
Ni Ni5 1 0.16276700 0.16276700 0.00000000 1
|
# generated using pymatgen
data_LaSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18165400
_cell_length_b 4.18165400
_cell_length_c 14.01971999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiNi
_chemical_formula_sum 'La4 Si4 Ni4'
_cell_volume 245.15205058
_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 0.00000000 0.25178200 1.0
La La1 1 0.50000000 0.50000000 0.00178200 1.0
La La2 1 0.00000000 0.50000000 0.75178200 1.0
La La3 1 0.00000000 0.00000000 0.50178200 1.0
Si Si4 1 0.00000000 0.50000000 0.33145100 1.0
Si Si5 1 0.00000000 0.00000000 0.08145100 1.0
Si Si6 1 0.50000000 0.00000000 0.83145100 1.0
Si Si7 1 0.50000000 0.50000000 0.58145100 1.0
Ni Ni8 1 0.50000000 0.50000000 0.41276700 1.0
Ni Ni9 1 0.00000000 0.50000000 0.16276700 1.0
Ni Ni10 1 0.00000000 0.00000000 0.91276700 1.0
Ni Ni11 1 0.50000000 0.00000000 0.66276700 1.0
|
[
[
2.7757062982063077,
3.0125421073380134,
2.103199098729916
],
[
2.0169002952697808,
0.007140833426812992,
-0.5515830893838322
],
[
1.2237731526516715,
1.328191010185522,
4.281530661028157
],
[
0.13649458705216846,
2.3299914348225887,
0.4775441909870699
],
[
3.534326428069342,
1.6540406235046725,
4.7573309845596965
],
[
0.6009632939338082,
0.6522401988676059,
2.1025487963637755
]
] |
[
[
4.0206416997350365,
0,
-1.1492042817629915
],
[
-0.32847256266297586,
4.007201698548268,
-1.149204281927338
],
[
0,
0,
7.60797294
]
] |
[
57,
57,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.701503
| 0
| 0
| 109
| 109
|
[
"La",
"Ni",
"Si"
] |
mp-1188289
|
mp-1188289
|
Cs3Re2Cl10O
|
# generated using pymatgen
data_Cs3Re2Cl10O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.38746756
_cell_length_b 10.38746756
_cell_length_c 10.38746756
_cell_angle_alpha 137.02309131
_cell_angle_beta 137.02309131
_cell_angle_gamma 62.40252362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Re2Cl10O
_chemical_formula_sum 'Cs3 Re2 Cl10 O1'
_cell_volume 514.56558605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.50000000 1
Cs Cs1 1 0.25000000 0.75000000 0.50000000 1
Cs Cs2 1 0.50000000 0.50000000 0.00000000 1
Re Re3 1 0.89676200 0.89676200 0.00000000 1
Re Re4 1 0.10323800 0.10323800 0.00000000 1
Cl Cl5 1 0.76210600 0.76210600 0.00000000 1
Cl Cl6 1 0.23789400 0.23789400 0.00000000 1
Cl Cl7 1 0.11028600 0.11028600 0.44077800 1
Cl Cl8 1 0.66950800 0.66950800 0.55922200 1
Cl Cl9 1 0.11028600 0.66950800 0.00000000 1
Cl Cl10 1 0.66950800 0.11028600 0.00000000 1
Cl Cl11 1 0.88971400 0.88971400 0.55922200 1
Cl Cl12 1 0.33049200 0.33049200 0.44077800 1
Cl Cl13 1 0.88971400 0.33049200 0.00000000 1
Cl Cl14 1 0.33049200 0.88971400 0.00000000 1
O O15 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Cs3Re2Cl10O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61014400
_cell_length_b 7.61014400
_cell_length_c 17.76990000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3Re2Cl10O
_chemical_formula_sum 'Cs6 Re4 Cl20 O2'
_cell_volume 1029.13117125
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.00000000 0.75000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.00000000 0.50000000 0.25000000 1.0
Cs Cs4 1 0.50000000 0.00000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Re Re6 1 0.50000000 0.50000000 0.60323800 1.0
Re Re7 1 0.00000000 0.00000000 0.89676200 1.0
Re Re8 1 0.00000000 0.00000000 0.10323800 1.0
Re Re9 1 0.50000000 0.50000000 0.39676200 1.0
Cl Cl10 1 0.50000000 0.50000000 0.73789400 1.0
Cl Cl11 1 0.00000000 0.00000000 0.76210600 1.0
Cl Cl12 1 0.72038900 0.72038900 0.61010300 1.0
Cl Cl13 1 0.27961100 0.27961100 0.61010300 1.0
Cl Cl14 1 0.72038900 0.27961100 0.61010300 1.0
Cl Cl15 1 0.27961100 0.72038900 0.61010300 1.0
Cl Cl16 1 0.77961100 0.77961100 0.88989700 1.0
Cl Cl17 1 0.22038900 0.22038900 0.88989700 1.0
Cl Cl18 1 0.77961100 0.22038900 0.88989700 1.0
Cl Cl19 1 0.22038900 0.77961100 0.88989700 1.0
Cl Cl20 1 0.00000000 0.00000000 0.23789400 1.0
Cl Cl21 1 0.50000000 0.50000000 0.26210600 1.0
Cl Cl22 1 0.22038900 0.22038900 0.11010300 1.0
Cl Cl23 1 0.77961100 0.77961100 0.11010300 1.0
Cl Cl24 1 0.22038900 0.77961100 0.11010300 1.0
Cl Cl25 1 0.77961100 0.22038900 0.11010300 1.0
Cl Cl26 1 0.27961100 0.27961100 0.38989700 1.0
Cl Cl27 1 0.72038900 0.72038900 0.38989700 1.0
Cl Cl28 1 0.27961100 0.72038900 0.38989700 1.0
Cl Cl29 1 0.72038900 0.27961100 0.38989700 1.0
O O30 1 0.00000000 0.00000000 0.00000000 1.0
O O31 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
5.03651630517753,
1.7489034158260426,
2.4060335366638292
],
[
0.9472017913151707,
5.246710247478128,
2.4060335374271036
],
[
2.9918590482463503,
3.4978068316520856,
-2.787700242954533
],
[
5.365971007646985,
6.273400499931975,
3.2428975175366532
],
[
0.6177470888457135,
0.722213163372196,
1.5691695565542796
],
[
4.560227463645665,
5.331399146486088,
1.196188981848504
],
[
1.4234906328470345,
1.6642145168180826,
3.6158780922424283
],
[
0.04619909359707799,
4.68361931249145,
5.926252955654991
],
[
4.61986837573935,
0.7715182484711628,
5.926252954801312
],
[
0.659920333989794,
0.7715182484711636,
7.485196260493672
],
[
4.006147135346635,
4.683619312491449,
4.367309649962633
],
[
5.937519002895621,
2.311994350812721,
-1.1141858815640588
],
[
1.3638497207533498,
6.224095414833008,
-1.1141858807103797
],
[
5.323797762502905,
6.224095414833007,
-2.6731291864027398
],
[
1.9775709611460652,
2.3119943508127223,
0.4447574241283022
],
[
0,
0,
0
]
] |
[
[
7.0811735621087095,
0,
-2.7877002437178073
],
[
-1.0974554656160092,
6.995613663304172,
-2.787700242191259
],
[
0,
0,
10.38746756
]
] |
[
55,
55,
55,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
8
] |
[
1,
1,
1
] | -1.719234
| 0
| 0.010858
| 139
| 139
|
[
"Cl",
"Cs",
"O",
"Re"
] |
mp-984335
|
mp-984335
|
PmErIn2
|
# generated using pymatgen
data_PmErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39263673
_cell_length_b 5.39263673
_cell_length_c 5.39263673
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmErIn2
_chemical_formula_sum 'Pm1 Er1 In2'
_cell_volume 110.88900800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62634000
_cell_length_b 7.62634000
_cell_length_c 7.62634000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmErIn2
_chemical_formula_sum 'Pm4 Er4 In8'
_cell_volume 443.55603210
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1134402677073645,
2.201534726115137,
5.392636730000001
],
[
4.670160401561046,
3.302302089172705,
8.088955095000001
],
[
1.5567201338536822,
1.1007673630575698,
2.6963183650000015
]
] |
[
[
4.670160401561045,
0,
2.6963183650000007
],
[
1.5567201338536818,
4.403069452230273,
2.6963183650000007
],
[
0,
0,
5.3926367299999995
]
] |
[
61,
68,
49,
49
] |
[
1,
1,
1
] | -0.45951
| 0
| 0
| 225
| 225
|
[
"Er",
"In",
"Pm"
] |
mp-1018715
|
mp-1018715
|
Hf5Pb
|
# generated using pymatgen
data_Hf5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19814100
_cell_length_b 3.19814100
_cell_length_c 13.63347800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Pb
_chemical_formula_sum 'Hf5 Pb1'
_cell_volume 139.44465617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.33585300 1
Hf Hf1 1 0.50000000 0.50000000 0.66414700 1
Hf Hf2 1 0.00000000 0.00000000 0.17885200 1
Hf Hf3 1 0.00000000 0.00000000 0.82114800 1
Hf Hf4 1 0.00000000 0.00000000 0.50000000 1
Pb Pb5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Hf5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19814100
_cell_length_b 3.19814100
_cell_length_c 13.63347800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Pb
_chemical_formula_sum 'Hf5 Pb1'
_cell_volume 139.44465617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.33585300 1.0
Hf Hf1 1 0.50000000 0.50000000 0.66414700 1.0
Hf Hf2 1 0.00000000 0.00000000 0.17885200 1.0
Hf Hf3 1 0.00000000 0.00000000 0.82114800 1.0
Hf Hf4 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5990705,
1.5990705,
4.578844486734001
],
[
1.5990705,
1.5990705,
9.054633513266001
],
[
0,
0,
2.4383748072560003
],
[
0,
0,
11.195103192744
],
[
0,
0,
6.816739
],
[
1.5990705,
1.5990705,
1.9582965694359578e-16
]
] |
[
[
3.198141,
0,
1.9582965694359578e-16
],
[
-1.9582965694359578e-16,
3.198141,
1.9582965694359578e-16
],
[
0,
0,
13.633478
]
] |
[
72,
72,
72,
72,
72,
82
] |
[
1,
1,
1
] | 0.036759
| 0
| 0.048561
| 123
| 123
|
[
"Hf",
"Pb"
] |
mp-570692
|
mp-570692
|
In5B4Ir9
|
# generated using pymatgen
data_In5B4Ir9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64561971
_cell_length_b 5.64561971
_cell_length_c 10.41326300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999655
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5B4Ir9
_chemical_formula_sum 'In5 B4 Ir9'
_cell_volume 287.43571145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.66666700 0.33333300 0.50000000 1
In In2 1 0.00000000 0.00000000 0.65659000 1
In In3 1 0.00000000 0.00000000 0.34341000 1
In In4 1 0.33333300 0.66666700 0.50000000 1
B B5 1 0.66666700 0.33333300 0.14624600 1
B B6 1 0.33333300 0.66666700 0.85375400 1
B B7 1 0.66666700 0.33333300 0.85375400 1
B B8 1 0.33333300 0.66666700 0.14624600 1
Ir Ir9 1 0.00000000 0.48117200 0.27480300 1
Ir Ir10 1 0.48117200 0.00000000 0.72519700 1
Ir Ir11 1 0.48117200 0.00000000 0.27480300 1
Ir Ir12 1 0.00000000 0.48146700 0.00000000 1
Ir Ir13 1 0.51882800 0.51882800 0.72519700 1
Ir Ir14 1 0.00000000 0.48117200 0.72519700 1
Ir Ir15 1 0.51853300 0.51853300 0.00000000 1
Ir Ir16 1 0.48146700 0.00000000 0.00000000 1
Ir Ir17 1 0.51882800 0.51882800 0.27480300 1
|
# generated using pymatgen
data_In5B4Ir9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64561971
_cell_length_b 5.64561971
_cell_length_c 10.41326300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In5B4Ir9
_chemical_formula_sum 'In5 B4 Ir9'
_cell_volume 287.43570192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.66666667 0.33333333 0.50000000 1.0
In In2 1 0.00000000 0.00000000 0.65659000 1.0
In In3 1 0.00000000 0.00000000 0.34341000 1.0
In In4 1 0.33333333 0.66666667 0.50000000 1.0
B B5 1 0.66666667 0.33333333 0.14624600 1.0
B B6 1 0.33333333 0.66666667 0.85375400 1.0
B B7 1 0.66666667 0.33333333 0.85375400 1.0
B B8 1 0.33333333 0.66666667 0.14624600 1.0
Ir Ir9 1 0.00000000 0.48117200 0.27480300 1.0
Ir Ir10 1 0.48117200 0.00000000 0.72519700 1.0
Ir Ir11 1 0.48117200 0.00000000 0.27480300 1.0
Ir Ir12 1 0.00000000 0.48146700 0.00000000 1.0
Ir Ir13 1 0.51882800 0.51882800 0.72519700 1.0
Ir Ir14 1 0.00000000 0.48117200 0.72519700 1.0
Ir Ir15 1 0.51853300 0.51853300 0.00000000 1.0
Ir Ir16 1 0.48146700 0.00000000 0.00000000 1.0
Ir Ir17 1 0.51882800 0.51882800 0.27480300 1.0
|
[
[
0,
0,
0
],
[
-8.577283327223033e-16,
3.2595000026533296,
5.206631500000001
],
[
0,
0,
3.57601864683
],
[
0,
0,
6.837244353170001
],
[
2.8228100022003058,
1.6297500013266648,
5.206631500000001
],
[
-8.577283327223033e-16,
3.2595000026533296,
8.890364939302001
],
[
2.8228100022003058,
1.6297500013266648,
1.5228980606980012
],
[
-8.577283327223033e-16,
3.2595000026533296,
1.5228980606980007
],
[
2.8228100022003058,
1.6297500013266648,
8.890364939302001
],
[
4.287362870021885,
2.352570202915062,
7.551667087811002
],
[
1.46455286782158,
2.5366798010649325,
2.8615959121890016
],
[
1.46455286782158,
2.5366798010649325,
7.551667087811001
],
[
4.2865301410712355,
2.3540125316662364,
1.7657144832222266e-15
],
[
-0.10629573344285648,
4.889250003979995,
2.8615959121890016
],
[
4.287362870021885,
2.352570202915062,
2.861595912189002
],
[
2.7181797266587497,
8.741199071553848e-17,
7.69997648609165e-16
],
[
1.4637201388709316,
2.5352374723137583,
10.413263000000002
],
[
-0.10629573344285648,
4.889250003979995,
7.551667087811001
]
] |
[
[
5.645620004400612,
0,
1.5992739868135614e-15
],
[
-2.822810002200308,
4.889250003979995,
3.4569450535273544e-16
],
[
0,
0,
10.413263
]
] |
[
49,
49,
49,
49,
49,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.215182
| 0
| 0
| 189
| 189
|
[
"B",
"In",
"Ir"
] |
mp-898
|
mp-898
|
HoAl3
|
# generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.49603728
_cell_length_b 12.49603728
_cell_length_c 12.49603769
_cell_angle_alpha 28.16172366
_cell_angle_beta 28.16172366
_cell_angle_gamma 28.16172483
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAl3
_chemical_formula_sum 'Ho5 Al15'
_cell_volume 383.97974536
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.59994000 0.59994000 0.59994000 1
Ho Ho1 1 0.40006000 0.40006000 0.40006000 1
Ho Ho2 1 0.86901400 0.86901400 0.86901400 1
Ho Ho3 1 0.13098600 0.13098600 0.13098600 1
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.56648500 0.11741400 0.11741400 1
Al Al6 1 0.11741400 0.56648500 0.11741400 1
Al Al7 1 0.11741400 0.11741400 0.56648500 1
Al Al8 1 0.43351500 0.88258600 0.88258600 1
Al Al9 1 0.88258600 0.43351500 0.88258600 1
Al Al10 1 0.50000000 0.50000000 0.00000000 1
Al Al11 1 0.50000000 0.00000000 0.50000000 1
Al Al12 1 0.00000000 0.50000000 0.50000000 1
Al Al13 1 0.63522800 0.63522800 0.13092000 1
Al Al14 1 0.63522800 0.13092000 0.63522800 1
Al Al15 1 0.13092000 0.63522800 0.63522800 1
Al Al16 1 0.36477200 0.36477200 0.86908000 1
Al Al17 1 0.36477200 0.86908000 0.36477200 1
Al Al18 1 0.86908000 0.36477200 0.36477200 1
Al Al19 1 0.88258600 0.88258600 0.43351500 1
|
# generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08034792
_cell_length_b 6.08034792
_cell_length_c 35.97841948
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAl3
_chemical_formula_sum 'Ho15 Al45'
_cell_volume 1151.93924516
_cell_formula_units_Z 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333333 0.66666667 0.26660667 1.0
Ho Ho1 1 0.33333333 0.66666667 0.06672667 1.0
Ho Ho2 1 0.66666667 0.33333333 0.20234733 1.0
Ho Ho3 1 0.00000000 0.00000000 0.13098600 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.59994000 1.0
Ho Ho6 1 0.00000000 0.00000000 0.40006000 1.0
Ho Ho7 1 0.33333333 0.66666667 0.53568067 1.0
Ho Ho8 1 0.66666667 0.33333333 0.46431933 1.0
Ho Ho9 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho10 1 0.66666667 0.33333333 0.93327333 1.0
Ho Ho11 1 0.66666667 0.33333333 0.73339333 1.0
Ho Ho12 1 0.00000000 0.00000000 0.86901400 1.0
Ho Ho13 1 0.33333333 0.66666667 0.79765267 1.0
Ho Ho14 1 0.33333333 0.66666667 0.66666667 1.0
Al Al15 1 0.29938067 0.14969033 0.26710433 1.0
Al Al16 1 0.85030967 0.14969033 0.26710433 1.0
Al Al17 1 0.85030967 0.70061933 0.26710433 1.0
Al Al18 1 0.36728600 0.18364300 0.06622900 1.0
Al Al19 1 0.81635700 0.18364300 0.06622900 1.0
Al Al20 1 0.50000000 0.00000000 0.00000000 1.0
Al Al21 1 0.50000000 0.50000000 0.00000000 1.0
Al Al22 1 0.00000000 0.50000000 0.00000000 1.0
Al Al23 1 0.50143600 0.00287200 0.13379200 1.0
Al Al24 1 0.50143600 0.49856400 0.13379200 1.0
Al Al25 1 0.99712800 0.49856400 0.13379200 1.0
Al Al26 1 0.16523067 0.33046133 0.19954133 1.0
Al Al27 1 0.16523067 0.83476933 0.19954133 1.0
Al Al28 1 0.66953867 0.83476933 0.19954133 1.0
Al Al29 1 0.81635700 0.63271400 0.06622900 1.0
Al Al30 1 0.96604733 0.48302367 0.60043767 1.0
Al Al31 1 0.51697633 0.48302367 0.60043767 1.0
Al Al32 1 0.51697633 0.03395267 0.60043767 1.0
Al Al33 1 0.03395267 0.51697633 0.39956233 1.0
Al Al34 1 0.48302367 0.51697633 0.39956233 1.0
Al Al35 1 0.16666667 0.33333333 0.33333333 1.0
Al Al36 1 0.16666667 0.83333333 0.33333333 1.0
Al Al37 1 0.66666667 0.83333333 0.33333333 1.0
Al Al38 1 0.16810267 0.33620533 0.46712533 1.0
Al Al39 1 0.16810267 0.83189733 0.46712533 1.0
Al Al40 1 0.66379467 0.83189733 0.46712533 1.0
Al Al41 1 0.83189733 0.66379467 0.53287467 1.0
Al Al42 1 0.83189733 0.16810267 0.53287467 1.0
Al Al43 1 0.33620533 0.16810267 0.53287467 1.0
Al Al44 1 0.48302367 0.96604733 0.39956233 1.0
Al Al45 1 0.63271400 0.81635700 0.93377100 1.0
Al Al46 1 0.18364300 0.81635700 0.93377100 1.0
Al Al47 1 0.18364300 0.36728600 0.93377100 1.0
Al Al48 1 0.70061933 0.85030967 0.73289567 1.0
Al Al49 1 0.14969033 0.85030967 0.73289567 1.0
Al Al50 1 0.83333333 0.66666667 0.66666667 1.0
Al Al51 1 0.83333333 0.16666667 0.66666667 1.0
Al Al52 1 0.33333333 0.16666667 0.66666667 1.0
Al Al53 1 0.83476933 0.66953867 0.80045867 1.0
Al Al54 1 0.83476933 0.16523067 0.80045867 1.0
Al Al55 1 0.33046133 0.16523067 0.80045867 1.0
Al Al56 1 0.49856400 0.99712800 0.86620800 1.0
Al Al57 1 0.49856400 0.50143600 0.86620800 1.0
Al Al58 1 0.00287200 0.50143600 0.86620800 1.0
Al Al59 1 0.14969033 0.29938067 0.73289567 1.0
|
[
[
5.196054083804157,
3.1258242038857267,
4.276432737476577
],
[
3.464902151492968,
2.0844038253934127,
11.178193999248723
],
[
7.526492221860495,
4.527761100635982,
7.481473280437962
],
[
1.134464013436629,
0.6824669286431574,
7.973153456287341
],
[
0,
0,
0
],
[
2.2578366038865716,
2.951516025166194,
3.494488285746224
],
[
3.665382704476897,
0.6117537138297808,
3.494488285746224
],
[
1.0169175154111767,
0.611753713829781,
2.830180014845235
],
[
6.4031196314105525,
2.258712004112947,
11.960138450979082
],
[
4.995573530820228,
4.598474315449359,
11.960138450979082
],
[
4.330478117648562,
2.6051140146395695,
1.4792945233626504
],
[
1.3816513296064488,
2.60511401463957,
0.7396472616813266
],
[
5.712129447255011,
5.21022802927914,
2.2189417850439757
],
[
5.501681907435322,
3.3096827305829297,
9.35980666911178
],
[
2.5274480277874374,
3.3096827305829297,
8.613786606623808
],
[
4.108126269972984,
0.6821230535932249,
8.613786606623808
],
[
3.1592743278618025,
1.9005452986962104,
6.094820067613523
],
[
6.133508207509688,
1.9005452986962101,
6.840840130101495
],
[
4.55282996532414,
4.528104975685914,
6.840840130101495
],
[
7.644038719885947,
4.598474315449359,
12.624446721880071
]
] |
[
[
5.897653576084227,
0,
1.4792945233626504
],
[
2.7633026592128975,
5.21022802927914,
1.4792945233626504
],
[
0,
0,
12.49603769
]
] |
[
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.420479
| 0
| 0.001692
| 166
| 166
|
[
"Al",
"Ho"
] |
mp-1185966
|
mp-1185966
|
MgSc3
|
# generated using pymatgen
data_MgSc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26158435
_cell_length_b 3.26158435
_cell_length_c 10.62316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000702
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc3
_chemical_formula_sum 'Mg1 Sc3'
_cell_volume 97.86818893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333300 0.66666700 0.50000000 1
Sc Sc1 1 0.66666700 0.33333300 0.75735900 1
Sc Sc2 1 0.33333300 0.66666700 0.00000000 1
Sc Sc3 1 0.66666700 0.33333300 0.24264100 1
|
# generated using pymatgen
data_MgSc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26158435
_cell_length_b 3.26158435
_cell_length_c 10.62316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc3
_chemical_formula_sum 'Mg1 Sc3'
_cell_volume 97.86819609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.33333333 0.66666667 0.50000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.75735900 1.0
Sc Sc2 1 0.33333333 0.66666667 0.00000000 1.0
Sc Sc3 1 0.66666667 0.33333333 0.24264100 1.0
|
[
[
1.6307920019611026,
0.9415383345299342,
5.311580000000001
],
[
-3.7577200646697207e-16,
1.8830766690598688,
2.5776141655600004
],
[
1.6307920019611026,
0.9415383345299342,
6.825258486451999e-16
],
[
-3.7577200646697207e-16,
1.8830766690598688,
8.04554583444
]
] |
[
[
3.2615840039222053,
0,
9.239315521083847e-16
],
[
-1.6307920019611029,
2.8246150035898023,
1.9971444171883e-16
],
[
0,
0,
10.62316
]
] |
[
12,
21,
21,
21
] |
[
1,
1,
1
] | 0.024706
| 0
| 0.053782
| 187
| 187
|
[
"Mg",
"Sc"
] |
mp-1224941
|
mp-1224941
|
FeMo2
|
# generated using pymatgen
data_FeMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78931941
_cell_length_b 6.63294400
_cell_length_c 2.66375310
_cell_angle_alpha 81.87111784
_cell_angle_beta 75.27374355
_cell_angle_gamma 22.85513861
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMo2
_chemical_formula_sum 'Fe1 Mo2'
_cell_volume 43.66321471
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.33863100 0.33863100 0.66136900 1
Mo Mo2 1 0.66136900 0.66136900 0.33863100 1
|
# generated using pymatgen
data_FeMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16122400
_cell_length_b 4.28823800
_cell_length_c 12.88372800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeMo2
_chemical_formula_sum 'Fe4 Mo8'
_cell_volume 174.65285876
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo4 1 0.00000000 0.00000000 0.33863100 1.0
Mo Mo5 1 0.50000000 0.00000000 0.16136900 1.0
Mo Mo6 1 0.00000000 0.50000000 0.83863100 1.0
Mo Mo7 1 0.50000000 0.50000000 0.66136900 1.0
Mo Mo8 1 0.50000000 0.00000000 0.83863100 1.0
Mo Mo9 1 0.00000000 0.00000000 0.66136900 1.0
Mo Mo10 1 0.50000000 0.50000000 0.33863100 1.0
Mo Mo11 1 0.00000000 0.50000000 0.16136900 1.0
|
[
[
0,
0,
0
],
[
0.6052145677345571,
0.8453328821540803,
4.237146516574787
],
[
1.1820245442621506,
1.6509916780724803,
1.6424866443312918
]
] |
[
[
2.636989054053729,
0,
-0.3766554213134659
],
[
-0.8497499420570209,
2.4963245602265602,
-0.3766554177804563
],
[
0,
0,
6.632944000000001
]
] |
[
26,
42,
42
] |
[
1,
1,
1
] | 0.063711
| 0
| 0.066171
| 69
| 69
|
[
"Fe",
"Mo"
] |
mp-1218149
|
mp-1218149
|
SrNbNO2
|
# generated using pymatgen
data_SrNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08386600
_cell_length_b 4.08386600
_cell_length_c 4.10858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNbNO2
_chemical_formula_sum 'Sr1 Nb1 N1 O2'
_cell_volume 68.52285583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SrNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08386600
_cell_length_b 4.08386600
_cell_length_c 4.10858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNbNO2
_chemical_formula_sum 'Sr1 Nb1 N1 O2'
_cell_volume 68.52285583
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1.0
N N2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.041933,
2.041933,
2.0542935000000004
],
[
2.041933,
2.041933,
2.500646712523353e-16
],
[
2.041933,
0,
2.0542935
],
[
-1.2503233562616764e-16,
2.041933,
2.0542935
]
] |
[
[
4.083866,
0,
2.500646712523353e-16
],
[
-2.500646712523353e-16,
4.083866,
2.500646712523353e-16
],
[
0,
0,
4.108587
]
] |
[
38,
41,
7,
8,
8
] |
[
1,
1,
1
] | -2.478445
| 0.1317
| 0.071214
| 123
| 123
|
[
"N",
"Nb",
"O",
"Sr"
] |
mp-1552
|
mp-1552
|
Mo2C
|
# generated using pymatgen
data_Mo2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75410500
_cell_length_b 5.24148100
_cell_length_c 6.07648500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2C
_chemical_formula_sum 'Mo8 C4'
_cell_volume 151.41720155
_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
Mo Mo0 1 0.24650000 0.07945700 0.87744700 1
Mo Mo1 1 0.74650000 0.92054300 0.62255300 1
Mo Mo2 1 0.25350000 0.57945700 0.62255300 1
Mo Mo3 1 0.75350000 0.42054300 0.87744700 1
Mo Mo4 1 0.24650000 0.57945700 0.12255300 1
Mo Mo5 1 0.74650000 0.42054300 0.37744700 1
Mo Mo6 1 0.25350000 0.07945700 0.37744700 1
Mo Mo7 1 0.75350000 0.92054300 0.12255300 1
C C8 1 0.50000000 0.75000000 0.87702300 1
C C9 1 0.00000000 0.25000000 0.62297700 1
C C10 1 0.50000000 0.25000000 0.12297700 1
C C11 1 0.00000000 0.75000000 0.37702300 1
|
# generated using pymatgen
data_Mo2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75410500
_cell_length_b 5.24148100
_cell_length_c 6.07648500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2C
_chemical_formula_sum 'Mo8 C4'
_cell_volume 151.41720155
_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
Mo Mo0 1 0.24650000 0.07945700 0.12255300 1.0
Mo Mo1 1 0.74650000 0.92054300 0.37744700 1.0
Mo Mo2 1 0.25350000 0.57945700 0.37744700 1.0
Mo Mo3 1 0.75350000 0.42054300 0.12255300 1.0
Mo Mo4 1 0.24650000 0.57945700 0.87744700 1.0
Mo Mo5 1 0.74650000 0.42054300 0.62255300 1.0
Mo Mo6 1 0.25350000 0.07945700 0.62255300 1.0
Mo Mo7 1 0.75350000 0.92054300 0.87744700 1.0
C C8 1 0.50000000 0.75000000 0.12297700 1.0
C C9 1 0.00000000 0.25000000 0.37702300 1.0
C C10 1 0.50000000 0.25000000 0.87702300 1.0
C C11 1 0.00000000 0.75000000 0.62297700 1.0
|
[
[
1.1718868825,
0.41647235581700004,
5.3317935337949995
],
[
3.5489393825,
4.825008644183001,
3.7829339662050008
],
[
1.2051656174999998,
3.037212855817,
3.7829339662050003
],
[
3.5822181174999996,
2.204268144183,
5.331793533795
],
[
1.1718868824999997,
3.037212855817,
0.7446914662050003
],
[
3.5489393825000004,
2.204268144183,
2.293551033795
],
[
1.2051656175,
0.41647235581700004,
2.293551033795
],
[
3.582218117499999,
4.825008644183001,
0.7446914662050005
],
[
2.3770524999999996,
3.93111075,
5.329217104155
],
[
-8.023703661802086e-17,
1.31037025,
3.7855103958450003
],
[
2.3770525,
1.31037025,
0.7472678958450002
],
[
-2.4071110985406257e-16,
3.93111075,
2.290974604155
]
] |
[
[
4.754105,
0,
2.9110497355302136e-16
],
[
-3.2094814647208343e-16,
5.241481,
3.2094814647208343e-16
],
[
0,
0,
6.076485
]
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.113182
| 0
| 0
| 60
| 60
|
[
"Mo",
"C"
] |
mp-865899
|
mp-865899
|
Ti3Os
|
# generated using pymatgen
data_Ti3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46437240
_cell_length_b 4.46437240
_cell_length_c 4.46437240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Os
_chemical_formula_sum 'Ti3 Os1'
_cell_volume 62.91674506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ti Ti1 1 0.75000000 0.75000000 0.75000000 1
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31357600
_cell_length_b 6.31357600
_cell_length_c 6.31357600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Os
_chemical_formula_sum 'Ti12 Os4'
_cell_volume 251.66697971
_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 0.75000000 0.25000000 0.75000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti4 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti5 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti7 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti8 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti9 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti10 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.866259910354104,
2.73385860044108,
6.696558600000001
],
[
1.2887533034513678,
0.9112862001470262,
2.2321862
],
[
2.5775066069027357,
1.8225724002940533,
4.4643724
],
[
0,
0,
0
]
] |
[
[
3.8662599103541035,
0,
2.2321862000000006
],
[
1.288753303451368,
3.6451448005881066,
2.2321862000000006
],
[
0,
0,
4.4643724
]
] |
[
22,
22,
22,
76
] |
[
1,
1,
1
] | -0.342248
| 0
| 0.011282
| 225
| 225
|
[
"Ti",
"Os"
] |
mp-763362
|
mp-763362
|
LiMnF3
|
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25899800
_cell_length_b 5.41406700
_cell_length_c 8.44338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 240.40487802
_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 0.51683100 0.13058000 0.00522800 1
Li Li1 1 0.01683100 0.63058000 0.49477200 1
Li Li2 1 0.51683100 0.36942000 0.50522800 1
Li Li3 1 0.01683100 0.86942000 0.99477200 1
Mn Mn4 1 0.55285600 0.64448400 0.17510500 1
Mn Mn5 1 0.05285600 0.14448400 0.32489500 1
Mn Mn6 1 0.55285600 0.85551600 0.67510500 1
Mn Mn7 1 0.05285600 0.35551600 0.82489500 1
F F8 1 0.34396700 0.43668700 0.00616700 1
F F9 1 0.27807500 0.94202100 0.15811900 1
F F10 1 0.77499900 0.99137000 0.15727100 1
F F11 1 0.27499900 0.49137000 0.34272900 1
F F12 1 0.77807500 0.44202100 0.34188100 1
F F13 1 0.84396700 0.93668700 0.49383300 1
F F14 1 0.34396700 0.06331300 0.50616700 1
F F15 1 0.27807500 0.55797900 0.65811900 1
F F16 1 0.77499900 0.50863000 0.65727100 1
F F17 1 0.27499900 0.00863000 0.84272900 1
F F18 1 0.77807500 0.05797900 0.84188100 1
F F19 1 0.84396700 0.56331300 0.99383300 1
|
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25899800
_cell_length_b 5.41406700
_cell_length_c 8.44338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 240.40487802
_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 0.51683100 0.13058000 0.99477200 1.0
Li Li1 1 0.01683100 0.63058000 0.50522800 1.0
Li Li2 1 0.51683100 0.36942000 0.49477200 1.0
Li Li3 1 0.01683100 0.86942000 0.00522800 1.0
Mn Mn4 1 0.55285600 0.64448400 0.82489500 1.0
Mn Mn5 1 0.05285600 0.14448400 0.67510500 1.0
Mn Mn6 1 0.55285600 0.85551600 0.32489500 1.0
Mn Mn7 1 0.05285600 0.35551600 0.17510500 1.0
F F8 1 0.34396700 0.43668700 0.99383300 1.0
F F9 1 0.27807500 0.94202100 0.84188100 1.0
F F10 1 0.77499900 0.99137000 0.84272900 1.0
F F11 1 0.27499900 0.49137000 0.65727100 1.0
F F12 1 0.77807500 0.44202100 0.65811900 1.0
F F13 1 0.84396700 0.93668700 0.50616700 1.0
F F14 1 0.34396700 0.06331300 0.49383300 1.0
F F15 1 0.27807500 0.55797900 0.34188100 1.0
F F16 1 0.77499900 0.50863000 0.34272900 1.0
F F17 1 0.27499900 0.00863000 0.15727100 1.0
F F18 1 0.77807500 0.05797900 0.15811900 1.0
F F19 1 0.84396700 0.56331300 0.00616700 1.0
|
[
[
2.7180131953380005,
0.70696886886,
0.044142022008000215
],
[
0.08851419533799978,
3.4140023688600003,
4.177550977992
],
[
2.7180131953380005,
2.0000646311400003,
4.265835022008001
],
[
0.0885141953379997,
4.70709813114,
8.399243977992
],
[
2.907468598288,
3.489279556428,
1.4784791055300006
],
[
0.27796959828799994,
0.782246056428,
2.74321389447
],
[
2.9074685982879998,
4.631820943572,
5.70017210553
],
[
0.2779695982879999,
1.924787443572,
6.96490689447
],
[
1.8089217650659999,
2.364252676029,
0.05207036146200025
],
[
1.4623958688499998,
5.1001648094070005,
1.3350597509340005
],
[
4.075718191002,
5.36734360179,
1.3278997596060005
],
[
1.4462191910019997,
2.66031010179,
2.8937932403940003
],
[
4.09189486885,
2.393131309407,
2.8866332490660005
],
[
4.438420765066001,
5.071286176029,
4.169622638538001
],
[
1.808921765066,
0.34278082397099996,
4.2737633614620005
],
[
1.4623958688499998,
3.0209356905930003,
5.556752750934001
],
[
4.075718191002,
2.7537568982100002,
5.549592759606001
],
[
1.446219191002,
0.04672339821,
7.115486240394
],
[
4.09189486885,
0.313902190593,
7.108326249066001
],
[
4.438420765066001,
3.049814323971,
8.391315638538
]
] |
[
[
5.258998,
0,
3.2202075337111663e-16
],
[
-3.315159910959657e-16,
5.414067,
3.315159910959657e-16
],
[
0,
0,
8.443386
]
] |
[
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.969607
| 3.383
| 0.077766
| 33
| 33
|
[
"F",
"Li",
"Mn"
] |
mp-1226480
|
mp-1226480
|
CeUSi4
|
# generated using pymatgen
data_CeUSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63693668
_cell_length_b 7.63693668
_cell_length_c 7.63693668
_cell_angle_alpha 149.68824854
_cell_angle_beta 149.68824854
_cell_angle_gamma 43.39921322
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUSi4
_chemical_formula_sum 'Ce1 U1 Si4'
_cell_volume 113.15146918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.66534000 0.16534000 0.50000000 1
Si Si3 1 0.58140700 0.58140700 0.00000000 1
Si Si4 1 0.83466000 0.33466000 0.50000000 1
Si Si5 1 0.41859300 0.41859300 0.00000000 1
|
# generated using pymatgen
data_CeUSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99329200
_cell_length_b 3.99329200
_cell_length_c 14.19149201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeUSi4
_chemical_formula_sum 'Ce2 U2 Si8'
_cell_volume 226.30293866
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.75000000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.25000000 1.0
U U2 1 0.00000000 0.00000000 0.00000000 1.0
U U3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.50000000 0.00000000 0.83466000 1.0
Si Si5 1 0.50000000 0.50000000 0.91859300 1.0
Si Si6 1 0.50000000 0.00000000 0.66534000 1.0
Si Si7 1 0.00000000 0.00000000 0.58140700 1.0
Si Si8 1 0.00000000 0.50000000 0.33466000 1.0
Si Si9 1 0.00000000 0.00000000 0.41859300 1.0
Si Si10 1 0.00000000 0.50000000 0.16534000 1.0
Si Si11 1 0.50000000 0.50000000 0.08140700 1.0
|
[
[
0.7515043567708072,
2.883007254488838,
2.774438404917212
],
[
0,
0,
0
],
[
2.5177279702052306,
0.6355685592762463,
1.6581274346616321
],
[
2.0765557711125457,
2.2349341317474565,
0.02938758355319191
],
[
3.122472018977908,
1.2864362770496462,
3.8907493747222537
],
[
1.4950485802498312,
1.6090755409043287,
5.519489226055965
]
] |
[
[
3.8543978135019503,
0,
-1.0440299354206917
],
[
-0.28279346213957385,
3.8440096726517843,
-1.0440299349701525
],
[
0,
0,
7.636936679999999
]
] |
[
58,
92,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.435702
| 0
| 0.023346
| 119
| 119
|
[
"Ce",
"Si",
"U"
] |
mp-754140
|
mp-754140
|
CaSeO3
|
# generated using pymatgen
data_CaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46070000
_cell_length_b 6.49213200
_cell_length_c 8.44653700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSeO3
_chemical_formula_sum 'Ca4 Se4 O12'
_cell_volume 299.44312621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1
Ca Ca2 1 0.50000000 0.00000000 0.00000000 1
Ca Ca3 1 0.50000000 0.00000000 0.50000000 1
Se Se4 1 0.01777800 0.02564600 0.75000000 1
Se Se5 1 0.48222200 0.52564600 0.75000000 1
Se Se6 1 0.51777800 0.47435400 0.25000000 1
Se Se7 1 0.98222200 0.97435400 0.25000000 1
O O8 1 0.20491800 0.42723600 0.25000000 1
O O9 1 0.12890500 0.17048500 0.59186400 1
O O10 1 0.12890500 0.17048500 0.90813600 1
O O11 1 0.37109500 0.67048500 0.59186400 1
O O12 1 0.37109500 0.67048500 0.90813600 1
O O13 1 0.29508200 0.92723600 0.25000000 1
O O14 1 0.70491800 0.07276400 0.75000000 1
O O15 1 0.62890500 0.32951500 0.09186400 1
O O16 1 0.62890500 0.32951500 0.40813600 1
O O17 1 0.87109500 0.82951500 0.09186400 1
O O18 1 0.87109500 0.82951500 0.40813600 1
O O19 1 0.79508200 0.57276400 0.75000000 1
|
# generated using pymatgen
data_CaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46070000
_cell_length_b 6.49213200
_cell_length_c 8.44653700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSeO3
_chemical_formula_sum 'Ca4 Se4 O12'
_cell_volume 299.44312621
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.50000000 1.0
Se Se4 1 0.01777800 0.02564600 0.75000000 1.0
Se Se5 1 0.48222200 0.52564600 0.75000000 1.0
Se Se6 1 0.51777800 0.47435400 0.25000000 1.0
Se Se7 1 0.98222200 0.97435400 0.25000000 1.0
O O8 1 0.20491800 0.42723600 0.25000000 1.0
O O9 1 0.12890500 0.17048500 0.59186400 1.0
O O10 1 0.12890500 0.17048500 0.90813600 1.0
O O11 1 0.37109500 0.67048500 0.59186400 1.0
O O12 1 0.37109500 0.67048500 0.90813600 1.0
O O13 1 0.29508200 0.92723600 0.25000000 1.0
O O14 1 0.70491800 0.07276400 0.75000000 1.0
O O15 1 0.62890500 0.32951500 0.09186400 1.0
O O16 1 0.62890500 0.32951500 0.40813600 1.0
O O17 1 0.87109500 0.82951500 0.09186400 1.0
O O18 1 0.87109500 0.82951500 0.40813600 1.0
O O19 1 0.79508200 0.57276400 0.75000000 1.0
|
[
[
-1.987642168360526e-16,
3.246066,
1.987642168360526e-16
],
[
-1.987642168360526e-16,
3.246066,
4.2232685
],
[
2.73035,
0,
1.6718571940259878e-16
],
[
2.73035,
0,
4.2232685
],
[
0.09708032459999998,
0.16649721727199998,
6.3349027499999995
],
[
2.6332696754,
3.4125632172719995,
6.3349027499999995
],
[
2.8274303246,
3.079568782728,
2.1116342500000003
],
[
5.363619675400001,
6.325634782728,
2.1116342500000007
],
[
1.1189957225999998,
2.773672507152,
2.1116342500000003
],
[
0.7039115334999999,
1.10681112402,
4.999201174967999
],
[
0.7039115334999999,
1.10681112402,
7.6706043250319995
],
[
2.0264384664999997,
4.35287712402,
4.999201174967999
],
[
2.0264384664999997,
4.35287712402,
7.670604325032
],
[
1.6113542773999996,
6.019738507152,
2.1116342500000003
],
[
3.8493457226000003,
0.472393492848,
6.3349027499999995
],
[
3.4342615335000004,
2.13925487598,
0.7759326749680003
],
[
3.4342615335000004,
2.13925487598,
3.447335825032
],
[
4.7567884665,
5.38532087598,
0.7759326749680006
],
[
4.7567884665,
5.38532087598,
3.4473358250320003
],
[
4.3417042774,
3.7184594928480004,
6.33490275
]
] |
[
[
5.4607,
0,
3.3437143880519757e-16
],
[
-3.975284336721052e-16,
6.492132,
3.975284336721052e-16
],
[
0,
0,
8.446537
]
] |
[
20,
20,
20,
20,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.294999
| 4.1419
| 0.011928
| 62
| 62
|
[
"Ca",
"O",
"Se"
] |
mp-1078991
|
mp-1078991
|
ErTe3
|
# generated using pymatgen
data_ErTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.11046736
_cell_length_b 13.11046736
_cell_length_c 4.34013600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.95687836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTe3
_chemical_formula_sum 'Er2 Te6'
_cell_volume 243.40511736
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16973700 0.83026300 0.75000000 1
Er Er1 1 0.83026300 0.16973700 0.25000000 1
Te Te2 1 0.92539800 0.07460200 0.75000000 1
Te Te3 1 0.07460200 0.92539800 0.25000000 1
Te Te4 1 0.57471900 0.42528100 0.75000000 1
Te Te5 1 0.42528100 0.57471900 0.25000000 1
Te Te6 1 0.29332000 0.70668000 0.75000000 1
Te Te7 1 0.70668000 0.29332000 0.25000000 1
|
# generated using pymatgen
data_ErTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33743400
_cell_length_b 25.85970000
_cell_length_c 4.34013600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTe3
_chemical_formula_sum 'Er4 Te12'
_cell_volume 486.81023462
_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 0.83026300 0.75000000 1.0
Er Er1 1 0.50000000 0.66973700 0.25000000 1.0
Er Er2 1 0.50000000 0.33026300 0.75000000 1.0
Er Er3 1 0.00000000 0.16973700 0.25000000 1.0
Te Te4 1 0.50000000 0.57460200 0.75000000 1.0
Te Te5 1 0.00000000 0.92539800 0.25000000 1.0
Te Te6 1 0.50000000 0.92528100 0.75000000 1.0
Te Te7 1 0.00000000 0.57471900 0.25000000 1.0
Te Te8 1 0.00000000 0.70668000 0.75000000 1.0
Te Te9 1 0.50000000 0.79332000 0.25000000 1.0
Te Te10 1 0.00000000 0.07460200 0.75000000 1.0
Te Te11 1 0.50000000 0.42539800 0.25000000 1.0
Te Te12 1 0.00000000 0.42528100 0.75000000 1.0
Te Te13 1 0.50000000 0.07471900 0.25000000 1.0
Te Te14 1 0.50000000 0.20668000 0.75000000 1.0
Te Te15 1 0.00000000 0.29332000 0.25000000 1.0
|
[
[
0.7260804015407827,
3.255102,
4.328877709323948
],
[
3.551598605044591,
1.0850340000000003,
8.064096780855726
],
[
3.958555597336092,
3.255102,
10.49036672127257
],
[
0.31912340924928256,
1.0850340000000003,
1.9026077689071041
],
[
2.4584634009857402,
3.255102,
1.5468452366934118
],
[
1.8192156055996345,
1.0850340000000003,
10.846129253486263
],
[
1.2547288062116229,
3.255102,
7.480669563494702
],
[
3.022950200373751,
1.0850340000000003,
4.912304926684971
]
] |
[
[
4.277679006585373,
0,
-0.717492869820326
],
[
1.6616508838686016e-15,
4.340136,
2.6575668301320984e-16
],
[
0,
0,
13.11046736
]
] |
[
68,
68,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.206574
| 0
| 0
| 63
| 63
|
[
"Er",
"Te"
] |
mp-567338
|
mp-567338
|
Pr(SiPt)2
|
# generated using pymatgen
data_Pr(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84613634
_cell_length_b 5.84613634
_cell_length_c 5.84613634
_cell_angle_alpha 137.20139852
_cell_angle_beta 137.20139852
_cell_angle_gamma 62.12832225
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(SiPt)2
_chemical_formula_sum 'Pr1 Si2 Pt2'
_cell_volume 91.13920379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.37945800 0.37945800 0.00000000 1
Si Si2 1 0.62054200 0.62054200 0.00000000 1
Pt Pt3 1 0.25000000 0.75000000 0.50000000 1
Pt Pt4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Pr(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26610600
_cell_length_b 4.26610600
_cell_length_c 10.01548399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(SiPt)2
_chemical_formula_sum 'Pr2 Si4 Pt4'
_cell_volume 182.27840729
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.62054200 1.0
Si Si3 1 0.50000000 0.50000000 0.87945800 1.0
Si Si4 1 0.50000000 0.50000000 0.12054200 1.0
Si Si5 1 0.00000000 0.00000000 0.37945800 1.0
Pt Pt6 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt7 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt8 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.2757441137355785,
1.4893287288243724,
3.2554322441777326
],
[
2.0862725356316205,
2.4355555240425386,
-0.5224050293765894
],
[
0.5355115883694629,
2.943663189650183,
1.366513607502318
],
[
2.826505060997736,
0.9812210632167278,
1.3665136072988238
]
] |
[
[
3.972001797311872,
0,
-1.5565545628029234
],
[
-0.6099851479446736,
3.9248842528669114,
-1.5565545623959351
],
[
0,
0,
5.84613634
]
] |
[
59,
14,
14,
78,
78
] |
[
1,
1,
1
] | -1.020585
| 0
| 0
| 139
| 139
|
[
"Pr",
"Pt",
"Si"
] |
mp-1210585
|
mp-1210585
|
Mg(ZnSb)2
|
# generated using pymatgen
data_Mg(ZnSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38520841
_cell_length_b 4.38520841
_cell_length_c 7.23605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000616
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(ZnSb)2
_chemical_formula_sum 'Mg1 Zn2 Sb2'
_cell_volume 120.50710134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.33333300 0.66666700 0.62095500 1
Zn Zn2 1 0.66666700 0.33333300 0.37904500 1
Sb Sb3 1 0.33333300 0.66666700 0.23412800 1
Sb Sb4 1 0.66666700 0.33333300 0.76587200 1
|
# generated using pymatgen
data_Mg(ZnSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38520841
_cell_length_b 4.38520841
_cell_length_c 7.23605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(ZnSb)2
_chemical_formula_sum 'Mg1 Zn2 Sb2'
_cell_volume 120.50710893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.33333333 0.66666667 0.62095500 1.0
Zn Zn2 1 0.66666667 0.33333333 0.37904500 1.0
Sb Sb3 1 0.33333333 0.66666667 0.23412800 1.0
Sb Sb4 1 0.66666667 0.33333333 0.76587200 1.0
|
[
[
0,
0,
0
],
[
2.1926040008501984,
1.2659006672717001,
2.7427885722500007
],
[
-1.5899511338716884e-15,
2.5318013345434007,
4.49326142775
],
[
2.1926040008501984,
1.2659006672717001,
5.541888085600001
],
[
-1.5899511338716884e-15,
2.5318013345434007,
1.6941619143999997
]
] |
[
[
4.3852080017003985,
0,
1.2422283253955388e-15
],
[
-2.1926040008502006,
3.7977020018151,
2.685165721450277e-16
],
[
0,
0,
7.23605
]
] |
[
12,
30,
30,
51,
51
] |
[
1,
1,
1
] | -0.197826
| 0
| 0.014724
| 164
| 164
|
[
"Mg",
"Sb",
"Zn"
] |
mp-759825
|
mp-759825
|
BiOF
|
# generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98287900
_cell_length_b 5.93697900
_cell_length_c 8.20815100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi4 O4 F4'
_cell_volume 194.09214640
_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 0.25000000 0.29533200 0.11311800 1
Bi Bi1 1 0.75000000 0.79533200 0.38688200 1
Bi Bi2 1 0.25000000 0.20466800 0.61311800 1
Bi Bi3 1 0.75000000 0.70466800 0.88688200 1
O O4 1 0.75000000 0.49023400 0.11465300 1
O O5 1 0.25000000 0.99023400 0.38534700 1
O O6 1 0.75000000 0.00976600 0.61465300 1
O O7 1 0.25000000 0.50976600 0.88534700 1
F F8 1 0.75000000 0.98114400 0.12665600 1
F F9 1 0.25000000 0.48114400 0.37334400 1
F F10 1 0.75000000 0.51885600 0.62665600 1
F F11 1 0.25000000 0.01885600 0.87334400 1
|
# generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98287900
_cell_length_b 5.93697900
_cell_length_c 8.20815100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiOF
_chemical_formula_sum 'Bi4 O4 F4'
_cell_volume 194.09214640
_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 0.25000000 0.29533200 0.11311800 1.0
Bi Bi1 1 0.75000000 0.79533200 0.38688200 1.0
Bi Bi2 1 0.25000000 0.20466800 0.61311800 1.0
Bi Bi3 1 0.75000000 0.70466800 0.88688200 1.0
O O4 1 0.75000000 0.49023400 0.11465300 1.0
O O5 1 0.25000000 0.99023400 0.38534700 1.0
O O6 1 0.75000000 0.00976600 0.61465300 1.0
O O7 1 0.25000000 0.50976600 0.88534700 1.0
F F8 1 0.75000000 0.98114400 0.12665600 1.0
F F9 1 0.25000000 0.48114400 0.37334400 1.0
F F10 1 0.75000000 0.51885600 0.62665600 1.0
F F11 1 0.25000000 0.01885600 0.87334400 1.0
|
[
[
0.9957197499999999,
1.753379882028,
0.9284896248180002
],
[
2.9871592499999995,
4.721869382028,
3.175585875182001
],
[
0.9957197499999999,
1.215109617972,
5.032565124818001
],
[
2.9871592499999995,
4.183599117971999,
7.279661375182001
],
[
2.98715925,
2.910508963086,
0.9410891366030005
],
[
0.9957197499999997,
5.878998463086,
3.1629863633970006
],
[
2.98715925,
0.057980536914,
5.045164636603001
],
[
0.9957197499999998,
3.0264700369140005,
7.267061863397001
],
[
2.9871592499999995,
5.825031323976,
1.0396115730560005
],
[
0.9957197499999998,
2.8565418239760003,
3.0644639269440006
],
[
2.98715925,
3.0804371760239997,
5.143687073056001
],
[
0.99571975,
0.111947676024,
7.168539426944001
]
] |
[
[
3.982879,
0,
2.4388100093706055e-16
],
[
-3.635351164477527e-16,
5.936979,
3.635351164477527e-16
],
[
0,
0,
8.208151
]
] |
[
83,
83,
83,
83,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.180651
| 2.5866
| 0.035304
| 62
| 62
|
[
"Bi",
"F",
"O"
] |
mp-1229133
|
mp-1229133
|
CsPHO3F
|
# generated using pymatgen
data_CsPHO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52092307
_cell_length_b 6.01496820
_cell_length_c 8.15725991
_cell_angle_alpha 66.34130691
_cell_angle_beta 99.04090869
_cell_angle_gamma 91.29513625
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPHO3F
_chemical_formula_sum 'Cs2 P2 H2 O6 F2'
_cell_volume 244.79246194
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59384900 0.13702400 0.72739200 1
Cs Cs1 1 0.40615100 0.86297600 0.27260800 1
P P2 1 0.84121100 0.39318500 0.23566500 1
P P3 1 0.15878900 0.60681500 0.76433500 1
H H4 1 0.97264800 0.28135800 0.03197400 1
H H5 1 0.02735200 0.71864200 0.96802600 1
O O6 1 0.86968500 0.21622500 0.13878900 1
O O7 1 0.88496400 0.65511100 0.11619200 1
O O8 1 0.13031500 0.78377500 0.86121100 1
O O9 1 0.11503600 0.34488900 0.88380800 1
O O10 1 0.61807400 0.34074600 0.32525500 1
O O11 1 0.38192600 0.65925400 0.67474500 1
F F12 1 0.07576200 0.30823600 0.39643200 1
F F13 1 0.92423800 0.69176400 0.60356800 1
|
# generated using pymatgen
data_CsPHO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52092307
_cell_length_b 6.01496820
_cell_length_c 7.95875978
_cell_angle_alpha 110.14950358
_cell_angle_beta 98.27802434
_cell_angle_gamma 91.29513625
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPHO3F
_chemical_formula_sum 'Cs2 P2 H2 O6 F2'
_cell_volume 244.79246220
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59384900 0.86441600 0.72739200 1.0
Cs Cs1 1 0.40615100 0.13558400 0.27260800 1.0
P P2 1 0.84121100 0.62885000 0.23566500 1.0
P P3 1 0.15878900 0.37115000 0.76433500 1.0
H H4 1 0.97264800 0.31333200 0.03197400 1.0
H H5 1 0.02735200 0.68666800 0.96802600 1.0
O O6 1 0.86968500 0.35501400 0.13878900 1.0
O O7 1 0.88496400 0.77130300 0.11619200 1.0
O O8 1 0.13031500 0.64498600 0.86121100 1.0
O O9 1 0.11503600 0.22869700 0.88380800 1.0
O O10 1 0.61807400 0.66600100 0.32525500 1.0
O O11 1 0.38192600 0.33399900 0.67474500 1.0
F F12 1 0.07576200 0.70466800 0.39643200 1.0
F F13 1 0.92423800 0.29533200 0.60356800 1.0
|
[
[
2.865092851225978,
4.8664510629816915,
3.5260428881259926
],
[
2.1594657861023925,
0.7633048218951398,
1.5658510509566947
],
[
4.319907006263466,
3.540271988204795,
-0.0960298346990931
],
[
0.7046516310649034,
2.089483896672036,
5.1879237737817805
],
[
5.176462723699613,
1.7639826709202275,
-1.1678872039916013
],
[
-0.1519040863712434,
3.865773213956604,
6.259781143074288
],
[
4.595642734122774,
1.9986421557136635,
-0.32229297464261397
],
[
4.496432775678865,
4.3422476032731545,
-1.3768253238930568
],
[
0.4289159032055969,
3.631113729163168,
5.414186913725301
],
[
0.5281258616495051,
1.2875082816036774,
6.4687192629757435
],
[
3.084516655618072,
3.7494230490838545,
0.7173873044828002
],
[
1.940041981710298,
1.8803328357929774,
4.374506634599887
],
[
0.10467999457299612,
3.967108819884387,
1.6348257968540245
],
[
4.919878642755374,
1.6626470649924439,
3.4570681422286618
]
] |
[
[
5.463401034933538,
0,
-0.7948840647197395
],
[
-0.43884239760516813,
5.629755884876831,
-2.071981774478262
],
[
0,
0,
7.958759778280688
]
] |
[
55,
55,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.492584
| 5.1985
| 0
| 2
| 2
|
[
"Cs",
"F",
"H",
"O",
"P"
] |
mp-1206051
|
mp-1206051
|
NdAl2Ni
|
# generated using pymatgen
data_NdAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82519429
_cell_length_b 5.82519429
_cell_length_c 6.90388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.02728078
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAl2Ni
_chemical_formula_sum 'Nd2 Al4 Ni2'
_cell_volume 153.60988943
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55398900 0.44601100 0.25000000 1
Nd Nd1 1 0.44601100 0.55398900 0.75000000 1
Al Al2 1 0.83076300 0.16923700 0.05670800 1
Al Al3 1 0.16923700 0.83076300 0.94329200 1
Al Al4 1 0.16923700 0.83076300 0.55670800 1
Al Al5 1 0.83076300 0.16923700 0.44329200 1
Ni Ni6 1 0.28054500 0.71945500 0.25000000 1
Ni Ni7 1 0.71945500 0.28054500 0.75000000 1
|
# generated using pymatgen
data_NdAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07745400
_cell_length_b 10.91356600
_cell_length_c 6.90388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAl2Ni
_chemical_formula_sum 'Nd4 Al8 Ni4'
_cell_volume 307.21977908
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.44601100 0.75000000 1.0
Nd Nd1 1 0.50000000 0.05398900 0.25000000 1.0
Nd Nd2 1 0.50000000 0.94601100 0.75000000 1.0
Nd Nd3 1 0.00000000 0.55398900 0.25000000 1.0
Al Al4 1 0.00000000 0.16923700 0.55670800 1.0
Al Al5 1 0.50000000 0.33076300 0.44329200 1.0
Al Al6 1 0.50000000 0.33076300 0.05670800 1.0
Al Al7 1 0.00000000 0.16923700 0.94329200 1.0
Al Al8 1 0.50000000 0.66923700 0.55670800 1.0
Al Al9 1 0.00000000 0.83076300 0.44329200 1.0
Al Al10 1 0.00000000 0.83076300 0.05670800 1.0
Al Al11 1 0.50000000 0.66923700 0.94329200 1.0
Ni Ni12 1 0.50000000 0.21945500 0.75000000 1.0
Ni Ni13 1 0.00000000 0.28054500 0.25000000 1.0
Ni Ni14 1 0.00000000 0.71945500 0.75000000 1.0
Ni Ni15 1 0.50000000 0.78054500 0.25000000 1.0
|
[
[
-2.015828519050683e-15,
4.867570487192129,
5.177912250000001
],
[
2.038727000631699,
0.5892125150119967,
1.7259707500000008
],
[
-7.558519968199999e-16,
1.846979169888039,
6.5123776028360005
],
[
2.0387270006316975,
3.609803832316086,
0.39150539716400107
],
[
2.0387270006316975,
3.609803832316086,
3.0604361028360008
],
[
-7.558519968199999e-16,
1.846979169888039,
3.8434468971640006
],
[
2.038727000631698,
2.3950366274974124,
5.177912250000001
],
[
-1.2769798585159977e-15,
3.061746374706713,
1.7259707500000006
]
] |
[
[
4.077454001263398,
0,
1.1550487123764087e-15
],
[
-2.038727000631701,
5.4567830022041255,
3.566902770829969e-16
],
[
0,
0,
6.903883
]
] |
[
60,
60,
13,
13,
13,
13,
28,
28
] |
[
1,
1,
1
] | -0.58614
| 0
| 0
| 63
| 63
|
[
"Al",
"Nd",
"Ni"
] |
mp-1186227
|
mp-1186227
|
Nb3CoSe6
|
# generated using pymatgen
data_Nb3CoSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07761973
_cell_length_b 6.07761973
_cell_length_c 12.34613700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999703
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3CoSe6
_chemical_formula_sum 'Nb6 Co2 Se12'
_cell_volume 394.93787284
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333300 0.66666700 0.50031700 1
Nb Nb1 1 0.33333300 0.66666700 0.99968300 1
Nb Nb2 1 0.66666700 0.33333300 0.49968300 1
Nb Nb3 1 0.66666700 0.33333300 0.00031700 1
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1
Co Co6 1 0.33333300 0.66666700 0.25000000 1
Co Co7 1 0.66666700 0.33333300 0.75000000 1
Se Se8 1 0.66659700 0.67023100 0.86468600 1
Se Se9 1 0.67023100 0.66659700 0.13531400 1
Se Se10 1 0.67023100 0.00363400 0.36468600 1
Se Se11 1 0.33340300 0.32976900 0.36468600 1
Se Se12 1 0.99636600 0.66659700 0.36468600 1
Se Se13 1 0.00363400 0.33340300 0.86468600 1
Se Se14 1 0.32976900 0.33340300 0.63531400 1
Se Se15 1 0.00363400 0.67023100 0.63531400 1
Se Se16 1 0.32976900 0.99636600 0.86468600 1
Se Se17 1 0.66659700 0.99636600 0.63531400 1
Se Se18 1 0.33340300 0.00363400 0.13531400 1
Se Se19 1 0.99636600 0.32976900 0.13531400 1
|
# generated using pymatgen
data_Nb3CoSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07761973
_cell_length_b 6.07761973
_cell_length_c 12.34613700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3CoSe6
_chemical_formula_sum 'Nb6 Co2 Se12'
_cell_volume 394.93786135
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33333333 0.66666667 0.50031700 1.0
Nb Nb1 1 0.33333333 0.66666667 0.99968300 1.0
Nb Nb2 1 0.66666667 0.33333333 0.49968300 1.0
Nb Nb3 1 0.66666667 0.33333333 0.00031700 1.0
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1.0
Co Co6 1 0.33333333 0.66666667 0.25000000 1.0
Co Co7 1 0.66666667 0.33333333 0.75000000 1.0
Se Se8 1 0.66659700 0.67023100 0.86468600 1.0
Se Se9 1 0.67023100 0.66659700 0.13531400 1.0
Se Se10 1 0.67023100 0.00363400 0.36468600 1.0
Se Se11 1 0.33340300 0.32976900 0.36468600 1.0
Se Se12 1 0.99636600 0.66659700 0.36468600 1.0
Se Se13 1 0.00363400 0.33340300 0.86468600 1.0
Se Se14 1 0.32976900 0.33340300 0.63531400 1.0
Se Se15 1 0.00363400 0.67023100 0.63531400 1.0
Se Se16 1 0.32976900 0.99636600 0.86468600 1.0
Se Se17 1 0.66659700 0.99636600 0.63531400 1.0
Se Se18 1 0.33340300 0.00363400 0.13531400 1.0
Se Se19 1 0.99636600 0.32976900 0.13531400 1.0
|
[
[
3.0388100014168358,
1.7544576673204078,
6.169154774571002
],
[
3.0388100014168358,
1.7544576673204078,
0.003913725429000046
],
[
3.2210830299849108e-15,
3.508915334640815,
6.176982225429
],
[
3.2210830299849108e-15,
3.508915334640815,
12.342223274571001
],
[
0,
0,
0
],
[
0,
0,
6.1730685
],
[
3.0388100014168358,
1.7544576673204078,
9.25960275
],
[
3.2210830299849108e-15,
3.508915334640815,
3.0865342499999997
],
[
2.015253706259606,
0.01912709748912736,
1.6706051820180012
],
[
-1.0235562951572272,
5.244245904472097,
10.675531817982002
],
[
0.9910622998120826,
1.754824348972877,
7.843673682018
],
[
1.0235562951572326,
5.244245904472096,
7.843673682018001
],
[
-2.014618594969307,
3.5276757504774725,
7.843673682018
],
[
5.053428596386144,
1.7356972514837508,
1.6706051820180026
],
[
4.062366296574065,
0.019127097489127467,
4.502463317982
],
[
4.029872301228915,
3.508548652988346,
4.502463317982001
],
[
2.047747701604756,
3.508548652988346,
1.6706051820180021
],
[
1.0241914064475266,
1.7356972514837508,
4.502463317981999
],
[
2.014618594969311,
3.5276757504774725,
10.675531817982003
],
[
-0.9910622998120764,
1.754824348972877,
10.675531817982002
]
] |
[
[
6.077620002833671,
0,
1.7216496265588792e-15
],
[
-3.038810001416833,
5.263373001961223,
3.7214687743896506e-16
],
[
0,
0,
12.346137
]
] |
[
41,
41,
41,
41,
41,
41,
27,
27,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.04389
| 0
| 0.011008
| 182
| 182
|
[
"Co",
"Nb",
"Se"
] |
mp-1518526
|
mp-1518526
|
Sr2ZrTiO6
|
# generated using pymatgen
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74917902
_cell_length_b 5.74917902
_cell_length_c 5.74917902
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZrTiO6
_chemical_formula_sum 'Sr2 Zr1 Ti1 O6'
_cell_volume 134.37005594
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Ti Ti3 1 0.00000000 0.00000000 -0.00000000 1
O O4 1 0.75785883 0.24214117 0.24214117 1
O O5 1 0.24214117 0.75785883 0.75785883 1
O O6 1 0.75785883 0.24214117 0.75785883 1
O O7 1 0.24214117 0.75785883 0.24214117 1
O O8 1 0.75785883 0.75785883 0.24214117 1
O O9 1 0.24214117 0.24214117 0.75785883 1
|
# generated using pymatgen
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13056694
_cell_length_b 8.13056694
_cell_length_c 8.13056694
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZrTiO6
_chemical_formula_sum 'Sr8 Zr4 Ti4 O24'
_cell_volume 537.48022428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr11 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti12 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti13 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti14 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24214117 0.00000000 1.0
O O17 1 0.00000000 0.75785883 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25785883 1.0
O O19 1 0.00000000 0.50000000 0.74214117 1.0
O O20 1 0.75785883 0.00000000 0.00000000 1.0
O O21 1 0.74214117 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74214117 0.50000000 1.0
O O23 1 0.00000000 0.25785883 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75785883 1.0
O O25 1 0.00000000 0.00000000 0.24214117 1.0
O O26 1 0.75785883 0.50000000 0.50000000 1.0
O O27 1 0.74214117 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24214117 0.50000000 1.0
O O29 1 0.50000000 0.75785883 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75785883 1.0
O O31 1 0.50000000 0.50000000 0.24214117 1.0
O O32 1 0.25785883 0.00000000 0.50000000 1.0
O O33 1 0.24214117 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74214117 0.00000000 1.0
O O35 1 0.50000000 0.25785883 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25785883 1.0
O O37 1 0.50000000 0.00000000 0.74214117 1.0
O O38 1 0.25785883 0.50000000 0.00000000 1.0
O O39 1 0.24214117 0.00000000 0.00000000 1.0
|
[
[
4.978935082224524,
3.5206387597285618,
8.62376853
],
[
1.6596450274081755,
1.1735462532428562,
2.8745895100000016
],
[
3.31929005481635,
2.3470925064857093,
5.7491790200000015
],
[
0,
0,
0
],
[
2.4633818048507696,
3.5575295617340523,
4.266702444442253
],
[
4.175198304781928,
1.136655451237365,
7.231655595557747
],
[
4.175198304781929,
1.1366554512373657,
4.266702444442255
],
[
2.463381804850769,
3.557529561734052,
7.231655595557745
],
[
5.031106554747509,
3.557529561734052,
5.749179020000001
],
[
1.6074735548851904,
1.1366554512373646,
5.749179020000001
]
] |
[
[
4.978935082224523,
0,
2.8745895099999994
],
[
1.6596450274081755,
4.694185012971414,
2.8745895099999994
],
[
0,
0,
5.74917902
]
] |
[
38,
38,
40,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.577085
| 2.3507
| 0.030163
| 225
| 225
|
[
"O",
"Sr",
"Ti",
"Zr"
] |
mp-1025599
|
mp-1025599
|
W3(Se2S)2
|
# generated using pymatgen
data_W3(Se2S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27518439
_cell_length_b 3.27518439
_cell_length_c 30.26800400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000794
_symmetry_Int_Tables_number 1
_chemical_formula_structural W3(Se2S)2
_chemical_formula_sum 'W3 Se4 S2'
_cell_volume 281.18094830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.11564300 1
W W1 1 0.00000000 0.00000000 0.57833800 1
W W2 1 0.33333300 0.66666700 0.34696900 1
Se Se3 1 0.00000000 0.00000000 0.40313100 1
Se Se4 1 0.33333300 0.66666700 0.52214000 1
Se Se5 1 0.33333300 0.66666700 0.63452200 1
Se Se6 1 0.00000000 0.00000000 0.29080700 1
S S7 1 0.33333300 0.66666700 0.06462000 1
S S8 1 0.33333300 0.66666700 0.16667000 1
|
# generated using pymatgen
data_W3(Se2S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27518439
_cell_length_b 3.27518439
_cell_length_c 30.26800400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W3(Se2S)2
_chemical_formula_sum 'W3 Se4 S2'
_cell_volume 281.18097027
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.11564300 1.0
W W1 1 0.00000000 0.00000000 0.57833800 1.0
W W2 1 0.33333333 0.66666667 0.34696900 1.0
Se Se3 1 0.00000000 0.00000000 0.40313100 1.0
Se Se4 1 0.33333333 0.66666667 0.52214000 1.0
Se Se5 1 0.33333333 0.66666667 0.63452200 1.0
Se Se6 1 0.00000000 0.00000000 0.29080700 1.0
S S7 1 0.33333333 0.66666667 0.06462000 1.0
S S8 1 0.33333333 0.66666667 0.16667000 1.0
|
[
[
0,
0,
26.767721213428004
],
[
0,
0,
12.762867102647997
],
[
1.6375919984675489,
0.9454643324287649,
19.765944920124
],
[
0,
0,
18.066033279476
],
[
1.6375919984675489,
0.9454643324287649,
14.46386839144
],
[
1.6375919984675489,
0.9454643324287649,
11.062289565912
],
[
0,
0,
21.465856560772
],
[
1.6375919984675489,
0.9454643324287649,
28.31208558152
],
[
1.6375919984675489,
0.9454643324287649,
25.223235773320003
]
] |
[
[
3.275183996935098,
0,
9.27784116579499e-16
],
[
-1.6375919984675498,
2.8363929972862945,
2.0054720399154385e-16
],
[
0,
0,
30.268004
]
] |
[
74,
74,
74,
34,
34,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.952815
| 0.6892
| 0.013318
| 156
| 156
|
[
"S",
"Se",
"W"
] |
mp-1212439
|
mp-1212439
|
Hf5Al3C
|
# generated using pymatgen
data_Hf5Al3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15875740
_cell_length_b 8.15875740
_cell_length_c 5.68805500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999515
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Al3C
_chemical_formula_sum 'Hf10 Al6 C2'
_cell_volume 327.90080238
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22408200 0.00000000 0.25000000 1
Hf Hf1 1 0.77591800 0.00000000 0.75000000 1
Hf Hf2 1 0.00000000 0.22408200 0.25000000 1
Hf Hf3 1 0.00000000 0.77591800 0.75000000 1
Hf Hf4 1 0.77591800 0.77591800 0.25000000 1
Hf Hf5 1 0.22408200 0.22408200 0.75000000 1
Hf Hf6 1 0.33333300 0.66666700 0.00000000 1
Hf Hf7 1 0.66666700 0.33333300 0.00000000 1
Hf Hf8 1 0.66666700 0.33333300 0.50000000 1
Hf Hf9 1 0.33333300 0.66666700 0.50000000 1
Al Al10 1 0.59737100 0.00000000 0.25000000 1
Al Al11 1 0.40262900 0.00000000 0.75000000 1
Al Al12 1 0.00000000 0.59737100 0.25000000 1
Al Al13 1 0.00000000 0.40262900 0.75000000 1
Al Al14 1 0.40262900 0.40262900 0.25000000 1
Al Al15 1 0.59737100 0.59737100 0.75000000 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Hf5Al3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15875740
_cell_length_b 8.15875740
_cell_length_c 5.68805500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Al3C
_chemical_formula_sum 'Hf10 Al6 C2'
_cell_volume 327.90078624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22408200 0.00000000 0.25000000 1.0
Hf Hf1 1 0.77591800 0.00000000 0.75000000 1.0
Hf Hf2 1 0.00000000 0.22408200 0.25000000 1.0
Hf Hf3 1 0.00000000 0.77591800 0.75000000 1.0
Hf Hf4 1 0.77591800 0.77591800 0.25000000 1.0
Hf Hf5 1 0.22408200 0.22408200 0.75000000 1.0
Hf Hf6 1 0.33333333 0.66666667 0.00000000 1.0
Hf Hf7 1 0.66666667 0.33333333 0.00000000 1.0
Hf Hf8 1 0.66666667 0.33333333 0.50000000 1.0
Hf Hf9 1 0.33333333 0.66666667 0.50000000 1.0
Al Al10 1 0.59737100 0.00000000 0.25000000 1.0
Al Al11 1 0.40262900 0.00000000 0.75000000 1.0
Al Al12 1 0.00000000 0.59737100 0.25000000 1.0
Al Al13 1 0.00000000 0.40262900 0.75000000 1.0
Al Al14 1 0.40262900 0.40262900 0.25000000 1.0
Al Al15 1 0.59737100 0.59737100 0.75000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
4.2660412500000024,
5.482397230508877,
3.165262898070082
],
[
1.42201375,
1.5832942865185362,
0.9141152038299664
],
[
4.266041250000001,
4.936175534428589e-17,
1.8282306757068008
],
[
1.422013750000002,
7.065691517027414,
2.2511474261932483
],
[
4.266041250000002,
1.5832942865185362,
7.244641928123168
],
[
1.4220137500000014,
5.482397230508877,
-3.1652638262231187
],
[
5.688055000000002,
4.71046101135161,
-3.987333013425605e-7
],
[
5.688055000000001,
2.355230505675806,
4.07937850063335
],
[
2.844027500000001,
2.355230505675806,
4.07937850063335
],
[
2.844027500000002,
4.71046101135161,
-3.987333013425605e-7
],
[
4.266041250000002,
2.8448523098092307,
1.642475925789915
],
[
1.422013750000001,
4.220839207218183,
2.4369021761101335
],
[
4.266041250000003,
7.065691517027414,
0.7944257686954481
],
[
1.4220137499999994,
1.4617794385682004e-16,
3.2849523332046004
],
[
4.2660412500000024,
4.220839207218183,
5.721854509314735
],
[
1.4220137500000012,
2.8448523098092298,
6.516280992585315
],
[
0,
0,
0
],
[
2.8440275,
0,
1.7414645872810246e-16
]
] |
[
[
5.688055,
0,
3.482929174562049e-16
],
[
2.705148537836483e-15,
7.065691517027414,
-4.079379298099952
],
[
0,
0,
8.1587574
]
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
13,
13,
13,
6,
6
] |
[
1,
1,
1
] | -0.46669
| 0
| 0.048484
| 193
| 193
|
[
"Al",
"C",
"Hf"
] |
mp-19946
|
mp-19946
|
YInCu2
|
# generated using pymatgen
data_YInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69790149
_cell_length_b 4.69790149
_cell_length_c 4.69790149
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YInCu2
_chemical_formula_sum 'Y1 In1 Cu2'
_cell_volume 73.31565507
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64383600
_cell_length_b 6.64383600
_cell_length_c 6.64383600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YInCu2
_chemical_formula_sum 'Y4 In4 Cu8'
_cell_volume 293.26262054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Y Y2 1 0.50000000 0.50000000 0.50000000 1.0
Y Y3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.712334689877842,
1.9179102520601343,
4.697901489999998
],
[
0,
0,
0
],
[
1.3561673449389215,
0.9589551260300667,
2.348950744999999
],
[
4.068502034816764,
2.8768653780902014,
7.046852234999998
]
] |
[
[
4.068502034816766,
0,
2.3489507449999993
],
[
1.3561673449389207,
3.8358205041202686,
2.348950745
],
[
0,
0,
4.697901489999999
]
] |
[
39,
49,
29,
29
] |
[
1,
1,
1
] | -0.323646
| 0
| 0.024966
| 225
| 225
|
[
"Y",
"In",
"Cu"
] |
mp-1225527
|
mp-1225527
|
Eu2(ZnNi)5
|
# generated using pymatgen
data_Eu2(ZnNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99184700
_cell_length_b 5.33534300
_cell_length_c 9.02892500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2(ZnNi)5
_chemical_formula_sum 'Eu2 Zn5 Ni5'
_cell_volume 192.29689751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1
Zn Zn2 1 0.50000000 0.00000000 0.00000000 1
Zn Zn3 1 0.50000000 0.74662100 0.25635500 1
Zn Zn4 1 0.50000000 0.25337900 0.74364500 1
Zn Zn5 1 0.50000000 0.25337900 0.25635500 1
Zn Zn6 1 0.50000000 0.74662100 0.74364500 1
Ni Ni7 1 0.00000000 0.50000000 0.34018200 1
Ni Ni8 1 0.00000000 0.00000000 0.83356500 1
Ni Ni9 1 0.00000000 0.00000000 0.16643500 1
Ni Ni10 1 0.00000000 0.50000000 0.65981800 1
Ni Ni11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2(ZnNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99184700
_cell_length_b 5.33534300
_cell_length_c 9.02892500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2(ZnNi)5
_chemical_formula_sum 'Eu2 Zn5 Ni5'
_cell_volume 192.29689751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.74662100 0.25635500 1.0
Zn Zn4 1 0.50000000 0.25337900 0.74364500 1.0
Zn Zn5 1 0.50000000 0.25337900 0.25635500 1.0
Zn Zn6 1 0.50000000 0.74662100 0.74364500 1.0
Ni Ni7 1 0.00000000 0.50000000 0.34018200 1.0
Ni Ni8 1 0.00000000 0.00000000 0.83356500 1.0
Ni Ni9 1 0.00000000 0.00000000 0.16643500 1.0
Ni Ni10 1 0.00000000 0.50000000 0.65981800 1.0
Ni Ni11 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.6334776818258092e-16,
2.6676715,
1.6334776818258092e-16
],
[
0,
0,
4.5144625
],
[
1.9959235,
0,
1.222150662808991e-16
],
[
1.9959234999999997,
3.983479126003,
2.314610068375
],
[
1.9959235,
1.3518638739970001,
6.714314931624999
],
[
1.9959235,
1.3518638739970001,
2.314610068375
],
[
1.9959234999999997,
3.983479126003,
6.714314931625
],
[
-1.6334776818258092e-16,
2.6676715,
3.07147776435
],
[
0,
0,
7.526195867624999
],
[
0,
0,
1.5027291323749998
],
[
-1.6334776818258092e-16,
2.6676715,
5.95744723565
],
[
1.9959234999999997,
2.6676715,
4.5144625
]
] |
[
[
3.991847,
0,
2.444301325617982e-16
],
[
-3.2669553636516184e-16,
5.335343,
3.2669553636516184e-16
],
[
0,
0,
9.028925
]
] |
[
63,
63,
30,
30,
30,
30,
30,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.286963
| 0
| 0
| 47
| 47
|
[
"Eu",
"Ni",
"Zn"
] |
mp-1223935
|
mp-1223935
|
Ho2Si3Pd
|
# generated using pymatgen
data_Ho2Si3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00236900
_cell_length_b 4.11914655
_cell_length_c 7.05896235
_cell_angle_alpha 89.99305637
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Si3Pd
_chemical_formula_sum 'Ho2 Si3 Pd1'
_cell_volume 116.37648401
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99995000 0.99171900 1
Ho Ho1 1 0.00000000 0.49994800 0.50608800 1
Si Si2 1 0.50000000 0.49995800 0.83596100 1
Si Si3 1 0.50000000 0.49998700 0.16772500 1
Si Si4 1 0.50000000 0.99995000 0.66659100 1
Pd Pd5 1 0.50000000 0.00000700 0.33191600 1
|
# generated using pymatgen
data_Ho2Si3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00236900
_cell_length_b 4.11914655
_cell_length_c 7.05896235
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Si3Pd
_chemical_formula_sum 'Ho2 Si3 Pd1'
_cell_volume 116.37648482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99171900 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50608800 1.0
Si Si2 1 0.50000000 0.50000000 0.83596100 1.0
Si Si3 1 0.50000000 0.50000000 0.16772500 1.0
Si Si4 1 0.50000000 0.00000000 0.66659100 1.0
Pd Pd5 1 0.50000000 0.00000000 0.33191600 1.0
|
[
[
-2.5221236878262465e-16,
4.118940562425423,
7.001006253916522
],
[
-1.260993743168515e-16,
2.0593590642566784,
3.572705709876941
],
[
2.0011845,
2.059400255721876,
5.9012668021504515
],
[
2.0011845,
2.0595197109709487,
1.184214051712539
],
[
2.0011844999999995,
4.118940562425423,
4.705939942985721
],
[
2.0011845,
0.000028834025638259872,
2.3429825508569726
]
] |
[
[
4.002369,
0,
2.4507441924282966e-16
],
[
-2.5222498003162625e-16,
4.1191465197514106,
0.0004991960966763173
],
[
0,
0,
7.05896235
]
] |
[
67,
67,
14,
14,
14,
46
] |
[
1,
1,
1
] | -0.836974
| 0
| 0.04528
| 25
| 25
|
[
"Ho",
"Pd",
"Si"
] |
mp-9958
|
mp-9958
|
Ti2GeC
|
# generated using pymatgen
data_Ti2GeC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08635986
_cell_length_b 3.08635986
_cell_length_c 13.04986700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999693
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2GeC
_chemical_formula_sum 'Ti4 Ge2 C2'
_cell_volume 107.65392136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.58887100 1
Ti Ti1 1 0.33333300 0.66666700 0.41112900 1
Ti Ti2 1 0.33333300 0.66666700 0.08887100 1
Ti Ti3 1 0.66666700 0.33333300 0.91112900 1
Ge Ge4 1 0.66666700 0.33333300 0.25000000 1
Ge Ge5 1 0.33333300 0.66666700 0.75000000 1
C C6 1 0.00000000 0.00000000 0.50000000 1
C C7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti2GeC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08635986
_cell_length_b 3.08635986
_cell_length_c 13.04986700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2GeC
_chemical_formula_sum 'Ti4 Ge2 C2'
_cell_volume 107.65391825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.58887100 1.0
Ti Ti1 1 0.33333333 0.66666667 0.41112900 1.0
Ti Ti2 1 0.33333333 0.66666667 0.08887100 1.0
Ti Ti3 1 0.66666667 0.33333333 0.91112900 1.0
Ge Ge4 1 0.66666667 0.33333333 0.25000000 1.0
Ge Ge5 1 0.33333333 0.66666667 0.75000000 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.1440344966467414e-15,
1.7819106684250352,
5.365178769843
],
[
1.5431800016082309,
0.8909553342125174,
7.684688230157
],
[
1.5431800016082309,
0.8909553342125174,
11.890112269843002
],
[
1.1440344966467414e-15,
1.7819106684250352,
1.1597547301570008
],
[
1.1440344966467414e-15,
1.7819106684250352,
9.787400250000001
],
[
1.5431800016082309,
0.8909553342125174,
3.2624667500000006
],
[
0,
0,
6.5249335
],
[
0,
0,
0
]
] |
[
[
3.08636000321646,
0,
8.742946325183898e-16
],
[
-1.5431800016082284,
2.6728660026375524,
1.8898503617829365e-16
],
[
0,
0,
13.049867
]
] |
[
22,
22,
22,
22,
32,
32,
6,
6
] |
[
1,
1,
1
] | -0.809401
| 0
| 0
| 194
| 194
|
[
"Ti",
"Ge",
"C"
] |
mp-7611
|
mp-7611
|
Li2CaGeO4
|
# generated using pymatgen
data_Li2CaGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99718008
_cell_length_b 4.99718008
_cell_length_c 4.99718008
_cell_angle_alpha 117.84450563
_cell_angle_beta 117.84450563
_cell_angle_gamma 93.77581814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CaGeO4
_chemical_formula_sum 'Li2 Ca1 Ge1 O4'
_cell_volume 90.90020995
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.94085700 0.34829300 0.00000000 1
O O5 1 0.34829300 0.94085700 0.00000000 1
O O6 1 0.65170700 0.65170700 0.59256300 1
O O7 1 0.05914300 0.05914300 0.40743700 1
|
# generated using pymatgen
data_Li2CaGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15909600
_cell_length_b 5.15909600
_cell_length_c 6.83042400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CaGeO4
_chemical_formula_sum 'Li4 Ca2 Ge2 O8'
_cell_volume 181.80041966
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Li Li1 1 0.50000000 0.00000000 0.25000000 1.0
Li Li2 1 0.50000000 0.00000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.75000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.29628200 0.29628200 0.35542500 1.0
O O9 1 0.70371800 0.70371800 0.35542500 1.0
O O10 1 0.70371800 0.29628200 0.64457500 1.0
O O11 1 0.79628200 0.20371800 0.14457500 1.0
O O12 1 0.79628200 0.79628200 0.85542500 1.0
O O13 1 0.20371800 0.20371800 0.85542500 1.0
O O14 1 0.20371800 0.79628200 0.14457500 1.0
O O15 1 0.29628200 0.70371800 0.64457500 1.0
|
[
[
1.5059226392035274,
1.029189459663461,
2.4985900400069
],
[
0.0991691761791591,
3.0875683789903836,
-0.16453907354913289
],
[
-1.4067534630243683,
2.0583789193269224,
2.334050966443966
],
[
0,
0,
0
],
[
-0.9799247677942926,
1.4338379378982637,
4.587016243436457
],
[
-2.647107685921436,
3.8732804298023407,
1.4308673633460214
],
[
1.6338985617783686,
0.24348152560934364,
-0.6748885028906831
],
[
0.7847187812713101,
2.6829157839977427,
1.6591577954539047
]
] |
[
[
4.418598741431423,
0,
-2.3340509664301656
],
[
-2.8135069260487366,
4.116757838653845,
-0.32907814711206745
],
[
0,
0,
4.99718008
]
] |
[
3,
3,
20,
32,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.604261
| 4.3747
| 0
| 121
| 121
|
[
"Ca",
"Ge",
"Li",
"O"
] |
mp-510696
|
mp-510696
|
Cs4Sn2Au7
|
# generated using pymatgen
data_Cs4Sn2Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86849178
_cell_length_b 10.86849178
_cell_length_c 10.86849208
_cell_angle_alpha 37.71051429
_cell_angle_beta 37.71051429
_cell_angle_gamma 37.71051429
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4Sn2Au7
_chemical_formula_sum 'Cs4 Sn2 Au7'
_cell_volume 430.94281462
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81318100 0.81318100 0.81318100 1
Cs Cs1 1 0.68501800 0.68501800 0.68501800 1
Cs Cs2 1 0.31498200 0.31498200 0.31498200 1
Cs Cs3 1 0.18681900 0.18681900 0.18681900 1
Sn Sn4 1 0.44949700 0.44949700 0.44949700 1
Sn Sn5 1 0.55050300 0.55050300 0.55050300 1
Au Au6 1 0.78791000 0.78791000 0.19399400 1
Au Au7 1 0.21209000 0.80600600 0.21209000 1
Au Au8 1 0.78791000 0.19399400 0.78791000 1
Au Au9 1 0.80600600 0.21209000 0.21209000 1
Au Au10 1 0.19399400 0.78791000 0.78791000 1
Au Au11 1 0.00000000 0.00000000 0.00000000 1
Au Au12 1 0.21209000 0.21209000 0.80600600 1
|
# generated using pymatgen
data_Cs4Sn2Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02492605
_cell_length_b 7.02492605
_cell_length_c 30.25009559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4Sn2Au7
_chemical_formula_sum 'Cs12 Sn6 Au21'
_cell_volume 1292.82843768
_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 0.81318100 1.0
Cs Cs1 1 0.00000000 0.00000000 0.68501800 1.0
Cs Cs2 1 0.33333333 0.66666667 0.98164867 1.0
Cs Cs3 1 0.33333333 0.66666667 0.85348567 1.0
Cs Cs4 1 0.66666667 0.33333333 0.14651433 1.0
Cs Cs5 1 0.66666667 0.33333333 0.01835133 1.0
Cs Cs6 1 0.00000000 0.00000000 0.31498200 1.0
Cs Cs7 1 0.00000000 0.00000000 0.18681900 1.0
Cs Cs8 1 0.33333333 0.66666667 0.47984767 1.0
Cs Cs9 1 0.33333333 0.66666667 0.35168467 1.0
Cs Cs10 1 0.66666667 0.33333333 0.64831533 1.0
Cs Cs11 1 0.66666667 0.33333333 0.52015233 1.0
Sn Sn12 1 0.66666667 0.33333333 0.78283033 1.0
Sn Sn13 1 0.66666667 0.33333333 0.88383633 1.0
Sn Sn14 1 0.33333333 0.66666667 0.11616367 1.0
Sn Sn15 1 0.33333333 0.66666667 0.21716967 1.0
Sn Sn16 1 0.00000000 0.00000000 0.44949700 1.0
Sn Sn17 1 0.00000000 0.00000000 0.55050300 1.0
Au Au18 1 0.86463867 0.72927733 0.92327133 1.0
Au Au19 1 0.46869467 0.53130533 0.74339533 1.0
Au Au20 1 0.86463867 0.13536133 0.92327133 1.0
Au Au21 1 0.06261067 0.53130533 0.74339533 1.0
Au Au22 1 0.27072267 0.13536133 0.92327133 1.0
Au Au23 1 0.00000000 0.00000000 0.00000000 1.0
Au Au24 1 0.46869467 0.93738933 0.74339533 1.0
Au Au25 1 0.53130533 0.06261067 0.25660467 1.0
Au Au26 1 0.13536133 0.86463867 0.07672867 1.0
Au Au27 1 0.53130533 0.46869467 0.25660467 1.0
Au Au28 1 0.72927733 0.86463867 0.07672867 1.0
Au Au29 1 0.93738933 0.46869467 0.25660467 1.0
Au Au30 1 0.66666667 0.33333333 0.33333333 1.0
Au Au31 1 0.13536133 0.27072267 0.07672867 1.0
Au Au32 1 0.19797200 0.39594400 0.58993800 1.0
Au Au33 1 0.80202800 0.19797200 0.41006200 1.0
Au Au34 1 0.19797200 0.80202800 0.58993800 1.0
Au Au35 1 0.39594400 0.19797200 0.41006200 1.0
Au Au36 1 0.60405600 0.80202800 0.58993800 1.0
Au Au37 1 0.33333333 0.66666667 0.66666667 1.0
Au Au38 1 0.80202800 0.60405600 0.41006200 1.0
|
[
[
7.793748179077778,
4.850087018481085,
9.783660946034486
],
[
6.565399081060062,
4.085679460324179,
13.380538287635563
],
[
3.0188732753744576,
1.8786593750409923,
2.0285646531124484
],
[
1.7905241773567402,
1.1142518168840858,
5.625441994713521
],
[
4.308101671400246,
2.680952413480138,
9.121911366622369
],
[
5.276170685034271,
3.2833864218850324,
6.287191574125642
],
[
7.551544032358322,
4.699362211772571,
6.079367421218843
],
[
5.981054908030569,
1.2649766235925994,
10.678106239515172
],
[
3.6032174484039485,
4.699362211772572,
4.7309967012328356
],
[
3.776654440965987,
4.807292887337339,
10.678106239515172
],
[
5.807617915468532,
1.157045948027831,
4.730996701232836
],
[
0,
0,
0
],
[
2.032728324076197,
1.264976623592599,
9.329735519529164
]
] |
[
[
6.647954565888733,
0,
2.2703054303740045
],
[
2.936317790545785,
5.9643388353651705,
2.270305430374004
],
[
0,
0,
10.86849208
]
] |
[
55,
55,
55,
55,
50,
50,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.365201
| 0
| 0
| 166
| 166
|
[
"Au",
"Cs",
"Sn"
] |
mp-5260
|
mp-5260
|
Ho(GeRu)2
|
# generated using pymatgen
data_Ho(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77104613
_cell_length_b 5.77104613
_cell_length_c 5.77104613
_cell_angle_alpha 136.57391775
_cell_angle_beta 136.57391775
_cell_angle_gamma 63.09428642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(GeRu)2
_chemical_formula_sum 'Ho1 Ge2 Ru2'
_cell_volume 89.67587363
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.63005700 0.63005700 0.00000000 1
Ge Ge2 1 0.36994300 0.36994300 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_Ho(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27009200
_cell_length_b 4.27009200
_cell_length_c 9.83628600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(GeRu)2
_chemical_formula_sum 'Ho2 Ge4 Ru4'
_cell_volume 179.35174741
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.86994300 1.0
Ge Ge3 1 0.00000000 0.00000000 0.63005700 1.0
Ge Ge4 1 0.00000000 0.00000000 0.36994300 1.0
Ge Ge5 1 0.50000000 0.50000000 0.13005700 1.0
Ru Ru6 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.103158247974539,
2.467887424702118,
-0.48954234409570263
],
[
1.234886163839851,
1.4490398131543265,
3.101077132813053
],
[
0.519972261343308,
2.9376954283923333,
1.305767394459422
],
[
2.8180721504710817,
0.9792318094641113,
1.3057673942579286
]
] |
[
[
3.967122095034969,
0,
-1.579755670842818
],
[
-0.6290776832205788,
3.916927237856444,
-1.5797556704398314
],
[
0,
0,
5.77104613
]
] |
[
67,
32,
32,
44,
44
] |
[
1,
1,
1
] | -0.643034
| 0
| 0
| 139
| 139
|
[
"Ho",
"Ge",
"Ru"
] |
mp-27891
|
mp-27891
|
Bi2SO2
|
# generated using pymatgen
data_Bi2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87512100
_cell_length_b 3.90866600
_cell_length_c 12.09581900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2SO2
_chemical_formula_sum 'Bi4 S2 O4'
_cell_volume 183.20997201
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.41976600 0.85634700 1
Bi Bi1 1 0.50000000 0.58023400 0.14365300 1
Bi Bi2 1 0.00000000 0.91976600 0.64365300 1
Bi Bi3 1 0.00000000 0.08023400 0.35634700 1
S S4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.00000000 0.44060200 0.74925500 1
O O7 1 0.00000000 0.55939800 0.25074500 1
O O8 1 0.50000000 0.94060200 0.75074500 1
O O9 1 0.50000000 0.05939800 0.24925500 1
|
# generated using pymatgen
data_Bi2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87512100
_cell_length_b 3.90866600
_cell_length_c 12.09581900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2SO2
_chemical_formula_sum 'Bi4 S2 O4'
_cell_volume 183.20997201
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.41976600 0.85634700 1.0
Bi Bi1 1 0.50000000 0.58023400 0.14365300 1.0
Bi Bi2 1 0.00000000 0.91976600 0.64365300 1.0
Bi Bi3 1 0.00000000 0.08023400 0.35634700 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.44060200 0.74925500 1.0
O O7 1 0.00000000 0.55939800 0.25074500 1.0
O O8 1 0.50000000 0.94060200 0.75074500 1.0
O O9 1 0.50000000 0.05939800 0.24925500 1.0
|
[
[
1.9375605,
1.640725092156,
10.358218313193
],
[
1.9375604999999998,
2.2679409078440003,
1.7376006868070004
],
[
-2.2013381926538178e-16,
3.595058092156,
7.785510186807001
],
[
-1.9202946026422638e-17,
0.313607907844,
4.310308813193
],
[
0,
0,
0
],
[
1.9375604999999998,
1.954333,
6.0479095
],
[
-1.0545225746109961e-16,
1.722166056932,
9.062852864845
],
[
-1.338845078307048e-16,
2.186499943068,
3.032966135155
],
[
1.9375604999999998,
3.676499056932,
9.080875635155001
],
[
1.9375605,
0.232166943068,
3.014943364845
]
] |
[
[
3.875121,
0,
2.372827264479345e-16
],
[
-2.3933676529180443e-16,
3.908666,
2.3933676529180443e-16
],
[
0,
0,
12.095819
]
] |
[
83,
83,
83,
83,
16,
16,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.338841
| 0.8559
| 0
| 58
| 58
|
[
"Bi",
"S",
"O"
] |
mp-1542604
|
mp-1542604
|
MnZnF6
|
# generated using pymatgen
data_MnZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40106512
_cell_length_b 5.40106512
_cell_length_c 5.40106532
_cell_angle_alpha 58.29972197
_cell_angle_beta 58.29972197
_cell_angle_gamma 58.29972242
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnF6
_chemical_formula_sum 'Mn1 Zn1 F6'
_cell_volume 107.07161270
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.67274700 0.85312600 0.23572200 1
F F3 1 0.85312600 0.23572200 0.67274700 1
F F4 1 0.76427800 0.32725300 0.14687400 1
F F5 1 0.14687400 0.76427800 0.32725300 1
F F6 1 0.32725300 0.14687400 0.76427800 1
F F7 1 0.23572200 0.67274700 0.85312600 1
|
# generated using pymatgen
data_MnZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26167003
_cell_length_b 5.26167003
_cell_length_c 13.39731434
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnF6
_chemical_formula_sum 'Mn3 Zn3 F18'
_cell_volume 321.21483694
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn2 1 0.33333333 0.66666667 0.66666667 1.0
Zn Zn3 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn4 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.68480967 0.75221533 0.07946833 1.0
F F7 1 0.24778467 0.93259433 0.07946833 1.0
F F8 1 0.59926100 0.01814300 0.25386500 1.0
F F9 1 0.41888200 0.40073900 0.25386500 1.0
F F10 1 0.98185700 0.58111800 0.25386500 1.0
F F11 1 0.06740567 0.31519033 0.07946833 1.0
F F12 1 0.35147633 0.08554867 0.41280167 1.0
F F13 1 0.91445133 0.26592767 0.41280167 1.0
F F14 1 0.26592767 0.35147633 0.58719833 1.0
F F15 1 0.08554867 0.73407233 0.58719833 1.0
F F16 1 0.64852367 0.91445133 0.58719833 1.0
F F17 1 0.73407233 0.64852367 0.41280167 1.0
F F18 1 0.01814300 0.41888200 0.74613500 1.0
F F19 1 0.58111800 0.59926100 0.74613500 1.0
F F20 1 0.93259433 0.68480967 0.92053167 1.0
F F21 1 0.75221533 0.06740567 0.92053167 1.0
F F22 1 0.31519033 0.24778467 0.92053167 1.0
F F23 1 0.40073900 0.98185700 0.74613500 1.0
|
[
[
0,
0,
0
],
[
3.089095620687103,
2.157017431611776,
5.263469075073013
],
[
4.985250269567079,
2.9022540121290548,
5.1983564540913045
],
[
2.4336359986892355,
3.6804153067224563,
4.078289167294021
],
[
2.7136067097819256,
3.297121937194769,
6.910948890466462
],
[
3.7445552426849704,
0.6336195565010959,
6.448648982852006
],
[
1.1929409718071275,
1.4117808510944971,
5.328581696054723
],
[
3.4645845315922803,
1.0169129260287821,
3.6159892596795657
]
] |
[
[
4.595272434741879,
0,
2.562936415073014
],
[
1.5829188066323265,
4.314034863223552,
2.562936415073014
],
[
0,
0,
5.40106532
]
] |
[
25,
30,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.54967
| 2.3922
| 0
| 148
| 148
|
[
"F",
"Mn",
"Zn"
] |
mp-22145
|
mp-22145
|
Sm3(Ge2Ru)2
|
# generated using pymatgen
data_Sm3(Ge2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90995838
_cell_length_b 5.90995838
_cell_length_c 8.31069273
_cell_angle_alpha 72.29271242
_cell_angle_beta 72.29271242
_cell_angle_gamma 43.40198362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(Ge2Ru)2
_chemical_formula_sum 'Sm3 Ge4 Ru2'
_cell_volume 188.46057231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sm Sm1 1 0.38055900 0.38055900 0.69735700 1
Sm Sm2 1 0.61944100 0.61944100 0.30264300 1
Ge Ge3 1 0.71384600 0.71384600 0.91932400 1
Ge Ge4 1 0.28615400 0.28615400 0.08067600 1
Ge Ge5 1 0.09885400 0.09885400 0.59713200 1
Ge Ge6 1 0.90114600 0.90114600 0.40286800 1
Ru Ru7 1 0.68519000 0.68519000 0.63858200 1
Ru Ru8 1 0.31481000 0.31481000 0.36141800 1
|
# generated using pymatgen
data_Sm3(Ge2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98219400
_cell_length_b 4.37056600
_cell_length_c 8.31069273
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.10832177
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(Ge2Ru)2
_chemical_formula_sum 'Sm6 Ge8 Ru4'
_cell_volume 376.92114452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88055900 0.50000000 0.30264300 1.0
Sm Sm2 1 0.61944100 0.00000000 0.69735700 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm4 1 0.38055900 0.00000000 0.30264300 1.0
Sm Sm5 1 0.11944100 0.50000000 0.69735700 1.0
Ge Ge6 1 0.71384600 0.00000000 0.08067600 1.0
Ge Ge7 1 0.78615400 0.50000000 0.91932400 1.0
Ge Ge8 1 0.59885400 0.50000000 0.40286800 1.0
Ge Ge9 1 0.90114600 0.00000000 0.59713200 1.0
Ge Ge10 1 0.21384600 0.50000000 0.08067600 1.0
Ge Ge11 1 0.28615400 0.00000000 0.91932400 1.0
Ge Ge12 1 0.09885400 0.00000000 0.40286800 1.0
Ge Ge13 1 0.40114600 0.50000000 0.59713200 1.0
Ru Ru14 1 0.68519000 0.00000000 0.36141800 1.0
Ru Ru15 1 0.81481000 0.50000000 0.63858200 1.0
Ru Ru16 1 0.18519000 0.50000000 0.36141800 1.0
Ru Ru17 1 0.31481000 0.00000000 0.63858200 1.0
|
[
[
0,
0,
0
],
[
2.1852829997669505,
1.239450033673738,
5.366120077353133
],
[
1.0764251870188427e-15,
3.9490950792846995,
1.1470338143858145
],
[
4.472290292289655e-16,
2.9694458765070184,
6.611473425867012
],
[
2.18528299976695,
2.21909923645142,
-0.09831953412806568
],
[
2.18528299976695,
4.162728235765652,
3.5204295416242224
],
[
4.898343146146124e-16,
1.025816877192788,
2.9927243501147243
],
[
4.57847959596667e-16,
3.2668117740208924,
4.175292381562936
],
[
2.1852829997669505,
1.9217333389375466,
2.337861510176011
]
] |
[
[
4.3705659995339,
0,
2.6761998308957216e-16
],
[
-2.18528299976695,
5.188545112958439,
-1.7975388382610527
],
[
0,
0,
8.31069273
]
] |
[
62,
62,
62,
32,
32,
32,
32,
44,
44
] |
[
1,
1,
1
] | -0.740807
| 0
| 0.011726
| 12
| 12
|
[
"Ge",
"Ru",
"Sm"
] |
mp-867901
|
mp-867901
|
ScTaTc2
|
# generated using pymatgen
data_ScTaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53764705
_cell_length_b 4.53764705
_cell_length_c 4.53764705
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTaTc2
_chemical_formula_sum 'Sc1 Ta1 Tc2'
_cell_volume 66.06586707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ScTaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41720200
_cell_length_b 6.41720200
_cell_length_c 6.41720200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTaTc2
_chemical_formula_sum 'Sc4 Ta4 Tc8'
_cell_volume 264.26346822
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6198117458050114,
1.852486650890892,
4.53764705
],
[
0,
0,
0
],
[
3.9297176187075165,
2.778729976336337,
6.806470575
],
[
1.3099058729025055,
0.9262433254454455,
2.2688235250000006
]
] |
[
[
3.9297176187075173,
0,
2.2688235249999997
],
[
1.3099058729025046,
3.704973301781782,
2.268823525
],
[
0,
0,
4.5376470499999995
]
] |
[
21,
73,
43,
43
] |
[
1,
1,
1
] | -0.32532
| 0
| 0.037916
| 225
| 225
|
[
"Sc",
"Ta",
"Tc"
] |
mp-22470
|
mp-22470
|
La(FeAs3)4
|
# generated using pymatgen
data_La(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24265013
_cell_length_b 7.24265013
_cell_length_c 7.24265013
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(FeAs3)4
_chemical_formula_sum 'La1 Fe4 As12'
_cell_volume 292.46279587
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.50000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
As As5 1 0.15682700 0.81282800 0.65600100 1
As As6 1 0.84317300 0.18717200 0.34399900 1
As As7 1 0.65600100 0.15682700 0.81282800 1
As As8 1 0.49917400 0.65600100 0.84317300 1
As As9 1 0.65600100 0.84317300 0.49917400 1
As As10 1 0.50082600 0.34399900 0.15682700 1
As As11 1 0.34399900 0.84317300 0.18717200 1
As As12 1 0.18717200 0.34399900 0.84317300 1
As As13 1 0.81282800 0.65600100 0.15682700 1
As As14 1 0.34399900 0.15682700 0.50082600 1
As As15 1 0.84317300 0.49917400 0.65600100 1
As As16 1 0.15682700 0.50082600 0.34399900 1
|
# generated using pymatgen
data_La(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36309200
_cell_length_b 8.36309200
_cell_length_c 8.36309200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(FeAs3)4
_chemical_formula_sum 'La2 Fe8 As24'
_cell_volume 584.92559276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
As As10 1 0.00000000 0.15682700 0.65600100 1.0
As As11 1 0.50000000 0.34317300 0.84399900 1.0
As As12 1 0.65600100 0.00000000 0.15682700 1.0
As As13 1 0.34317300 0.15600100 0.50000000 1.0
As As14 1 0.15600100 0.50000000 0.34317300 1.0
As As15 1 0.15682700 0.34399900 0.00000000 1.0
As As16 1 0.84399900 0.50000000 0.34317300 1.0
As As17 1 0.34317300 0.84399900 0.50000000 1.0
As As18 1 0.15682700 0.65600100 0.00000000 1.0
As As19 1 0.34399900 0.00000000 0.15682700 1.0
As As20 1 0.50000000 0.34317300 0.15600100 1.0
As As21 1 0.00000000 0.15682700 0.34399900 1.0
As As22 1 0.50000000 0.65682700 0.15600100 1.0
As As23 1 0.00000000 0.84317300 0.34399900 1.0
As As24 1 0.15600100 0.50000000 0.65682700 1.0
As As25 1 0.84317300 0.65600100 0.00000000 1.0
As As26 1 0.65600100 0.00000000 0.84317300 1.0
As As27 1 0.65682700 0.84399900 0.50000000 1.0
As As28 1 0.34399900 0.00000000 0.84317300 1.0
As As29 1 0.84317300 0.34399900 0.00000000 1.0
As As30 1 0.65682700 0.15600100 0.50000000 1.0
As As31 1 0.84399900 0.50000000 0.65682700 1.0
As As32 1 0.00000000 0.84317300 0.65600100 1.0
As As33 1 0.50000000 0.65682700 0.84399900 1.0
|
[
[
0,
0,
0
],
[
1.7071090072260102,
2.956799533918441,
1.2071083547324029
],
[
6.828436028904044,
6.119631043405084e-18,
1.2071083539296117
],
[
-1.7071090072260113,
2.9567995339184407,
-1.2071083547324029
],
[
3.4142180144520218,
8.988758501161541e-16,
-1.2071083555351945
],
[
1.8135335969544952,
0.9274120010116562,
2.4182049957206404
],
[
1.600684417497526,
4.986187066825228,
-0.003988286255835317
],
[
0.10360444564854579,
2.0342721657368203,
4.8244451339788395
],
[
-1.7042888631460749,
4.806738903111718,
2.410228424262236
],
[
2.245370719858415,
2.03427216573682,
-0.9037475404402127
],
[
5.118506877598096,
1.106860164725165,
0.003988285202570161
],
[
3.310613568803475,
3.8793269021000625,
-2.410228424514034
],
[
-0.6390460142010144,
2.961684166748476,
0.9037475401884135
],
[
4.053264028653035,
2.9519149010884074,
1.510469169276393
],
[
1.1688472945936053,
3.879326902100063,
3.317964249905019
],
[
-0.529801280392594,
4.986187066825228,
-1.5104691698287118
],
[
3.9440192948446144,
0.9274120010116554,
3.9246858792935178
]
] |
[
[
6.828436028904044,
0,
-2.414216711070389
],
[
-3.414218014452023,
5.9135990678368815,
-2.414216709464806
],
[
0,
0,
7.242650130000001
]
] |
[
57,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.404584
| 0
| 0
| 204
| 204
|
[
"As",
"Fe",
"La"
] |
mp-1183788
|
mp-1183788
|
DyHo3
|
# generated using pymatgen
data_DyHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98557800
_cell_length_b 4.98557800
_cell_length_c 4.98557800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHo3
_chemical_formula_sum 'Dy1 Ho3'
_cell_volume 123.92146691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_DyHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98557800
_cell_length_b 4.98557800
_cell_length_c 4.98557800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHo3
_chemical_formula_sum 'Dy1 Ho3'
_cell_volume 123.92146691
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.526393034899866e-16,
2.492789,
2.492789
],
[
2.492789,
0,
2.492789
],
[
2.492789,
2.492789,
3.052786069799732e-16
]
] |
[
[
4.985578,
0,
3.052786069799732e-16
],
[
-3.052786069799732e-16,
4.985578,
3.052786069799732e-16
],
[
0,
0,
4.985578
]
] |
[
66,
67,
67,
67
] |
[
1,
1,
1
] | 0.026368
| 0
| 0.026368
| 221
| 221
|
[
"Dy",
"Ho"
] |
mp-1228752
|
mp-1228752
|
Al4Cu15
|
# generated using pymatgen
data_Al4Cu15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60877000
_cell_length_b 3.60877000
_cell_length_c 18.45622400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4Cu15
_chemical_formula_sum 'Al4 Cu15'
_cell_volume 240.35948237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19104800 1
Al Al1 1 0.00000000 0.00000000 0.39665300 1
Al Al2 1 0.00000000 0.00000000 0.60334700 1
Al Al3 1 0.00000000 0.00000000 0.80895200 1
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.18961600 1
Cu Cu6 1 0.50000000 0.50000000 0.39659900 1
Cu Cu7 1 0.50000000 0.50000000 0.60340100 1
Cu Cu8 1 0.50000000 0.50000000 0.81038400 1
Cu Cu9 1 0.50000000 0.00000000 0.09000100 1
Cu Cu10 1 0.50000000 0.00000000 0.29270000 1
Cu Cu11 1 0.50000000 0.00000000 0.50000000 1
Cu Cu12 1 0.50000000 0.00000000 0.70730000 1
Cu Cu13 1 0.50000000 0.00000000 0.90999900 1
Cu Cu14 1 0.00000000 0.50000000 0.09000100 1
Cu Cu15 1 0.00000000 0.50000000 0.29270000 1
Cu Cu16 1 0.00000000 0.50000000 0.50000000 1
Cu Cu17 1 0.00000000 0.50000000 0.70730000 1
Cu Cu18 1 0.00000000 0.50000000 0.90999900 1
|
# generated using pymatgen
data_Al4Cu15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60877000
_cell_length_b 3.60877000
_cell_length_c 18.45622400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4Cu15
_chemical_formula_sum 'Al4 Cu15'
_cell_volume 240.35948237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19104800 1.0
Al Al1 1 0.00000000 0.00000000 0.39665300 1.0
Al Al2 1 0.00000000 0.00000000 0.60334700 1.0
Al Al3 1 0.00000000 0.00000000 0.80895200 1.0
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.18961600 1.0
Cu Cu6 1 0.50000000 0.50000000 0.39659900 1.0
Cu Cu7 1 0.50000000 0.50000000 0.60340100 1.0
Cu Cu8 1 0.50000000 0.50000000 0.81038400 1.0
Cu Cu9 1 0.50000000 0.00000000 0.09000100 1.0
Cu Cu10 1 0.50000000 0.00000000 0.29270000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu12 1 0.50000000 0.00000000 0.70730000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.90999900 1.0
Cu Cu14 1 0.00000000 0.50000000 0.09000100 1.0
Cu Cu15 1 0.00000000 0.50000000 0.29270000 1.0
Cu Cu16 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu17 1 0.00000000 0.50000000 0.70730000 1.0
Cu Cu18 1 0.00000000 0.50000000 0.90999900 1.0
|
[
[
0,
0,
3.526024682752
],
[
0,
0,
7.320716618271999
],
[
0,
0,
11.135507381727999
],
[
0,
0,
14.930199317247999
],
[
1.804385,
1.804385,
2.209734314679497e-16
],
[
1.804385,
1.804385,
3.499595369984
],
[
1.804385,
1.804385,
7.319719982175999
],
[
1.804385,
1.804385,
11.136504017823999
],
[
1.804385,
1.804385,
14.956628630015999
],
[
1.804385,
0,
1.6610786162239999
],
[
1.804385,
0,
5.4021367648
],
[
1.804385,
0,
9.228112
],
[
1.804385,
0,
13.0540872352
],
[
1.804385,
0,
16.795145383776
],
[
-1.1048671573397484e-16,
1.804385,
1.6610786162239999
],
[
-1.1048671573397484e-16,
1.804385,
5.4021367648
],
[
-1.1048671573397484e-16,
1.804385,
9.228112
],
[
-1.1048671573397484e-16,
1.804385,
13.0540872352
],
[
-1.1048671573397484e-16,
1.804385,
16.795145383776
]
] |
[
[
3.60877,
0,
2.209734314679497e-16
],
[
-2.209734314679497e-16,
3.60877,
2.209734314679497e-16
],
[
0,
0,
18.456224
]
] |
[
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.097782
| 0
| 0.061745
| 123
| 123
|
[
"Al",
"Cu"
] |
mp-181
|
mp-181
|
KGa3
|
# generated using pymatgen
data_KGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73039600
_cell_length_b 8.73039600
_cell_length_c 8.73039600
_cell_angle_alpha 137.28592338
_cell_angle_beta 137.28592338
_cell_angle_gamma 61.99841936
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGa3
_chemical_formula_sum 'K3 Ga9'
_cell_volume 302.59360999
_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 0.12666200 0.62666200 0.50000000 1
K K1 1 0.37333800 0.87333800 0.50000000 1
K K2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.77816900 0.57233000 0.79416200 1
Ga Ga4 1 0.01599300 0.22183100 0.79416200 1
Ga Ga5 1 0.69777400 0.39237700 0.30539700 1
Ga Ga6 1 0.60762300 0.91302100 0.30539700 1
Ga Ga7 1 0.60762300 0.30222600 0.69460300 1
Ga Ga8 1 0.08697900 0.39237700 0.69460300 1
Ga Ga9 1 0.77816900 0.98400700 0.20583800 1
Ga Ga10 1 0.42767000 0.22183100 0.20583800 1
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_KGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35884600
_cell_length_b 6.35884600
_cell_length_c 14.96694399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGa3
_chemical_formula_sum 'K6 Ga18'
_cell_volume 605.18721898
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.50000000 0.87333800 1.0
K K1 1 0.00000000 0.50000000 0.62666200 1.0
K K2 1 0.00000000 0.00000000 0.00000000 1.0
K K3 1 0.50000000 0.00000000 0.37333800 1.0
K K4 1 0.50000000 0.00000000 0.12666200 1.0
K K5 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.29416150 0.72183150 1.0
Ga Ga7 1 0.79416150 0.00000000 0.77816850 1.0
Ga Ga8 1 0.30539700 0.00000000 0.60762300 1.0
Ga Ga9 1 0.50000000 0.80539700 0.89237700 1.0
Ga Ga10 1 0.50000000 0.19460300 0.89237700 1.0
Ga Ga11 1 0.69460300 0.00000000 0.60762300 1.0
Ga Ga12 1 0.50000000 0.70583850 0.72183150 1.0
Ga Ga13 1 0.20583850 0.00000000 0.77816850 1.0
Ga Ga14 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga15 1 0.00000000 0.79416150 0.22183150 1.0
Ga Ga16 1 0.29416150 0.50000000 0.27816850 1.0
Ga Ga17 1 0.80539700 0.50000000 0.10762300 1.0
Ga Ga18 1 0.00000000 0.30539700 0.39237700 1.0
Ga Ga19 1 0.00000000 0.69460300 0.39237700 1.0
Ga Ga20 1 0.19460300 0.50000000 0.10762300 1.0
Ga Ga21 1 0.00000000 0.20583850 0.22183150 1.0
Ga Ga22 1 0.70583850 0.50000000 0.27816850 1.0
Ga Ga23 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0.1826524337453099,
3.6675637126221723,
0.467104756502986
],
[
1.4201387312556306,
5.1112445906310295,
3.631780552698241
],
[
0,
0,
0
],
[
3.7174058919373225,
5.7589392147061815,
0.7762738278264261
],
[
-0.10616168776733341,
1.29827454981264,
3.322602750899459
],
[
3.777032295934337,
2.2964016437370547,
4.32669017692682
],
[
3.3247765953114436,
1.7687894121726693,
-0.2277961375468214
],
[
2.7716830242065744,
5.343485038024159,
-1.6422543383395092
],
[
0.15979611230203913,
2.2963957911981856,
5.741135548602941
],
[
4.090191723131094,
3.3495894233394736,
1.7296234557673076
],
[
2.331862133746356,
1.2982804023515095,
2.369265952128853
],
[
2.508323261100229,
2.9262694344177342,
-2.3157553454668163
]
] |
[
[
5.922178618299747,
0,
-2.3157553456016755
],
[
-0.905532096099289,
5.852538868835468,
-2.3157553453319566
],
[
0,
0,
8.730396
]
] |
[
19,
19,
19,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.177859
| 0.6231
| 0
| 119
| 119
|
[
"Ga",
"K"
] |
mp-1189524
|
mp-1189524
|
Tb6IrBr10
|
# generated using pymatgen
data_Tb6IrBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41247200
_cell_length_b 9.23073061
_cell_length_c 9.23417746
_cell_angle_alpha 108.49766618
_cell_angle_beta 97.20642097
_cell_angle_gamma 105.89478688
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6IrBr10
_chemical_formula_sum 'Tb6 Ir1 Br10'
_cell_volume 560.44069788
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97678600 0.30250200 0.09729400 1
Tb Tb1 1 0.02321400 0.69749800 0.90270600 1
Tb Tb2 1 0.63103900 0.85740700 0.81688900 1
Tb Tb3 1 0.36896100 0.14259300 0.18311100 1
Tb Tb4 1 0.12455500 0.04381300 0.75148300 1
Tb Tb5 1 0.87544500 0.95618700 0.24851700 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
Br Br7 1 0.55054700 0.17786700 0.91513200 1
Br Br8 1 0.44945300 0.82213300 0.08486800 1
Br Br9 1 0.74314100 0.91494900 0.54015600 1
Br Br10 1 0.25685900 0.08505100 0.45984400 1
Br Br11 1 0.08825000 0.37046200 0.82713700 1
Br Br12 1 0.91175000 0.62953800 0.17286300 1
Br Br13 1 0.20301600 0.73542200 0.64439500 1
Br Br14 1 0.79698400 0.26457800 0.35560500 1
Br Br15 1 0.63582500 0.53627600 0.72289400 1
Br Br16 1 0.36417500 0.46372400 0.27710600 1
|
# generated using pymatgen
data_Tb6IrBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41247200
_cell_length_b 9.23073061
_cell_length_c 9.23417746
_cell_angle_alpha 108.49766618
_cell_angle_beta 97.20642097
_cell_angle_gamma 105.89478688
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6IrBr10
_chemical_formula_sum 'Tb6 Ir1 Br10'
_cell_volume 560.44069765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97678600 0.30250200 0.09729400 1.0
Tb Tb1 1 0.02321400 0.69749800 0.90270600 1.0
Tb Tb2 1 0.63103900 0.85740700 0.81688900 1.0
Tb Tb3 1 0.36896100 0.14259300 0.18311100 1.0
Tb Tb4 1 0.12455500 0.04381300 0.75148300 1.0
Tb Tb5 1 0.87544500 0.95618700 0.24851700 1.0
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1.0
Br Br7 1 0.55054700 0.17786700 0.91513200 1.0
Br Br8 1 0.44945300 0.82213300 0.08486800 1.0
Br Br9 1 0.74314100 0.91494900 0.54015600 1.0
Br Br10 1 0.25685900 0.08505100 0.45984400 1.0
Br Br11 1 0.08825000 0.37046200 0.82713700 1.0
Br Br12 1 0.91175000 0.62953800 0.17286300 1.0
Br Br13 1 0.20301600 0.73542200 0.64439500 1.0
Br Br14 1 0.79698400 0.26457800 0.35560500 1.0
Br Br15 1 0.63582500 0.53627600 0.72289400 1.0
Br Br16 1 0.36417500 0.46372400 0.27710600 1.0
|
[
[
6.300362575855615,
2.49655362612828,
-0.8957440696229845
],
[
-1.8649104489779622,
5.75646164692208,
6.271471069030028
],
[
2.138295927515674,
7.0761930662202905,
4.445524571295551
],
[
2.2971561993619787,
1.17682220683007,
0.9302024281114918
],
[
0.7881005341649919,
0.3615893581581554,
6.695198881263412
],
[
3.6473515927126607,
7.8914259148922055,
-1.3194718818563695
],
[
0,
0,
0
],
[
3.529578829732666,
1.4679390675716484,
7.4176625803412275
],
[
0.9058732971449871,
6.785076205478712,
-2.041935580934185
],
[
2.794750495404817,
7.551088071062154,
1.617367192041958
],
[
1.640701631472836,
0.7019272019882062,
3.7583598073650846
],
[
-0.4321975210884592,
3.057428544084783,
6.470936304788553
],
[
4.867649647966111,
5.195586728965578,
-1.0952093053815095
],
[
-0.6533411441446877,
6.069448998137243,
3.6079278644104185
],
[
5.0887932710223405,
2.183566274913118,
1.767799134996625
],
[
3.1107017361008324,
4.425894018570355,
4.513571143131555
],
[
1.3247503907768206,
3.8271212544800055,
0.8621558562754885
]
] |
[
[
7.353918284537185,
0,
-0.9298532223602131
],
[
-2.9184661576595325,
8.25301527305036,
-2.9285972382327436
],
[
0,
0,
9.23417746
]
] |
[
65,
65,
65,
65,
65,
65,
77,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.960878
| 0
| 0
| 2
| 2
|
[
"Br",
"Ir",
"Tb"
] |
mp-1068243
|
mp-1068243
|
Lu2InNi2
|
# generated using pymatgen
data_Lu2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30096032
_cell_length_b 7.30096032
_cell_length_c 3.56185400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.11917327
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2InNi2
_chemical_formula_sum 'Lu2 In1 Ni2'
_cell_volume 97.44700656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35947600 0.64052400 0.50000000 1
Lu Lu1 1 0.64052400 0.35947600 0.50000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.19781800 0.80218200 0.00000000 1
Ni Ni4 1 0.80218200 0.19781800 0.00000000 1
|
# generated using pymatgen
data_Lu2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88755800
_cell_length_b 14.07490601
_cell_length_c 3.56185400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2InNi2
_chemical_formula_sum 'Lu4 In2 Ni4'
_cell_volume 194.89401333
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.14052400 0.50000000 1.0
Lu Lu1 1 0.00000000 0.35947600 0.50000000 1.0
Lu Lu2 1 0.00000000 0.64052400 0.50000000 1.0
Lu Lu3 1 0.50000000 0.85947600 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.30218200 0.00000000 1.0
Ni Ni7 1 0.00000000 0.19781800 0.00000000 1.0
Ni Ni8 1 0.00000000 0.80218200 0.00000000 1.0
Ni Ni9 1 0.50000000 0.69781800 0.00000000 1.0
|
[
[
1.7809270000000004,
2.4002020834411937,
1.3889727204046778
],
[
1.7809270000000001,
1.3470456128843051,
4.876979425646053
],
[
0,
0,
0
],
[
4.833975921485308e-16,
3.005974651533781,
3.5821726558415072
],
[
1.1920579729243256e-16,
0.741273044791718,
2.683779490209224
]
] |
[
[
3.561854,
0,
2.1810065500650982e-16
],
[
6.026033894409631e-16,
3.747247696325498,
-1.0350081739492694
],
[
0,
0,
7.30096032
]
] |
[
71,
71,
49,
28,
28
] |
[
1,
1,
1
] | -0.558321
| 0
| 0
| 65
| 65
|
[
"In",
"Lu",
"Ni"
] |
mvc-13150
|
mvc-13150
|
Ca(FeO2)2
|
# generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29518075
_cell_length_b 6.29518075
_cell_length_c 6.29518075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeO2)2
_chemical_formula_sum 'Ca2 Fe4 O8'
_cell_volume 176.40448223
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.62500000 0.62500000 0.12500000 1
Fe Fe3 1 0.62500000 0.12500000 0.62500000 1
Fe Fe4 1 0.62500000 0.62500000 0.62500000 1
Fe Fe5 1 0.12500000 0.62500000 0.62500000 1
O O6 1 0.85750400 0.42748800 0.85750400 1
O O7 1 0.85750400 0.85750400 0.85750400 1
O O8 1 0.42748800 0.85750400 0.85750400 1
O O9 1 0.39249600 0.39249600 0.82251200 1
O O10 1 0.82251200 0.39249600 0.39249600 1
O O11 1 0.39249600 0.39249600 0.39249600 1
O O12 1 0.85750400 0.85750400 0.42748800 1
O O13 1 0.39249600 0.82251200 0.39249600 1
|
# generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90272999
_cell_length_b 8.90272999
_cell_length_c 8.90272999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(FeO2)2
_chemical_formula_sum 'Ca8 Fe16 O32'
_cell_volume 705.61792754
_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
Ca Ca0 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca4 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca6 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca7 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.12500000 0.87500000 0.87500000 1.0
Fe Fe9 1 0.37500000 0.37500000 0.12500000 1.0
Fe Fe10 1 0.12500000 0.12500000 0.12500000 1.0
Fe Fe11 1 0.37500000 0.62500000 0.87500000 1.0
Fe Fe12 1 0.12500000 0.37500000 0.37500000 1.0
Fe Fe13 1 0.37500000 0.87500000 0.62500000 1.0
Fe Fe14 1 0.12500000 0.62500000 0.62500000 1.0
Fe Fe15 1 0.37500000 0.12500000 0.37500000 1.0
Fe Fe16 1 0.62500000 0.87500000 0.37500000 1.0
Fe Fe17 1 0.87500000 0.37500000 0.62500000 1.0
Fe Fe18 1 0.62500000 0.12500000 0.62500000 1.0
Fe Fe19 1 0.87500000 0.62500000 0.37500000 1.0
Fe Fe20 1 0.62500000 0.37500000 0.87500000 1.0
Fe Fe21 1 0.87500000 0.87500000 0.12500000 1.0
Fe Fe22 1 0.62500000 0.62500000 0.12500000 1.0
Fe Fe23 1 0.87500000 0.12500000 0.87500000 1.0
O O24 1 0.14249600 0.14249600 0.35750400 1.0
O O25 1 0.35750400 0.35750400 0.35750400 1.0
O O26 1 0.14249600 0.35750400 0.14249600 1.0
O O27 1 0.39249600 0.60750400 0.10750400 1.0
O O28 1 0.10750400 0.89249600 0.10750400 1.0
O O29 1 0.39249600 0.39249600 0.89249600 1.0
O O30 1 0.35750400 0.14249600 0.14249600 1.0
O O31 1 0.10750400 0.10750400 0.89249600 1.0
O O32 1 0.14249600 0.64249600 0.85750400 1.0
O O33 1 0.35750400 0.85750400 0.85750400 1.0
O O34 1 0.14249600 0.85750400 0.64249600 1.0
O O35 1 0.39249600 0.10750400 0.60750400 1.0
O O36 1 0.10750400 0.39249600 0.60750400 1.0
O O37 1 0.39249600 0.89249600 0.39249600 1.0
O O38 1 0.35750400 0.64249600 0.64249600 1.0
O O39 1 0.10750400 0.60750400 0.39249600 1.0
O O40 1 0.64249600 0.14249600 0.85750400 1.0
O O41 1 0.85750400 0.35750400 0.85750400 1.0
O O42 1 0.64249600 0.35750400 0.64249600 1.0
O O43 1 0.89249600 0.60750400 0.60750400 1.0
O O44 1 0.60750400 0.89249600 0.60750400 1.0
O O45 1 0.89249600 0.39249600 0.39249600 1.0
O O46 1 0.85750400 0.14249600 0.64249600 1.0
O O47 1 0.60750400 0.10750400 0.39249600 1.0
O O48 1 0.64249600 0.64249600 0.35750400 1.0
O O49 1 0.85750400 0.85750400 0.35750400 1.0
O O50 1 0.64249600 0.85750400 0.14249600 1.0
O O51 1 0.89249600 0.10750400 0.10750400 1.0
O O52 1 0.60750400 0.39249600 0.10750400 1.0
O O53 1 0.89249600 0.89249600 0.89249600 1.0
O O54 1 0.85750400 0.64249600 0.14249600 1.0
O O55 1 0.60750400 0.60750400 0.89249600 1.0
|
[
[
5.451786450914773,
3.8549951690227786,
9.442771125
],
[
0,
0,
0
],
[
3.634524300609848,
4.497494363859908,
6.29518075
],
[
2.725893225457386,
1.9274975845113902,
4.7213855625
],
[
5.451786450914774,
1.9274975845113902,
6.295180750000001
],
[
2.725893225457386,
1.9274975845113897,
7.868975937499998
],
[
1.0358103494794024,
0.732428522140094,
1.7940761523039988
],
[
3.380165751955971,
0.732428522140094,
3.1475903749999996
],
[
1.0358103494794024,
0.732428522140094,
4.501104597696
],
[
3.6345243006098493,
0.9122871767460209,
6.295180749999999
],
[
4.415976101435372,
3.1225666468826865,
4.941666527304001
],
[
2.0716206989588035,
3.122566646882685,
6.295180749999998
],
[
1.8172621503049244,
2.942707992276759,
3.147590374999999
],
[
4.415976101435371,
3.122566646882685,
7.648694972695999
]
] |
[
[
5.451786450914775,
0,
3.147590375000001
],
[
1.8172621503049238,
5.139993558697038,
3.1475903750000005
],
[
0,
0,
6.295180749999999
]
] |
[
20,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.144339
| 1.7762
| 0.04432
| 227
| 227
|
[
"Ca",
"Fe",
"O"
] |
mp-1517108
|
mp-1517108
|
BaSmEuWO6
|
# generated using pymatgen
data_BaSmEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97959426
_cell_length_b 6.05614623
_cell_length_c 8.44476698
_cell_angle_alpha 89.87132774
_cell_angle_beta 90.37395630
_cell_angle_gamma 89.81294459
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSmEuWO6
_chemical_formula_sum 'Ba2 Sm2 Eu2 W2 O12'
_cell_volume 305.80392745
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98966506 0.03900226 0.24794801 1
Ba Ba1 1 0.01033494 0.96099774 0.75205199 1
Sm Sm2 1 0.00000000 0.50000000 0.00000000 1
Sm Sm3 1 0.50000000 -0.00000000 0.50000000 1
Eu Eu4 1 0.51116517 0.54595401 0.24473645 1
Eu Eu5 1 0.48883483 0.45404599 0.75526355 1
W W6 1 0.50000000 -0.00000000 0.00000000 1
W W7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.23173275 0.20272140 0.96329666 1
O O9 1 0.27534775 0.69124488 0.54478956 1
O O10 1 0.76826725 0.79727860 0.03670334 1
O O11 1 0.72465225 0.30875512 0.45521044 1
O O12 1 0.31400462 0.72004862 0.95464855 1
O O13 1 0.19968721 0.23739107 0.54550543 1
O O14 1 0.68599538 0.27995138 0.04535145 1
O O15 1 0.80031279 0.76260893 0.45449457 1
O O16 1 0.43436586 0.97237154 0.22785222 1
O O17 1 0.09285481 0.49687045 0.26949827 1
O O18 1 0.56563414 0.02762846 0.77214778 1
O O19 1 0.90714519 0.50312955 0.73050173 1
|
# generated using pymatgen
data_BaSmEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97959426
_cell_length_b 6.05614623
_cell_length_c 8.44476698
_cell_angle_alpha 90.12867226
_cell_angle_beta 90.37395630
_cell_angle_gamma 90.18705541
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSmEuWO6
_chemical_formula_sum 'Ba2 Sm2 Eu2 W2 O12'
_cell_volume 305.80392752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01033494 0.03900226 0.75205199 1.0
Ba Ba1 1 0.98966506 0.96099774 0.24794801 1.0
Sm Sm2 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu4 1 0.48883483 0.54595401 0.75526355 1.0
Eu Eu5 1 0.51116517 0.45404599 0.24473645 1.0
W W6 1 0.50000000 0.00000000 0.00000000 1.0
W W7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.76826725 0.20272140 0.03670334 1.0
O O9 1 0.72465225 0.69124488 0.45521044 1.0
O O10 1 0.23173275 0.79727860 0.96329666 1.0
O O11 1 0.27534775 0.30875512 0.54478956 1.0
O O12 1 0.68599538 0.72004862 0.04535145 1.0
O O13 1 0.80031279 0.23739107 0.45449457 1.0
O O14 1 0.31400462 0.27995138 0.95464855 1.0
O O15 1 0.19968721 0.76260893 0.54550543 1.0
O O16 1 0.56563414 0.97237154 0.77214778 1.0
O O17 1 0.90714519 0.49687045 0.73050173 1.0
O O18 1 0.43436586 0.02762846 0.22785222 1.0
O O19 1 0.09285481 0.50312955 0.26949827 1.0
|
[
[
5.918444085528918,
0.2362015240559205,
2.0557698137452305
],
[
0.08088366787408083,
5.819896867573706,
6.363570621503617
],
[
0.009930427225261171,
3.028049195814813,
0.006800303389769974
],
[
2.989733449476238,
0,
4.202869914234654
],
[
3.0673383270417043,
3.3063512018647447,
2.0542182770253414
],
[
2.9319894263612944,
2.7497471897648813,
6.365122158223506
],
[
2.989733449476238,
0,
-0.01951357576534665
],
[
0.009930427225261171,
3.028049195814813,
4.229183793389771
],
[
1.3896645282476354,
1.227700744488906,
8.128529091210611
],
[
1.6601614707773906,
4.1862470059902135,
4.599276198775094
],
[
4.609663225155363,
4.8283976471407195,
0.29081134403823633
],
[
4.339166282625608,
1.8698513856394121,
3.8200642364737534
],
[
1.8918810122472705,
4.360685289477132,
8.059322944801572
],
[
1.1987378518282956,
1.437663677214236,
4.602101682267334
],
[
4.107446741155729,
1.6954131021524945,
0.3600174904472751
],
[
4.800589901574703,
4.61843471441539,
3.8172387529815124
],
[
2.6165884115327955,
5.888777719460423,
1.9204316844968714
],
[
0.565090534491737,
3.0090963330932885,
2.278983972533724
],
[
3.382739341870203,
0.16732067216920346,
6.498908750751975
],
[
5.434237218911262,
3.0470020585363375,
6.140356462715123
]
] |
[
[
5.979466898952476,
0,
-0.0390271515306933
],
[
0.019860854450522342,
6.056098391629626,
0.013600606779539948
],
[
0,
0,
8.44476698
]
] |
[
56,
56,
62,
62,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.065884
| 0.0483
| 0.039494
| 2
| 2
|
[
"Ba",
"Eu",
"O",
"Sm",
"W"
] |
mp-1303200
|
mp-1303200
|
NaNi2O3
|
# generated using pymatgen
data_NaNi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18701882
_cell_length_b 5.35856824
_cell_length_c 5.18695177
_cell_angle_alpha 79.27708568
_cell_angle_beta 118.00447448
_cell_angle_gamma 79.27530466
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi2O3
_chemical_formula_sum 'Na2 Ni4 O6'
_cell_volume 118.69154421
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83173400 0.49999700 0.16826200 1
Na Na1 1 0.17126000 0.50000400 0.82873400 1
Ni Ni2 1 0.50311900 0.50000400 0.49689900 1
Ni Ni3 1 0.66549300 0.99999700 0.33451300 1
Ni Ni4 1 0.99888000 0.99999800 0.00111400 1
Ni Ni5 1 0.33224300 0.00000700 0.66778400 1
O O6 1 0.29917700 0.23494700 0.28663600 1
O O7 1 0.71337000 0.76500300 0.70087800 1
O O8 1 0.91285100 0.21347700 0.61514900 1
O O9 1 0.61466100 0.20742800 0.92756100 1
O O10 1 0.07236900 0.79262800 0.38531000 1
O O11 1 0.38484500 0.78650900 0.08716000 1
|
# generated using pymatgen
data_NaNi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34264262
_cell_length_b 8.89243699
_cell_length_c 5.35856824
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.18049457
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi2O3
_chemical_formula_sum 'Na4 Ni8 O12'
_cell_volume 237.38308846
_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 0.83173400 0.00000000 1.0
Na Na1 1 0.00000000 0.17126100 0.00000000 1.0
Na Na2 1 0.50000000 0.33173400 0.00000000 1.0
Na Na3 1 0.50000000 0.67126100 0.00000000 1.0
Ni Ni4 1 0.00000000 0.50310800 0.00000000 1.0
Ni Ni5 1 0.00000000 0.66548800 0.50000000 1.0
Ni Ni6 1 0.00000000 0.99888100 0.50000000 1.0
Ni Ni7 1 0.00000000 0.33222750 0.50000000 1.0
Ni Ni8 1 0.50000000 0.00310800 0.00000000 1.0
Ni Ni9 1 0.50000000 0.16548800 0.50000000 1.0
Ni Ni10 1 0.50000000 0.49888100 0.50000000 1.0
Ni Ni11 1 0.50000000 0.83222750 0.50000000 1.0
O O12 1 0.79290850 0.50626850 0.26505000 1.0
O O13 1 0.20709150 0.50626850 0.73495000 1.0
O O14 1 0.26400200 0.64884900 0.28652000 1.0
O O15 1 0.27111300 0.34354800 0.29256900 1.0
O O16 1 0.72888700 0.34354800 0.70743100 1.0
O O17 1 0.73599800 0.64884900 0.71348000 1.0
O O18 1 0.29290850 0.00626850 0.26505000 1.0
O O19 1 0.70709150 0.00626850 0.73495000 1.0
O O20 1 0.76400200 0.14884900 0.28652000 1.0
O O21 1 0.77111300 0.84354800 0.29256900 1.0
O O22 1 0.22888700 0.84354800 0.70743100 1.0
O O23 1 0.23599800 0.14884900 0.71348000 1.0
|
[
[
3.7910215205946463,
0.7312943751285326,
1.7140798627053164
],
[
-1.332918676768936,
3.601814507599869,
1.7141571553354518
],
[
1.2415736529707573,
2.1596049239102864,
1.7140772799508144
],
[
2.5013001898097804,
1.4538486129213415,
-0.9651854981733954
],
[
5.087742532716478,
0.0048416275445035545,
-0.9652362503016276
],
[
-0.08410326363870652,
2.902299289208686,
4.393365840552952
],
[
0.7618294759260023,
1.2457672826267487,
3.534179966688618
],
[
1.7701964004045545,
3.0461312658314736,
-0.10573981506401833
],
[
3.0150079108104424,
2.6735389069780555,
2.739835787824133
],
[
0.6638024041590901,
4.031332932501674,
2.7585753296609856
],
[
-0.6567057615328505,
1.6746207443200176,
0.6695068564508577
],
[
1.7293478730972034,
0.3788117206273722,
0.6884167690811934
]
] |
[
[
5.096415503354886,
0,
-0.9652529493340805
],
[
-2.66156667383442,
4.3461647616724655,
-0.9650820532144622
],
[
0,
0,
5.358568240000001
]
] |
[
11,
11,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.262891
| 0
| 0.035091
| 5
| 5
|
[
"Na",
"Ni",
"O"
] |
mp-1210529
|
mp-1210529
|
Na3ErBr6
|
# generated using pymatgen
data_Na3ErBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71672400
_cell_length_b 7.40003800
_cell_length_c 13.11827848
_cell_angle_alpha 55.77005416
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ErBr6
_chemical_formula_sum 'Na6 Er2 Br12'
_cell_volume 619.35156323
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
Na Na2 1 0.44084300 0.24288700 0.74363200 1
Na Na3 1 0.55915700 0.75711300 0.25636800 1
Na Na4 1 0.94084300 0.75711300 0.75636800 1
Na Na5 1 0.05915700 0.24288700 0.24363200 1
Er Er6 1 0.00000000 0.00000000 0.00000000 1
Er Er7 1 0.50000000 0.00000000 0.50000000 1
Br Br8 1 0.69671400 0.90585500 0.92265200 1
Br Br9 1 0.30328600 0.09414500 0.07734800 1
Br Br10 1 0.19671400 0.09414500 0.57734800 1
Br Br11 1 0.80328600 0.90585500 0.42265200 1
Br Br12 1 0.06236600 0.37018400 0.76090800 1
Br Br13 1 0.93763400 0.62981600 0.23909200 1
Br Br14 1 0.56236600 0.62981600 0.73909200 1
Br Br15 1 0.43763400 0.37018400 0.26090800 1
Br Br16 1 0.17899500 0.75103800 0.93727100 1
Br Br17 1 0.82100500 0.24896200 0.06272900 1
Br Br18 1 0.67899500 0.24896200 0.56272900 1
Br Br19 1 0.32100500 0.75103800 0.43727100 1
|
# generated using pymatgen
data_Na3ErBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40003800
_cell_length_b 7.71672400
_cell_length_c 13.11827848
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.22994584
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3ErBr6
_chemical_formula_sum 'Na6 Er2 Br12'
_cell_volume 619.35156305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Na Na2 1 0.75711300 0.55915700 0.74363200 1.0
Na Na3 1 0.24288700 0.44084300 0.25636800 1.0
Na Na4 1 0.24288700 0.05915700 0.75636800 1.0
Na Na5 1 0.75711300 0.94084300 0.24363200 1.0
Er Er6 1 0.00000000 0.00000000 0.00000000 1.0
Er Er7 1 0.00000000 0.50000000 0.50000000 1.0
Br Br8 1 0.09414500 0.30328600 0.92265200 1.0
Br Br9 1 0.90585500 0.69671400 0.07734800 1.0
Br Br10 1 0.90585500 0.80328600 0.57734800 1.0
Br Br11 1 0.09414500 0.19671400 0.42265200 1.0
Br Br12 1 0.62981600 0.93763400 0.76090800 1.0
Br Br13 1 0.37018400 0.06236600 0.23909200 1.0
Br Br14 1 0.37018400 0.43763400 0.73909200 1.0
Br Br15 1 0.62981600 0.56236600 0.26090800 1.0
Br Br16 1 0.24896200 0.82100500 0.93727100 1.0
Br Br17 1 0.75103800 0.17899500 0.06272900 1.0
Br Br18 1 0.75103800 0.32100500 0.56272900 1.0
Br Br19 1 0.24896200 0.67899500 0.43727100 1.0
|
[
[
-4.72513067325178e-16,
7.716724,
5.4230189726019855
],
[
3.700012194775679,
3.8583619999999996,
0.007096398541399059
],
[
7.3002646607558175,
3.4018637583319995,
2.794578519921376
],
[
0.09975972879554054,
4.314860241668,
8.065652222365392
],
[
3.799771923571222,
7.260225758331999,
2.649729648304805
],
[
3.600252465980138,
0.45649824166799996,
8.210501093981962
],
[
0,
0,
0
],
[
3.700012194775679,
3.8583619999999996,
5.430115371143383
],
[
6.130972006914028,
5.376349644936001,
0.850678174718314
],
[
1.2690523826373312,
2.340374355064,
10.009552567568454
],
[
4.969064577413012,
1.5179876449360001,
4.593629993507867
],
[
2.4309598121383473,
6.198736355063999,
6.2666007487789
],
[
0.9700839972750668,
0.481261208984,
2.5950614665498852
],
[
6.429940392276293,
7.235462791016,
8.265169275736882
],
[
2.729928197500613,
4.3396232089839994,
2.8350539045934986
],
[
4.670096192050747,
3.377100791016,
8.02517683769327
],
[
5.093503387547706,
1.38125501238,
0.6901301442319635
],
[
2.3065210020036524,
6.335468987619999,
10.170100598054804
],
[
6.0065331967793325,
5.239617012379999,
4.754178023994219
],
[
1.3934911927720257,
2.47710698762,
6.106052718292549
]
] |
[
[
7.40002438955136,
0,
0.014192797082797505
],
[
-4.72513067325178e-16,
7.716724,
4.72513067325178e-16
],
[
0,
0,
10.84603794520397
]
] |
[
11,
11,
11,
11,
11,
11,
68,
68,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.013411
| 4.5156
| 0
| 14
| 14
|
[
"Br",
"Er",
"Na"
] |
mp-780243
|
mp-780243
|
Li5Ti2Cu3O10
|
# generated using pymatgen
data_Li5Ti2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09967400
_cell_length_b 5.55360832
_cell_length_c 7.64847608
_cell_angle_alpha 103.22959594
_cell_angle_beta 103.31965343
_cell_angle_gamma 105.81998837
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Ti2Cu3O10
_chemical_formula_sum 'Li5 Ti2 Cu3 O10'
_cell_volume 192.71405577
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20896900 0.88724900 0.38428000 1
Li Li1 1 0.40654300 0.30647500 0.79838400 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Li Li3 1 0.59345700 0.69352500 0.20161600 1
Li Li4 1 0.79103100 0.11275100 0.61572000 1
Ti Ti5 1 0.09564700 0.69548700 0.69403900 1
Ti Ti6 1 0.90435300 0.30451300 0.30596100 1
Cu Cu7 1 0.00000000 0.50000000 0.00000000 1
Cu Cu8 1 0.69776000 0.88830600 0.90022300 1
Cu Cu9 1 0.30224000 0.11169400 0.09977700 1
O O10 1 0.05836800 0.03223300 0.84085900 1
O O11 1 0.35296800 0.67452900 0.93265700 1
O O12 1 0.12861300 0.32888900 0.54513000 1
O O13 1 0.21639800 0.52631200 0.24523900 1
O O14 1 0.45748200 0.87851000 0.66560700 1
O O15 1 0.54251800 0.12149000 0.33439300 1
O O16 1 0.78360200 0.47368800 0.75476100 1
O O17 1 0.87138700 0.67111100 0.45487000 1
O O18 1 0.64703200 0.32547100 0.06734300 1
O O19 1 0.94163200 0.96776700 0.15914100 1
|
# generated using pymatgen
data_Li5Ti2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09967400
_cell_length_b 5.55360832
_cell_length_c 7.64847608
_cell_angle_alpha 103.22959594
_cell_angle_beta 103.31965343
_cell_angle_gamma 105.81998837
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Ti2Cu3O10
_chemical_formula_sum 'Li5 Ti2 Cu3 O10'
_cell_volume 192.71405574
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20896900 0.88724900 0.38428000 1.0
Li Li1 1 0.40654300 0.30647500 0.79838400 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.59345700 0.69352500 0.20161600 1.0
Li Li4 1 0.79103100 0.11275100 0.61572000 1.0
Ti Ti5 1 0.09564700 0.69548700 0.69403900 1.0
Ti Ti6 1 0.90435300 0.30451300 0.30596100 1.0
Cu Cu7 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.69776000 0.88830600 0.90022300 1.0
Cu Cu9 1 0.30224000 0.11169400 0.09977700 1.0
O O10 1 0.05836800 0.03223300 0.84085900 1.0
O O11 1 0.35296800 0.67452900 0.93265700 1.0
O O12 1 0.12861300 0.32888900 0.54513000 1.0
O O13 1 0.21639800 0.52631200 0.24523900 1.0
O O14 1 0.45748200 0.87851000 0.66560700 1.0
O O15 1 0.54251800 0.12149000 0.33439300 1.0
O O16 1 0.78360200 0.47368800 0.75476100 1.0
O O17 1 0.87138700 0.67111100 0.45487000 1.0
O O18 1 0.64703200 0.32547100 0.06734300 1.0
O O19 1 0.94163200 0.96776700 0.15914100 1.0
|
[
[
-0.610399774937661,
4.504889604366108,
1.5659811291008352
],
[
1.4484165415608603,
1.5560863314561109,
5.239262599843497
],
[
1.5528670590204863,
2.5386839570211452,
2.6013155508887262
],
[
1.6573175764801127,
3.5212815825861794,
-0.03663149806604455
],
[
3.7161338929786343,
0.5724783096761823,
3.6366499726766173
],
[
-0.8167036662350454,
3.53124337843353,
4.312027894000094
],
[
3.922437784276018,
1.5461245356087598,
0.8906032077773578
],
[
-0.9283790822746986,
2.5386839570211452,
-0.6354820130826335
],
[
1.8132591969820397,
4.510256382251251,
4.936544178831587
],
[
1.292474921058933,
0.5671115317910396,
0.2660869229458641
],
[
0.22980186363231403,
0.16365879997332514,
6.321747513287656
],
[
0.4991637480260174,
3.4248319016910322,
5.861407281853574
],
[
0.027573683960308647,
1.669890455881455,
3.6003027140019883
],
[
0.0966393018676687,
2.672279661575426,
0.9525391185807346
],
[
0.6390702792857167,
4.4605184861652925,
3.436837723845042
],
[
2.4666638387552555,
0.6168494278769979,
1.7657933779324098
],
[
3.0090948161733047,
2.4050882524668644,
4.250091983196717
],
[
3.078160434080664,
3.4074774581608356,
1.6023283877754635
],
[
2.6065703700149556,
1.6525360123512585,
-0.6587761800761224
],
[
2.875932254408659,
4.913709114068966,
-1.1191164115102037
]
] |
[
[
4.96249228259037,
0,
-1.174880952057281
],
[
-1.8567581645493971,
5.0773679140422905,
-1.270964026165267
],
[
0,
0,
7.64847608
]
] |
[
3,
3,
3,
3,
3,
22,
22,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.212031
| 0.2004
| 0.055817
| 2
| 2
|
[
"Cu",
"Li",
"O",
"Ti"
] |
mp-12856
|
mp-12856
|
Pr(AlSi)2
|
# generated using pymatgen
data_Pr(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25210479
_cell_length_b 4.25210479
_cell_length_c 6.86230200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001235
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AlSi)2
_chemical_formula_sum 'Pr1 Al2 Si2'
_cell_volume 107.45047085
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.35997900 1
Al Al2 1 0.33333300 0.66666700 0.64002100 1
Si Si3 1 0.66666700 0.33333300 0.72906800 1
Si Si4 1 0.33333300 0.66666700 0.27093200 1
|
# generated using pymatgen
data_Pr(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25210479
_cell_length_b 4.25210479
_cell_length_c 6.86230200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(AlSi)2
_chemical_formula_sum 'Pr1 Al2 Si2'
_cell_volume 107.45048404
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.35997900 1.0
Al Al2 1 0.33333333 0.66666667 0.64002100 1.0
Si Si3 1 0.66666667 0.33333333 0.72906800 1.0
Si Si4 1 0.33333333 0.66666667 0.27093200 1.0
|
[
[
0,
0,
0
],
[
2.1271488288348054e-16,
2.4549539978845463,
4.392017388342
],
[
2.1260519981293946,
1.2274769989422731,
2.470284611658001
],
[
2.1271488288348054e-16,
2.4549539978845463,
1.8592172054640002
],
[
2.1260519981293946,
1.2274769989422731,
5.003084794536001
]
] |
[
[
4.252103996258789,
0,
1.2045230293824295e-15
],
[
-2.126051998129395,
3.682430996826819,
2.603663260356315e-16
],
[
0,
0,
6.862302
]
] |
[
59,
13,
13,
14,
14
] |
[
1,
1,
1
] | -0.362399
| 0
| 0
| 164
| 164
|
[
"Al",
"Pr",
"Si"
] |
mp-1113717
|
mp-1113717
|
Rb2AgMoCl6
|
# generated using pymatgen
data_Rb2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36299543
_cell_length_b 7.36299543
_cell_length_c 7.36299543
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgMoCl6
_chemical_formula_sum 'Rb2 Ag1 Mo1 Cl6'
_cell_volume 282.25951784
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76278400 0.23721600 0.23721600 1
Cl Cl5 1 0.23721600 0.23721600 0.76278400 1
Cl Cl6 1 0.23721600 0.76278400 0.76278400 1
Cl Cl7 1 0.23721600 0.76278400 0.23721600 1
Cl Cl8 1 0.76278400 0.23721600 0.76278400 1
Cl Cl9 1 0.76278400 0.76278400 0.23721600 1
|
# generated using pymatgen
data_Rb2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41284800
_cell_length_b 10.41284800
_cell_length_c 10.41284800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgMoCl6
_chemical_formula_sum 'Rb8 Ag4 Mo4 Cl24'
_cell_volume 1129.03807034
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23721600 0.00000000 1.0
Cl Cl17 1 0.73721600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76278400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73721600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26278400 1.0
Cl Cl21 1 0.76278400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73721600 0.50000000 1.0
Cl Cl23 1 0.73721600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26278400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23721600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76278400 1.0
Cl Cl27 1 0.76278400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23721600 0.50000000 1.0
Cl Cl29 1 0.23721600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76278400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23721600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76278400 1.0
Cl Cl33 1 0.26278400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73721600 0.00000000 1.0
Cl Cl35 1 0.23721600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26278400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73721600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26278400 1.0
Cl Cl39 1 0.26278400 0.50000000 0.00000000 1.0
|
[
[
2.1255136967762436,
1.5029651484953712,
3.6814977150000012
],
[
6.376541090328727,
4.508895445486105,
11.044493145
],
[
4.251027393552485,
3.0059302969907384,
7.362995430000002
],
[
0,
0,
0
],
[
3.13392541096519,
4.585751071319565,
5.428118038922881
],
[
2.0168234283778936,
1.42610952266191,
7.362995430000001
],
[
5.368129376139782,
1.4261095226619107,
9.29787282107712
],
[
3.1339254109651895,
4.585751071319565,
9.29787282107712
],
[
5.368129376139783,
1.4261095226619114,
5.428118038922881
],
[
6.485231358727077,
4.585751071319566,
7.362995430000001
]
] |
[
[
6.376541090328727,
0,
3.6814977149999994
],
[
2.1255136967762422,
6.0118605939814715,
3.681497715000001
],
[
0,
0,
7.36299543
]
] |
[
37,
37,
47,
42,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.597563
| 1.0256
| 0.022125
| 225
| 225
|
[
"Ag",
"Cl",
"Mo",
"Rb"
] |
mp-14304
|
mp-14304
|
Lu2MgS4
|
# generated using pymatgen
data_Lu2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77414974
_cell_length_b 7.77414974
_cell_length_c 7.77414974
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgS4
_chemical_formula_sum 'Lu4 Mg2 S8'
_cell_volume 332.23371824
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.62500000 0.12500000 1
Lu Lu1 1 0.12500000 0.12500000 0.12500000 1
Lu Lu2 1 0.62500000 0.12500000 0.12500000 1
Lu Lu3 1 0.12500000 0.12500000 0.62500000 1
Mg Mg4 1 0.75000000 0.75000000 0.75000000 1
Mg Mg5 1 0.50000000 0.50000000 0.50000000 1
S S6 1 0.36904000 0.36904000 0.89287900 1
S S7 1 0.88096000 0.35712100 0.88096000 1
S S8 1 0.88096000 0.88096000 0.35712100 1
S S9 1 0.36904000 0.36904000 0.36904000 1
S S10 1 0.36904000 0.89287900 0.36904000 1
S S11 1 0.35712100 0.88096000 0.88096000 1
S S12 1 0.88096000 0.88096000 0.88096000 1
S S13 1 0.89287900 0.36904000 0.36904000 1
|
# generated using pymatgen
data_Lu2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99430800
_cell_length_b 10.99430800
_cell_length_c 10.99430800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2MgS4
_chemical_formula_sum 'Lu16 Mg8 S32'
_cell_volume 1328.93487234
_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
Lu Lu0 1 0.37500000 0.37500000 0.62500000 1.0
Lu Lu1 1 0.12500000 0.12500000 0.62500000 1.0
Lu Lu2 1 0.37500000 0.12500000 0.87500000 1.0
Lu Lu3 1 0.12500000 0.37500000 0.87500000 1.0
Lu Lu4 1 0.37500000 0.87500000 0.12500000 1.0
Lu Lu5 1 0.12500000 0.62500000 0.12500000 1.0
Lu Lu6 1 0.37500000 0.62500000 0.37500000 1.0
Lu Lu7 1 0.12500000 0.87500000 0.37500000 1.0
Lu Lu8 1 0.87500000 0.37500000 0.12500000 1.0
Lu Lu9 1 0.62500000 0.12500000 0.12500000 1.0
Lu Lu10 1 0.87500000 0.12500000 0.37500000 1.0
Lu Lu11 1 0.62500000 0.37500000 0.37500000 1.0
Lu Lu12 1 0.87500000 0.87500000 0.62500000 1.0
Lu Lu13 1 0.62500000 0.62500000 0.62500000 1.0
Lu Lu14 1 0.87500000 0.62500000 0.87500000 1.0
Lu Lu15 1 0.62500000 0.87500000 0.87500000 1.0
Mg Mg16 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg17 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg18 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg19 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg20 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg21 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg22 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg23 1 0.00000000 0.00000000 0.00000000 1.0
S S24 1 0.36904033 0.63095967 0.13095967 1.0
S S25 1 0.11904033 0.11904033 0.38095967 1.0
S S26 1 0.38095967 0.11904033 0.11904033 1.0
S S27 1 0.36904033 0.36904033 0.86904033 1.0
S S28 1 0.13095967 0.13095967 0.86904033 1.0
S S29 1 0.11904033 0.38095967 0.11904033 1.0
S S30 1 0.38095967 0.38095967 0.38095967 1.0
S S31 1 0.13095967 0.86904033 0.13095967 1.0
S S32 1 0.36904033 0.13095967 0.63095967 1.0
S S33 1 0.11904033 0.61904033 0.88095967 1.0
S S34 1 0.38095967 0.61904033 0.61904033 1.0
S S35 1 0.36904033 0.86904033 0.36904033 1.0
S S36 1 0.13095967 0.63095967 0.36904033 1.0
S S37 1 0.11904033 0.88095967 0.61904033 1.0
S S38 1 0.38095967 0.88095967 0.88095967 1.0
S S39 1 0.13095967 0.36904033 0.63095967 1.0
S S40 1 0.86904033 0.63095967 0.63095967 1.0
S S41 1 0.61904033 0.11904033 0.88095967 1.0
S S42 1 0.88095967 0.11904033 0.61904033 1.0
S S43 1 0.86904033 0.36904033 0.36904033 1.0
S S44 1 0.63095967 0.13095967 0.36904033 1.0
S S45 1 0.61904033 0.38095967 0.61904033 1.0
S S46 1 0.88095967 0.38095967 0.88095967 1.0
S S47 1 0.63095967 0.86904033 0.63095967 1.0
S S48 1 0.86904033 0.13095967 0.13095967 1.0
S S49 1 0.61904033 0.61904033 0.38095967 1.0
S S50 1 0.88095967 0.61904033 0.11904033 1.0
S S51 1 0.86904033 0.86904033 0.86904033 1.0
S S52 1 0.63095967 0.63095967 0.86904033 1.0
S S53 1 0.61904033 0.88095967 0.11904033 1.0
S S54 1 0.88095967 0.88095967 0.38095967 1.0
S S55 1 0.63095967 0.36904033 0.13095967 1.0
|
[
[
7.8547130289415525,
5.5541208470389,
13.604762044999998
],
[
4.488407445109458,
5.5541208470389,
11.661224609999998
],
[
7.854713028941552,
5.5541208470389,
9.717687174999998
],
[
6.732611167664189,
2.380337505873814,
11.661224609999998
],
[
2.2442037225547273,
1.5868916705825449,
3.8870748699999997
],
[
4.488407445109457,
3.1737833411650853,
7.774149739999999
],
[
4.488402956702014,
0.6799576905778918,
7.7741497399999995
],
[
1.0686067771428263,
0.7556143378645844,
1.8508734571740695
],
[
2.2442082109621726,
4.080717321169739,
3.887074869999999
],
[
2.137200089063319,
4.005060673883046,
7.774149739999999
],
[
5.66400439052136,
4.005060673883046,
9.810351152825929
],
[
1.0686067771428263,
0.7556143378645844,
5.923276282825928
],
[
4.595411078600866,
0.7556143378645851,
3.8870748699999984
],
[
5.66400439052136,
4.005060673883046,
5.737948327174068
]
] |
[
[
6.7326111676641895,
0,
3.8870748699999993
],
[
2.244203722554728,
6.347566682330171,
3.887074869999999
],
[
0,
0,
7.7741497399999995
]
] |
[
71,
71,
71,
71,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.182664
| 2.1437
| 0
| 227
| 227
|
[
"Lu",
"Mg",
"S"
] |
mp-30922
|
mp-30922
|
Ho6CoBi2
|
# generated using pymatgen
data_Ho6CoBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36219089
_cell_length_b 8.36219089
_cell_length_c 4.07608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000705
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho6CoBi2
_chemical_formula_sum 'Ho6 Co1 Bi2'
_cell_volume 246.83930054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23078300 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.60682600 0.50000000 1
Ho Ho2 1 0.39317400 0.39317400 0.50000000 1
Ho Ho3 1 0.76921700 0.76921700 0.00000000 1
Ho Ho4 1 0.00000000 0.23078300 0.00000000 1
Ho Ho5 1 0.60682600 0.00000000 0.50000000 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
Bi Bi7 1 0.33333300 0.66666700 0.00000000 1
Bi Bi8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Ho6CoBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36219089
_cell_length_b 8.36219089
_cell_length_c 4.07608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho6CoBi2
_chemical_formula_sum 'Ho6 Co1 Bi2'
_cell_volume 246.83931801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23078300 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.60682600 0.50000000 1.0
Ho Ho2 1 0.39317400 0.39317400 0.50000000 1.0
Ho Ho3 1 0.76921700 0.76921700 0.00000000 1.0
Ho Ho4 1 0.00000000 0.23078300 0.00000000 1.0
Ho Ho5 1 0.60682600 0.00000000 0.50000000 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.33333333 0.66666667 0.00000000 1.0
Bi Bi8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
4.076088000000002,
5.570568921622854,
3.216170380351209
],
[
2.0380440000000024,
7.241869227568884,
0.8933002950961266
],
[
2.038044000000002,
4.394554535888716,
-2.5371968837764594
],
[
4.076088000000001,
1.6713003059460294,
7.39726534556291
],
[
2.320554178651343e-32,
4.074089605096088e-17,
1.9298515001668701
],
[
2.0380440000000006,
2.8473146916801686,
1.6438983708423063
],
[
2.038044,
0,
1.2479420305607344e-16
],
[
4.076088000000002,
4.827912818379256,
5.940539910290719e-7
],
[
4.076088000000001,
2.413956409189629,
4.181095742026996
]
] |
[
[
4.076088,
0,
2.4958840611214687e-16
],
[
2.7725993846392514e-15,
7.241869227568884,
-4.181094553919014
],
[
0,
0,
8.36219089
]
] |
[
67,
67,
67,
67,
67,
67,
27,
83,
83
] |
[
1,
1,
1
] | -0.456683
| 0
| 0.029158
| 189
| 189
|
[
"Bi",
"Co",
"Ho"
] |
mp-1206445
|
mp-1206445
|
ReW3
|
# generated using pymatgen
data_ReW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05481200
_cell_length_b 5.05481200
_cell_length_c 5.05481200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReW3
_chemical_formula_sum 'Re2 W6'
_cell_volume 129.15613000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 0.00000000 1
Re Re1 1 0.50000000 0.50000000 0.50000000 1
W W2 1 0.25000000 0.00000000 0.50000000 1
W W3 1 0.75000000 0.00000000 0.50000000 1
W W4 1 0.50000000 0.25000000 0.00000000 1
W W5 1 0.50000000 0.75000000 0.00000000 1
W W6 1 0.00000000 0.50000000 0.25000000 1
W W7 1 0.00000000 0.50000000 0.75000000 1
|
# generated using pymatgen
data_ReW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05481200
_cell_length_b 5.05481200
_cell_length_c 5.05481200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReW3
_chemical_formula_sum 'Re2 W6'
_cell_volume 129.15613000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.00000000 0.00000000 0.00000000 1.0
Re Re1 1 0.50000000 0.50000000 0.50000000 1.0
W W2 1 0.25000000 0.00000000 0.50000000 1.0
W W3 1 0.75000000 0.00000000 0.50000000 1.0
W W4 1 0.50000000 0.25000000 0.00000000 1.0
W W5 1 0.50000000 0.75000000 0.00000000 1.0
W W6 1 0.00000000 0.50000000 0.25000000 1.0
W W7 1 0.00000000 0.50000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.527406,
2.527406,
2.5274060000000005
],
[
1.263703,
0,
2.527406
],
[
3.791109,
0,
2.5274060000000005
],
[
2.527406,
1.263703,
2.3213847510343617e-16
],
[
2.5274059999999996,
3.791109,
3.8689745850572695e-16
],
[
-1.5475898340229078e-16,
2.527406,
1.2637030000000002
],
[
-1.5475898340229078e-16,
2.527406,
3.791109
]
] |
[
[
5.054812,
0,
3.0951796680458156e-16
],
[
-3.0951796680458156e-16,
5.054812,
3.0951796680458156e-16
],
[
0,
0,
5.054812
]
] |
[
75,
75,
74,
74,
74,
74,
74,
74
] |
[
1,
1,
1
] | 0.01915
| 0
| 0.01915
| 223
| 223
|
[
"Re",
"W"
] |
mp-867110
|
mp-867110
|
Sc2CoOs
|
# generated using pymatgen
data_Sc2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50527570
_cell_length_b 4.50527570
_cell_length_c 4.50527570
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CoOs
_chemical_formula_sum 'Sc2 Co1 Os1'
_cell_volume 64.66199818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37142200
_cell_length_b 6.37142200
_cell_length_c 6.37142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CoOs
_chemical_formula_sum 'Sc8 Co4 Os4'
_cell_volume 258.64799236
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Co Co8 1 0.00000000 0.50000000 0.00000000 1.0
Co Co9 1 0.00000000 0.00000000 0.50000000 1.0
Co Co10 1 0.50000000 0.50000000 0.50000000 1.0
Co Co11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.9016832072527197,
2.758906653890076,
6.757913550000001
],
[
1.3005610690842395,
0.9196355512966912,
2.25263785
],
[
2.60112213816848,
1.8392711025933839,
4.5052757
],
[
0,
0,
0
]
] |
[
[
3.9016832072527197,
0,
2.2526378500000006
],
[
1.30056106908424,
3.6785422051867678,
2.2526378500000006
],
[
0,
0,
4.5052757
]
] |
[
21,
21,
27,
76
] |
[
1,
1,
1
] | -0.375641
| 0
| 0
| 225
| 225
|
[
"Sc",
"Co",
"Os"
] |
mp-1211407
|
mp-1211407
|
La3Ni3Bi4
|
# generated using pymatgen
data_La3Ni3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63517221
_cell_length_b 8.63517221
_cell_length_c 8.63517221
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ni3Bi4
_chemical_formula_sum 'La6 Ni6 Bi8'
_cell_volume 495.66826982
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.87500000 0.25000000 1
La La1 1 0.37500000 0.62500000 0.75000000 1
La La2 1 0.87500000 0.25000000 0.12500000 1
La La3 1 0.62500000 0.75000000 0.37500000 1
La La4 1 0.25000000 0.12500000 0.87500000 1
La La5 1 0.75000000 0.37500000 0.62500000 1
Ni Ni6 1 0.62500000 0.37500000 0.25000000 1
Ni Ni7 1 0.87500000 0.12500000 0.75000000 1
Ni Ni8 1 0.37500000 0.25000000 0.62500000 1
Ni Ni9 1 0.12500000 0.75000000 0.87500000 1
Ni Ni10 1 0.25000000 0.62500000 0.37500000 1
Ni Ni11 1 0.75000000 0.87500000 0.12500000 1
Bi Bi12 1 0.34412300 0.34412300 0.34412300 1
Bi Bi13 1 0.15587700 0.50000000 0.00000000 1
Bi Bi14 1 0.00000000 0.15587700 0.50000000 1
Bi Bi15 1 0.84412300 0.84412300 0.84412300 1
Bi Bi16 1 0.50000000 0.00000000 0.15587700 1
Bi Bi17 1 0.65587700 0.50000000 0.00000000 1
Bi Bi18 1 0.50000000 0.00000000 0.65587700 1
Bi Bi19 1 0.00000000 0.65587700 0.50000000 1
|
# generated using pymatgen
data_La3Ni3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97103800
_cell_length_b 9.97103800
_cell_length_c 9.97103800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ni3Bi4
_chemical_formula_sum 'La12 Ni12 Bi16'
_cell_volume 991.33653976
_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 0.37500000 0.50000000 1.0
La La1 1 0.25000000 0.12500000 0.50000000 1.0
La La2 1 0.37500000 0.50000000 0.75000000 1.0
La La3 1 0.12500000 0.50000000 0.25000000 1.0
La La4 1 0.50000000 0.75000000 0.37500000 1.0
La La5 1 0.50000000 0.25000000 0.12500000 1.0
La La6 1 0.25000000 0.87500000 0.00000000 1.0
La La7 1 0.75000000 0.62500000 0.00000000 1.0
La La8 1 0.87500000 0.00000000 0.25000000 1.0
La La9 1 0.62500000 0.00000000 0.75000000 1.0
La La10 1 0.00000000 0.25000000 0.87500000 1.0
La La11 1 0.00000000 0.75000000 0.62500000 1.0
Ni Ni12 1 0.25000000 0.37500000 0.00000000 1.0
Ni Ni13 1 0.75000000 0.12500000 0.00000000 1.0
Ni Ni14 1 0.37500000 0.00000000 0.25000000 1.0
Ni Ni15 1 0.12500000 0.00000000 0.75000000 1.0
Ni Ni16 1 0.00000000 0.25000000 0.37500000 1.0
Ni Ni17 1 0.00000000 0.75000000 0.12500000 1.0
Ni Ni18 1 0.75000000 0.87500000 0.50000000 1.0
Ni Ni19 1 0.25000000 0.62500000 0.50000000 1.0
Ni Ni20 1 0.87500000 0.50000000 0.75000000 1.0
Ni Ni21 1 0.62500000 0.50000000 0.25000000 1.0
Ni Ni22 1 0.50000000 0.75000000 0.87500000 1.0
Ni Ni23 1 0.50000000 0.25000000 0.62500000 1.0
Bi Bi24 1 0.17206150 0.17206150 0.17206150 1.0
Bi Bi25 1 0.82793850 0.32793850 0.17206150 1.0
Bi Bi26 1 0.17206150 0.82793850 0.32793850 1.0
Bi Bi27 1 0.42206150 0.42206150 0.42206150 1.0
Bi Bi28 1 0.32793850 0.17206150 0.82793850 1.0
Bi Bi29 1 0.07793850 0.57793850 0.92206150 1.0
Bi Bi30 1 0.57793850 0.92206150 0.07793850 1.0
Bi Bi31 1 0.92206150 0.07793850 0.57793850 1.0
Bi Bi32 1 0.67206150 0.67206150 0.67206150 1.0
Bi Bi33 1 0.32793850 0.82793850 0.67206150 1.0
Bi Bi34 1 0.67206150 0.32793850 0.82793850 1.0
Bi Bi35 1 0.92206150 0.92206150 0.92206150 1.0
Bi Bi36 1 0.82793850 0.67206150 0.32793850 1.0
Bi Bi37 1 0.57793850 0.07793850 0.42206150 1.0
Bi Bi38 1 0.07793850 0.42206150 0.57793850 1.0
Bi Bi39 1 0.42206150 0.57793850 0.07793850 1.0
|
[
[
3.561826816093601,
4.406617865619837,
3.597988420275
],
[
-1.5264972068972573,
6.169265011867773,
2.1587930527392856
],
[
6.614821229888116,
0.8813235731239678,
3.59798841979643
],
[
3.5618268160936006,
2.6439707193719015,
-0.7195976847249994
],
[
0,
1.7626471462479352,
2.1587930525
],
[
0,
5.287941438743806,
-2.1587930525000005
],
[
5.597156425289944,
0.8813235731239673,
0.7195976832892872
],
[
0.5088324022990858,
2.643970719371903,
-0.7195976842464282
],
[
0.5088324022990858,
4.406617865619838,
3.5979884207535715
],
[
-2.5441620114954286,
6.169265011867773,
-0.7195976837678577
],
[
4.070659218392686,
1.762647146247935,
5.037183788528572
],
[
4.070659218392687,
5.287941438743805,
0.7195976835285699
],
[
1.2690442939707935,
7.050588584991741,
3.868911191941681
],
[
6.105988827589029,
3.52529429249587,
-2.9715613673789725
],
[
1.400807462210946,
4.624318889358628,
0.99052045525436
],
[
-2.8016149244218926,
7.050588584991741,
-3.327065649086891
],
[
3.43613707140729,
5.951563988128983,
-1.887870281731354
],
[
6.105988827589029,
3.52529429249587,
1.3460247376210286
],
[
1.400807462210946,
2.4262696956331125,
5.308106560254361
],
[
3.4361370714072894,
1.0990245968627572,
2.4297158232686464
]
] |
[
[
8.141318436785372,
0,
-2.878390737942856
],
[
-4.070659218392686,
7.050588584991741,
-2.8783907360285723
],
[
0,
0,
8.63517221
]
] |
[
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.643199
| 0
| 0
| 220
| 220
|
[
"Bi",
"La",
"Ni"
] |
mp-20983
|
mp-20983
|
V2InC
|
# generated using pymatgen
data_V2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02496429
_cell_length_b 3.02496429
_cell_length_c 13.60919000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000626
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2InC
_chemical_formula_sum 'V4 In2 C2'
_cell_volume 107.84583686
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.07757400 1
V V1 1 0.33333300 0.66666700 0.42242600 1
V V2 1 0.66666700 0.33333300 0.57757400 1
V V3 1 0.66666700 0.33333300 0.92242600 1
In In4 1 0.33333300 0.66666700 0.75000000 1
In In5 1 0.66666700 0.33333300 0.25000000 1
C C6 1 0.00000000 0.00000000 0.00000000 1
C C7 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_V2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02496429
_cell_length_b 3.02496429
_cell_length_c 13.60919000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2InC
_chemical_formula_sum 'V4 In2 C2'
_cell_volume 107.84584394
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.07757400 1.0
V V1 1 0.33333333 0.66666667 0.42242600 1.0
V V2 1 0.66666667 0.33333333 0.57757400 1.0
V V3 1 0.66666667 0.33333333 0.92242600 1.0
In In4 1 0.33333333 0.66666667 0.75000000 1.0
In In5 1 0.66666667 0.33333333 0.25000000 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
C C7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.5124820018891385,
0.873232001101949,
12.55347069494
],
[
1.5124820018891385,
0.873232001101949,
7.860314305060001
],
[
1.8411331704481034e-16,
1.746464002203898,
5.74887569494
],
[
1.8411331704481034e-16,
1.746464002203898,
1.055719305060001
],
[
1.5124820018891385,
0.873232001101949,
3.4022975000000004
],
[
1.8411331704481034e-16,
1.746464002203898,
10.2068925
],
[
0,
0,
0
],
[
0,
0,
6.804595
]
] |
[
[
3.0249640037782775,
0,
8.5690256136954005e-16
],
[
-1.5124820018891385,
2.6196960033058465,
1.8522564176417727e-16
],
[
0,
0,
13.60919
]
] |
[
23,
23,
23,
23,
49,
49,
6,
6
] |
[
1,
1,
1
] | -0.342889
| 0
| 0.010756
| 194
| 194
|
[
"V",
"In",
"C"
] |
mp-17236
|
mp-17236
|
Ba(Ni2B)6
|
# generated using pymatgen
data_Ba(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11471723
_cell_length_b 6.11471723
_cell_length_c 6.11471688
_cell_angle_alpha 104.60375661
_cell_angle_beta 104.60375661
_cell_angle_gamma 104.60376422
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Ni2B)6
_chemical_formula_sum 'Ba1 Ni12 B6'
_cell_volume 201.55983998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13233300 0.50000000 0.86766700 1
Ni Ni2 1 0.18771500 0.46514800 0.46514800 1
Ni Ni3 1 0.50000000 0.86766700 0.13233300 1
Ni Ni4 1 0.46514800 0.18771500 0.46514800 1
Ni Ni5 1 0.53485200 0.81228500 0.53485200 1
Ni Ni6 1 0.81228500 0.53485200 0.53485200 1
Ni Ni7 1 0.53485200 0.53485200 0.81228500 1
Ni Ni8 1 0.50000000 0.13233300 0.86766700 1
Ni Ni9 1 0.86766700 0.50000000 0.13233300 1
Ni Ni10 1 0.13233300 0.86766700 0.50000000 1
Ni Ni11 1 0.46514800 0.46514800 0.18771500 1
Ni Ni12 1 0.86766700 0.13233300 0.50000000 1
B B13 1 0.76829100 0.76829100 0.35037000 1
B B14 1 0.23170900 0.64963000 0.23170900 1
B B15 1 0.23170900 0.23170900 0.64963000 1
B B16 1 0.64963000 0.23170900 0.23170900 1
B B17 1 0.35037000 0.76829100 0.76829100 1
B B18 1 0.76829100 0.35037000 0.76829100 1
|
# generated using pymatgen
data_Ba(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67646161
_cell_length_b 9.67646161
_cell_length_c 7.45695433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Ni2B)6
_chemical_formula_sum 'Ba3 Ni36 B18'
_cell_volume 604.67953564
_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
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni3 1 0.63233300 0.63233300 0.50000000 1.0
Ni Ni4 1 0.81504467 0.90752233 0.37267033 1.0
Ni Ni5 1 0.00000000 0.36766700 0.50000000 1.0
Ni Ni6 1 0.09247767 0.90752233 0.37267033 1.0
Ni Ni7 1 0.90752233 0.09247767 0.62732967 1.0
Ni Ni8 1 0.18495533 0.09247767 0.62732967 1.0
Ni Ni9 1 0.90752233 0.81504467 0.62732967 1.0
Ni Ni10 1 0.00000000 0.63233300 0.50000000 1.0
Ni Ni11 1 0.36766700 0.36766700 0.50000000 1.0
Ni Ni12 1 0.63233300 0.00000000 0.50000000 1.0
Ni Ni13 1 0.09247767 0.18495533 0.37267033 1.0
Ni Ni14 1 0.36766700 0.00000000 0.50000000 1.0
Ni Ni15 1 0.29899967 0.96566633 0.83333333 1.0
Ni Ni16 1 0.48171133 0.24085567 0.70600367 1.0
Ni Ni17 1 0.66666667 0.70100033 0.83333333 1.0
Ni Ni18 1 0.75914433 0.24085567 0.70600367 1.0
Ni Ni19 1 0.57418900 0.42581100 0.96066300 1.0
Ni Ni20 1 0.85162200 0.42581100 0.96066300 1.0
Ni Ni21 1 0.57418900 0.14837800 0.96066300 1.0
Ni Ni22 1 0.66666667 0.96566633 0.83333333 1.0
Ni Ni23 1 0.03433367 0.70100033 0.83333333 1.0
Ni Ni24 1 0.29899967 0.33333333 0.83333333 1.0
Ni Ni25 1 0.75914433 0.51828867 0.70600367 1.0
Ni Ni26 1 0.03433367 0.33333333 0.83333333 1.0
Ni Ni27 1 0.96566633 0.29899967 0.16666667 1.0
Ni Ni28 1 0.14837800 0.57418900 0.03933700 1.0
Ni Ni29 1 0.33333333 0.03433367 0.16666667 1.0
Ni Ni30 1 0.42581100 0.57418900 0.03933700 1.0
Ni Ni31 1 0.24085567 0.75914433 0.29399633 1.0
Ni Ni32 1 0.51828867 0.75914433 0.29399633 1.0
Ni Ni33 1 0.24085567 0.48171133 0.29399633 1.0
Ni Ni34 1 0.33333333 0.29899967 0.16666667 1.0
Ni Ni35 1 0.70100033 0.03433367 0.16666667 1.0
Ni Ni36 1 0.96566633 0.66666667 0.16666667 1.0
Ni Ni37 1 0.42581100 0.85162200 0.03933700 1.0
Ni Ni38 1 0.70100033 0.66666667 0.16666667 1.0
B B39 1 0.13930700 0.27861400 0.62898400 1.0
B B40 1 0.86069300 0.13930700 0.37101600 1.0
B B41 1 0.86069300 0.72138600 0.37101600 1.0
B B42 1 0.27861400 0.13930700 0.37101600 1.0
B B43 1 0.72138600 0.86069300 0.62898400 1.0
B B44 1 0.13930700 0.86069300 0.62898400 1.0
B B45 1 0.80597367 0.61194733 0.96231733 1.0
B B46 1 0.52735967 0.47264033 0.70434933 1.0
B B47 1 0.52735967 0.05471933 0.70434933 1.0
B B48 1 0.94528067 0.47264033 0.70434933 1.0
B B49 1 0.38805267 0.19402633 0.96231733 1.0
B B50 1 0.80597367 0.19402633 0.96231733 1.0
B B51 1 0.47264033 0.94528067 0.29565067 1.0
B B52 1 0.19402633 0.80597367 0.03768267 1.0
B B53 1 0.19402633 0.38805267 0.03768267 1.0
B B54 1 0.61194733 0.80597367 0.03768267 1.0
B B55 1 0.05471933 0.52735967 0.29565067 1.0
B B56 1 0.47264033 0.52735967 0.29565067 1.0
|
[
[
0,
0,
0
],
[
1.2276835547782505,
4.833557781427886,
-1.2993818483917086
],
[
1.5443896305756393,
4.525038387408015,
1.1935594036916723
],
[
-0.2144083595165257,
2.78537606099338,
4.330657105141679
],
[
3.7394551940817835,
2.9795279139488624,
1.193559403691673
],
[
0.18282206848128385,
2.5912242080378975,
1.8377158530582978
],
[
2.3778876319874285,
1.0457137345787444,
1.8377158530582978
],
[
1.824439424126686,
2.591224208037898,
-0.28643262504230516
],
[
4.136685622079593,
2.78537606099338,
-1.2993818483917086
],
[
2.6945937077848177,
0.7371943405588747,
4.33065710514168
],
[
-0.9478634360198094,
4.833557781427886,
1.5156376283749853
],
[
2.0978378384363814,
2.9795279139488624,
3.317707881792275
],
[
4.870140698582877,
0.7371943405588741,
1.515637628374985
],
[
0.9088269422312262,
1.2907934034334305,
3.2578423516727586
],
[
0.5405420257573609,
4.27995871855333,
2.9732190015988285
],
[
3.0134503203318426,
4.279958718553329,
-0.22656709492278868
],
[
3.8471565790587037,
1.951824420980501,
2.9732190015988293
],
[
0.07512068350436509,
3.618927701006259,
0.05805625515114189
],
[
3.3817352368057065,
1.2907934034334305,
0.058056255151142114
]
] |
[
[
5.91716686783981,
0,
-1.5417208116250147
],
[
-1.9948896052767415,
5.57075212198676,
-1.5417208116250147
],
[
0,
0,
6.11471688
]
] |
[
56,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.311095
| 0
| 0
| 166
| 166
|
[
"B",
"Ba",
"Ni"
] |
mp-570558
|
mp-570558
|
Rb2NbCl6
|
# generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25515689
_cell_length_b 7.25515689
_cell_length_c 7.25515689
_cell_angle_alpha 118.97844984
_cell_angle_beta 118.97844984
_cell_angle_gamma 91.77867529
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbCl6
_chemical_formula_sum 'Rb2 Nb1 Cl6'
_cell_volume 274.06502752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.50000000 1
Rb Rb1 1 0.25000000 0.75000000 0.50000000 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.24077600 0.24077600 0.00000000 1
Cl Cl4 1 0.75922400 0.75922400 0.00000000 1
Cl Cl5 1 0.76528000 0.23472000 0.00000000 1
Cl Cl6 1 0.76528000 0.76528000 0.53056000 1
Cl Cl7 1 0.23472000 0.76528000 0.00000000 1
Cl Cl8 1 0.23472000 0.23472000 0.46944000 1
|
# generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36689200
_cell_length_b 7.36689200
_cell_length_c 10.09985200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NbCl6
_chemical_formula_sum 'Rb4 Nb2 Cl12'
_cell_volume 548.13005540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.00000000 0.75000000 1.0
Rb Rb1 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb3 1 0.50000000 0.00000000 0.25000000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.75922400 1.0
Cl Cl7 1 0.00000000 0.00000000 0.24077600 1.0
Cl Cl8 1 0.26528000 0.73472000 0.50000000 1.0
Cl Cl9 1 0.26528000 0.26528000 0.50000000 1.0
Cl Cl10 1 0.73472000 0.26528000 0.50000000 1.0
Cl Cl11 1 0.23472000 0.23472000 0.00000000 1.0
Cl Cl12 1 0.50000000 0.50000000 0.25922400 1.0
Cl Cl13 1 0.50000000 0.50000000 0.74077600 1.0
Cl Cl14 1 0.76528000 0.23472000 0.00000000 1.0
Cl Cl15 1 0.76528000 0.76528000 0.00000000 1.0
Cl Cl16 1 0.23472000 0.76528000 0.00000000 1.0
Cl Cl17 1 0.73472000 0.73472000 0.50000000 1.0
|
[
[
0.06635235242267234,
4.463869645246484,
-0.1125955155980868
],
[
2.137726018523358,
1.4879565484154944,
3.6275784449565682
],
[
0,
0,
0
],
[
5.349351571489284,
1.4330569036051566,
-1.822335869891946
],
[
-3.145273200543253,
4.518769290056821,
5.337318799250426
],
[
5.374440049333096,
1.3970126441763393,
1.9843866964250128
],
[
2.0070682042712105,
1.397012644176339,
-4.077666148513526e-11
],
[
3.176464024760336,
4.5548135494856385,
-1.984386696598744
],
[
0.19701016667481958,
4.5548135494856385,
3.5149829293992583
]
] |
[
[
6.346825703147402,
0,
-3.514982929532211
],
[
-4.142747332201371,
5.9518261936619785,
-0.22519103110930996
],
[
0,
0,
7.25515689
]
] |
[
37,
37,
41,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.021577
| 0
| 0
| 139
| 139
|
[
"Rb",
"Nb",
"Cl"
] |
mp-1183269
|
mp-1183269
|
AsN(OF3)2
|
# generated using pymatgen
data_AsN(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86262332
_cell_length_b 4.86262332
_cell_length_c 5.71982335
_cell_angle_alpha 85.11624876
_cell_angle_beta 85.11624876
_cell_angle_gamma 98.35850451
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsN(OF3)2
_chemical_formula_sum 'As1 N1 O2 F6'
_cell_volume 132.66958393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 0.00000000 0.00000000 1
N N1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.67022800 0.67022800 0.54294600 1
O O3 1 0.32977200 0.32977200 0.45705400 1
F F4 1 0.28079900 0.28079900 0.95828400 1
F F5 1 0.16986300 0.82990900 0.77931600 1
F F6 1 0.82990900 0.16986300 0.77931600 1
F F7 1 0.17009100 0.83013700 0.22068400 1
F F8 1 0.83013700 0.17009100 0.22068400 1
F F9 1 0.71920100 0.71920100 0.04171600 1
|
# generated using pymatgen
data_AsN(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35734200
_cell_length_b 7.35966201
_cell_length_c 5.71982335
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.48321072
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsN(OF3)2
_chemical_formula_sum 'As2 N2 O4 F12'
_cell_volume 265.33916808
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 0.00000000 0.00000000 1.0
As As1 1 0.50000000 0.50000000 0.00000000 1.0
N N2 1 0.50000000 0.00000000 0.50000000 1.0
N N3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.32977200 0.00000000 0.54294600 1.0
O O5 1 0.67022800 0.00000000 0.45705400 1.0
O O6 1 0.82977200 0.50000000 0.54294600 1.0
O O7 1 0.17022800 0.50000000 0.45705400 1.0
F F8 1 0.71920100 0.00000000 0.95828400 1.0
F F9 1 0.50011400 0.33002300 0.77931600 1.0
F F10 1 0.50011400 0.66997700 0.77931600 1.0
F F11 1 0.49988600 0.33002300 0.22068400 1.0
F F12 1 0.49988600 0.66997700 0.22068400 1.0
F F13 1 0.28079900 0.00000000 0.04171600 1.0
F F14 1 0.21920100 0.50000000 0.95828400 1.0
F F15 1 0.00011400 0.83002300 0.77931600 1.0
F F16 1 0.00011400 0.16997700 0.77931600 1.0
F F17 1 0.99988600 0.83002300 0.22068400 1.0
F F18 1 0.99988600 0.16997700 0.22068400 1.0
F F19 1 0.78079900 0.50000000 0.04171600 1.0
|
[
[
0,
0,
0
],
[
2.050079572837275,
2.393688927751109,
2.445935341986168
],
[
1.352117681787387,
1.578743170164677,
2.8325196020078254
],
[
2.7480414638871626,
3.2086346853375405,
2.0593510819645107
],
[
2.9488385577282816,
3.4430869410550504,
4.885750813771638
],
[
3.8953028868627806,
0.8142898868202276,
4.043479134210841
],
[
0.20579109509698298,
3.974179490833045,
4.043479134210841
],
[
3.8943680505775666,
0.8131983646691732,
0.8483915497614947
],
[
0.20485625881176917,
3.97308796868199,
0.8483915497614949
],
[
1.1513205879462685,
1.3442909144471673,
0.006119870200697659
]
] |
[
[
4.844969468212596,
0,
-0.41397633301383246
],
[
-0.7448103225380456,
4.787377855502218,
-0.41397633301383246
],
[
0,
0,
5.71982335
]
] |
[
33,
7,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.88145
| 2.7607
| 0.011264
| 12
| 12
|
[
"As",
"F",
"N",
"O"
] |
mp-23969
|
mp-23969
|
ZnH2SeO5
|
# generated using pymatgen
data_ZnH2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41962510
_cell_length_b 5.41962510
_cell_length_c 7.75987460
_cell_angle_alpha 73.63835506
_cell_angle_beta 73.63835506
_cell_angle_gamma 98.59556203
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnH2SeO5
_chemical_formula_sum 'Zn2 H4 Se2 O10'
_cell_volume 203.25457270
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.50000000 0.00000000 0.00000000 1
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1
H H2 1 0.96789500 0.86465900 0.20409300 1
H H3 1 0.13534100 0.03210500 0.29590700 1
H H4 1 0.03210500 0.13534100 0.79590700 1
H H5 1 0.86465900 0.96789500 0.70409300 1
Se Se6 1 0.41268100 0.58731900 0.75000000 1
Se Se7 1 0.58731900 0.41268100 0.25000000 1
O O8 1 0.28345500 0.68951400 0.57912500 1
O O9 1 0.31048600 0.71654500 0.92087500 1
O O10 1 0.71654500 0.31048600 0.42087500 1
O O11 1 0.68951400 0.28345500 0.07912500 1
O O12 1 0.31282000 0.25312100 0.84504100 1
O O13 1 0.74687900 0.68718000 0.65495900 1
O O14 1 0.68718000 0.74687900 0.15495900 1
O O15 1 0.25312100 0.31282000 0.34504100 1
O O16 1 0.87672700 0.12327300 0.75000000 1
O O17 1 0.12327300 0.87672700 0.25000000 1
|
# generated using pymatgen
data_ZnH2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06857601
_cell_length_b 8.21733401
_cell_length_c 7.75987460
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.59260520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnH2SeO5
_chemical_formula_sum 'Zn4 H8 Se4 O20'
_cell_volume 406.50914584
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.75000000 0.25000000 0.00000000 1.0
Zn Zn1 1 0.75000000 0.75000000 0.50000000 1.0
Zn Zn2 1 0.25000000 0.75000000 0.00000000 1.0
Zn Zn3 1 0.25000000 0.25000000 0.50000000 1.0
H H4 1 0.91627700 0.94838200 0.79590700 1.0
H H5 1 0.08372300 0.94838200 0.70409300 1.0
H H6 1 0.08372300 0.05161800 0.20409300 1.0
H H7 1 0.91627700 0.05161800 0.29590700 1.0
H H8 1 0.41627700 0.44838200 0.79590700 1.0
H H9 1 0.58372300 0.44838200 0.70409300 1.0
H H10 1 0.58372300 0.55161800 0.20409300 1.0
H H11 1 0.41627700 0.55161800 0.29590700 1.0
Se Se12 1 0.50000000 0.08731900 0.25000000 1.0
Se Se13 1 0.50000000 0.91268100 0.75000000 1.0
Se Se14 1 0.00000000 0.58731900 0.25000000 1.0
Se Se15 1 0.00000000 0.41268100 0.75000000 1.0
O O16 1 0.48648450 0.20302950 0.42087500 1.0
O O17 1 0.51351550 0.20302950 0.07912500 1.0
O O18 1 0.51351550 0.79697050 0.57912500 1.0
O O19 1 0.48648450 0.79697050 0.92087500 1.0
O O20 1 0.28297050 0.97015050 0.15495900 1.0
O O21 1 0.71702950 0.97015050 0.34504100 1.0
O O22 1 0.71702950 0.02984950 0.84504100 1.0
O O23 1 0.28297050 0.02984950 0.65495900 1.0
O O24 1 0.50000000 0.62327300 0.25000000 1.0
O O25 1 0.50000000 0.37672700 0.75000000 1.0
O O26 1 0.98648450 0.70302950 0.42087500 1.0
O O27 1 0.01351550 0.70302950 0.07912500 1.0
O O28 1 0.01351550 0.29697050 0.57912500 1.0
O O29 1 0.98648450 0.29697050 0.92087500 1.0
O O30 1 0.78297050 0.47015050 0.15495900 1.0
O O31 1 0.21702950 0.47015050 0.34504100 1.0
O O32 1 0.21702950 0.52984950 0.84504100 1.0
O O33 1 0.78297050 0.52984950 0.65495900 1.0
O O34 1 0.00000000 0.12327300 0.25000000 1.0
O O35 1 0.00000000 0.87672700 0.75000000 1.0
|
[
[
2.6000726348581162,
0,
6.9965225517290355
],
[
4.553934644486121,
2.518489534299822,
1.5898811551871068
],
[
-0.007966920574297232,
0.6817097841233446,
1.3280955925882398
],
[
3.2454243425533704,
4.875266855602252,
-0.5015664856720977
],
[
3.915690939830306,
4.3552692844763,
3.378370814327903
],
[
0.6622996767026399,
0.16171221299739183,
5.208032892588241
],
[
2.5207864256032924,
2.0786655590087695,
4.293201853458072
],
[
1.3869375936527166,
2.958313509590874,
0.41326455345807145
],
[
3.3248593879184245,
1.5639114830932292,
2.9259649427494465
],
[
3.2192296999539156,
1.4277569018899121,
5.660438764166696
],
[
0.5828646313375849,
3.473067585506415,
1.7805014641666965
],
[
0.6884943193020937,
3.6092221667097317,
-0.953972357250554
],
[
2.6081535353211196,
3.7620138897766338,
4.3680284418757775
],
[
0.9119707552468755,
1.5756677922393405,
4.218375265040364
],
[
1.2995704839348894,
1.2749651788230107,
0.33843796504036455
],
[
2.995753264009134,
3.4613112763603033,
0.48809114187577834
],
[
-0.49206309781851126,
4.4160555478761605,
4.293201853458071
],
[
4.399787117074521,
0.6209235207234843,
0.41326455345807145
]
] |
[
[
5.2001452697162325,
0,
-1.5267040965419285
],
[
-1.2924212504602233,
5.036979068599644,
-1.5267040965419285
],
[
0,
0,
7.7598746
]
] |
[
30,
30,
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.350847
| 2.7214
| 0
| 15
| 15
|
[
"H",
"O",
"Se",
"Zn"
] |
mp-755340
|
mp-755340
|
Tb2SeO2
|
# generated using pymatgen
data_Tb2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87354443
_cell_length_b 3.87354443
_cell_length_c 6.87125600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000730
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SeO2
_chemical_formula_sum 'Tb2 Se1 O2'
_cell_volume 89.28609144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.29068800 1
Tb Tb1 1 0.66666700 0.33333300 0.70931200 1
Se Se2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.62550900 1
O O4 1 0.66666700 0.33333300 0.37449100 1
|
# generated using pymatgen
data_Tb2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87354443
_cell_length_b 3.87354443
_cell_length_c 6.87125600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2SeO2
_chemical_formula_sum 'Tb2 Se1 O2'
_cell_volume 89.28609813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.29068800 1.0
Tb Tb1 1 0.66666667 0.33333333 0.70931200 1.0
Se Se2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.33333333 0.66666667 0.62550900 1.0
O O4 1 0.66666667 0.33333333 0.37449100 1.0
|
[
[
1.9367720012975937,
1.1181960008162821,
4.873864335872001
],
[
3.7475415353907764e-16,
2.2363920016325642,
1.997391664128
],
[
0,
0,
0
],
[
1.9367720012975937,
1.1181960008162821,
2.573223530696001
],
[
3.7475415353907764e-16,
2.2363920016325642,
4.298032469304001
]
] |
[
[
3.8735440025951866,
0,
1.0972857109227039e-15
],
[
-1.9367720012975929,
3.354588002448846,
2.3718618937772794e-16
],
[
0,
0,
6.871256
]
] |
[
65,
65,
34,
8,
8
] |
[
1,
1,
1
] | -3.484886
| 2.3075
| 0
| 164
| 164
|
[
"O",
"Se",
"Tb"
] |
mp-1216295
|
mp-1216295
|
VRe11B4
|
# generated using pymatgen
data_VRe11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89740298
_cell_length_b 4.89740298
_cell_length_c 14.63330600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.14922113
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRe11B4
_chemical_formula_sum 'V1 Re11 B4'
_cell_volume 200.56059333
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57117400 0.42882600 0.00000000 1
Re Re1 1 0.86489700 0.13510300 0.09215000 1
Re Re2 1 0.86662600 0.13337400 0.59274400 1
Re Re3 1 0.13715100 0.86284900 0.15172600 1
Re Re4 1 0.13417800 0.86582200 0.65871300 1
Re Re5 1 0.86489700 0.13510300 0.90785000 1
Re Re6 1 0.86662600 0.13337400 0.40725600 1
Re Re7 1 0.13417800 0.86582200 0.34128700 1
Re Re8 1 0.13715100 0.86284900 0.84827400 1
Re Re9 1 0.57681700 0.42318300 0.50000000 1
Re Re10 1 0.42611900 0.57388100 0.24843600 1
Re Re11 1 0.42611900 0.57388100 0.75156400 1
B B12 1 0.25000600 0.74999400 0.00000000 1
B B13 1 0.25478800 0.74521200 0.50000000 1
B B14 1 0.74463600 0.25536400 0.24912000 1
B B15 1 0.74463600 0.25536400 0.75088000 1
|
# generated using pymatgen
data_VRe11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93318800
_cell_length_b 9.34529999
_cell_length_c 14.63330600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRe11B4
_chemical_formula_sum 'V2 Re22 B8'
_cell_volume 401.12118607
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42882600 0.00000000 1.0
V V1 1 0.50000000 0.92882600 0.00000000 1.0
Re Re2 1 0.00000000 0.13510300 0.90785000 1.0
Re Re3 1 0.00000000 0.13337400 0.40725600 1.0
Re Re4 1 0.50000000 0.36284900 0.84827400 1.0
Re Re5 1 0.50000000 0.36582200 0.34128700 1.0
Re Re6 1 0.00000000 0.13510300 0.09215000 1.0
Re Re7 1 0.00000000 0.13337400 0.59274400 1.0
Re Re8 1 0.50000000 0.36582200 0.65871300 1.0
Re Re9 1 0.50000000 0.36284900 0.15172600 1.0
Re Re10 1 0.00000000 0.42318300 0.50000000 1.0
Re Re11 1 0.50000000 0.07388100 0.75156400 1.0
Re Re12 1 0.50000000 0.07388100 0.24843600 1.0
Re Re13 1 0.50000000 0.63510300 0.90785000 1.0
Re Re14 1 0.50000000 0.63337400 0.40725600 1.0
Re Re15 1 0.00000000 0.86284900 0.84827400 1.0
Re Re16 1 0.00000000 0.86582200 0.34128700 1.0
Re Re17 1 0.50000000 0.63510300 0.09215000 1.0
Re Re18 1 0.50000000 0.63337400 0.59274400 1.0
Re Re19 1 0.00000000 0.86582200 0.65871300 1.0
Re Re20 1 0.00000000 0.86284900 0.15172600 1.0
Re Re21 1 0.50000000 0.92318300 0.50000000 1.0
Re Re22 1 0.00000000 0.57388100 0.75156400 1.0
Re Re23 1 0.00000000 0.57388100 0.24843600 1.0
B B24 1 0.50000000 0.24999400 0.00000000 1.0
B B25 1 0.50000000 0.24521200 0.50000000 1.0
B B26 1 0.00000000 0.25536400 0.75088000 1.0
B B27 1 0.00000000 0.25536400 0.24912000 1.0
B B28 1 0.00000000 0.74999400 0.00000000 1.0
B B29 1 0.00000000 0.74521200 0.50000000 1.0
B B30 1 0.50000000 0.75536400 0.75088000 1.0
B B31 1 0.50000000 0.75536400 0.24912000 1.0
|
[
[
-1.1472245164390668e-15,
4.007507614904438,
14.633306
],
[
-3.3546501836981777e-16,
1.2625780649877436,
13.2848468521
],
[
-5.316017559221506e-16,
1.246420041299418,
5.959501668336001
],
[
1.4665939988844952,
3.390932757249934,
12.413053013844
],
[
1.4665939988844956,
3.4187163341298596,
4.994157104822002
],
[
-3.3546501836981777e-16,
1.2625780649877436,
1.3484591478999994
],
[
-5.316017559221506e-16,
1.246420041299418,
8.673804331664
],
[
1.4665939988844956,
3.4187163341298596,
9.639148895178
],
[
1.4665939988844952,
3.390932757249934,
2.220252986156003
],
[
-1.1780747506093063e-15,
3.9547720870425405,
7.3166530000000005
],
[
1.4665939988844963,
0.690440108801133,
10.997865990584
],
[
1.4665939988844963,
0.690440108801133,
3.6354400094160018
],
[
1.4665939988844956,
2.3362689265119654,
14.633306
],
[
1.4665939988844958,
2.2915797019442543,
7.3166530000000005
],
[
-6.481096604665233e-16,
2.3864531874757056,
10.98785680928
],
[
-6.481096604665233e-16,
2.3864531874757056,
3.6454491907200004
]
] |
[
[
2.9331879977689925,
0,
8.309045347737211e-16
],
[
-1.4665939988844976,
4.672649996623849,
2.9987944417958545e-16
],
[
0,
0,
14.633306
]
] |
[
23,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.24525
| 0
| 0.013195
| 38
| 38
|
[
"B",
"Re",
"V"
] |
mp-21025
|
mp-21025
|
Nd2Cu2O5
|
# generated using pymatgen
data_Nd2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79030600
_cell_length_b 5.72467600
_cell_length_c 10.15231300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Cu2O5
_chemical_formula_sum 'Nd4 Cu4 O10'
_cell_volume 220.28766708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15010100 0.85110800 1
Nd Nd1 1 0.50000000 0.84989900 0.14889200 1
Nd Nd2 1 0.50000000 0.65010100 0.64889200 1
Nd Nd3 1 0.50000000 0.34989900 0.35110800 1
Cu Cu4 1 0.00000000 0.18854300 0.59484600 1
Cu Cu5 1 0.00000000 0.81145700 0.40515400 1
Cu Cu6 1 0.00000000 0.68854300 0.90515400 1
Cu Cu7 1 0.00000000 0.31145700 0.09484600 1
O O8 1 0.00000000 0.50000000 0.50000000 1
O O9 1 0.00000000 0.00000000 0.00000000 1
O O10 1 0.00000000 0.91012700 0.70721200 1
O O11 1 0.00000000 0.08987300 0.29278800 1
O O12 1 0.00000000 0.41012700 0.79278800 1
O O13 1 0.00000000 0.58987300 0.20721200 1
O O14 1 0.50000000 0.22612600 0.60140300 1
O O15 1 0.50000000 0.77387400 0.39859700 1
O O16 1 0.50000000 0.27387400 0.10140300 1
O O17 1 0.50000000 0.72612600 0.89859700 1
|
# generated using pymatgen
data_Nd2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79030600
_cell_length_b 5.72467600
_cell_length_c 10.15231300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Cu2O5
_chemical_formula_sum 'Nd4 Cu4 O10'
_cell_volume 220.28766708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15010100 0.85110800 1.0
Nd Nd1 1 0.50000000 0.84989900 0.14889200 1.0
Nd Nd2 1 0.50000000 0.65010100 0.64889200 1.0
Nd Nd3 1 0.50000000 0.34989900 0.35110800 1.0
Cu Cu4 1 0.00000000 0.18854300 0.59484600 1.0
Cu Cu5 1 0.00000000 0.81145700 0.40515400 1.0
Cu Cu6 1 0.00000000 0.68854300 0.90515400 1.0
Cu Cu7 1 0.00000000 0.31145700 0.09484600 1.0
O O8 1 0.00000000 0.50000000 0.50000000 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.00000000 0.91012700 0.70721200 1.0
O O11 1 0.00000000 0.08987300 0.29278800 1.0
O O12 1 0.00000000 0.41012700 0.79278800 1.0
O O13 1 0.00000000 0.58987300 0.20721200 1.0
O O14 1 0.50000000 0.22612600 0.60140300 1.0
O O15 1 0.50000000 0.77387400 0.39859700 1.0
O O16 1 0.50000000 0.27387400 0.10140300 1.0
O O17 1 0.50000000 0.72612600 0.89859700 1.0
|
[
[
1.895153,
0.859279592276,
8.640714812804
],
[
1.8951529999999999,
4.865396407723999,
1.5115981871960003
],
[
1.8951529999999999,
3.721617592276,
6.587754687196
],
[
1.8951529999999999,
2.003058407724,
3.564558312804
],
[
-6.609097838351226e-17,
1.0793475870679998,
6.039062778798
],
[
-2.8444432859427137e-16,
4.645328412932,
4.113250221202001
],
[
-2.413586318724041e-16,
3.9416855870679997,
9.189406721202
],
[
-1.0917667510537955e-16,
1.7829904129319998,
0.9629062787980001
],
[
-1.7526765348889181e-16,
2.862338,
5.0761565
],
[
0,
0,
0
],
[
-3.190316473337693e-16,
5.210182193852,
7.179837581356
],
[
-3.1503659644014345e-17,
0.5144938061479999,
2.9724754186439997
],
[
-1.4376399384487747e-16,
2.347844193852,
8.048631918644
],
[
-2.0677131313290615e-16,
3.3768318061479996,
2.103681081356
],
[
1.895153,
1.294498085176,
6.105631495139
],
[
1.8951529999999999,
4.430177914823999,
4.046681504861
],
[
1.895153,
1.5678399148239999,
1.029474995139
],
[
1.8951529999999999,
4.156836085176,
9.122838004861
]
] |
[
[
3.790306,
0,
2.320893055344504e-16
],
[
-3.5053530697778363e-16,
5.724676,
3.5053530697778363e-16
],
[
0,
0,
10.152313
]
] |
[
60,
60,
60,
60,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.454338
| 0
| 0.068852
| 55
| 55
|
[
"Cu",
"Nd",
"O"
] |
mp-1247228
|
mp-1247228
|
LuMgMnS4
|
# generated using pymatgen
data_LuMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66204758
_cell_length_b 7.50809046
_cell_length_c 7.51047772
_cell_angle_alpha 60.33171411
_cell_angle_beta 59.30738974
_cell_angle_gamma 59.32906605
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgMnS4
_chemical_formula_sum 'Lu2 Mg2 Mn2 S8'
_cell_volume 303.05918854
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000500 0.50001500 0.49996600 1
Lu Lu1 1 0.99998900 0.50000000 0.50002000 1
Mg Mg2 1 0.87607700 0.87393100 0.87394600 1
Mg Mg3 1 0.12393400 0.12605500 0.12606900 1
Mn Mn4 1 0.49999800 0.50000300 0.99998600 1
Mn Mn5 1 0.49998000 0.99998900 0.50001100 1
S S6 1 0.72048600 0.75087500 0.75107800 1
S S7 1 0.26835300 0.23746400 0.72562400 1
S S8 1 0.26848700 0.72571700 0.23753200 1
S S9 1 0.72242400 0.24893600 0.24911400 1
S S10 1 0.73150600 0.27428600 0.76246300 1
S S11 1 0.27758100 0.75106000 0.75088200 1
S S12 1 0.27952800 0.24911400 0.24893700 1
S S13 1 0.73165500 0.76255000 0.27437300 1
|
# generated using pymatgen
data_LuMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54690333
_cell_length_b 7.66204758
_cell_length_c 10.48199331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgMnS4
_chemical_formula_sum 'Lu4 Mg4 Mn4 S16'
_cell_volume 606.11845833
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu1 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu3 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.50000000 0.75000000 0.87395600 1.0
Mg Mg5 1 0.00000000 0.75000000 0.62604400 1.0
Mg Mg6 1 0.00000000 0.25000000 0.37395600 1.0
Mg Mg7 1 0.50000000 0.25000000 0.12604400 1.0
Mn Mn8 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn9 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn10 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.25000000 1.0
S S12 1 0.50000000 0.02852500 0.75099400 1.0
S S13 1 0.25590300 0.75000000 0.48156150 1.0
S S14 1 0.74409700 0.75000000 0.48156150 1.0
S S15 1 0.50000000 0.52852500 0.24900600 1.0
S S16 1 0.75590300 0.75000000 0.01843850 1.0
S S17 1 0.00000000 0.97147500 0.25099400 1.0
S S18 1 0.00000000 0.47147500 0.74900600 1.0
S S19 1 0.24409700 0.75000000 0.01843850 1.0
S S20 1 0.00000000 0.52852500 0.25099400 1.0
S S21 1 0.75590300 0.25000000 0.98156150 1.0
S S22 1 0.24409700 0.25000000 0.98156150 1.0
S S23 1 0.00000000 0.02852500 0.74900600 1.0
S S24 1 0.25590300 0.25000000 0.51843850 1.0
S S25 1 0.50000000 0.47147500 0.75099400 1.0
S S26 1 0.50000000 0.97147500 0.24900600 1.0
S S27 1 0.74409700 0.25000000 0.51843850 1.0
|
[
[
2.1274988418518257,
3.093127843694259,
-3.6572392346660583
],
[
0.9924807878096368,
6.186026802336866,
-1.7021825150410543
],
[
-0.03102925462619701,
2.3262515711757086,
0.05535578952774603
],
[
4.285576219325803,
3.859756672913727,
0.13919709694308388
],
[
0.00006183408219484717,
0.00008041907220090765,
3.7546262335374023
],
[
3.261909595008222,
0.0001237216495410202,
-1.8576975816074424
],
[
-0.14064440674075843,
4.810056476960151,
0.24476108729086488
],
[
0.04584831297348549,
4.754369362501483,
-3.7403222172181114
],
[
3.230856115842178,
4.752544468170746,
-1.8885717567896763
],
[
3.129736141089332,
4.822212129027611,
-5.381752013052371
],
[
1.0237736717733672,
1.4335936836507097,
2.083260102928203
],
[
1.1249007390881451,
1.3638889062989814,
5.576368049486667
],
[
4.39520498805579,
1.3759146506344244,
-0.05020913389455359
],
[
4.20883197074039,
1.4315955790106127,
3.9349911123157586
]
] |
[
[
6.524053496629545,
0,
-3.7154681055904204
],
[
-2.2694359043583416,
6.186082477079163,
-3.599092471488662
],
[
0,
0,
7.5092097818729995
]
] |
[
71,
71,
12,
12,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.57142
| 0
| 0.065055
| 74
| 74
|
[
"Lu",
"Mg",
"Mn",
"S"
] |
mp-669556
|
mp-669556
|
Pu5Pt3
|
# generated using pymatgen
data_Pu5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51997853
_cell_length_b 8.51997853
_cell_length_c 6.02231100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000412
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu5Pt3
_chemical_formula_sum 'Pu10 Pt6'
_cell_volume 378.59144299
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.25525800 0.25525800 0.75000000 1
Pu Pu1 1 0.74474200 0.00000000 0.75000000 1
Pu Pu2 1 0.00000000 0.25525800 0.25000000 1
Pu Pu3 1 0.33333300 0.66666700 0.00000000 1
Pu Pu4 1 0.00000000 0.74474200 0.75000000 1
Pu Pu5 1 0.66666700 0.33333300 0.00000000 1
Pu Pu6 1 0.25525800 0.00000000 0.25000000 1
Pu Pu7 1 0.74474200 0.74474200 0.25000000 1
Pu Pu8 1 0.33333300 0.66666700 0.50000000 1
Pu Pu9 1 0.66666700 0.33333300 0.50000000 1
Pt Pt10 1 0.00000000 0.39138100 0.75000000 1
Pt Pt11 1 0.39138100 0.00000000 0.75000000 1
Pt Pt12 1 0.00000000 0.60861900 0.25000000 1
Pt Pt13 1 0.60861900 0.60861900 0.75000000 1
Pt Pt14 1 0.39138100 0.39138100 0.25000000 1
Pt Pt15 1 0.60861900 0.00000000 0.25000000 1
|
# generated using pymatgen
data_Pu5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51997853
_cell_length_b 8.51997853
_cell_length_c 6.02231100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu5Pt3
_chemical_formula_sum 'Pu10 Pt6'
_cell_volume 378.59145868
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.25525800 0.25525800 0.75000000 1.0
Pu Pu1 1 0.74474200 0.00000000 0.75000000 1.0
Pu Pu2 1 0.00000000 0.25525800 0.25000000 1.0
Pu Pu3 1 0.33333333 0.66666667 0.00000000 1.0
Pu Pu4 1 0.00000000 0.74474200 0.75000000 1.0
Pu Pu5 1 0.66666667 0.33333333 0.00000000 1.0
Pu Pu6 1 0.25525800 0.00000000 0.25000000 1.0
Pu Pu7 1 0.74474200 0.74474200 0.25000000 1.0
Pu Pu8 1 0.33333333 0.66666667 0.50000000 1.0
Pu Pu9 1 0.66666667 0.33333333 0.50000000 1.0
Pt Pt10 1 0.00000000 0.39138100 0.75000000 1.0
Pt Pt11 1 0.39138100 0.00000000 0.75000000 1.0
Pt Pt12 1 0.00000000 0.60861900 0.25000000 1.0
Pt Pt13 1 0.60861900 0.60861900 0.75000000 1.0
Pt Pt14 1 0.39138100 0.39138100 0.25000000 1.0
Pt Pt15 1 0.60861900 0.00000000 0.25000000 1.0
|
[
[
1.505577750000002,
5.4950919100372175,
-3.172592530055946
],
[
1.5055777500000007,
1.8834256303153039,
1.0873964752379233
],
[
4.516733250000002,
7.378517540352521,
-2.0851960548180246
],
[
1.883277419965142e-15,
4.919011693568348,
3.537141566215914e-7
],
[
1.505577750000003,
7.378517540352521,
2.085197115960495
],
[
9.416387099825714e-16,
2.459505846784174,
4.259989441857079
],
[
4.5167332500000015,
5.4950919100372175,
3.1725933203333136
],
[
4.516733250000001,
1.883425630315303,
-1.0873962043728163
],
[
3.011155500000002,
4.919011693568348,
3.5371415706568063e-7
],
[
3.011155500000001,
2.459505846784174,
4.259989441857079
],
[
1.505577750000003,
7.378517540352521,
-0.9254310173788343
],
[
1.5055777500000018,
4.490705966891811,
2.592710729390771
],
[
4.516733250000002,
7.3785175403525205,
0.9254320785213068
],
[
1.5055777500000018,
2.88781157346071,
-1.6672786508694628
],
[
4.5167332500000015,
4.490705966891811,
-2.592710083559299
],
[
4.516733250000001,
2.88781157346071,
1.6672790661804677
]
] |
[
[
6.022311,
0,
3.687601944809948e-16
],
[
2.8249161299477128e-15,
7.378517540352521,
-4.259988734428764
],
[
0,
0,
8.51997853
]
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.58284
| 0
| 0.010154
| 193
| 193
|
[
"Pt",
"Pu"
] |
mp-1095502
|
mp-1095502
|
TaCoGe
|
# generated using pymatgen
data_TaCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74312200
_cell_length_b 6.32793600
_cell_length_c 7.16439900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCoGe
_chemical_formula_sum 'Ta4 Co4 Ge4'
_cell_volume 169.69764878
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.02041900 0.18103600 1
Ta Ta1 1 0.25000000 0.52041900 0.31896400 1
Ta Ta2 1 0.75000000 0.97958100 0.81896400 1
Ta Ta3 1 0.75000000 0.47958100 0.68103600 1
Co Co4 1 0.25000000 0.14233000 0.56380700 1
Co Co5 1 0.25000000 0.64233000 0.93619300 1
Co Co6 1 0.75000000 0.85767000 0.43619300 1
Co Co7 1 0.75000000 0.35767000 0.06380700 1
Ge Ge8 1 0.25000000 0.77171000 0.61942200 1
Ge Ge9 1 0.25000000 0.27171000 0.88057800 1
Ge Ge10 1 0.75000000 0.22829000 0.38057800 1
Ge Ge11 1 0.75000000 0.72829000 0.11942200 1
|
# generated using pymatgen
data_TaCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74312200
_cell_length_b 6.32793600
_cell_length_c 7.16439900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCoGe
_chemical_formula_sum 'Ta4 Co4 Ge4'
_cell_volume 169.69764878
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.02041900 0.81896400 1.0
Ta Ta1 1 0.25000000 0.52041900 0.68103600 1.0
Ta Ta2 1 0.75000000 0.97958100 0.18103600 1.0
Ta Ta3 1 0.75000000 0.47958100 0.31896400 1.0
Co Co4 1 0.25000000 0.14233000 0.43619300 1.0
Co Co5 1 0.25000000 0.64233000 0.06380700 1.0
Co Co6 1 0.75000000 0.85767000 0.56380700 1.0
Co Co7 1 0.75000000 0.35767000 0.93619300 1.0
Ge Ge8 1 0.25000000 0.77171000 0.38057800 1.0
Ge Ge9 1 0.25000000 0.27171000 0.11942200 1.0
Ge Ge10 1 0.75000000 0.22829000 0.61942200 1.0
Ge Ge11 1 0.75000000 0.72829000 0.88057800 1.0
|
[
[
0.9357805,
0.129210125184,
1.297014137364
],
[
0.9357804999999998,
3.2931781251839998,
2.2851853626360006
],
[
2.8073414999999997,
6.198725874816001,
5.867384862636001
],
[
2.8073415,
3.034757874816,
4.879213637364001
],
[
0.9357805,
0.9006551308800002,
4.039338306993
],
[
0.9357804999999998,
4.06462313088,
6.707260193007001
],
[
2.8073414999999997,
5.4272808691200005,
3.1250606930070006
],
[
2.8073415,
2.26331286912,
0.45713880699300036
],
[
0.9357804999999997,
4.88333149056,
4.437786357378001
],
[
0.9357804999999999,
1.7193634905600002,
6.308812142622
],
[
2.8073415,
1.44460450944,
2.7266126426220008
],
[
2.8073414999999997,
4.60857250944,
0.8555868573780006
]
] |
[
[
3.743122,
0,
2.2920011880590197e-16
],
[
-3.874743283804653e-16,
6.327936,
3.874743283804653e-16
],
[
0,
0,
7.164399
]
] |
[
73,
73,
73,
73,
27,
27,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.422528
| 0
| 0
| 62
| 62
|
[
"Co",
"Ge",
"Ta"
] |
mp-1237608
|
mp-1237608
|
UBr4(NO2)2
|
# generated using pymatgen
data_UBr4(NO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24376682
_cell_length_b 7.09396433
_cell_length_c 7.65453070
_cell_angle_alpha 110.12212278
_cell_angle_beta 73.60796206
_cell_angle_gamma 113.35938900
_symmetry_Int_Tables_number 1
_chemical_formula_structural UBr4(NO2)2
_chemical_formula_sum 'U1 Br4 N2 O4'
_cell_volume 288.04370519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Br Br1 1 0.85593300 0.75043200 0.63002200 1
Br Br2 1 0.14406700 0.24956800 0.36997800 1
Br Br3 1 0.79005100 0.63752800 0.13156500 1
Br Br4 1 0.20994900 0.36247200 0.86843500 1
N N5 1 0.25033300 0.73253500 0.49234800 1
N N6 1 0.74966700 0.26746500 0.50765200 1
O O7 1 0.72618000 0.05578200 0.09224900 1
O O8 1 0.27382000 0.94421800 0.90775100 1
O O9 1 0.33642000 0.79762700 0.36387800 1
O O10 1 0.66358000 0.20237300 0.63612200 1
|
# generated using pymatgen
data_UBr4(NO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24376682
_cell_length_b 7.09396433
_cell_length_c 7.65453070
_cell_angle_alpha 69.87787722
_cell_angle_beta 73.60796206
_cell_angle_gamma 66.64061100
_symmetry_Int_Tables_number 1
_chemical_formula_structural UBr4(NO2)2
_chemical_formula_sum 'U1 Br4 N2 O4'
_cell_volume 288.04370521
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
Br Br1 1 0.14406700 0.75043200 0.36997800 1.0
Br Br2 1 0.85593300 0.24956800 0.63002200 1.0
Br Br3 1 0.20994900 0.63752800 0.86843500 1.0
Br Br4 1 0.79005100 0.36247200 0.13156500 1.0
N N5 1 0.74966700 0.73253500 0.50765200 1.0
N N6 1 0.25033300 0.26746500 0.49234800 1.0
O O7 1 0.27382000 0.05578200 0.90775100 1.0
O O8 1 0.72618000 0.94421800 0.09224900 1.0
O O9 1 0.66358000 0.79762700 0.63612200 1.0
O O10 1 0.33642000 0.20237300 0.36387800 1.0
|
[
[
0,
0,
0
],
[
2.524419130754986,
4.714394921395346,
4.917275601551146
],
[
5.679564639027372,
1.5678464027957146,
6.939778638927534
],
[
2.6690806971906635,
4.005104746928878,
8.573276706154783
],
[
5.534903072591695,
2.277136577262182,
3.2837775343238973
],
[
6.112325548457536,
4.601961648416299,
6.994520701528318
],
[
2.091658221324824,
1.680279675774762,
4.862533538950362
],
[
1.7636773766265208,
0.35043598554602573,
7.567025145375878
],
[
6.440306393155837,
5.9318053386450345,
4.290029095102802
],
[
5.740780423907319,
5.010885300690543,
7.985065198779242
],
[
2.46320334587504,
1.2713560235005175,
3.8719890416994387
]
] |
[
[
5.989977682699907,
0,
1.7620418449316024
],
[
2.214006087082452,
6.282241324191061,
2.4404816955470783
],
[
0,
0,
7.6545307
]
] |
[
92,
35,
35,
35,
35,
7,
7,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.340915
| 0.2706
| 0.066187
| 2
| 2
|
[
"Br",
"N",
"O",
"U"
] |
mp-1112219
|
mp-1112219
|
K2CuSbCl6
|
# generated using pymatgen
data_K2CuSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32097066
_cell_length_b 7.32097066
_cell_length_c 7.32097066
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuSbCl6
_chemical_formula_sum 'K2 Cu1 Sb1 Cl6'
_cell_volume 277.45400719
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74192400 0.25807600 0.25807600 1
Cl Cl5 1 0.25807600 0.25807600 0.74192400 1
Cl Cl6 1 0.25807600 0.74192400 0.74192400 1
Cl Cl7 1 0.25807600 0.74192400 0.25807600 1
Cl Cl8 1 0.74192400 0.25807600 0.74192400 1
Cl Cl9 1 0.74192400 0.74192400 0.25807600 1
|
# generated using pymatgen
data_K2CuSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35341600
_cell_length_b 10.35341600
_cell_length_c 10.35341600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuSbCl6
_chemical_formula_sum 'K8 Cu4 Sb4 Cl24'
_cell_volume 1109.81602781
_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25807600 0.00000000 1.0
Cl Cl17 1 0.75807600 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74192400 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75807600 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24192400 1.0
Cl Cl21 1 0.74192400 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75807600 0.50000000 1.0
Cl Cl23 1 0.75807600 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24192400 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25807600 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74192400 1.0
Cl Cl27 1 0.74192400 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25807600 0.50000000 1.0
Cl Cl29 1 0.25807600 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74192400 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25807600 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74192400 1.0
Cl Cl33 1 0.24192400 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75807600 0.00000000 1.0
Cl Cl35 1 0.25807600 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24192400 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75807600 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24192400 1.0
Cl Cl39 1 0.24192400 0.50000000 0.00000000 1.0
|
[
[
2.113382190640176,
1.494386878240549,
3.660485330000001
],
[
6.340146571920529,
4.483160634721648,
10.981455990000002
],
[
4.226764381280352,
2.988773756481098,
7.320970660000002
],
[
0,
0,
0
],
[
3.2042086351034857,
4.434885961006966,
5.549852154050162
],
[
2.181652888926618,
1.5426615519552316,
7.320970660000001
],
[
5.2493201274572225,
1.5426615519552316,
9.092089165949842
],
[
3.2042086351034857,
4.434885961006966,
9.092089165949842
],
[
5.2493201274572225,
1.5426615519552316,
5.549852154050162
],
[
6.271875873634089,
4.434885961006965,
7.320970660000002
]
] |
[
[
6.340146571920529,
0,
3.6604853300000015
],
[
2.1133821906401766,
5.977547512962198,
3.660485330000001
],
[
0,
0,
7.32097066
]
] |
[
19,
19,
29,
51,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.559557
| 0.9407
| 0.03718
| 225
| 225
|
[
"Cl",
"Cu",
"K",
"Sb"
] |
mp-1114605
|
mp-1114605
|
Rb2TlAsI6
|
# generated using pymatgen
data_Rb2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72617710
_cell_length_b 8.72617710
_cell_length_c 8.72617710
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlAsI6
_chemical_formula_sum 'Rb2 Tl1 As1 I6'
_cell_volume 469.84766240
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.76636000 0.23364000 0.23364000 1
I I5 1 0.23364000 0.23364000 0.76636000 1
I I6 1 0.23364000 0.76636000 0.76636000 1
I I7 1 0.23364000 0.76636000 0.23364000 1
I I8 1 0.76636000 0.23364000 0.76636000 1
I I9 1 0.76636000 0.76636000 0.23364000 1
|
# generated using pymatgen
data_Rb2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.34067800
_cell_length_b 12.34067800
_cell_length_c 12.34067800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlAsI6
_chemical_formula_sum 'Rb8 Tl4 As4 I24'
_cell_volume 1879.39065073
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
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
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.23364000 0.00000000 1.0
I I17 1 0.73364000 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.76636000 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.73364000 1.0
I I20 1 0.00000000 0.50000000 0.26636000 1.0
I I21 1 0.76636000 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.73364000 0.50000000 1.0
I I23 1 0.73364000 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.26636000 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.23364000 1.0
I I26 1 0.00000000 0.00000000 0.76636000 1.0
I I27 1 0.76636000 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.23364000 0.50000000 1.0
I I29 1 0.23364000 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.76636000 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.23364000 1.0
I I32 1 0.50000000 0.50000000 0.76636000 1.0
I I33 1 0.26636000 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.73364000 0.00000000 1.0
I I35 1 0.23364000 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.26636000 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.73364000 1.0
I I38 1 0.50000000 0.00000000 0.26636000 1.0
I I39 1 0.26636000 0.50000000 0.00000000 1.0
|
[
[
2.5190303488406736,
1.781223441679955,
4.363088550000001
],
[
7.557091046522021,
5.343670325039865,
13.089265649999998
],
[
5.038060697681347,
3.5624468833599092,
8.7261771
],
[
0,
0,
0
],
[
3.6961228502469416,
5.460233587063401,
6.401872567643999
],
[
2.354185002812539,
1.6646601796564193,
8.7261771
],
[
6.37999854511575,
1.6646601796564184,
11.050481632356
],
[
3.6961228502469416,
5.460233587063401,
11.050481632355998
],
[
6.37999854511575,
1.6646601796564184,
6.401872567644
],
[
7.721936392550155,
5.460233587063401,
8.7261771
]
] |
[
[
7.557091046522022,
0,
4.363088549999999
],
[
2.5190303488406727,
7.12489376671982,
4.363088549999999
],
[
0,
0,
8.7261771
]
] |
[
37,
37,
81,
33,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.010203
| 0.9095
| 0.034766
| 225
| 225
|
[
"As",
"I",
"Rb",
"Tl"
] |
mp-1101421
|
mp-1101421
|
SrNiO3
|
# generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49100000
_cell_length_b 5.51572700
_cell_length_c 7.79842000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiO3
_chemical_formula_sum 'Sr4 Ni4 O12'
_cell_volume 236.18963103
_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 0.00087800 0.99466800 0.25000000 1
Sr Sr1 1 0.49912200 0.49466800 0.25000000 1
Sr Sr2 1 0.50087800 0.50533200 0.75000000 1
Sr Sr3 1 0.99912200 0.00533200 0.75000000 1
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.01204300 0.50675300 0.75000000 1
O O9 1 0.23916800 0.23927200 0.49359200 1
O O10 1 0.23916800 0.23927200 0.00640800 1
O O11 1 0.26083200 0.73927200 0.49359200 1
O O12 1 0.26083200 0.73927200 0.00640800 1
O O13 1 0.48795700 0.00675300 0.75000000 1
O O14 1 0.51204300 0.99324700 0.25000000 1
O O15 1 0.73916800 0.26072800 0.99359200 1
O O16 1 0.73916800 0.26072800 0.50640800 1
O O17 1 0.76083200 0.76072800 0.99359200 1
O O18 1 0.76083200 0.76072800 0.50640800 1
O O19 1 0.98795700 0.49324700 0.25000000 1
|
# generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49100000
_cell_length_b 5.51572700
_cell_length_c 7.79842000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrNiO3
_chemical_formula_sum 'Sr4 Ni4 O12'
_cell_volume 236.18963103
_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 0.00087800 0.99466800 0.25000000 1.0
Sr Sr1 1 0.49912200 0.49466800 0.25000000 1.0
Sr Sr2 1 0.50087800 0.50533200 0.75000000 1.0
Sr Sr3 1 0.99912200 0.00533200 0.75000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.01204300 0.50675300 0.75000000 1.0
O O9 1 0.23916800 0.23927200 0.49359200 1.0
O O10 1 0.23916800 0.23927200 0.00640800 1.0
O O11 1 0.26083200 0.73927200 0.49359200 1.0
O O12 1 0.26083200 0.73927200 0.00640800 1.0
O O13 1 0.48795700 0.00675300 0.75000000 1.0
O O14 1 0.51204300 0.99324700 0.25000000 1.0
O O15 1 0.73916800 0.26072800 0.99359200 1.0
O O16 1 0.73916800 0.26072800 0.50640800 1.0
O O17 1 0.76083200 0.76072800 0.99359200 1.0
O O18 1 0.76083200 0.76072800 0.50640800 1.0
O O19 1 0.98795700 0.49324700 0.25000000 1.0
|
[
[
0.004821097999999664,
5.486317143636,
1.9496050000000005
],
[
2.740678902,
2.728453643636,
1.9496050000000005
],
[
2.750321098,
2.787273356364,
5.848815
],
[
5.486178902,
0.029409856364,
5.848815
],
[
-1.6887043538801582e-16,
2.7578635,
1.6887043538801582e-16
],
[
-1.6887043538801582e-16,
2.7578635,
3.89921
],
[
2.7455,
0,
1.681133893529529e-16
],
[
2.7455,
0,
3.89921
],
[
0.06612811299999982,
2.795111204431,
5.848815
],
[
1.3132714879999998,
1.3197590307440001,
3.84923772464
],
[
1.3132714879999998,
1.3197590307440001,
0.04997227536000016
],
[
1.4322285119999998,
4.077622530744001,
3.84923772464
],
[
1.4322285119999998,
4.077622530744001,
0.04997227536000034
],
[
2.679371887,
0.037247704431,
5.848815
],
[
2.8116281129999994,
5.478479295569,
1.9496050000000005
],
[
4.058771488,
1.438104469256,
7.748447724640001
],
[
4.058771488,
1.438104469256,
3.94918227536
],
[
4.177728512,
4.1959679692559995,
7.748447724640001
],
[
4.177728512,
4.1959679692559995,
3.9491822753600005
],
[
5.424871886999999,
2.720615795569,
1.9496050000000005
]
] |
[
[
5.491,
0,
3.362267787059058e-16
],
[
-3.3774087077603164e-16,
5.515727,
3.3774087077603164e-16
],
[
0,
0,
7.79842
]
] |
[
38,
38,
38,
38,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.762528
| 0
| 0.04797
| 62
| 62
|
[
"Ni",
"O",
"Sr"
] |
mp-849768
|
mp-849768
|
Li3CrCo3O8
|
# generated using pymatgen
data_Li3CrCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84796443
_cell_length_b 5.84796443
_cell_length_c 5.84796434
_cell_angle_alpha 58.23076253
_cell_angle_beta 58.23076253
_cell_angle_gamma 58.23077046
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CrCo3O8
_chemical_formula_sum 'Li3 Cr1 Co3 O8'
_cell_volume 135.68413369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
Co Co4 1 0.00000000 0.50000000 0.50000000 1
Co Co5 1 0.50000000 0.00000000 0.50000000 1
Co Co6 1 0.50000000 0.50000000 0.00000000 1
O O7 1 0.76344000 0.76344000 0.25951800 1
O O8 1 0.76344000 0.25951800 0.76344000 1
O O9 1 0.25951800 0.76344000 0.76344000 1
O O10 1 0.26212600 0.26212600 0.26212600 1
O O11 1 0.73787400 0.73787400 0.73787400 1
O O12 1 0.74048200 0.23656000 0.23656000 1
O O13 1 0.23656000 0.74048200 0.23656000 1
O O14 1 0.23656000 0.23656000 0.74048200 1
|
# generated using pymatgen
data_Li3CrCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69088762
_cell_length_b 5.69088762
_cell_length_c 14.51308331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CrCo3O8
_chemical_formula_sum 'Li9 Cr3 Co9 O24'
_cell_volume 407.05241831
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.83333333 0.16666667 0.16666667 1.0
Li Li1 1 0.83333333 0.66666667 0.16666667 1.0
Li Li2 1 0.33333333 0.16666667 0.16666667 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Li Li4 1 0.50000000 0.00000000 0.50000000 1.0
Li Li5 1 0.00000000 0.50000000 0.50000000 1.0
Li Li6 1 0.16666667 0.83333333 0.83333333 1.0
Li Li7 1 0.16666667 0.33333333 0.83333333 1.0
Li Li8 1 0.66666667 0.83333333 0.83333333 1.0
Cr Cr9 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr10 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr11 1 0.33333333 0.66666667 0.66666667 1.0
Co Co12 1 0.00000000 0.50000000 0.00000000 1.0
Co Co13 1 0.50000000 0.50000000 0.00000000 1.0
Co Co14 1 0.50000000 0.00000000 0.00000000 1.0
Co Co15 1 0.66666667 0.83333333 0.33333333 1.0
Co Co16 1 0.16666667 0.83333333 0.33333333 1.0
Co Co17 1 0.16666667 0.33333333 0.33333333 1.0
Co Co18 1 0.33333333 0.16666667 0.66666667 1.0
Co Co19 1 0.83333333 0.16666667 0.66666667 1.0
Co Co20 1 0.83333333 0.66666667 0.66666667 1.0
O O21 1 0.50130733 0.00261467 0.26213267 1.0
O O22 1 0.50130733 0.49869267 0.26213267 1.0
O O23 1 0.99738533 0.49869267 0.26213267 1.0
O O24 1 0.00000000 0.00000000 0.26212600 1.0
O O25 1 0.66666667 0.33333333 0.07120733 1.0
O O26 1 0.66928133 0.83464067 0.07120067 1.0
O O27 1 0.16535933 0.83464067 0.07120067 1.0
O O28 1 0.16535933 0.33071867 0.07120067 1.0
O O29 1 0.16797400 0.33594800 0.59546600 1.0
O O30 1 0.16797400 0.83202600 0.59546600 1.0
O O31 1 0.66405200 0.83202600 0.59546600 1.0
O O32 1 0.66666667 0.33333333 0.59545933 1.0
O O33 1 0.33333333 0.66666667 0.40454067 1.0
O O34 1 0.33594800 0.16797400 0.40453400 1.0
O O35 1 0.83202600 0.16797400 0.40453400 1.0
O O36 1 0.83202600 0.66405200 0.40453400 1.0
O O37 1 0.83464067 0.66928133 0.92879933 1.0
O O38 1 0.83464067 0.16535933 0.92879933 1.0
O O39 1 0.33071867 0.16535933 0.92879933 1.0
O O40 1 0.33333333 0.66666667 0.92879267 1.0
O O41 1 0.00000000 0.00000000 0.73787400 1.0
O O42 1 0.00261467 0.50130733 0.73786733 1.0
O O43 1 0.49869267 0.50130733 0.73786733 1.0
O O44 1 0.49869267 0.99738533 0.73786733 1.0
|
[
[
4.200701477108934,
4.66671246851568,
7.077503983168919
],
[
0,
0,
2.92398217
],
[
0.8574017221866786,
2.33335623425784,
4.308489441056306
],
[
0,
0,
0
],
[
4.200701477108934,
4.66671246851568,
4.15352181316892
],
[
0.8574017221866786,
2.33335623425784,
1.384507271056307
],
[
3.3432997549222554,
2.3333562342578396,
2.769014542112613
],
[
5.104817529795693,
3.562754966963611,
5.477089803013585
],
[
2.599420112891339,
3.5627549669636114,
4.081722456923114
],
[
4.240690348500182,
1.211095886404252,
4.0817224569231145
],
[
1.7527315831175023,
1.2232666725221413,
2.700915249971101
],
[
4.933867926727008,
3.443445795993539,
8.685078174254125
],
[
2.4459091613443285,
3.4556165821114275,
7.304270967302113
],
[
4.087179396953172,
1.103957501552069,
7.304270967302113
],
[
1.5817819800488175,
1.103957501552069,
5.90890362121164
]
] |
[
[
4.971796065471153,
0,
2.769014542112613
],
[
1.7148034443733573,
4.66671246851568,
2.769014542112613
],
[
0,
0,
5.84796434
]
] |
[
3,
3,
3,
24,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.766426
| 0
| 0.060499
| 166
| 166
|
[
"Co",
"Cr",
"Li",
"O"
] |
mp-11231
|
mp-11231
|
YAl3
|
# generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26223300
_cell_length_b 4.26223300
_cell_length_c 4.26223300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3
_chemical_formula_sum 'Y1 Al3'
_cell_volume 77.43041051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.00000000 1
Al Al3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26223300
_cell_length_b 4.26223300
_cell_length_c 4.26223300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAl3
_chemical_formula_sum 'Y1 Al3'
_cell_volume 77.43041051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.00000000 1.0
Al Al3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.304932500167555e-16,
2.1311165,
2.1311165
],
[
2.1311165,
2.1311165,
2.60986500033511e-16
],
[
2.1311165,
0,
2.1311165
]
] |
[
[
4.262233,
0,
2.60986500033511e-16
],
[
-2.60986500033511e-16,
4.262233,
2.60986500033511e-16
],
[
0,
0,
4.262233
]
] |
[
39,
13,
13,
13
] |
[
1,
1,
1
] | -0.424922
| 0
| 0.012949
| 221
| 221
|
[
"Y",
"Al"
] |
mp-1209075
|
mp-1209075
|
RbYbZnTe3
|
# generated using pymatgen
data_RbYbZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80915147
_cell_length_b 8.80915147
_cell_length_c 11.75148200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.92776862
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbYbZnTe3
_chemical_formula_sum 'Rb2 Yb2 Zn2 Te6'
_cell_volume 429.13924114
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25453000 0.74547000 0.25000000 1
Rb Rb1 1 0.74547000 0.25453000 0.75000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1
Zn Zn4 1 0.53770300 0.46229700 0.25000000 1
Zn Zn5 1 0.46229700 0.53770300 0.75000000 1
Te Te6 1 0.62690500 0.37309500 0.06377900 1
Te Te7 1 0.37309500 0.62690500 0.93622100 1
Te Te8 1 0.37309500 0.62690500 0.56377900 1
Te Te9 1 0.62690500 0.37309500 0.43622100 1
Te Te10 1 0.93785900 0.06214100 0.25000000 1
Te Te11 1 0.06214100 0.93785900 0.75000000 1
|
# generated using pymatgen
data_RbYbZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27302800
_cell_length_b 17.09227399
_cell_length_c 11.75148200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbYbZnTe3
_chemical_formula_sum 'Rb4 Yb4 Zn4 Te12'
_cell_volume 858.27848136
_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 0.24547000 0.75000000 1.0
Rb Rb1 1 0.00000000 0.25453000 0.25000000 1.0
Rb Rb2 1 0.00000000 0.74547000 0.75000000 1.0
Rb Rb3 1 0.50000000 0.75453000 0.25000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn8 1 0.00000000 0.46229700 0.75000000 1.0
Zn Zn9 1 0.50000000 0.03770300 0.25000000 1.0
Zn Zn10 1 0.50000000 0.96229700 0.75000000 1.0
Zn Zn11 1 0.00000000 0.53770300 0.25000000 1.0
Te Te12 1 0.00000000 0.37309500 0.93622100 1.0
Te Te13 1 0.50000000 0.12690500 0.06377900 1.0
Te Te14 1 0.50000000 0.12690500 0.43622100 1.0
Te Te15 1 0.00000000 0.37309500 0.56377900 1.0
Te Te16 1 0.00000000 0.06214100 0.75000000 1.0
Te Te17 1 0.50000000 0.43785900 0.25000000 1.0
Te Te18 1 0.50000000 0.87309500 0.93622100 1.0
Te Te19 1 0.00000000 0.62690500 0.06377900 1.0
Te Te20 1 0.00000000 0.62690500 0.43622100 1.0
Te Te21 1 0.50000000 0.87309500 0.56377900 1.0
Te Te22 1 0.50000000 0.56214100 0.75000000 1.0
Te Te23 1 0.00000000 0.93785900 0.25000000 1.0
|
[
[
2.136513998692287,
4.19564049682759,
8.8136115
],
[
5.759721481385953e-16,
4.350496499195527,
2.937870499999999
],
[
0,
0,
0
],
[
0,
0,
5.875741
],
[
-4.750629940775742e-16,
7.901706989701,
8.8136115
],
[
2.1365139986922874,
0.6444300063221194,
2.9378704999999994
],
[
-1.1873535425454565e-16,
6.3770419650624905,
11.001984229522
],
[
2.136513998692287,
2.1690950309606283,
0.7494977704779999
],
[
2.136513998692287,
2.1690950309606283,
5.126243229521999
],
[
-1.1873535425454565e-16,
6.3770419650624905,
6.625238770478001
],
[
1.0519961130845848e-15,
1.0621309981397462,
8.8136115
],
[
2.136513998692286,
7.484005997883374,
2.9378705000000003
]
] |
[
[
4.273027997384575,
0,
1.2104503164960579e-15
],
[
-2.1365139986922883,
8.546136996023119,
5.394049575469851e-16
],
[
0,
0,
11.751482
]
] |
[
37,
37,
70,
70,
30,
30,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.127913
| 0
| 0.075103
| 63
| 63
|
[
"Rb",
"Te",
"Yb",
"Zn"
] |
mp-30612
|
mp-30612
|
Er7Rh3
|
# generated using pymatgen
data_Er7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72945012
_cell_length_b 9.72945012
_cell_length_c 6.11311600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er7Rh3
_chemical_formula_sum 'Er14 Rh6'
_cell_volume 501.15244860
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75233400 0.87616700 0.99464200 1
Er Er1 1 0.87616700 0.12383300 0.49464200 1
Er Er2 1 0.54153300 0.45846700 0.79672900 1
Er Er3 1 0.08306600 0.54153300 0.29672900 1
Er Er4 1 0.45846700 0.91693400 0.29672900 1
Er Er5 1 0.54153300 0.08306600 0.79672900 1
Er Er6 1 0.91693400 0.45846700 0.79672900 1
Er Er7 1 0.45846700 0.54153300 0.29672900 1
Er Er8 1 0.12383300 0.24766600 0.99464200 1
Er Er9 1 0.87616700 0.75233400 0.49464200 1
Er Er10 1 0.24766600 0.12383300 0.49464200 1
Er Er11 1 0.12383300 0.87616700 0.99464200 1
Er Er12 1 0.66666700 0.33333300 0.28507700 1
Er Er13 1 0.33333300 0.66666700 0.78507700 1
Rh Rh14 1 0.18957800 0.81042200 0.56093700 1
Rh Rh15 1 0.37915700 0.18957800 0.06093700 1
Rh Rh16 1 0.81042200 0.62084300 0.06093700 1
Rh Rh17 1 0.18957800 0.37915700 0.56093700 1
Rh Rh18 1 0.62084300 0.81042200 0.56093700 1
Rh Rh19 1 0.81042200 0.18957800 0.06093700 1
|
# generated using pymatgen
data_Er7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72945012
_cell_length_b 9.72945012
_cell_length_c 6.11311600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er7Rh3
_chemical_formula_sum 'Er14 Rh6'
_cell_volume 501.15245292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75233300 0.87616650 0.99464200 1.0
Er Er1 1 0.87616650 0.12383350 0.49464200 1.0
Er Er2 1 0.54153300 0.45846700 0.79672900 1.0
Er Er3 1 0.08306600 0.54153300 0.29672900 1.0
Er Er4 1 0.45846700 0.91693400 0.29672900 1.0
Er Er5 1 0.54153300 0.08306600 0.79672900 1.0
Er Er6 1 0.91693400 0.45846700 0.79672900 1.0
Er Er7 1 0.45846700 0.54153300 0.29672900 1.0
Er Er8 1 0.12383350 0.24766700 0.99464200 1.0
Er Er9 1 0.87616650 0.75233300 0.49464200 1.0
Er Er10 1 0.24766700 0.12383350 0.49464200 1.0
Er Er11 1 0.12383350 0.87616650 0.99464200 1.0
Er Er12 1 0.66666667 0.33333333 0.28507700 1.0
Er Er13 1 0.33333333 0.66666667 0.78507700 1.0
Rh Rh14 1 0.18957800 0.81042200 0.56093700 1.0
Rh Rh15 1 0.37915600 0.18957800 0.06093700 1.0
Rh Rh16 1 0.81042200 0.62084400 0.06093700 1.0
Rh Rh17 1 0.18957800 0.37915600 0.56093700 1.0
Rh Rh18 1 0.62084400 0.81042200 0.56093700 1.0
Rh Rh19 1 0.81042200 0.18957800 0.06093700 1.0
|
[
[
0.03275407552799996,
2.0868215558097134,
2.9137524692234265e-8
],
[
3.0893120755280004,
1.0434107779048567,
1.8072405096336996
],
[
1.2426192024360008,
3.86302043165962,
6.690947766186998
],
[
4.299177202436002,
7.726040863319239,
1.0787588361389088e-7
],
[
4.2991772024360015,
4.562930469189558,
1.8262227159595872
],
[
1.2426192024360014,
3.86302043165962,
3.038502461688878
],
[
1.2426192024359994,
0.6999100375299384,
4.864725069772582
],
[
4.2991772024360015,
4.562930469189558,
-1.8262225885385315
],
[
0.03275407552800198,
7.382540122944321,
-3.057484461855353
],
[
3.0893120755280004,
1.0434107779048567,
7.922209639503818
],
[
3.089312075528002,
6.339129345039465,
4.864725148510942
],
[
0.03275407552800266,
7.382540122944321,
3.0574846680147663
],
[
4.370407230068,
2.8086503002830603,
4.8647250992161535
],
[
1.313849230068002,
5.617300600566119,
7.843231222052956e-8
],
[
2.6840430503080017,
6.828575980967991,
2.0979906130708676
],
[
5.740601050308001,
5.231192635135906,
4.864720268316166
],
[
5.740601050308,
1.5973749198811864,
6.9627058705793985
],
[
2.6840430503080026,
6.828575980967991,
-2.097980692930931
],
[
2.6840430503080013,
3.194758265713273,
0.000004909332298446048
],
[
5.740601050308,
1.5973749198811864,
2.766734564577599
]
] |
[
[
6.113116,
0,
3.7432039711082357e-16
],
[
3.225933187768649e-15,
8.425950900849177,
-4.864724942351529
],
[
0,
0,
9.729450119999997
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.647701
| 0
| 0
| 186
| 186
|
[
"Er",
"Rh"
] |
mp-1228160
|
mp-1228160
|
Ba3P4O13
|
# generated using pymatgen
data_Ba3P4O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77714800
_cell_length_b 7.36389390
_cell_length_c 8.20382378
_cell_angle_alpha 82.56684399
_cell_angle_beta 75.75957075
_cell_angle_gamma 70.30241909
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3P4O13
_chemical_formula_sum 'Ba3 P4 O13'
_cell_volume 318.07739891
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35502300 0.41004000 0.77273900 1
Ba Ba1 1 0.65097100 0.58128700 0.22688500 1
Ba Ba2 1 0.99915400 0.00208400 0.99837100 1
P P3 1 0.00715000 0.78480400 0.47028600 1
P P4 1 0.00144500 0.19856100 0.53350400 1
P P5 1 0.66687000 0.80627100 0.80889000 1
P P6 1 0.33182100 0.19195100 0.19204100 1
O O7 1 0.89201500 0.70157300 0.89257300 1
O O8 1 0.10839200 0.29855600 0.10655300 1
O O9 1 0.58645100 0.02450800 0.81621900 1
O O10 1 0.41285000 0.97388000 0.18355800 1
O O11 1 0.76563500 0.75956500 0.60570900 1
O O12 1 0.23104500 0.23668000 0.39480900 1
O O13 1 0.45368000 0.71758900 0.87034100 1
O O14 1 0.54302300 0.28276900 0.13107500 1
O O15 1 0.24238400 0.62291600 0.49278400 1
O O16 1 0.04755300 0.97271000 0.52228400 1
O O17 1 0.75180100 0.31858500 0.49270900 1
O O18 1 0.94278200 0.80666700 0.30025400 1
O O19 1 0.04045500 0.22470400 0.70311700 1
|
# generated using pymatgen
data_Ba3P4O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77714800
_cell_length_b 7.36389390
_cell_length_c 8.20382378
_cell_angle_alpha 82.56684399
_cell_angle_beta 75.75957075
_cell_angle_gamma 70.30241909
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3P4O13
_chemical_formula_sum 'Ba3 P4 O13'
_cell_volume 318.07739912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35502300 0.41004000 0.77273900 1.0
Ba Ba1 1 0.65097100 0.58128700 0.22688500 1.0
Ba Ba2 1 0.99915400 0.00208400 0.99837100 1.0
P P3 1 0.00715000 0.78480400 0.47028600 1.0
P P4 1 0.00144500 0.19856100 0.53350400 1.0
P P5 1 0.66687000 0.80627100 0.80889000 1.0
P P6 1 0.33182100 0.19195100 0.19204100 1.0
O O7 1 0.89201500 0.70157300 0.89257300 1.0
O O8 1 0.10839200 0.29855600 0.10655300 1.0
O O9 1 0.58645100 0.02450800 0.81621900 1.0
O O10 1 0.41285000 0.97388000 0.18355800 1.0
O O11 1 0.76563500 0.75956500 0.60570900 1.0
O O12 1 0.23104500 0.23668000 0.39480900 1.0
O O13 1 0.45368000 0.71758900 0.87034100 1.0
O O14 1 0.54302300 0.28276900 0.13107500 1.0
O O15 1 0.24238400 0.62291600 0.49278400 1.0
O O16 1 0.04755300 0.97271000 0.52228400 1.0
O O17 1 0.75180100 0.31858500 0.49270900 1.0
O O18 1 0.94278200 0.80666700 0.30025400 1.0
O O19 1 0.04045500 0.22470400 0.70311700 1.0
|
[
[
2.938859291689105,
2.83911867534166,
7.234577800004518
],
[
4.993171337682567,
4.024833619728143,
3.3402086055815805
],
[
5.599723284940316,
0.014429624718105598,
9.612371481857746
],
[
1.8599592374797658,
5.433986179111394,
4.615958121153207
],
[
0.4685446608140211,
1.3748371946505593,
4.567988012321291
],
[
5.603926657975058,
5.582623776915412,
8.351803477987202
],
[
2.3031990550833314,
1.3290695269986026,
2.2298954327516767
],
[
6.621865360780814,
4.8576943869268225,
9.258542184205751
],
[
1.2992915529732403,
2.067202992964844,
1.3126042093561963
],
[
3.3407402151238057,
0.16969349452559115,
7.552887023590621
],
[
4.57018621677939,
6.74314919408286,
3.0203697050123637
],
[
6.0486649870848685,
5.259231237527773,
6.780805061254994
],
[
1.8426153084951922,
1.6387733101157549,
3.7927643661667116
],
[
4.204492792223936,
4.968589237927389,
8.468482191853694
],
[
3.696454139618593,
1.9578937389222657,
2.116405257403984
],
[
2.8017717871647183,
4.313072989876904,
4.980600850512346
],
[
2.5219457798663534,
6.735048109188337,
5.278969468454462
],
[
4.948588791860231,
2.2058838727532017,
5.414007835947521
],
[
7.149849489188085,
5.58536568257202,
4.571527070125339
],
[
0.7476104761931067,
1.555851436015931,
6.039806867748546
]
] |
[
[
5.599627876565027,
0,
1.4211286563502457
],
[
2.318950843984391,
6.9240041833520145,
0.9526628063302714
],
[
0,
0,
8.20382378
]
] |
[
56,
56,
56,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.112461
| 5.1274
| 0.002117
| 1
| 1
|
[
"Ba",
"O",
"P"
] |
mp-642644
|
mp-642644
|
V2H
|
# generated using pymatgen
data_V2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66696892
_cell_length_b 2.66696892
_cell_length_c 4.44359888
_cell_angle_alpha 83.90276366
_cell_angle_beta 83.90276366
_cell_angle_gamma 67.19045380
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2H
_chemical_formula_sum 'V2 H1'
_cell_volume 28.89661142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73039700 0.73039700 0.73161500 1
V V1 1 0.26960300 0.26960300 0.26838500 1
H H2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44299601
_cell_length_b 2.95138601
_cell_length_c 4.44359888
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.32603652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2H
_chemical_formula_sum 'V4 H2'
_cell_volume 57.79322305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26960300 0.00000000 0.73161500 1.0
V V1 1 0.73039700 0.00000000 0.26838500 1.0
V V2 1 0.76960300 0.50000000 0.73161500 1.0
V V3 1 0.23039700 0.50000000 0.26838500 1.0
H H4 1 0.00000000 0.00000000 0.00000000 1.0
H H5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.9871260780769192,
0.6611234869464417,
1.345338898734325
],
[
2.6742800564131235,
1.7910876789027566,
3.6648101061735026
],
[
0,
0,
0
]
] |
[
[
2.651882059828019,
0,
0.283275062453914
],
[
1.0095240746620235,
2.452211165849198,
0.283275062453914
],
[
0,
0,
4.44359888
]
] |
[
23,
23,
1
] |
[
1,
1,
1
] | -0.198217
| 0
| 0
| 12
| 12
|
[
"V",
"H"
] |
mp-1095472
|
mp-1095472
|
ZrGeIr
|
# generated using pymatgen
data_ZrGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07845700
_cell_length_b 6.62580600
_cell_length_c 7.60323400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeIr
_chemical_formula_sum 'Zr4 Ge4 Ir4'
_cell_volume 205.46268554
_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 0.25000000 0.02151400 0.81425900 1
Zr Zr1 1 0.25000000 0.52151400 0.68574100 1
Zr Zr2 1 0.75000000 0.97848600 0.18574100 1
Zr Zr3 1 0.75000000 0.47848600 0.31425900 1
Ge Ge4 1 0.25000000 0.76975300 0.37955200 1
Ge Ge5 1 0.25000000 0.26975300 0.12044800 1
Ge Ge6 1 0.75000000 0.23024700 0.62044800 1
Ge Ge7 1 0.75000000 0.73024700 0.87955200 1
Ir Ir8 1 0.25000000 0.15195100 0.43802900 1
Ir Ir9 1 0.25000000 0.65195100 0.06197100 1
Ir Ir10 1 0.75000000 0.84804900 0.56197100 1
Ir Ir11 1 0.75000000 0.34804900 0.93802900 1
|
# generated using pymatgen
data_ZrGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07845700
_cell_length_b 6.62580600
_cell_length_c 7.60323400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrGeIr
_chemical_formula_sum 'Zr4 Ge4 Ir4'
_cell_volume 205.46268554
_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 0.25000000 0.02151400 0.18574100 1.0
Zr Zr1 1 0.25000000 0.52151400 0.31425900 1.0
Zr Zr2 1 0.75000000 0.97848600 0.81425900 1.0
Zr Zr3 1 0.75000000 0.47848600 0.68574100 1.0
Ge Ge4 1 0.25000000 0.76975300 0.62044800 1.0
Ge Ge5 1 0.25000000 0.26975300 0.87955200 1.0
Ge Ge6 1 0.75000000 0.23024700 0.37955200 1.0
Ge Ge7 1 0.75000000 0.73024700 0.12044800 1.0
Ir Ir8 1 0.25000000 0.15195100 0.56197100 1.0
Ir Ir9 1 0.25000000 0.65195100 0.93802900 1.0
Ir Ir10 1 0.75000000 0.84804900 0.43802900 1.0
Ir Ir11 1 0.75000000 0.34804900 0.06197100 1.0
|
[
[
1.01961425,
0.142547590284,
6.191001713605999
],
[
1.0196142499999998,
3.4554505902840003,
5.213849286394001
],
[
3.0588427499999997,
6.483258409716,
1.4122322863940004
],
[
3.05884275,
3.170355409716,
2.3893847136060002
],
[
1.0196142499999998,
5.1002340459180004,
2.8858226711680004
],
[
1.01961425,
1.787331045918,
0.9157943288320001
],
[
3.05884275,
1.525571954082,
4.717411328832
],
[
3.0588427499999997,
4.838474954082,
6.687439671168
],
[
1.01961425,
1.006797847506,
3.330436985786
],
[
1.0196142499999998,
4.319700847506,
0.4711800142140003
],
[
3.0588427499999997,
5.6190081524940005,
4.272797014214
],
[
3.05884275,
2.3061051524939997,
7.132053985786
]
] |
[
[
4.078457,
0,
2.4973346552550584e-16
],
[
-4.057136054835664e-16,
6.625806,
4.057136054835664e-16
],
[
0,
0,
7.603234
]
] |
[
40,
40,
40,
40,
32,
32,
32,
32,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.891626
| 0
| 0
| 62
| 62
|
[
"Ge",
"Ir",
"Zr"
] |
mp-12058
|
mp-12058
|
Er(PRu)2
|
# generated using pymatgen
data_Er(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54782313
_cell_length_b 5.54782313
_cell_length_c 5.54782313
_cell_angle_alpha 137.15109776
_cell_angle_beta 137.15109776
_cell_angle_gamma 62.20565176
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(PRu)2
_chemical_formula_sum 'Er1 P2 Ru2'
_cell_volume 78.03004471
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 0.62397400 0.62397400 0.00000000 1
P P2 1 0.37602600 0.37602600 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_Er(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05295200
_cell_length_b 4.05295200
_cell_length_c 9.50055399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(PRu)2
_chemical_formula_sum 'Er2 P4 Ru4'
_cell_volume 156.06008904
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.50000000 0.50000000 0.87602600 1.0
P P3 1 0.00000000 0.00000000 0.62397400 1.0
P P4 1 0.00000000 0.00000000 0.37602600 1.0
P P5 1 0.50000000 0.50000000 0.12397400 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
],
[
1.9917167247469003,
2.326115324084437,
-0.4719383888851008
],
[
1.2002700002559048,
1.4017889220611353,
3.0588848824830386
],
[
0.5075434984007627,
2.7959281846091795,
1.2934732468216639
],
[
2.6844432266020424,
0.9319760615363932,
1.2934732467762746
]
] |
[
[
3.772893090702682,
0,
-1.48043831824642
],
[
-0.580906365699877,
3.727904246145573,
-1.4804383181556418
],
[
0,
0,
5.54782313
]
] |
[
68,
15,
15,
44,
44
] |
[
1,
1,
1
] | -1.031462
| 0
| 0
| 139
| 139
|
[
"Er",
"P",
"Ru"
] |
mp-1209823
|
mp-1209823
|
Ni2PPd
|
# generated using pymatgen
data_Ni2PPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57853977
_cell_length_b 4.57853977
_cell_length_c 6.55722000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.43276013
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2PPd
_chemical_formula_sum 'Ni4 P2 Pd2'
_cell_volume 96.46140231
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85271600 0.14728400 0.05466100 1
Ni Ni1 1 0.14728400 0.85271600 0.94533900 1
Ni Ni2 1 0.14728400 0.85271600 0.55466100 1
Ni Ni3 1 0.85271600 0.14728400 0.44533900 1
P P4 1 0.26865400 0.73134600 0.25000000 1
P P5 1 0.73134600 0.26865400 0.75000000 1
Pd Pd6 1 0.55480700 0.44519300 0.25000000 1
Pd Pd7 1 0.44519300 0.55480700 0.75000000 1
|
# generated using pymatgen
data_Ni2PPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47228800
_cell_length_b 8.47321201
_cell_length_c 6.55722000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2PPd
_chemical_formula_sum 'Ni8 P4 Pd4'
_cell_volume 192.92280499
_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
Ni Ni0 1 0.00000000 0.14728400 0.55466100 1.0
Ni Ni1 1 0.50000000 0.35271600 0.44533900 1.0
Ni Ni2 1 0.50000000 0.35271600 0.05466100 1.0
Ni Ni3 1 0.00000000 0.14728400 0.94533900 1.0
Ni Ni4 1 0.50000000 0.64728400 0.55466100 1.0
Ni Ni5 1 0.00000000 0.85271600 0.44533900 1.0
Ni Ni6 1 0.00000000 0.85271600 0.05466100 1.0
Ni Ni7 1 0.50000000 0.64728400 0.94533900 1.0
P P8 1 0.50000000 0.23134600 0.75000000 1.0
P P9 1 0.00000000 0.26865400 0.25000000 1.0
P P10 1 0.00000000 0.73134600 0.75000000 1.0
P P11 1 0.50000000 0.76865400 0.25000000 1.0
Pd Pd12 1 0.00000000 0.44519300 0.75000000 1.0
Pd Pd13 1 0.50000000 0.05480700 0.25000000 1.0
Pd Pd14 1 0.50000000 0.94519300 0.75000000 1.0
Pd Pd15 1 0.00000000 0.55480700 0.25000000 1.0
|
[
[
-4.294791024714163e-16,
1.247968557304466,
6.198795797580001
],
[
1.736144001716423,
2.988637446417821,
0.3584242024200008
],
[
1.736144001716423,
2.988637446417821,
2.920185797580001
],
[
-4.294791024714163e-16,
1.247968557304466,
3.6370342024200006
],
[
1.7361440017164234,
1.960243705074273,
4.917915000000001
],
[
-8.556692742379159e-16,
2.2763622986480145,
1.6393050000000005
],
[
-8.567456463295619e-16,
3.7722146732302724,
4.917915000000001
],
[
1.7361440017164236,
0.46439133049201486,
1.6393050000000007
]
] |
[
[
3.4722880034328476,
0,
9.83619137364262e-16
],
[
-1.7361440017164247,
4.2366060037222875,
2.8035470370496793e-16
],
[
0,
0,
6.55722
]
] |
[
28,
28,
28,
28,
15,
15,
46,
46
] |
[
1,
1,
1
] | -0.481918
| 0
| 0
| 63
| 63
|
[
"Ni",
"P",
"Pd"
] |
mp-978857
|
mp-978857
|
SrHgO2
|
# generated using pymatgen
data_SrHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79838103
_cell_length_b 6.79838103
_cell_length_c 6.79838099
_cell_angle_alpha 33.33543616
_cell_angle_beta 33.33543616
_cell_angle_gamma 33.33543316
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHgO2
_chemical_formula_sum 'Sr1 Hg1 O2'
_cell_volume 84.48886608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.89601400 0.89601400 0.89601400 1
O O3 1 0.10398600 0.10398600 0.10398600 1
|
# generated using pymatgen
data_SrHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89983416
_cell_length_b 3.89983416
_cell_length_c 19.24410921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHgO2
_chemical_formula_sum 'Sr3 Hg3 O6'
_cell_volume 253.46659079
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666667 0.33333333 0.83333333 1.0
Sr Sr1 1 0.33333333 0.66666667 0.16666667 1.0
Sr Sr2 1 1.00000000 1.00000000 0.50000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg4 1 0.66666667 0.33333333 0.33333333 1.0
Hg Hg5 1 0.33333333 0.66666667 0.66666667 1.0
O O6 1 0.00000000 0.00000000 0.89601400 1.0
O O7 1 0.33333333 0.66666667 0.77065267 1.0
O O8 1 0.66666667 0.33333333 0.22934733 1.0
O O9 1 0.00000000 0.00000000 0.10398600 1.0
O O10 1 0.33333333 0.66666667 0.56268067 1.0
O O11 1 0.66666667 0.33333333 0.43731933 1.0
|
[
[
2.7182612449329207,
1.6632573766952694,
4.517744108396005
],
[
0,
0,
0
],
[
4.871200262234653,
2.980603790244471,
4.125288731585236
],
[
0.5653222276311894,
0.3459109631460686,
4.910199485206775
]
] |
[
[
3.735979871605795,
0,
1.118553613396006
],
[
1.700542618260047,
3.326514753390539,
1.118553613396006
],
[
0,
0,
6.79838099
]
] |
[
38,
80,
8,
8
] |
[
1,
1,
1
] | -2.042306
| 2.2989
| 0
| 166
| 166
|
[
"Hg",
"O",
"Sr"
] |
mp-1105130
|
mp-1105130
|
PrInO3
|
# generated using pymatgen
data_PrInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71338200
_cell_length_b 5.99991100
_cell_length_c 8.32512700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrInO3
_chemical_formula_sum 'Pr4 In4 O12'
_cell_volume 285.38355124
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.01744100 0.94056600 0.25000000 1
Pr Pr1 1 0.48255900 0.44056600 0.25000000 1
Pr Pr2 1 0.98255900 0.05943400 0.75000000 1
Pr Pr3 1 0.51744100 0.55943400 0.75000000 1
In In4 1 0.00000000 0.50000000 0.00000000 1
In In5 1 0.50000000 0.00000000 0.50000000 1
In In6 1 0.00000000 0.50000000 0.50000000 1
In In7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.62164800 0.05183300 0.25000000 1
O O9 1 0.87835200 0.55183300 0.25000000 1
O O10 1 0.37835200 0.94816700 0.75000000 1
O O11 1 0.12164800 0.44816700 0.75000000 1
O O12 1 0.30778300 0.69493500 0.06385900 1
O O13 1 0.19221700 0.19493500 0.43614100 1
O O14 1 0.69221700 0.30506500 0.56385900 1
O O15 1 0.80778300 0.80506500 0.93614100 1
O O16 1 0.69221700 0.30506500 0.93614100 1
O O17 1 0.80778300 0.80506500 0.56385900 1
O O18 1 0.30778300 0.69493500 0.43614100 1
O O19 1 0.19221700 0.19493500 0.06385900 1
|
# generated using pymatgen
data_PrInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71338200
_cell_length_b 5.99991100
_cell_length_c 8.32512700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrInO3
_chemical_formula_sum 'Pr4 In4 O12'
_cell_volume 285.38355124
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.01744100 0.94056600 0.25000000 1.0
Pr Pr1 1 0.48255900 0.44056600 0.25000000 1.0
Pr Pr2 1 0.98255900 0.05943400 0.75000000 1.0
Pr Pr3 1 0.51744100 0.55943400 0.75000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.50000000 0.00000000 0.50000000 1.0
In In6 1 0.00000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.62164800 0.05183300 0.25000000 1.0
O O9 1 0.87835200 0.55183300 0.25000000 1.0
O O10 1 0.37835200 0.94816700 0.75000000 1.0
O O11 1 0.12164800 0.44816700 0.75000000 1.0
O O12 1 0.30778300 0.69493500 0.06385900 1.0
O O13 1 0.19221700 0.19493500 0.43614100 1.0
O O14 1 0.69221700 0.30506500 0.56385900 1.0
O O15 1 0.80778300 0.80506500 0.93614100 1.0
O O16 1 0.69221700 0.30506500 0.93614100 1.0
O O17 1 0.80778300 0.80506500 0.56385900 1.0
O O18 1 0.30778300 0.69493500 0.43614100 1.0
O O19 1 0.19221700 0.19493500 0.06385900 1.0
|
[
[
0.09964709546199967,
5.643312289626,
2.0812817500000005
],
[
2.757043904538,
2.643356789626,
2.0812817500000005
],
[
5.613734904538,
0.356598710374,
6.243845250000001
],
[
2.956338095462,
3.356554210374,
6.243845250000001
],
[
-1.8369429503297488e-16,
2.9999555,
1.8369429503297488e-16
],
[
2.856691,
0,
4.1625635
],
[
-1.8369429503297488e-16,
2.9999555,
4.1625635
],
[
2.856691,
0,
1.7492187446515258e-16
],
[
3.551712493536,
0.310993386863,
2.0812817500000005
],
[
5.018360506464,
3.310948886863,
2.0812817500000005
],
[
2.161669506464,
5.688917613137,
6.243845250000001
],
[
0.695021493536,
2.688962113137,
6.243845250000001
],
[
1.7584818521059997,
4.169548150784999,
0.5316342850930004
],
[
1.098209147894,
1.169592650785,
3.6309292149070003
],
[
3.954900147894,
1.830362849215,
4.694197785093
],
[
4.615172852106,
4.830318349215,
7.793492714907001
],
[
3.954900147894,
1.830362849215,
7.793492714907001
],
[
4.615172852106,
4.830318349215,
4.694197785093
],
[
1.7584818521059997,
4.169548150784999,
3.6309292149070003
],
[
1.098209147894,
1.169592650785,
0.5316342850930001
]
] |
[
[
5.713382,
0,
3.4984374893030515e-16
],
[
-3.6738859006594976e-16,
5.999911,
3.6738859006594976e-16
],
[
0,
0,
8.325127
]
] |
[
59,
59,
59,
59,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.860685
| 2.6361
| 0.005396
| 62
| 62
|
[
"In",
"O",
"Pr"
] |
mp-1105932
|
mp-1105932
|
Li2MgSi
|
# generated using pymatgen
data_Li2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36734900
_cell_length_b 6.36734900
_cell_length_c 6.36734900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgSi
_chemical_formula_sum 'Li8 Mg4 Si4'
_cell_volume 258.15227920
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Li Li2 1 0.50000000 0.00000000 0.50000000 1
Li Li3 1 0.00000000 0.50000000 0.50000000 1
Li Li4 1 0.27201300 0.27201300 0.72798700 1
Li Li5 1 0.27201300 0.72798700 0.27201300 1
Li Li6 1 0.72798700 0.27201300 0.27201300 1
Li Li7 1 0.72798700 0.72798700 0.72798700 1
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1
Mg Mg10 1 0.00000000 0.50000000 0.00000000 1
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1
Si Si12 1 0.74749600 0.74749600 0.25250400 1
Si Si13 1 0.74749600 0.25250400 0.74749600 1
Si Si14 1 0.25250400 0.74749600 0.74749600 1
Si Si15 1 0.25250400 0.25250400 0.25250400 1
|
# generated using pymatgen
data_Li2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36734900
_cell_length_b 6.36734900
_cell_length_c 6.36734900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgSi
_chemical_formula_sum 'Li8 Mg4 Si4'
_cell_volume 258.15227920
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
Li Li4 1 0.27201300 0.27201300 0.72798700 1.0
Li Li5 1 0.27201300 0.72798700 0.27201300 1.0
Li Li6 1 0.72798700 0.27201300 0.27201300 1.0
Li Li7 1 0.72798700 0.72798700 0.72798700 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Si Si12 1 0.74749600 0.74749600 0.25250400 1.0
Si Si13 1 0.74749600 0.25250400 0.74749600 1.0
Si Si14 1 0.25250400 0.74749600 0.74749600 1.0
Si Si15 1 0.25250400 0.25250400 0.25250400 1.0
|
[
[
3.1836745,
3.1836745,
3.1836745000000004
],
[
3.1836745,
3.1836745,
3.89887678595205e-16
],
[
3.1836745,
0,
3.1836745
],
[
-1.949438392976025e-16,
3.1836745,
3.1836745
],
[
1.7320017035370001,
1.7320017035370001,
4.635347296463
],
[
1.732001703537,
4.635347296463,
1.7320017035370003
],
[
4.635347296463,
1.7320017035370001,
1.7320017035370003
],
[
4.635347296463,
4.635347296463,
4.635347296463001
],
[
0,
0,
0
],
[
0,
0,
3.1836745
],
[
-1.949438392976025e-16,
3.1836745,
1.949438392976025e-16
],
[
3.1836745,
0,
1.949438392976025e-16
],
[
4.7595679081040005,
4.7595679081040005,
1.6077810918960007
],
[
4.7595679081040005,
1.607781091896,
4.7595679081040005
],
[
1.6077810918959998,
4.7595679081040005,
4.7595679081040005
],
[
1.607781091896,
1.607781091896,
1.6077810918960003
]
] |
[
[
6.367349,
0,
3.89887678595205e-16
],
[
-3.89887678595205e-16,
6.367349,
3.89887678595205e-16
],
[
0,
0,
6.367349
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.228104
| 0.218
| 0
| 215
| 215
|
[
"Li",
"Mg",
"Si"
] |
mp-1101261
|
mp-1101261
|
VCr2O6
|
# generated using pymatgen
data_VCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55332900
_cell_length_b 4.55332900
_cell_length_c 8.85673200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCr2O6
_chemical_formula_sum 'V2 Cr4 O12'
_cell_volume 183.62489734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
V V1 1 0.50000000 0.50000000 0.50000000 1
Cr Cr2 1 0.00000000 0.00000000 0.33395500 1
Cr Cr3 1 0.00000000 0.00000000 0.66604500 1
Cr Cr4 1 0.50000000 0.50000000 0.16604500 1
Cr Cr5 1 0.50000000 0.50000000 0.83395500 1
O O6 1 0.19462800 0.80537200 0.16044000 1
O O7 1 0.19977900 0.80022100 0.50000000 1
O O8 1 0.19462800 0.80537200 0.83956000 1
O O9 1 0.30022100 0.30022100 0.00000000 1
O O10 1 0.30537200 0.30537200 0.33956000 1
O O11 1 0.30537200 0.30537200 0.66044000 1
O O12 1 0.69977900 0.69977900 0.00000000 1
O O13 1 0.69462800 0.69462800 0.33956000 1
O O14 1 0.69462800 0.69462800 0.66044000 1
O O15 1 0.80537200 0.19462800 0.16044000 1
O O16 1 0.80022100 0.19977900 0.50000000 1
O O17 1 0.80537200 0.19462800 0.83956000 1
|
# generated using pymatgen
data_VCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55332900
_cell_length_b 4.55332900
_cell_length_c 8.85673200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCr2O6
_chemical_formula_sum 'V2 Cr4 O12'
_cell_volume 183.62489734
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.33395500 1.0
Cr Cr3 1 0.00000000 0.00000000 0.66604500 1.0
Cr Cr4 1 0.50000000 0.50000000 0.16604500 1.0
Cr Cr5 1 0.50000000 0.50000000 0.83395500 1.0
O O6 1 0.19462800 0.80537200 0.16044000 1.0
O O7 1 0.19977900 0.80022100 0.50000000 1.0
O O8 1 0.19462800 0.80537200 0.83956000 1.0
O O9 1 0.30022100 0.30022100 0.00000000 1.0
O O10 1 0.30537200 0.30537200 0.33956000 1.0
O O11 1 0.30537200 0.30537200 0.66044000 1.0
O O12 1 0.69977900 0.69977900 0.00000000 1.0
O O13 1 0.69462800 0.69462800 0.33956000 1.0
O O14 1 0.69462800 0.69462800 0.66044000 1.0
O O15 1 0.80537200 0.19462800 0.16044000 1.0
O O16 1 0.80022100 0.19977900 0.50000000 1.0
O O17 1 0.80537200 0.19462800 0.83956000 1.0
|
[
[
0,
0,
0
],
[
2.2766645,
2.2766645,
4.428366
],
[
0,
0,
2.95774993506
],
[
0,
0,
5.898982064939999
],
[
2.2766645,
2.2766645,
1.4706160649400002
],
[
2.2766645,
2.2766645,
7.386115935059999
],
[
0.8862053166119997,
3.6671236833879997,
1.42097408208
],
[
0.9096595142909998,
3.6436694857089997,
4.428366
],
[
0.8862053166119997,
3.6671236833879997,
7.435757917919999
],
[
1.367004985709,
1.367004985709,
1.674098280167e-16
],
[
1.3904591833879998,
1.3904591833879998,
3.0073919179199997
],
[
1.3904591833879998,
1.3904591833879998,
5.8493400820799994
],
[
3.186324014291,
3.186324014291,
3.9021215051478183e-16
],
[
3.162869816612,
3.162869816612,
3.0073919179199997
],
[
3.162869816612,
3.162869816612,
5.84934008208
],
[
3.6671236833879997,
0.886205316612,
1.42097408208
],
[
3.6436694857089997,
0.909659514291,
4.428366
],
[
3.6671236833879997,
0.886205316612,
7.435757917919999
]
] |
[
[
4.553329,
0,
2.788109892657409e-16
],
[
-2.788109892657409e-16,
4.553329,
2.788109892657409e-16
],
[
0,
0,
8.856732
]
] |
[
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.213218
| 0
| 0.044458
| 136
| 136
|
[
"Cr",
"O",
"V"
] |
mp-1216439
|
mp-1216439
|
V6CoNi
|
# generated using pymatgen
data_V6CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65114800
_cell_length_b 4.65114800
_cell_length_c 4.65114800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6CoNi
_chemical_formula_sum 'V6 Co1 Ni1'
_cell_volume 100.61911128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.74970400 1
V V1 1 0.50000000 0.25029600 0.00000000 1
V V2 1 0.74970400 0.00000000 0.50000000 1
V V3 1 0.00000000 0.50000000 0.25029600 1
V V4 1 0.50000000 0.74970400 0.00000000 1
V V5 1 0.25029600 0.00000000 0.50000000 1
Co Co6 1 0.50000000 0.50000000 0.50000000 1
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V6CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65114800
_cell_length_b 4.65114800
_cell_length_c 4.65114800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6CoNi
_chemical_formula_sum 'V6 Co1 Ni1'
_cell_volume 100.61911128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.74970400 1.0
V V1 1 0.50000000 0.25029600 0.00000000 1.0
V V2 1 0.74970400 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.25029600 1.0
V V4 1 0.50000000 0.74970400 0.00000000 1.0
V V5 1 0.25029600 0.00000000 0.50000000 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.4240033776401535e-16,
2.325574,
3.4869842601920005
],
[
2.325574,
1.164163739808,
2.1368480764597933e-16
],
[
3.486984260192,
0,
2.325574
],
[
-1.4240033776401535e-16,
2.325574,
1.1641637398080003
],
[
2.325574,
3.486984260192,
3.5591654341008206e-16
],
[
1.164163739808,
0,
2.325574
],
[
2.325574,
2.325574,
2.3255740000000005
],
[
0,
0,
0
]
] |
[
[
4.651148,
0,
2.848006755280307e-16
],
[
-2.848006755280307e-16,
4.651148,
2.848006755280307e-16
],
[
0,
0,
4.651148
]
] |
[
23,
23,
23,
23,
23,
23,
27,
28
] |
[
1,
1,
1
] | -0.175713
| 0
| 0.000511
| 200
| 200
|
[
"Co",
"Ni",
"V"
] |
mp-8479
|
mp-8479
|
Tl4SiS4
|
# generated using pymatgen
data_Tl4SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75744255
_cell_length_b 8.75744255
_cell_length_c 7.80755750
_cell_angle_alpha 72.29889034
_cell_angle_beta 72.29889034
_cell_angle_gamma 84.38294774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4SiS4
_chemical_formula_sum 'Tl8 Si2 S8'
_cell_volume 543.41778713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80829300 0.78472900 0.07698100 1
Tl Tl1 1 0.78472900 0.80829300 0.57698100 1
Tl Tl2 1 0.42321700 0.96486400 0.03701300 1
Tl Tl3 1 0.96486400 0.42321700 0.53701300 1
Tl Tl4 1 0.98973200 0.26298100 0.07813800 1
Tl Tl5 1 0.26298100 0.98973200 0.57813800 1
Tl Tl6 1 0.58109800 0.36846500 0.00721600 1
Tl Tl7 1 0.36846500 0.58109800 0.50721600 1
Si Si8 1 0.20225800 0.61747000 0.02794900 1
Si Si9 1 0.61747000 0.20225800 0.52794900 1
S S10 1 0.77102900 0.09476800 0.69975200 1
S S11 1 0.38132400 0.23402600 0.70441600 1
S S12 1 0.23402600 0.38132400 0.20441600 1
S S13 1 0.43057100 0.71148400 0.84333700 1
S S14 1 0.60662600 0.05546400 0.35639800 1
S S15 1 0.05546400 0.60662600 0.85639800 1
S S16 1 0.71148400 0.43057100 0.34333700 1
S S17 1 0.09476800 0.77102900 0.19975200 1
|
# generated using pymatgen
data_Tl4SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.97685800
_cell_length_b 11.76317800
_cell_length_c 7.80755750
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.22863203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl4SiS4
_chemical_formula_sum 'Tl16 Si4 S16'
_cell_volume 1086.83557408
_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 0.29651100 0.48821800 0.92301900 1.0
Tl Tl1 1 0.29651100 0.51178200 0.42301900 1.0
Tl Tl2 1 0.19404050 0.77082350 0.96298700 1.0
Tl Tl3 1 0.19404050 0.22917650 0.46298700 1.0
Tl Tl4 1 0.12635650 0.13662450 0.92186200 1.0
Tl Tl5 1 0.12635650 0.86337550 0.42186200 1.0
Tl Tl6 1 0.97478150 0.39368350 0.99278400 1.0
Tl Tl7 1 0.97478150 0.60631650 0.49278400 1.0
Tl Tl8 1 0.79651100 0.98821800 0.92301900 1.0
Tl Tl9 1 0.79651100 0.01178200 0.42301900 1.0
Tl Tl10 1 0.69404050 0.27082350 0.96298700 1.0
Tl Tl11 1 0.69404050 0.72917650 0.46298700 1.0
Tl Tl12 1 0.62635650 0.63662450 0.92186200 1.0
Tl Tl13 1 0.62635650 0.36337550 0.42186200 1.0
Tl Tl14 1 0.47478150 0.89368350 0.99278400 1.0
Tl Tl15 1 0.47478150 0.10631650 0.49278400 1.0
Si Si16 1 0.90986400 0.70760600 0.97205100 1.0
Si Si17 1 0.90986400 0.29239400 0.47205100 1.0
Si Si18 1 0.40986400 0.20760600 0.97205100 1.0
Si Si19 1 0.40986400 0.79239400 0.47205100 1.0
S S20 1 0.93289850 0.16186950 0.30024800 1.0
S S21 1 0.80767500 0.42635100 0.29558400 1.0
S S22 1 0.80767500 0.57364900 0.79558400 1.0
S S23 1 0.07102750 0.64045650 0.15666300 1.0
S S24 1 0.83104500 0.22441900 0.64360200 1.0
S S25 1 0.83104500 0.77558100 0.14360200 1.0
S S26 1 0.07102750 0.35954350 0.65666300 1.0
S S27 1 0.93289850 0.83813050 0.80024800 1.0
S S28 1 0.43289850 0.66186950 0.30024800 1.0
S S29 1 0.30767500 0.92635100 0.29558400 1.0
S S30 1 0.30767500 0.07364900 0.79558400 1.0
S S31 1 0.57102750 0.14045650 0.15666300 1.0
S S32 1 0.33104500 0.72441900 0.64360200 1.0
S S33 1 0.33104500 0.27558100 0.14360200 1.0
S S34 1 0.57102750 0.85954350 0.65666300 1.0
S S35 1 0.43289850 0.33813050 0.80024800 1.0
|
[
[
7.4081340372483835,
1.7959364630456165,
4.054541484823651
],
[
3.629761529469503,
1.5993496175568747,
3.0537536659773923
],
[
7.2512080975599,
0.2931283060215751,
7.367296039440466
],
[
4.897996477946653,
4.811914382173353,
1.901187574551225
],
[
8.715098739204503,
6.148711605638554,
2.910080276226441
],
[
3.163663411582192,
0.08566260946691515,
7.464661035006988
],
[
8.976636001872482,
5.2686926441067925,
6.566612990011508
],
[
4.7215322486567874,
3.4947641635089486,
7.059521700827092
],
[
8.194567853106852,
3.191324308470903,
9.62162471506862
],
[
5.522554552536896,
6.655303993120003,
5.1543871424345635
],
[
4.515731219202294,
7.5520583651105335,
3.4938971998623374
],
[
4.129906339104878,
6.390273823900586,
6.776276626488317
],
[
7.47745595123283,
5.161414158020402,
9.126920722413749
],
[
1.8927293890371661,
2.4069958543978016,
5.605951409792394
],
[
7.168672247975732,
7.879958949692502,
5.7824252010141075
],
[
2.059978790543695,
3.2817923000037457,
8.949805096899135
],
[
6.3199989094512175,
4.750562334060799,
4.573612125771733
],
[
6.529518079213327,
1.9102311406553505,
10.023492881819948
]
] |
[
[
7.4379133184791995,
0,
2.373899657229848
],
[
2.521467006419959,
8.342677197790769,
0.8571705346942452
],
[
0,
0,
8.75744255
]
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.759244
| 2.0501
| 0
| 9
| 9
|
[
"S",
"Si",
"Tl"
] |
mp-27496
|
mp-27496
|
YUO4
|
# generated using pymatgen
data_YUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78802300
_cell_length_b 3.78802300
_cell_length_c 5.38699300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YUO4
_chemical_formula_sum 'Y1 U1 O4'
_cell_volume 77.29859956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.76196100 1
O O3 1 0.00000000 0.50000000 0.23803900 1
O O4 1 0.50000000 0.00000000 0.23803900 1
O O5 1 0.00000000 0.50000000 0.76196100 1
|
# generated using pymatgen
data_YUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78802300
_cell_length_b 3.78802300
_cell_length_c 5.38699300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YUO4
_chemical_formula_sum 'Y1 U1 O4'
_cell_volume 77.29859956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.76196100 1.0
O O3 1 0.00000000 0.50000000 0.23803900 1.0
O O4 1 0.50000000 0.00000000 0.23803900 1.0
O O5 1 0.00000000 0.50000000 0.76196100 1.0
|
[
[
1.8940114999999997,
1.8940115,
2.6934965000000006
],
[
0,
0,
0
],
[
1.8940115,
0,
4.1046785732730005
],
[
-1.1597475605116386e-16,
1.8940115,
1.2823144267270001
],
[
1.8940115,
0,
1.2823144267270001
],
[
-1.1597475605116386e-16,
1.8940115,
4.1046785732730005
]
] |
[
[
3.788023,
0,
2.319495121023277e-16
],
[
-2.319495121023277e-16,
3.788023,
2.319495121023277e-16
],
[
0,
0,
5.386993
]
] |
[
39,
92,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.903174
| 0
| 0
| 123
| 123
|
[
"O",
"U",
"Y"
] |
mp-23083
|
mp-23083
|
KAs4BrO6
|
# generated using pymatgen
data_KAs4BrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34714576
_cell_length_b 5.34714576
_cell_length_c 9.23111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999707
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAs4BrO6
_chemical_formula_sum 'K1 As4 Br1 O6'
_cell_volume 228.57494129
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
As As1 1 0.33333300 0.66666700 0.79220500 1
As As2 1 0.66666700 0.33333300 0.79220500 1
As As3 1 0.66666700 0.33333300 0.20779500 1
As As4 1 0.33333300 0.66666700 0.20779500 1
Br Br5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.50000000 0.50000000 0.31587500 1
O O7 1 0.00000000 0.50000000 0.68412500 1
O O8 1 0.50000000 0.50000000 0.68412500 1
O O9 1 0.50000000 0.00000000 0.68412500 1
O O10 1 0.00000000 0.50000000 0.31587500 1
O O11 1 0.50000000 0.00000000 0.31587500 1
|
# generated using pymatgen
data_KAs4BrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34714576
_cell_length_b 5.34714576
_cell_length_c 9.23111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAs4BrO6
_chemical_formula_sum 'K1 As4 Br1 O6'
_cell_volume 228.57493429
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
As As1 1 0.33333333 0.66666667 0.79220500 1.0
As As2 1 0.66666667 0.33333333 0.79220500 1.0
As As3 1 0.66666667 0.33333333 0.20779500 1.0
As As4 1 0.33333333 0.66666667 0.20779500 1.0
Br Br5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.50000000 0.50000000 0.31587500 1.0
O O7 1 0.00000000 0.50000000 0.68412500 1.0
O O8 1 0.50000000 0.50000000 0.68412500 1.0
O O9 1 0.50000000 0.00000000 0.68412500 1.0
O O10 1 0.00000000 0.50000000 0.31587500 1.0
O O11 1 0.50000000 0.00000000 0.31587500 1.0
|
[
[
0,
0,
4.615555
],
[
2.6735729984043455,
1.5435879991791561,
1.9181785024500004
],
[
1.7280359363294706e-15,
3.087175998358311,
1.9181785024500002
],
[
1.7280359363294706e-15,
3.087175998358311,
7.31293149755
],
[
2.6735729984043455,
1.5435879991791561,
7.312931497550001
],
[
0,
0,
0
],
[
8.881784197001252e-16,
4.630763997537468,
6.315233128750002
],
[
4.010359497606518,
2.3153819987687343,
2.9158768712500014
],
[
8.881784197001252e-16,
4.630763997537468,
2.915876871250001
],
[
1.3367864992021734,
2.3153819987687334,
2.915876871250001
],
[
4.010359497606518,
2.3153819987687343,
6.315233128750001
],
[
1.3367864992021734,
2.3153819987687334,
6.31523312875
]
] |
[
[
5.347145996808691,
0,
1.5147231818161159e-15
],
[
-2.6735729984043446,
4.630763997537468,
3.2741824697791713e-16
],
[
0,
0,
9.23111
]
] |
[
19,
33,
33,
33,
33,
35,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.712931
| 2.8419
| 0
| 191
| 191
|
[
"As",
"Br",
"K",
"O"
] |
mp-867500
|
mp-867500
|
PuI2
|
# generated using pymatgen
data_PuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79224000
_cell_length_b 7.79224000
_cell_length_c 4.57504000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuI2
_chemical_formula_sum 'Pu2 I4'
_cell_volume 277.79187306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.50000000 0.00000000 1
Pu Pu1 1 0.00000000 0.00000000 0.50000000 1
I I2 1 0.79519300 0.79519300 0.00000000 1
I I3 1 0.20480700 0.20480700 0.00000000 1
I I4 1 0.70480700 0.29519300 0.50000000 1
I I5 1 0.29519300 0.70480700 0.50000000 1
|
# generated using pymatgen
data_PuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79224000
_cell_length_b 7.79224000
_cell_length_c 4.57504000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuI2
_chemical_formula_sum 'Pu2 I4'
_cell_volume 277.79187306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.50000000 0.00000000 1.0
Pu Pu1 1 0.00000000 0.00000000 0.50000000 1.0
I I2 1 0.79519300 0.79519300 0.00000000 1.0
I I3 1 0.20480700 0.20480700 0.00000000 1.0
I I4 1 0.29519300 0.70480700 0.50000000 1.0
I I5 1 0.70480700 0.29519300 0.50000000 1.0
|
[
[
4.57504,
3.89612,
3.8961200000000002
],
[
2.28752,
0,
1.4007020229927768e-16
],
[
-3.7941607298209275e-16,
6.19633470232,
6.196334702320001
],
[
4.57504,
1.5959052976800001,
1.5959052976800003
],
[
2.2875199999999998,
5.492025297680001,
2.300214702320001
],
[
2.28752,
2.3002147023200004,
5.492025297680001
]
] |
[
[
4.57504,
0,
2.8014040459855537e-16
],
[
-4.771370887093985e-16,
7.79224,
4.771370887093985e-16
],
[
0,
0,
7.79224
]
] |
[
94,
94,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.273908
| 0
| 0
| 136
| 136
|
[
"I",
"Pu"
] |
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