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-1186774
|
mp-1186774
|
SrYb3
|
# generated using pymatgen
data_SrYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58696900
_cell_length_b 5.58696900
_cell_length_c 5.58696900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrYb3
_chemical_formula_sum 'Sr1 Yb3'
_cell_volume 174.39289406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_SrYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58696900
_cell_length_b 5.58696900
_cell_length_c 5.58696900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrYb3
_chemical_formula_sum 'Sr1 Yb3'
_cell_volume 174.39289406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.710515925696372e-16,
2.7934845,
2.7934845
],
[
2.7934845,
0,
2.7934845
],
[
2.7934845,
2.7934845,
3.421031851392744e-16
]
] |
[
[
5.586969,
0,
3.421031851392744e-16
],
[
-3.421031851392744e-16,
5.586969,
3.421031851392744e-16
],
[
0,
0,
5.586969
]
] |
[
38,
70,
70,
70
] |
[
1,
1,
1
] | 0.027154
| 0
| 0.027154
| 221
| 221
|
[
"Sr",
"Yb"
] |
mp-755577
|
mp-755577
|
Li3Mn4CoO8
|
# generated using pymatgen
data_Li3Mn4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02525743
_cell_length_b 6.02525743
_cell_length_c 6.13176790
_cell_angle_alpha 59.51528961
_cell_angle_beta 59.51528961
_cell_angle_gamma 61.14592723
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn4CoO8
_chemical_formula_sum 'Li3 Mn4 Co1 O8'
_cell_volume 157.53022181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1
Co Co7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.25254000 0.25254000 0.20501900 1
O O9 1 0.76302700 0.26327800 0.23422300 1
O O10 1 0.26327800 0.76302700 0.23422300 1
O O11 1 0.74627900 0.74627900 0.27338200 1
O O12 1 0.25372100 0.25372100 0.72661800 1
O O13 1 0.73672200 0.23697300 0.76577700 1
O O14 1 0.23697300 0.73672200 0.76577700 1
O O15 1 0.74746000 0.74746000 0.79498100 1
|
# generated using pymatgen
data_Li3Mn4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37527801
_cell_length_b 6.12931600
_cell_length_c 6.13176790
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.10171958
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn4CoO8
_chemical_formula_sum 'Li6 Mn8 Co2 O16'
_cell_volume 315.06044420
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.25000000 0.50000000 1.0
Li Li3 1 0.25000000 0.25000000 0.50000000 1.0
Li Li4 1 0.50000000 0.50000000 0.50000000 1.0
Li Li5 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.00000000 1.0
Mn Mn10 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn12 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn13 1 0.75000000 0.25000000 0.00000000 1.0
Co Co14 1 0.00000000 0.50000000 0.00000000 1.0
Co Co15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.74746000 0.00000000 0.20501900 1.0
O O17 1 0.48684750 0.75012550 0.23422300 1.0
O O18 1 0.48684750 0.24987450 0.23422300 1.0
O O19 1 0.75372100 0.50000000 0.27338200 1.0
O O20 1 0.74627900 0.00000000 0.72661800 1.0
O O21 1 0.01315250 0.25012550 0.76577700 1.0
O O22 1 0.01315250 0.74987450 0.76577700 1.0
O O23 1 0.75254000 0.50000000 0.79498100 1.0
O O24 1 0.24746000 0.50000000 0.20501900 1.0
O O25 1 0.98684750 0.25012550 0.23422300 1.0
O O26 1 0.98684750 0.74987450 0.23422300 1.0
O O27 1 0.25372100 0.00000000 0.27338200 1.0
O O28 1 0.24627900 0.50000000 0.72661800 1.0
O O29 1 0.51315250 0.75012550 0.76577700 1.0
O O30 1 0.51315250 0.24987450 0.76577700 1.0
O O31 1 0.25254000 0.00000000 0.79498100 1.0
|
[
[
0.9217406310942287,
2.473910256487475,
1.4609455614813929
],
[
2.6379652480404627,
0,
1.5623007856998683
],
[
5.275930496080925,
2.3005949374062068e-17,
0.10728493541734663
],
[
3.5597058791346905,
2.473910256487475,
0.005929711198871089
],
[
0,
0,
0
],
[
3.5597058791346914,
2.473910256487475,
3.0232463471812614
],
[
2.6379652480404623,
2.3005949374062068e-17,
4.579617421682259
],
[
0.9217406310942282,
2.473910256487475,
4.478262197463783
],
[
-0.1515690225089722,
3.698297920628256,
-0.24581466788257683
],
[
1.8113829054275568,
1.1724998704212126,
-0.08233067530085249
],
[
2.7326608227249762,
3.64516822395993,
-1.6379204515224506
],
[
-0.7671543825889842,
1.2553659683725171,
1.5411140822035947
],
[
2.610635644777441,
3.6924545446024326,
1.380777040759191
],
[
-0.8891795605365181,
1.3026522890150183,
4.559811574485236
],
[
0.032098356760901336,
3.7753206425537367,
3.0042217982636394
],
[
1.9950502846974294,
1.2495225923466933,
3.1677057908453623
]
] |
[
[
5.2759304960809255,
0,
-2.9100317005650442
],
[
-3.432449233892468,
4.94782051297495,
-0.2027104484369508
],
[
0,
0,
6.034633271964781
]
] |
[
3,
3,
3,
25,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.004872
| 0
| 0.022978
| 12
| 12
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-10464
|
mp-10464
|
CaF2
|
# generated using pymatgen
data_CaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64279300
_cell_length_b 6.01346200
_cell_length_c 7.08072800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaF2
_chemical_formula_sum 'Ca4 F8'
_cell_volume 155.10899216
_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 0.25000000 0.75148000 0.60554400 1
Ca Ca1 1 0.75000000 0.24852000 0.39445600 1
Ca Ca2 1 0.25000000 0.25148000 0.89445600 1
Ca Ca3 1 0.75000000 0.74852000 0.10554400 1
F F4 1 0.25000000 0.98465300 0.33940600 1
F F5 1 0.75000000 0.01534700 0.66059400 1
F F6 1 0.25000000 0.48465300 0.16059400 1
F F7 1 0.75000000 0.51534700 0.83940600 1
F F8 1 0.75000000 0.14135300 0.07772300 1
F F9 1 0.25000000 0.85864700 0.92227700 1
F F10 1 0.75000000 0.64135300 0.42227700 1
F F11 1 0.25000000 0.35864700 0.57772300 1
|
# generated using pymatgen
data_CaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64279300
_cell_length_b 6.01346200
_cell_length_c 7.08072800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaF2
_chemical_formula_sum 'Ca4 F8'
_cell_volume 155.10899216
_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 0.25000000 0.75148000 0.39445600 1.0
Ca Ca1 1 0.75000000 0.24852000 0.60554400 1.0
Ca Ca2 1 0.25000000 0.25148000 0.10554400 1.0
Ca Ca3 1 0.75000000 0.74852000 0.89445600 1.0
F F4 1 0.25000000 0.98465300 0.66059400 1.0
F F5 1 0.75000000 0.01534700 0.33940600 1.0
F F6 1 0.25000000 0.48465300 0.83940600 1.0
F F7 1 0.75000000 0.51534700 0.16059400 1.0
F F8 1 0.75000000 0.14135300 0.92227700 1.0
F F9 1 0.25000000 0.85864700 0.07772300 1.0
F F10 1 0.75000000 0.64135300 0.57772300 1.0
F F11 1 0.25000000 0.35864700 0.42227700 1.0
|
[
[
0.9106982499999998,
4.51899642376,
4.287692356032
],
[
2.73209475,
1.4944655762399999,
2.793035643968
],
[
0.9106982499999999,
1.5122654237599997,
6.333399643968
],
[
2.7320947499999995,
4.50119657624,
0.7473283560320004
],
[
0.9106982499999997,
5.921173398685999,
2.403241567568
],
[
2.73209475,
0.09228860131399999,
4.6774864324320005
],
[
0.9106982499999998,
2.914442398686,
1.1371224324320002
],
[
2.73209475,
3.0990196013139997,
5.943605567568
],
[
2.73209475,
0.850020894086,
0.5503354223440002
],
[
0.9106982499999997,
5.163441105914,
6.530392577656
],
[
2.7320947499999995,
3.8567518940859995,
2.9900285776560005
],
[
0.9106982499999999,
2.1567101059139997,
4.090699422344
]
] |
[
[
3.642793,
0,
2.230567393703192e-16
],
[
-3.68218349504712e-16,
6.013462,
3.68218349504712e-16
],
[
0,
0,
7.080728
]
] |
[
20,
20,
20,
20,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.17212
| 7.7821
| 0.052161
| 62
| 62
|
[
"Ca",
"F"
] |
mp-978564
|
mp-978564
|
SmYTl2
|
# generated using pymatgen
data_SmYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42148103
_cell_length_b 5.42148103
_cell_length_c 5.42148103
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYTl2
_chemical_formula_sum 'Sm1 Y1 Tl2'
_cell_volume 112.67792210
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SmYTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66713200
_cell_length_b 7.66713200
_cell_length_c 7.66713200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmYTl2
_chemical_formula_sum 'Sm4 Y4 Tl8'
_cell_volume 450.71168852
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.1300935320769496,
2.213310362279763,
5.42148103
],
[
0,
0,
0
],
[
1.5650467660384744,
1.1066551811398813,
2.710740515
],
[
4.695140298115424,
3.319965543419645,
8.132221545
]
] |
[
[
4.695140298115424,
0,
2.7107405149999995
],
[
1.565046766038474,
4.426620724559527,
2.7107405149999995
],
[
0,
0,
5.42148103
]
] |
[
62,
39,
81,
81
] |
[
1,
1,
1
] | -0.37979
| 0
| 0
| 225
| 225
|
[
"Sm",
"Y",
"Tl"
] |
mp-19044
|
mp-19044
|
Na2FeO4
|
# generated using pymatgen
data_Na2FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52357501
_cell_length_b 5.52357469
_cell_length_c 7.22498100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.56100111
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2FeO4
_chemical_formula_sum 'Na4 Fe2 O8'
_cell_volume 198.85870091
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.50000000 0.50000000 0.50000000 1
Na Na2 1 0.81854400 0.18145600 0.25000000 1
Na Na3 1 0.18145600 0.81854400 0.75000000 1
Fe Fe4 1 0.85288100 0.14711900 0.75000000 1
Fe Fe5 1 0.14711900 0.85288100 0.25000000 1
O O6 1 0.75016600 0.24983400 0.93588700 1
O O7 1 0.24983400 0.75016600 0.43588700 1
O O8 1 0.24983400 0.75016600 0.06411300 1
O O9 1 0.75016600 0.24983400 0.56411300 1
O O10 1 0.18807600 0.27269500 0.75000000 1
O O11 1 0.81192400 0.72730500 0.25000000 1
O O12 1 0.72730500 0.81192400 0.75000000 1
O O13 1 0.27269500 0.18807600 0.25000000 1
|
# generated using pymatgen
data_Na2FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88994506
_cell_length_b 9.34601860
_cell_length_c 7.22498100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2FeO4
_chemical_formula_sum 'Na8 Fe4 O16'
_cell_volume 397.71740235
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.00000000 0.00000000 1.0
Na Na2 1 0.50000000 0.68145600 0.75000000 1.0
Na Na3 1 0.50000000 0.31854400 0.25000000 1.0
Na Na4 1 0.00000000 0.50000000 0.50000000 1.0
Na Na5 1 0.00000000 0.50000000 0.00000000 1.0
Na Na6 1 0.00000000 0.18145600 0.75000000 1.0
Na Na7 1 0.00000000 0.81854400 0.25000000 1.0
Fe Fe8 1 0.50000000 0.64711900 0.25000000 1.0
Fe Fe9 1 0.50000000 0.35288100 0.75000000 1.0
Fe Fe10 1 0.00000000 0.14711900 0.25000000 1.0
Fe Fe11 1 0.00000000 0.85288100 0.75000000 1.0
O O12 1 0.50000000 0.74983400 0.43588700 1.0
O O13 1 0.50000000 0.25016600 0.93588700 1.0
O O14 1 0.50000000 0.25016600 0.56411300 1.0
O O15 1 0.50000000 0.74983400 0.06411300 1.0
O O16 1 0.23038550 0.04230950 0.25000000 1.0
O O17 1 0.76961450 0.95769050 0.75000000 1.0
O O18 1 0.76961450 0.04230950 0.25000000 1.0
O O19 1 0.23038550 0.95769050 0.75000000 1.0
O O20 1 0.00000000 0.24983400 0.43588700 1.0
O O21 1 0.00000000 0.75016600 0.93588700 1.0
O O22 1 0.00000000 0.75016600 0.56411300 1.0
O O23 1 0.00000000 0.24983400 0.06411300 1.0
O O24 1 0.73038550 0.54230950 0.25000000 1.0
O O25 1 0.26961450 0.45769050 0.75000000 1.0
O O26 1 0.26961450 0.54230950 0.25000000 1.0
O O27 1 0.73038550 0.45769050 0.75000000 1.0
|
[
[
1.5701538960768526,
2.4914814761867383,
3.382214129951661e-16
],
[
1.5701538960768526,
2.4914814761867383,
3.6124905000000003
],
[
-0.9485230506820583,
4.078774426887596,
5.41873575
],
[
4.0888308428357645,
0.9041885254858818,
1.8062452500000004
],
[
-1.2200202702839364,
4.2498744257832435,
1.8062452500000004
],
[
4.360328062437642,
0.7330885265902335,
5.41873575
],
[
-0.40786903658830415,
3.7380493861302013,
0.46321520685300016
],
[
3.5481768287420095,
1.244913566243275,
4.075705706853
],
[
3.5481768287420095,
1.244913566243275,
6.761765793147
],
[
-0.40786903658830415,
3.7380493861302013,
3.1492752931469994
],
[
1.0580158950102105,
0.9371757402305941,
1.8062452500000001
],
[
2.0822918971434947,
4.0457872121428835,
5.418735750000001
],
[
2.75136092546546,
3.6241338700759913,
1.8062452499999997
],
[
0.38894686668824446,
1.3588290822974856,
5.41873575
]
] |
[
[
5.523574690000001,
0,
3.3822140319799177e-16
],
[
-2.383266897846296,
4.982962952373477,
3.3822142279234045e-16
],
[
0,
0,
7.224981
]
] |
[
11,
11,
11,
11,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.351128
| 1.1589
| 0.070713
| 63
| 63
|
[
"Fe",
"Na",
"O"
] |
mp-753683
|
mp-753683
|
Sn2OF2
|
# generated using pymatgen
data_Sn2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04110200
_cell_length_b 8.04110200
_cell_length_c 5.64574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2OF2
_chemical_formula_sum 'Sn8 O4 F8'
_cell_volume 365.04971706
_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
Sn Sn0 1 0.00000000 0.27486600 0.30908400 1
Sn Sn1 1 0.77486600 0.50000000 0.80908400 1
Sn Sn2 1 0.22513400 0.50000000 0.80908400 1
Sn Sn3 1 0.00000000 0.72513400 0.30908400 1
Sn Sn4 1 0.50000000 0.77486600 0.19091600 1
Sn Sn5 1 0.27486600 0.00000000 0.69091600 1
Sn Sn6 1 0.72513400 0.00000000 0.69091600 1
Sn Sn7 1 0.50000000 0.22513400 0.19091600 1
O O8 1 0.00000000 0.50000000 0.10173600 1
O O9 1 0.00000000 0.50000000 0.60173600 1
O O10 1 0.50000000 0.00000000 0.89826400 1
O O11 1 0.50000000 0.00000000 0.39826400 1
F F12 1 0.29595900 0.29595900 0.50000000 1
F F13 1 0.70404100 0.29595900 0.50000000 1
F F14 1 0.29595900 0.70404100 0.50000000 1
F F15 1 0.70404100 0.70404100 0.50000000 1
F F16 1 0.79595900 0.79595900 0.00000000 1
F F17 1 0.20404100 0.79595900 0.00000000 1
F F18 1 0.79595900 0.20404100 0.00000000 1
F F19 1 0.20404100 0.20404100 0.00000000 1
|
# generated using pymatgen
data_Sn2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04110200
_cell_length_b 8.04110200
_cell_length_c 5.64574000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2OF2
_chemical_formula_sum 'Sn8 O4 F8'
_cell_volume 365.04971706
_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
Sn Sn0 1 0.27486600 0.00000000 0.30908400 1.0
Sn Sn1 1 0.50000000 0.77486600 0.80908400 1.0
Sn Sn2 1 0.50000000 0.22513400 0.80908400 1.0
Sn Sn3 1 0.72513400 0.00000000 0.30908400 1.0
Sn Sn4 1 0.77486600 0.50000000 0.19091600 1.0
Sn Sn5 1 0.00000000 0.27486600 0.69091600 1.0
Sn Sn6 1 0.00000000 0.72513400 0.69091600 1.0
Sn Sn7 1 0.22513400 0.50000000 0.19091600 1.0
O O8 1 0.50000000 0.00000000 0.10173600 1.0
O O9 1 0.50000000 0.00000000 0.60173600 1.0
O O10 1 0.00000000 0.50000000 0.89826400 1.0
O O11 1 0.00000000 0.50000000 0.39826400 1.0
F F12 1 0.29595900 0.29595900 0.50000000 1.0
F F13 1 0.29595900 0.70404100 0.50000000 1.0
F F14 1 0.70404100 0.29595900 0.50000000 1.0
F F15 1 0.70404100 0.70404100 0.50000000 1.0
F F16 1 0.79595900 0.79595900 0.00000000 1.0
F F17 1 0.79595900 0.20404100 0.00000000 1.0
F F18 1 0.20404100 0.79595900 0.00000000 1.0
F F19 1 0.20404100 0.20404100 0.00000000 1.0
|
[
[
1.7450079021600002,
2.1689620316495928e-33,
2.210225542332
],
[
4.567877902160001,
6.230776542332002,
4.020551000000001
],
[
4.56787790216,
1.8103254576680001,
4.020551
],
[
1.7450079021600002,
2.2172152954215817e-32,
5.830876457668
],
[
1.0778620978399998,
4.020551,
6.230776542332002
],
[
3.9007320978400006,
2.210225542332,
3.7418823568808515e-16
],
[
3.9007320978399993,
5.8308764576679994,
5.958891634028935e-16
],
[
1.07786209784,
4.020551,
1.8103254576680003
],
[
0.57437500464,
2.697389965973286e-32,
4.020551
],
[
3.3972450046400002,
2.697389965973286e-32,
4.020551
],
[
5.07136499536,
4.020551,
5.567192910917123e-16
],
[
2.2484949953599997,
4.020551,
3.8386835559625787e-16
],
[
2.82287,
2.379836506818001,
2.379836506818001
],
[
2.8228699999999995,
5.661265493182,
2.3798365068180014
],
[
2.82287,
2.379836506818001,
5.661265493182001
],
[
2.8228699999999995,
5.661265493182,
5.661265493182001
],
[
5.64574,
6.400387506818,
6.400387506818001
],
[
-1.0046478761950042e-16,
1.6407144931820004,
6.400387506818
],
[
5.64574,
6.400387506818,
1.640714493182001
],
[
-1.0046478761950043e-16,
1.6407144931820004,
1.6407144931820004
]
] |
[
[
5.64574,
0,
3.457018709909089e-16
],
[
-4.923754912958691e-16,
8.041102,
4.923754912958691e-16
],
[
0,
0,
8.041102
]
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.161203
| 2.296
| 0.045009
| 137
| 137
|
[
"F",
"O",
"Sn"
] |
mp-1211240
|
mp-1211240
|
KThTi2O6
|
# generated using pymatgen
data_KThTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95625400
_cell_length_b 3.95625400
_cell_length_c 7.84261900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KThTi2O6
_chemical_formula_sum 'K1 Th1 Ti2 O6'
_cell_volume 122.75224683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1
Th Th1 1 0.50000000 0.50000000 0.50000000 1
Ti Ti2 1 0.00000000 0.00000000 0.24596800 1
Ti Ti3 1 0.00000000 0.00000000 0.75403200 1
O O4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.00000000 0.50000000 0.28540300 1
O O6 1 0.00000000 0.50000000 0.71459700 1
O O7 1 0.50000000 0.00000000 0.28540300 1
O O8 1 0.50000000 0.00000000 0.71459700 1
O O9 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_KThTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95625400
_cell_length_b 3.95625400
_cell_length_c 7.84261900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KThTi2O6
_chemical_formula_sum 'K1 Th1 Ti2 O6'
_cell_volume 122.75224683
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.24596800 1.0
Ti Ti3 1 0.00000000 0.00000000 0.75403200 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.00000000 0.50000000 0.28540300 1.0
O O6 1 0.00000000 0.50000000 0.71459700 1.0
O O7 1 0.50000000 0.00000000 0.28540300 1.0
O O8 1 0.50000000 0.00000000 0.71459700 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.9781269999999997,
1.978127,
2.4225068988569565e-16
],
[
1.9781269999999997,
1.978127,
3.9213095000000004
],
[
0,
0,
1.9290333101919999
],
[
0,
0,
5.913585689808
],
[
0,
0,
3.9213095
],
[
-1.2112534494284782e-16,
1.978127,
2.238306990457
],
[
-1.2112534494284782e-16,
1.978127,
5.604312009543
],
[
1.978127,
0,
2.238306990457
],
[
1.978127,
0,
5.604312009543
],
[
0,
0,
0
]
] |
[
[
3.956254,
0,
2.4225068988569565e-16
],
[
-2.4225068988569565e-16,
3.956254,
2.4225068988569565e-16
],
[
0,
0,
7.842619
]
] |
[
19,
90,
22,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.452207
| 0
| 0.064104
| 123
| 123
|
[
"K",
"O",
"Th",
"Ti"
] |
mp-36508
|
mp-36508
|
SnHgF6
|
# generated using pymatgen
data_SnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04769224
_cell_length_b 6.04769224
_cell_length_c 6.04769216
_cell_angle_alpha 55.42593412
_cell_angle_beta 55.42593412
_cell_angle_gamma 55.42592559
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnHgF6
_chemical_formula_sum 'Sn1 Hg1 F6'
_cell_volume 139.79035087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.23298100 0.88745200 0.65309300 1
F F3 1 0.88745200 0.65309300 0.23298100 1
F F4 1 0.65309300 0.23298100 0.88745200 1
F F5 1 0.34690700 0.76701900 0.11254800 1
F F6 1 0.11254800 0.34690700 0.76701900 1
F F7 1 0.76701900 0.11254800 0.34690700 1
|
# generated using pymatgen
data_SnHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62486638
_cell_length_b 5.62486638
_cell_length_c 15.30535397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnHgF6
_chemical_formula_sum 'Sn3 Hg3 F18'
_cell_volume 419.37103411
_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
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn1 1 0.66666667 0.33333333 0.33333333 1.0
Sn Sn2 1 0.33333333 0.66666667 0.66666667 1.0
Hg Hg3 1 0.33333333 0.66666667 0.16666667 1.0
Hg Hg4 1 1.00000000 0.00000000 0.50000000 1.0
Hg Hg5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.03705667 0.72858433 0.07549133 1.0
F F7 1 0.27141567 0.30847233 0.07549133 1.0
F F8 1 0.69152767 0.96294333 0.07549133 1.0
F F9 1 0.97513900 0.37039000 0.25784200 1.0
F F10 1 0.39525100 0.02486100 0.25784200 1.0
F F11 1 0.62961000 0.60474900 0.25784200 1.0
F F12 1 0.70372333 0.06191767 0.40882467 1.0
F F13 1 0.93808233 0.64180567 0.40882467 1.0
F F14 1 0.35819433 0.29627667 0.40882467 1.0
F F15 1 0.64180567 0.70372333 0.59117533 1.0
F F16 1 0.06191767 0.35819433 0.59117533 1.0
F F17 1 0.29627667 0.93808233 0.59117533 1.0
F F18 1 0.37039000 0.39525100 0.74215800 1.0
F F19 1 0.60474900 0.97513900 0.74215800 1.0
F F20 1 0.02486100 0.62961000 0.74215800 1.0
F F21 1 0.30847233 0.03705667 0.92450867 1.0
F F22 1 0.72858433 0.69152767 0.92450867 1.0
F F23 1 0.96294333 0.27141567 0.92450867 1.0
|
[
[
0,
0,
0
],
[
3.3912019933697315,
2.3209217925733703,
5.639647636292586
],
[
4.839194253737942,
1.0814613603110723,
4.3004754193654104
],
[
4.852037031519858,
4.119413373325644,
5.399405042782601
],
[
2.3375385277282916,
3.0315555525542397,
3.6874387824342354
],
[
4.4448654590111705,
1.6102880325924998,
7.591856490150934
],
[
1.930366955219604,
0.5224302118210953,
5.8798902298025695
],
[
1.9432097330015203,
3.5603822248356667,
6.978819853219761
]
] |
[
[
4.97962933499482,
0,
2.615801556292585
],
[
1.802774651744642,
4.64184358514674,
2.615801556292585
],
[
0,
0,
6.04769216
]
] |
[
50,
80,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.410244
| 2.4327
| 0
| 148
| 148
|
[
"Sn",
"Hg",
"F"
] |
mp-21263
|
mp-21263
|
PuSb
|
# generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76978200
_cell_length_b 3.76978200
_cell_length_c 3.76978200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSb
_chemical_formula_sum 'Pu1 Sb1'
_cell_volume 53.57333830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76978200
_cell_length_b 3.76978200
_cell_length_c 3.76978200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSb
_chemical_formula_sum 'Pu1 Sb1'
_cell_volume 53.57333830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8848909999999999,
1.884891,
1.8848910000000003
]
] |
[
[
3.769782,
0,
2.308325729891654e-16
],
[
-2.308325729891654e-16,
3.769782,
2.308325729891654e-16
],
[
0,
0,
3.769782
]
] |
[
94,
51
] |
[
1,
1,
1
] | -0.672356
| 0
| 0.065013
| 221
| 221
|
[
"Pu",
"Sb"
] |
mp-1518025
|
mp-1518025
|
BaCaInBiO6
|
# generated using pymatgen
data_BaCaInBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92834013
_cell_length_b 6.00442145
_cell_length_c 8.42530352
_cell_angle_alpha 90.14522455
_cell_angle_beta 89.88303272
_cell_angle_gamma 89.81555184
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaInBiO6
_chemical_formula_sum 'Ba2 Ca2 In2 Bi2 O12'
_cell_volume 299.90608525
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99501261 0.03446389 0.25044286 1
Ba Ba1 1 0.00498739 0.96553611 0.74955714 1
Ca Ca2 1 0.51178803 0.54633603 0.25005704 1
Ca Ca3 1 0.48821197 0.45366397 0.74994296 1
In In4 1 0.50000000 -0.00000000 -0.00000000 1
In In5 1 0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 0.00000000 0.50000000 -0.00000000 1
Bi Bi7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.21275325 0.21874168 0.95828548 1
O O9 1 0.30521196 0.70373421 0.55399900 1
O O10 1 0.78724675 0.78125832 0.04171452 1
O O11 1 0.69478804 0.29626579 0.44600100 1
O O12 1 0.29512278 0.69842459 0.94337182 1
O O13 1 0.21534231 0.21418953 0.53747608 1
O O14 1 0.70487722 0.30157541 0.05662818 1
O O15 1 0.78465769 0.78581047 0.46252392 1
O O16 1 0.43335922 0.94134306 0.25206079 1
O O17 1 0.10818314 0.49572468 0.24657127 1
O O18 1 0.56664078 0.05865694 0.74793921 1
O O19 1 0.89181686 0.50427532 0.75342873 1
|
# generated using pymatgen
data_BaCaInBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92834013
_cell_length_b 6.00442145
_cell_length_c 8.42530352
_cell_angle_alpha 90.14522455
_cell_angle_beta 90.11696728
_cell_angle_gamma 90.18444816
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaInBiO6
_chemical_formula_sum 'Ba2 Ca2 In2 Bi2 O12'
_cell_volume 299.90608529
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99501261 0.96553611 0.74955714 1.0
Ba Ba1 1 0.00498739 0.03446389 0.25044286 1.0
Ca Ca2 1 0.51178803 0.45366397 0.74994296 1.0
Ca Ca3 1 0.48821197 0.54633603 0.25005704 1.0
In In4 1 0.50000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.21275325 0.78125832 0.04171452 1.0
O O9 1 0.30521196 0.29626579 0.44600100 1.0
O O10 1 0.78724675 0.21874168 0.95828548 1.0
O O11 1 0.69478804 0.70373421 0.55399900 1.0
O O12 1 0.29512278 0.30157541 0.05662818 1.0
O O13 1 0.21534231 0.78581047 0.46252392 1.0
O O14 1 0.70487722 0.69842459 0.94337182 1.0
O O15 1 0.78465769 0.21418953 0.53747608 1.0
O O16 1 0.43335922 0.05865694 0.74793921 1.0
O O17 1 0.10818314 0.50427532 0.75342873 1.0
O O18 1 0.56664078 0.94134306 0.25206079 1.0
O O19 1 0.89181686 0.49572468 0.24657127 1.0
|
[
[
5.899428138136172,
0.20693397990600867,
2.121574727209829
],
[
0.04826031438682396,
5.797436969107834,
6.300612208415921
],
[
3.0446246288022594,
3.2804041869315554,
2.1046856403110445
],
[
2.903063823720736,
2.723966762082288,
6.317501295314707
],
[
2.9641638883002983,
0,
0.006051242728225181
],
[
0.00968033796119956,
3.0021854745069216,
4.20504222508465
],
[
0.00968033796119956,
3.0021854745069216,
-0.007609534915349539
],
[
2.9641638883002983,
0,
4.218703002728225
],
[
1.265505988314252,
1.3134061887304824,
8.073091826020024
],
[
1.8230213101940258,
4.225481246351207,
4.660593367999273
],
[
4.6821824642087435,
4.690964760283361,
0.34909510960572854
],
[
4.12466714232897,
1.7788897026626358,
3.7615935676264782
],
[
1.7631065463248115,
4.193600318272904,
7.941136262260936
],
[
1.2807666519266374,
1.286073391514929,
4.527745520500661
],
[
4.184581906198184,
1.8107706307409388,
0.48105067336481505
],
[
4.6669218005963575,
4.718297557498914,
3.894441415125091
],
[
2.587320539088428,
5.652172922519795,
2.1146070191336652
],
[
0.6509426786980861,
2.9765148673011836,
2.0712026054186325
],
[
3.360367913434567,
0.3521980264940481,
6.307579916492085
],
[
5.29674577382491,
3.027856081712659,
6.350984330207119
]
] |
[
[
5.928327776600597,
0,
0.012102485456450362
],
[
0.01936067592239912,
6.004370949013843,
-0.015219069830699077
],
[
0,
0,
8.42530352
]
] |
[
56,
56,
20,
20,
49,
49,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.288026
| 0.8219
| 0.023842
| 2
| 2
|
[
"Ba",
"Bi",
"Ca",
"In",
"O"
] |
mp-16796
|
mp-16796
|
Sr2GdRuO6
|
# generated using pymatgen
data_Sr2GdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91895200
_cell_length_b 5.83740100
_cell_length_c 10.09906160
_cell_angle_alpha 55.15522727
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdRuO6
_chemical_formula_sum 'Sr4 Gd2 Ru2 O12'
_cell_volume 286.37254586
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53968600 0.73951900 0.75063900 1
Sr Sr1 1 0.03968600 0.26048100 0.74936100 1
Sr Sr2 1 0.96031400 0.73951900 0.25063900 1
Sr Sr3 1 0.46031400 0.26048100 0.24936100 1
Gd Gd4 1 0.00000000 0.00000000 0.50000000 1
Gd Gd5 1 0.50000000 0.00000000 0.00000000 1
Ru Ru6 1 0.00000000 0.50000000 0.00000000 1
Ru Ru7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.52266000 0.81199500 0.26781800 1
O O9 1 0.02266000 0.18800500 0.23218200 1
O O10 1 0.47734000 0.18800500 0.73218200 1
O O11 1 0.97734000 0.81199500 0.76781800 1
O O12 1 0.77176500 0.64886100 0.54403000 1
O O13 1 0.27176500 0.35113900 0.95597000 1
O O14 1 0.22823500 0.35113900 0.45597000 1
O O15 1 0.72823500 0.64886100 0.04403000 1
O O16 1 0.19638400 0.72935300 0.04108200 1
O O17 1 0.69638400 0.27064700 0.45891800 1
O O18 1 0.80361600 0.27064700 0.95891800 1
O O19 1 0.30361600 0.72935300 0.54108200 1
|
# generated using pymatgen
data_Sr2GdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83740100
_cell_length_b 5.91895200
_cell_length_c 10.09906160
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.84477273
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2GdRuO6
_chemical_formula_sum 'Sr4 Gd2 Ru2 O12'
_cell_volume 286.37254584
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26048100 0.46031400 0.75063900 1.0
Sr Sr1 1 0.73951900 0.96031400 0.74936100 1.0
Sr Sr2 1 0.26048100 0.03968600 0.25063900 1.0
Sr Sr3 1 0.73951900 0.53968600 0.24936100 1.0
Gd Gd4 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd5 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru6 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.18800500 0.47734000 0.26781800 1.0
O O9 1 0.81199500 0.97734000 0.23218200 1.0
O O10 1 0.81199500 0.52266000 0.73218200 1.0
O O11 1 0.18800500 0.02266000 0.76781800 1.0
O O12 1 0.35113900 0.22823500 0.54403000 1.0
O O13 1 0.64886100 0.72823500 0.95597000 1.0
O O14 1 0.64886100 0.77176500 0.45597000 1.0
O O15 1 0.35113900 0.27176500 0.04403000 1.0
O O16 1 0.27064700 0.80361600 0.04108200 1.0
O O17 1 0.72935300 0.30361600 0.45891800 1.0
O O18 1 0.72935300 0.19638400 0.95891800 1.0
O O19 1 0.27064700 0.69638400 0.54108200 1.0
|
[
[
2.861154617422026,
3.194375529072,
2.0900695231383892
],
[
0.057449809540327676,
0.23489952907199999,
2.077913269017624
],
[
5.779759044384379,
5.684052470928,
6.258052315294404
],
[
2.97605423650268,
2.724576470928,
6.24589606117364
],
[
2.9186044269623523,
0,
4.167982792156015
],
[
-1.8121564052767062e-16,
2.959476,
8.288602830337696
],
[
2.9186044269623523,
5.918952,
8.312284207324863
],
[
-1.8121564052767062e-16,
2.959476,
4.144301415168848
],
[
0.4658851502582931,
3.0935994523199994,
6.072545961005268
],
[
2.45271927670406,
0.13412345232000003,
6.384039661488442
],
[
5.3713237036664125,
2.82535254768,
2.26341962330676
],
[
3.384489577220645,
5.78482854768,
1.9519259228235872
],
[
1.125945053042391,
4.56803999028,
3.788490081525943
],
[
1.7926593739199626,
1.60856399028,
0.3794927106300724
],
[
4.711263800882314,
1.3509120097200003,
4.547475502786087
],
[
4.0445494800047435,
4.31038800972,
7.956472873681958
],
[
4.49719000337348,
1.162387469568,
7.984580372219979
],
[
4.2586232775135775,
4.121863469568,
4.519368004248066
],
[
1.340018850551226,
4.756564530432,
0.35138521209205087
],
[
1.5785855764111287,
1.797088530432,
3.816597580063964
]
] |
[
[
5.837208853924705,
0,
0.04736275397433293
],
[
-3.6243128105534125e-16,
5.918952,
3.6243128105534125e-16
],
[
0,
0,
8.288602830337696
]
] |
[
38,
38,
38,
38,
64,
64,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.828881
| 0.2584
| 0
| 14
| 14
|
[
"Gd",
"O",
"Ru",
"Sr"
] |
mp-1209219
|
mp-1209219
|
RbNbCl6
|
# generated using pymatgen
data_RbNbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02721679
_cell_length_b 7.02721679
_cell_length_c 12.62970908
_cell_angle_alpha 79.27420667
_cell_angle_beta 79.27420667
_cell_angle_gamma 55.40981998
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNbCl6
_chemical_formula_sum 'Rb2 Nb2 Cl12'
_cell_volume 501.96045113
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88120500 0.11879500 0.75000000 1
Rb Rb1 1 0.11879500 0.88120500 0.25000000 1
Nb Nb2 1 0.50000000 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.00000000 1
Cl Cl4 1 0.46333700 0.70111900 0.60295500 1
Cl Cl5 1 0.53666300 0.29888100 0.39704500 1
Cl Cl6 1 0.29888100 0.53666300 0.89704500 1
Cl Cl7 1 0.70111900 0.46333700 0.10295500 1
Cl Cl8 1 0.37096800 0.19977000 0.65779500 1
Cl Cl9 1 0.62903200 0.80023000 0.34220500 1
Cl Cl10 1 0.80023000 0.62903200 0.84220500 1
Cl Cl11 1 0.19977000 0.37096800 0.15779500 1
Cl Cl12 1 0.79585000 0.89259000 0.03998400 1
Cl Cl13 1 0.20415000 0.10741000 0.96001600 1
Cl Cl14 1 0.10741000 0.20415000 0.46001600 1
Cl Cl15 1 0.89259000 0.79585000 0.53998400 1
|
# generated using pymatgen
data_RbNbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.44314600
_cell_length_b 6.53415800
_cell_length_c 12.62970908
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.13457487
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNbCl6
_chemical_formula_sum 'Rb4 Nb4 Cl24'
_cell_volume 1003.92090298
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.11879500 0.25000000 1.0
Rb Rb1 1 0.00000000 0.88120500 0.75000000 1.0
Rb Rb2 1 0.50000000 0.61879500 0.25000000 1.0
Rb Rb3 1 0.50000000 0.38120500 0.75000000 1.0
Nb Nb4 1 0.75000000 0.25000000 0.50000000 1.0
Nb Nb5 1 0.75000000 0.75000000 0.00000000 1.0
Nb Nb6 1 0.25000000 0.75000000 0.50000000 1.0
Nb Nb7 1 0.25000000 0.25000000 0.00000000 1.0
Cl Cl8 1 0.58222800 0.11889100 0.39704500 1.0
Cl Cl9 1 0.91777200 0.38110900 0.60295500 1.0
Cl Cl10 1 0.91777200 0.61889100 0.10295500 1.0
Cl Cl11 1 0.58222800 0.88110900 0.89704500 1.0
Cl Cl12 1 0.78536900 0.41440100 0.34220500 1.0
Cl Cl13 1 0.71463100 0.08559900 0.65779500 1.0
Cl Cl14 1 0.71463100 0.91440100 0.15779500 1.0
Cl Cl15 1 0.78536900 0.58559900 0.84220500 1.0
Cl Cl16 1 0.84422000 0.04837000 0.96001600 1.0
Cl Cl17 1 0.65578000 0.45163000 0.03998400 1.0
Cl Cl18 1 0.65578000 0.54837000 0.53998400 1.0
Cl Cl19 1 0.84422000 0.95163000 0.46001600 1.0
Cl Cl20 1 0.08222800 0.61889100 0.39704500 1.0
Cl Cl21 1 0.41777200 0.88110900 0.60295500 1.0
Cl Cl22 1 0.41777200 0.11889100 0.10295500 1.0
Cl Cl23 1 0.08222800 0.38110900 0.89704500 1.0
Cl Cl24 1 0.28536900 0.91440100 0.34220500 1.0
Cl Cl25 1 0.21463100 0.58559900 0.65779500 1.0
Cl Cl26 1 0.21463100 0.41440100 0.15779500 1.0
Cl Cl27 1 0.28536900 0.08559900 0.84220500 1.0
Cl Cl28 1 0.34422000 0.54837000 0.96001600 1.0
Cl Cl29 1 0.15578000 0.95163000 0.03998400 1.0
Cl Cl30 1 0.15578000 0.04837000 0.53998400 1.0
Cl Cl31 1 0.34422000 0.45163000 0.46001600 1.0
|
[
[
0.7762252998873532,
6.753000039370837e-16,
9.47228181
],
[
5.757932702447365,
0,
3.1574272699999995
],
[
1.633539500583679,
3.041280846094345,
5.660940578819356
],
[
-1.6335395005836804,
3.041280846094345,
11.975795118819356
],
[
0.7768525790555764,
5.082247926538106,
6.522398464769959
],
[
2.4902264221117822,
1.0003137656505834,
4.799482692868752
],
[
4.043931580222936,
1.0003137656505834,
11.11433723286875
],
[
-0.776852579055578,
5.0822479265381055,
0.20754392476996109
],
[
2.7077616103255098,
2.6110125971123015,
7.746358654669949
],
[
0.559317390841849,
3.4715490950763894,
3.575522502968763
],
[
-0.5593173908418496,
3.471549095076388,
9.890377042968764
],
[
3.826396392009208,
2.6110125971123015,
1.4315041146699494
],
[
0.31605722257293006,
1.8950829208183098,
0.09751942036383665
],
[
2.951021778594428,
4.187478771370381,
11.224361737274874
],
[
3.5831362237402886,
4.187478771370381,
4.909507197274875
],
[
-0.31605722257293095,
1.8950829208183098,
6.412373960363836
]
] |
[
[
6.534158002334719,
0,
4.0010178413411384e-16
],
[
-3.2670790011673607,
6.08256169218869,
-1.3078279223612868
],
[
0,
0,
12.62970908
]
] |
[
37,
37,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.912274
| 2.2919
| 0
| 15
| 15
|
[
"Cl",
"Nb",
"Rb"
] |
mp-1218739
|
mp-1218739
|
Sr2NbGaO6
|
# generated using pymatgen
data_Sr2NbGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65714275
_cell_length_b 5.65714275
_cell_length_c 5.65714275
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbGaO6
_chemical_formula_sum 'Sr2 Nb1 Ga1 O6'
_cell_volume 128.01958500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74921600 0.25078400 0.25078400 1
O O5 1 0.25078400 0.74921600 0.74921600 1
O O6 1 0.25078400 0.25078400 0.74921600 1
O O7 1 0.74921600 0.74921600 0.25078400 1
O O8 1 0.25078400 0.74921600 0.25078400 1
O O9 1 0.74921600 0.25078400 0.74921600 1
|
# generated using pymatgen
data_Sr2NbGaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00040800
_cell_length_b 8.00040800
_cell_length_c 8.00040800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NbGaO6
_chemical_formula_sum 'Sr8 Nb4 Ga4 O24'
_cell_volume 512.07834025
_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
Nb Nb8 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25078400 0.00000000 1.0
O O17 1 0.00000000 0.74921600 0.00000000 1.0
O O18 1 0.75078400 0.50000000 0.00000000 1.0
O O19 1 0.74921600 0.00000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.75078400 1.0
O O21 1 0.00000000 0.50000000 0.24921600 1.0
O O22 1 0.00000000 0.75078400 0.50000000 1.0
O O23 1 0.00000000 0.24921600 0.50000000 1.0
O O24 1 0.75078400 0.00000000 0.50000000 1.0
O O25 1 0.74921600 0.50000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.25078400 1.0
O O27 1 0.00000000 0.00000000 0.74921600 1.0
O O28 1 0.50000000 0.25078400 0.50000000 1.0
O O29 1 0.50000000 0.74921600 0.50000000 1.0
O O30 1 0.25078400 0.50000000 0.50000000 1.0
O O31 1 0.24921600 0.00000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.25078400 1.0
O O33 1 0.50000000 0.50000000 0.74921600 1.0
O O34 1 0.50000000 0.75078400 0.00000000 1.0
O O35 1 0.50000000 0.24921600 0.00000000 1.0
O O36 1 0.25078400 0.00000000 0.00000000 1.0
O O37 1 0.24921600 0.50000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.75078400 1.0
O O39 1 0.50000000 0.00000000 0.24921600 1.0
|
[
[
4.899229334334961,
3.464278284896305,
8.485714125000001
],
[
1.63307644477832,
1.1547594282987672,
2.828571375000001
],
[
0,
0,
0
],
[
3.2661528895566407,
2.3095188565975366,
5.657142750000001
],
[
2.4521753310328935,
3.4606569593291594,
4.247292262416001
],
[
4.080130448080388,
1.1583807538659132,
7.0669932375840006
],
[
1.6381977725091457,
1.1583807538659132,
5.657142750000001
],
[
4.894108006604135,
3.4606569593291603,
5.657142750000001
],
[
2.452175331032894,
3.46065695932916,
7.0669932375840006
],
[
4.080130448080388,
1.1583807538659128,
4.247292262416001
]
] |
[
[
4.89922933433496,
0,
2.8285713749999997
],
[
1.6330764447783213,
4.619037713195073,
2.8285713749999997
],
[
0,
0,
5.65714275
]
] |
[
38,
38,
41,
31,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.054276
| 3.1367
| 0.014333
| 225
| 225
|
[
"Ga",
"Nb",
"O",
"Sr"
] |
mp-616512
|
mp-616512
|
Y3Co2
|
# generated using pymatgen
data_Y3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96688700
_cell_length_b 9.42369400
_cell_length_c 12.22554900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Co2
_chemical_formula_sum 'Y12 Co8'
_cell_volume 457.02438784
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.42814000 0.86444300 1
Y Y1 1 0.00000000 0.07186000 0.36444300 1
Y Y2 1 0.50000000 0.62686300 0.61345700 1
Y Y3 1 0.50000000 0.37313700 0.38654300 1
Y Y4 1 0.00000000 0.30507000 0.62766500 1
Y Y5 1 0.00000000 0.92814000 0.63555700 1
Y Y6 1 0.00000000 0.87313700 0.11345700 1
Y Y7 1 0.00000000 0.69493000 0.37233500 1
Y Y8 1 0.50000000 0.19493000 0.12766500 1
Y Y9 1 0.50000000 0.80507000 0.87233500 1
Y Y10 1 0.00000000 0.12686300 0.88654300 1
Y Y11 1 0.50000000 0.57186000 0.13555700 1
Co Co12 1 0.50000000 0.85996200 0.26931300 1
Co Co13 1 0.00000000 0.61698100 0.96234700 1
Co Co14 1 0.00000000 0.64003800 0.76931300 1
Co Co15 1 0.50000000 0.11698100 0.53765300 1
Co Co16 1 0.00000000 0.35996200 0.23068700 1
Co Co17 1 0.50000000 0.88301900 0.46234700 1
Co Co18 1 0.50000000 0.14003800 0.73068700 1
Co Co19 1 0.00000000 0.38301900 0.03765300 1
|
# generated using pymatgen
data_Y3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96688700
_cell_length_b 9.42369400
_cell_length_c 12.22554900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Co2
_chemical_formula_sum 'Y12 Co8'
_cell_volume 457.02438784
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.42814000 0.86444300 1.0
Y Y1 1 0.00000000 0.07186000 0.36444300 1.0
Y Y2 1 0.50000000 0.62686300 0.61345700 1.0
Y Y3 1 0.50000000 0.37313700 0.38654300 1.0
Y Y4 1 0.00000000 0.30507000 0.62766500 1.0
Y Y5 1 0.00000000 0.92814000 0.63555700 1.0
Y Y6 1 0.00000000 0.87313700 0.11345700 1.0
Y Y7 1 0.00000000 0.69493000 0.37233500 1.0
Y Y8 1 0.50000000 0.19493000 0.12766500 1.0
Y Y9 1 0.50000000 0.80507000 0.87233500 1.0
Y Y10 1 0.00000000 0.12686300 0.88654300 1.0
Y Y11 1 0.50000000 0.57186000 0.13555700 1.0
Co Co12 1 0.50000000 0.85996200 0.26931300 1.0
Co Co13 1 0.00000000 0.61698100 0.96234700 1.0
Co Co14 1 0.00000000 0.64003800 0.76931300 1.0
Co Co15 1 0.50000000 0.11698100 0.53765300 1.0
Co Co16 1 0.00000000 0.35996200 0.23068700 1.0
Co Co17 1 0.50000000 0.88301900 0.46234700 1.0
Co Co18 1 0.50000000 0.14003800 0.73068700 1.0
Co Co19 1 0.00000000 0.38301900 0.03765300 1.0
|
[
[
1.9834434999999997,
4.03466034916,
10.568290254207001
],
[
-4.146572321882611e-17,
0.6771866508399998,
4.455515754207001
],
[
1.9834434999999995,
5.907365091921999,
7.499848612893001
],
[
1.9834434999999997,
3.5163289080779996,
4.725700387107001
],
[
-1.7603601701039915e-16,
2.8748863285799997,
7.673549213085001
],
[
-5.355691114433797e-16,
8.74650734916,
7.770033245793002
],
[
-5.038304644324545e-16,
8.228175908078,
1.3870741128930006
],
[
-4.0099881765180674e-16,
6.54880767142,
4.551999786915001
],
[
1.9834434999999997,
1.8369606714199997,
1.5607747130850003
],
[
1.9834434999999995,
7.586733328579999,
10.664774286915002
],
[
-7.320437022975143e-17,
1.1955180919219999,
10.838474887107001
],
[
1.9834434999999997,
5.38903365084,
1.6572587457930008
],
[
1.9834434999999995,
8.104018739628,
3.2924992778370012
],
[
-3.5601952932472244e-16,
5.814240147814,
11.765220403503001
],
[
-3.693242215075289e-16,
6.031522260371999,
9.405273777837001
],
[
1.9834435,
1.1023931478139999,
6.573103096497001
],
[
-2.0771061315467694e-16,
3.392171739628,
2.8202752221630005
],
[
1.9834434999999995,
8.321300852185999,
5.6524459035030015
],
[
1.9834435,
1.319675260372,
8.933049722163
],
[
-2.2101530533748342e-16,
3.609453852186,
0.46032859649700025
]
] |
[
[
3.966887,
0,
2.4290177335646233e-16
],
[
-5.770348346622059e-16,
9.423694,
5.770348346622059e-16
],
[
0,
0,
12.225549
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.165172
| 0
| 0.01083
| 58
| 58
|
[
"Co",
"Y"
] |
mp-1079244
|
mp-1079244
|
EuGa
|
# generated using pymatgen
data_EuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85653200
_cell_length_b 6.26082301
_cell_length_c 6.49976072
_cell_angle_alpha 68.13632344
_cell_angle_beta 78.48763853
_cell_angle_gamma 85.11066594
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGa
_chemical_formula_sum 'Eu4 Ga4'
_cell_volume 216.71732010
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.67237900 0.29939200 0.35330000 1
Eu Eu1 1 0.76709300 0.85108800 0.92581600 1
Eu Eu2 1 0.32762100 0.70060800 0.64670000 1
Eu Eu3 1 0.23290700 0.14891200 0.07418400 1
Ga Ga4 1 0.13488600 0.23864300 0.56682300 1
Ga Ga5 1 0.21375600 0.60871100 0.19100000 1
Ga Ga6 1 0.86511400 0.76135700 0.43317700 1
Ga Ga7 1 0.78624400 0.39128900 0.80900000 1
|
# generated using pymatgen
data_EuGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85653200
_cell_length_b 6.26082301
_cell_length_c 6.49976072
_cell_angle_alpha 68.13632344
_cell_angle_beta 78.48763853
_cell_angle_gamma 85.11066594
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGa
_chemical_formula_sum 'Eu4 Ga4'
_cell_volume 216.71732009
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.67237900 0.29939200 0.35330000 1.0
Eu Eu1 1 0.76709300 0.85108800 0.92581600 1.0
Eu Eu2 1 0.32762100 0.70060800 0.64670000 1.0
Eu Eu3 1 0.23290700 0.14891200 0.07418400 1.0
Ga Ga4 1 0.13488600 0.23864300 0.56682300 1.0
Ga Ga5 1 0.21375600 0.60871100 0.19100000 1.0
Ga Ga6 1 0.86511400 0.76135700 0.43317700 1.0
Ga Ga7 1 0.78624400 0.39128900 0.80900000 1.0
|
[
[
3.879453548016069,
1.7394914180624237,
3.7803114629708454
],
[
4.461440838334279,
4.944889215529847,
8.898528545498975
],
[
1.928951277350985,
4.070588403918203,
6.219819404891992
],
[
1.3469639870327752,
0.865190606450779,
1.1016023223638627
],
[
0.7907039906921285,
1.3865348789569227,
4.398277078095118
],
[
1.2691083541286454,
3.536659498517649,
2.9105277899819595
],
[
5.017700834674926,
4.423544943023703,
5.601853789767719
],
[
4.5392964712384085,
2.2734203234629775,
7.089603077880879
]
] |
[
[
5.738708347850665,
0,
1.1688428317498867
],
[
0.06969647751638912,
5.810079821980627,
2.331527316112951
],
[
0,
0,
6.49976072
]
] |
[
63,
63,
63,
63,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.454591
| 0
| 0.000437
| 2
| 2
|
[
"Eu",
"Ga"
] |
mp-1188995
|
mp-1188995
|
Cr2B2Ir
|
# generated using pymatgen
data_Cr2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90562200
_cell_length_b 7.20725400
_cell_length_c 9.33298000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2B2Ir
_chemical_formula_sum 'Cr8 B8 Ir4'
_cell_volume 195.44712128
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.80781400 0.13860600 1
Cr Cr1 1 0.50000000 0.19218600 0.86139400 1
Cr Cr2 1 0.00000000 0.69218600 0.63860600 1
Cr Cr3 1 0.00000000 0.30781400 0.36139400 1
Cr Cr4 1 0.50000000 0.56441700 0.86051100 1
Cr Cr5 1 0.50000000 0.43558300 0.13948900 1
Cr Cr6 1 0.00000000 0.93558300 0.36051100 1
Cr Cr7 1 0.00000000 0.06441700 0.63948900 1
B B8 1 0.50000000 0.11636600 0.46300200 1
B B9 1 0.50000000 0.88363400 0.53699800 1
B B10 1 0.00000000 0.38363400 0.96300200 1
B B11 1 0.00000000 0.61636600 0.03699800 1
B B12 1 0.50000000 0.12390000 0.27254600 1
B B13 1 0.50000000 0.87610000 0.72745400 1
B B14 1 0.00000000 0.37610000 0.77254600 1
B B15 1 0.00000000 0.62390000 0.22745400 1
Ir Ir16 1 0.50000000 0.62381400 0.39464200 1
Ir Ir17 1 0.50000000 0.37618600 0.60535800 1
Ir Ir18 1 0.00000000 0.87618600 0.89464200 1
Ir Ir19 1 0.00000000 0.12381400 0.10535800 1
|
# generated using pymatgen
data_Cr2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90562200
_cell_length_b 7.20725400
_cell_length_c 9.33298000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2B2Ir
_chemical_formula_sum 'Cr8 B8 Ir4'
_cell_volume 195.44712128
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.80781400 0.13860600 1.0
Cr Cr1 1 0.50000000 0.19218600 0.86139400 1.0
Cr Cr2 1 0.00000000 0.69218600 0.63860600 1.0
Cr Cr3 1 0.00000000 0.30781400 0.36139400 1.0
Cr Cr4 1 0.50000000 0.56441700 0.86051100 1.0
Cr Cr5 1 0.50000000 0.43558300 0.13948900 1.0
Cr Cr6 1 0.00000000 0.93558300 0.36051100 1.0
Cr Cr7 1 0.00000000 0.06441700 0.63948900 1.0
B B8 1 0.50000000 0.11636600 0.46300200 1.0
B B9 1 0.50000000 0.88363400 0.53699800 1.0
B B10 1 0.00000000 0.38363400 0.96300200 1.0
B B11 1 0.00000000 0.61636600 0.03699800 1.0
B B12 1 0.50000000 0.12390000 0.27254600 1.0
B B13 1 0.50000000 0.87610000 0.72745400 1.0
B B14 1 0.00000000 0.37610000 0.77254600 1.0
B B15 1 0.00000000 0.62390000 0.22745400 1.0
Ir Ir16 1 0.50000000 0.62381400 0.39464200 1.0
Ir Ir17 1 0.50000000 0.37618600 0.60535800 1.0
Ir Ir18 1 0.00000000 0.87618600 0.89464200 1.0
Ir Ir19 1 0.00000000 0.12381400 0.10535800 1.0
|
[
[
1.4528109999999996,
5.822120682756,
1.2936070258800003
],
[
1.452811,
1.385133317244,
8.039372974119999
],
[
-3.0547346771130993e-16,
4.988760317244,
5.96009702588
],
[
-1.3584355937578795e-16,
2.218493682756,
3.37288297412
],
[
1.4528109999999999,
4.0678966809179995,
8.03113195278
],
[
1.4528109999999999,
3.139357319082,
1.3018480472200002
],
[
-4.1288870815322833e-16,
6.742984319082,
3.3646419527800004
],
[
-2.8428318933869587e-17,
0.464269680918,
5.96833804722
],
[
1.452811,
0.8386793189639999,
4.32118840596
],
[
1.4528109999999996,
6.368574681036,
5.01179159404
],
[
-1.6930421636953172e-16,
2.764947681036,
8.987678405959999
],
[
-2.7201281071756616e-16,
4.4423063189639995,
0.34530159404000027
],
[
1.452811,
0.8929787706,
2.54366636708
],
[
1.4528109999999996,
6.3142752294,
6.78931363292
],
[
-1.6597933388745752e-16,
2.7106482294,
7.210156367079999
],
[
-2.7533769319964037e-16,
4.4966057705999996,
2.12282363292
],
[
1.4528109999999999,
4.495985946756,
3.68318589316
],
[
1.4528109999999999,
2.711268053244,
5.649794106839999
],
[
-3.86675800695336e-16,
6.314895053244,
8.34967589316
],
[
-5.4641226391761935e-17,
0.8923589467559999,
0.9833041068399999
]
] |
[
[
2.905622,
0,
1.7791803409160655e-16
],
[
-4.413170270870979e-16,
7.207254,
4.413170270870979e-16
],
[
0,
0,
9.33298
]
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.381556
| 0
| 0.056782
| 58
| 58
|
[
"B",
"Cr",
"Ir"
] |
mp-865108
|
mp-865108
|
NaSmHg2
|
# generated using pymatgen
data_NaSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25505072
_cell_length_b 5.25505072
_cell_length_c 5.25505072
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmHg2
_chemical_formula_sum 'Na1 Sm1 Hg2'
_cell_volume 102.61615517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NaSmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43176400
_cell_length_b 7.43176400
_cell_length_c 7.43176400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmHg2
_chemical_formula_sum 'Na4 Sm4 Hg8'
_cell_volume 410.46462056
_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 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.034004947797136,
2.1453654727408917,
5.255050719999999
],
[
0,
0,
0
],
[
4.551007421695704,
3.2180482091113385,
7.882576079999999
],
[
1.5170024738985677,
1.0726827363704452,
2.627525359999999
]
] |
[
[
4.551007421695705,
0,
2.6275253599999995
],
[
1.517002473898567,
4.290730945481784,
2.62752536
],
[
0,
0,
5.255050719999999
]
] |
[
11,
62,
80,
80
] |
[
1,
1,
1
] | -0.361656
| 0
| 0
| 225
| 225
|
[
"Na",
"Sm",
"Hg"
] |
mp-570545
|
mp-570545
|
Cs2ZnFe(CN)6
|
# generated using pymatgen
data_Cs2ZnFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39086958
_cell_length_b 7.39086958
_cell_length_c 7.39086958
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZnFe(CN)6
_chemical_formula_sum 'Cs2 Zn1 Fe1 C6 N6'
_cell_volume 285.47732502
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.81978200 0.18021800 0.81978200 1
C C5 1 0.18021800 0.81978200 0.81978200 1
C C6 1 0.18021800 0.81978200 0.18021800 1
C C7 1 0.18021800 0.18021800 0.81978200 1
C C8 1 0.81978200 0.18021800 0.18021800 1
C C9 1 0.81978200 0.81978200 0.18021800 1
N N10 1 0.70683200 0.29316800 0.29316800 1
N N11 1 0.70683200 0.70683200 0.29316800 1
N N12 1 0.29316800 0.29316800 0.70683200 1
N N13 1 0.70683200 0.29316800 0.70683200 1
N N14 1 0.29316800 0.70683200 0.29316800 1
N N15 1 0.29316800 0.70683200 0.70683200 1
|
# generated using pymatgen
data_Cs2ZnFe(CN)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45226800
_cell_length_b 10.45226800
_cell_length_c 10.45226800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZnFe(CN)6
_chemical_formula_sum 'Cs8 Zn4 Fe4 C24 N24'
_cell_volume 1141.90929935
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
C C16 1 0.00000000 0.50000000 0.31978200 1.0
C C17 1 0.00000000 0.81978200 0.00000000 1.0
C C18 1 0.00000000 0.50000000 0.68021800 1.0
C C19 1 0.68021800 0.50000000 0.00000000 1.0
C C20 1 0.00000000 0.18021800 0.00000000 1.0
C C21 1 0.81978200 0.00000000 0.00000000 1.0
C C22 1 0.00000000 0.00000000 0.81978200 1.0
C C23 1 0.00000000 0.31978200 0.50000000 1.0
C C24 1 0.00000000 0.00000000 0.18021800 1.0
C C25 1 0.68021800 0.00000000 0.50000000 1.0
C C26 1 0.00000000 0.68021800 0.50000000 1.0
C C27 1 0.81978200 0.50000000 0.50000000 1.0
C C28 1 0.50000000 0.50000000 0.81978200 1.0
C C29 1 0.50000000 0.81978200 0.50000000 1.0
C C30 1 0.50000000 0.50000000 0.18021800 1.0
C C31 1 0.18021800 0.50000000 0.50000000 1.0
C C32 1 0.50000000 0.18021800 0.50000000 1.0
C C33 1 0.31978200 0.00000000 0.50000000 1.0
C C34 1 0.50000000 0.00000000 0.31978200 1.0
C C35 1 0.50000000 0.31978200 0.00000000 1.0
C C36 1 0.50000000 0.00000000 0.68021800 1.0
C C37 1 0.18021800 0.00000000 0.00000000 1.0
C C38 1 0.50000000 0.68021800 0.00000000 1.0
C C39 1 0.31978200 0.50000000 0.00000000 1.0
N N40 1 0.00000000 0.29316800 0.00000000 1.0
N N41 1 0.70683200 0.00000000 0.00000000 1.0
N N42 1 0.79316800 0.50000000 0.00000000 1.0
N N43 1 0.00000000 0.50000000 0.20683200 1.0
N N44 1 0.00000000 0.50000000 0.79316800 1.0
N N45 1 0.00000000 0.70683200 0.00000000 1.0
N N46 1 0.00000000 0.79316800 0.50000000 1.0
N N47 1 0.70683200 0.50000000 0.50000000 1.0
N N48 1 0.79316800 0.00000000 0.50000000 1.0
N N49 1 0.00000000 0.00000000 0.70683200 1.0
N N50 1 0.00000000 0.00000000 0.29316800 1.0
N N51 1 0.00000000 0.20683200 0.50000000 1.0
N N52 1 0.50000000 0.29316800 0.50000000 1.0
N N53 1 0.20683200 0.00000000 0.50000000 1.0
N N54 1 0.29316800 0.50000000 0.50000000 1.0
N N55 1 0.50000000 0.50000000 0.70683200 1.0
N N56 1 0.50000000 0.50000000 0.29316800 1.0
N N57 1 0.50000000 0.70683200 0.50000000 1.0
N N58 1 0.50000000 0.79316800 0.00000000 1.0
N N59 1 0.20683200 0.50000000 0.00000000 1.0
N N60 1 0.29316800 0.00000000 0.00000000 1.0
N N61 1 0.50000000 0.00000000 0.20683200 1.0
N N62 1 0.50000000 0.00000000 0.79316800 1.0
N N63 1 0.50000000 0.20683200 0.00000000 1.0
|
[
[
6.400680812337623,
4.525964806614552,
11.08630437
],
[
2.1335602707792067,
1.5086549355381804,
3.6954347899999984
],
[
4.267120541558415,
3.0173098710763666,
7.3908695799999995
],
[
0,
0,
0
],
[
5.63166888257905,
1.0875471006912794,
5.02740252396844
],
[
5.63166888257905,
1.08754710069128,
9.75433663603156
],
[
2.9025722005377834,
4.947072641461453,
9.75433663603156
],
[
1.538023859517149,
1.0875471006912814,
7.3908695799999995
],
[
2.9025722005377834,
4.947072641461453,
5.02740252396844
],
[
6.996217223599683,
4.947072641461453,
7.3908695799999995
],
[
3.3845434657068045,
4.265462341585302,
5.86220124302944
],
[
6.032274693261636,
4.265462341585302,
7.3908695799999995
],
[
2.5019663898551956,
1.7691574005674324,
7.3908695799999995
],
[
5.149697617410026,
1.7691574005674304,
5.86220124302944
],
[
3.3845434657068045,
4.265462341585302,
8.91953791697056
],
[
5.149697617410026,
1.769157400567431,
8.91953791697056
]
] |
[
[
6.400680812337624,
0,
3.695434790000001
],
[
2.133560270779208,
6.034619742152738,
3.6954347900000006
],
[
0,
0,
7.3908695799999995
]
] |
[
55,
55,
30,
26,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.280127
| 4.1841
| 0.010072
| 225
| 225
|
[
"C",
"Cs",
"Fe",
"N",
"Zn"
] |
mp-752492
|
mp-752492
|
Mn4O3F5
|
# generated using pymatgen
data_Mn4O3F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76209456
_cell_length_b 5.76209456
_cell_length_c 5.76209456
_cell_angle_alpha 114.27768555
_cell_angle_beta 112.08054267
_cell_angle_gamma 102.29417368
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4O3F5
_chemical_formula_sum 'Mn4 O3 F5'
_cell_volume 145.50743072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50780700 0.75886700 0.26667400 1
Mn Mn1 1 0.50780700 0.24113300 0.74894000 1
Mn Mn2 1 0.97757000 0.50000000 0.47757000 1
Mn Mn3 1 0.00855000 0.00000000 0.00855000 1
O O4 1 0.68085900 0.50000000 0.18085900 1
O O5 1 0.70763200 0.00000000 0.70763200 1
O O6 1 0.31175600 0.00000000 0.31175600 1
F F7 1 0.80938400 0.05750000 0.24905200 1
F F8 1 0.80938400 0.56033200 0.75188400 1
F F9 1 0.29614900 0.50000000 0.79614900 1
F F10 1 0.19155200 0.43966800 0.24905200 1
F F11 1 0.19155200 0.94250000 0.75188400 1
|
# generated using pymatgen
data_Mn4O3F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25308400
_cell_length_b 6.43752800
_cell_length_c 7.22939200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4O3F5
_chemical_formula_sum 'Mn8 O6 F10'
_cell_volume 291.01486117
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74113300 0.00780700 0.50000000 1.0
Mn Mn1 1 0.75886700 0.50780700 0.00000000 1.0
Mn Mn2 1 0.00000000 0.47757000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00855000 0.00000000 1.0
Mn Mn4 1 0.24113300 0.50780700 0.00000000 1.0
Mn Mn5 1 0.25886700 0.00780700 0.50000000 1.0
Mn Mn6 1 0.50000000 0.97757000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.50855000 0.50000000 1.0
O O8 1 0.00000000 0.18085900 0.50000000 1.0
O O9 1 0.00000000 0.70763200 0.00000000 1.0
O O10 1 0.00000000 0.31175600 0.00000000 1.0
O O11 1 0.50000000 0.68085900 0.00000000 1.0
O O12 1 0.50000000 0.20763200 0.50000000 1.0
O O13 1 0.50000000 0.81175600 0.50000000 1.0
F F14 1 0.75141600 0.00046800 0.80891600 1.0
F F15 1 0.24858400 0.00046800 0.80891600 1.0
F F16 1 0.50000000 0.29614900 0.00000000 1.0
F F17 1 0.25141600 0.50046800 0.69108400 1.0
F F18 1 0.74858400 0.50046800 0.69108400 1.0
F F19 1 0.25141600 0.50046800 0.30891600 1.0
F F20 1 0.74858400 0.50046800 0.30891600 1.0
F F21 1 0.00000000 0.79614900 0.50000000 1.0
F F22 1 0.75141600 0.00046800 0.19108400 1.0
F F23 1 0.24858400 0.00046800 0.19108400 1.0
|
[
[
-0.8939614693733432,
3.5889827861515995,
1.4173332341849738
],
[
3.262441288805625,
1.1404135193295977,
1.0079549492848485
],
[
1.0227900087528938,
2.364698152740598,
3.9849570662221536
],
[
-3.0087197395071286,
4.729396305481196,
-1.1961823541793795
],
[
-0.5614928752867213,
2.364698152740598,
2.9179641594193764
],
[
3.778387945841985,
2.1868705228215467e-17,
2.544692730052687
],
[
-1.3897569233725209,
4.729396305481196,
-0.10583298627578686
],
[
-0.013101225989906227,
2.0793642148383062,
0.02484616590288997
],
[
1.1359247810827087,
4.457456017916028,
-1.6812403742048745
],
[
2.723836673401177,
2.364698152740598,
-0.6315057738337861
],
[
1.1541821294519132,
0.2719402875651689,
4.053745472834392
],
[
2.3032081365245287,
2.65003209064289,
2.3476589327266284
]
] |
[
[
5.339481461892601,
0,
-2.1660266460946263
],
[
-3.0543723060063104,
4.729396305481196,
-1.2269287348432705
],
[
0,
0,
5.7620945599999995
]
] |
[
25,
25,
25,
25,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.483473
| 0
| 0.048916
| 44
| 44
|
[
"F",
"Mn",
"O"
] |
mp-777295
|
mp-777295
|
TmCrO3
|
# generated using pymatgen
data_TmCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24554700
_cell_length_b 5.56617900
_cell_length_c 7.59400800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCrO3
_chemical_formula_sum 'Tm4 Cr4 O12'
_cell_volume 221.72721468
_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 0.52070200 0.56964100 0.25000000 1
Tm Tm1 1 0.97929800 0.06964100 0.25000000 1
Tm Tm2 1 0.47929800 0.43035900 0.75000000 1
Tm Tm3 1 0.02070200 0.93035900 0.75000000 1
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1
Cr Cr5 1 0.50000000 0.00000000 0.50000000 1
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.37893900 0.95222700 0.25000000 1
O O9 1 0.12106100 0.45222700 0.25000000 1
O O10 1 0.62106100 0.04777300 0.75000000 1
O O11 1 0.87893900 0.54777300 0.75000000 1
O O12 1 0.81034700 0.80525900 0.06147900 1
O O13 1 0.68965300 0.30525900 0.43852100 1
O O14 1 0.18965300 0.19474100 0.56147900 1
O O15 1 0.31034700 0.69474100 0.93852100 1
O O16 1 0.18965300 0.19474100 0.93852100 1
O O17 1 0.31034700 0.69474100 0.56147900 1
O O18 1 0.81034700 0.80525900 0.43852100 1
O O19 1 0.68965300 0.30525900 0.06147900 1
|
# generated using pymatgen
data_TmCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24554700
_cell_length_b 5.56617900
_cell_length_c 7.59400800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCrO3
_chemical_formula_sum 'Tm4 Cr4 O12'
_cell_volume 221.72721468
_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 0.52070200 0.56964100 0.25000000 1.0
Tm Tm1 1 0.97929800 0.06964100 0.25000000 1.0
Tm Tm2 1 0.47929800 0.43035900 0.75000000 1.0
Tm Tm3 1 0.02070200 0.93035900 0.75000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr6 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.37893900 0.95222700 0.25000000 1.0
O O9 1 0.12106100 0.45222700 0.25000000 1.0
O O10 1 0.62106100 0.04777300 0.75000000 1.0
O O11 1 0.87893900 0.54777300 0.75000000 1.0
O O12 1 0.81034700 0.80525900 0.06147900 1.0
O O13 1 0.68965300 0.30525900 0.43852100 1.0
O O14 1 0.18965300 0.19474100 0.56147900 1.0
O O15 1 0.31034700 0.69474100 0.93852100 1.0
O O16 1 0.18965300 0.19474100 0.93852100 1.0
O O17 1 0.31034700 0.69474100 0.56147900 1.0
O O18 1 0.81034700 0.80525900 0.43852100 1.0
O O19 1 0.68965300 0.30525900 0.06147900 1.0
|
[
[
2.731366813994,
3.1707237717389996,
1.8985020000000004
],
[
5.1369536860060006,
0.38763427173899995,
1.8985020000000004
],
[
2.514180186006,
2.395455228261,
5.695506
],
[
0.1085933139939997,
5.178544728261,
5.695506
],
[
-1.704150823957804e-16,
2.7830895,
1.704150823957804e-16
],
[
2.6227735,
0,
3.797004
],
[
-1.704150823957804e-16,
2.7830895,
3.797004
],
[
2.6227735,
0,
1.6059855858317502e-16
],
[
1.9877423346329999,
5.300265930633,
1.8985020000000004
],
[
0.6350311653669999,
2.517176430633,
1.8985020000000001
],
[
3.257804665367,
0.26591306936700004,
5.695506
],
[
4.610515834633,
3.0490025693669995,
5.695506
],
[
4.250713274809001,
4.482215735361,
0.4668720178320005
],
[
3.617607225191,
1.699126235361,
3.330131982168
],
[
0.9948337251909999,
1.083963264639,
4.263876017832
],
[
1.6279397748089997,
3.8670527646390003,
7.127135982168
],
[
0.9948337251909999,
1.083963264639,
7.127135982168
],
[
1.6279397748089997,
3.8670527646390003,
4.263876017832
],
[
4.250713274809001,
4.482215735361,
3.3301319821680004
],
[
3.617607225191,
1.699126235361,
0.4668720178320003
]
] |
[
[
5.245547,
0,
3.2119711716635005e-16
],
[
-3.408301647915608e-16,
5.566179,
3.408301647915608e-16
],
[
0,
0,
7.594008
]
] |
[
69,
69,
69,
69,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.248742
| 2.677
| 0
| 62
| 62
|
[
"Cr",
"O",
"Tm"
] |
mp-1519036
|
mp-1519036
|
Sr2DySbO6
|
# generated using pymatgen
data_Sr2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93454164
_cell_length_b 5.93454164
_cell_length_c 5.93454164
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DySbO6
_chemical_formula_sum 'Sr2 Dy1 Sb1 O6'
_cell_volume 147.79050987
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Dy Dy2 1 -0.00000000 -0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73755465 0.26244535 0.26244535 1
O O5 1 0.26244535 0.73755465 0.73755465 1
O O6 1 0.73755465 0.26244535 0.73755465 1
O O7 1 0.26244535 0.73755465 0.26244535 1
O O8 1 0.73755465 0.73755465 0.26244535 1
O O9 1 0.26244535 0.26244535 0.73755465 1
|
# generated using pymatgen
data_Sr2DySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39270927
_cell_length_b 8.39270927
_cell_length_c 8.39270927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DySbO6
_chemical_formula_sum 'Sr8 Dy4 Sb4 O24'
_cell_volume 591.16203818
_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
Dy Dy8 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.26244535 0.00000000 1.0
O O17 1 0.00000000 0.73755465 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.23755465 1.0
O O19 1 0.00000000 0.50000000 0.76244535 1.0
O O20 1 0.73755465 0.00000000 0.00000000 1.0
O O21 1 0.76244535 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.76244535 0.50000000 1.0
O O23 1 0.00000000 0.23755465 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.73755465 1.0
O O25 1 0.00000000 0.00000000 0.26244535 1.0
O O26 1 0.73755465 0.50000000 0.50000000 1.0
O O27 1 0.76244535 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.26244535 0.50000000 1.0
O O29 1 0.50000000 0.73755465 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.73755465 1.0
O O31 1 0.50000000 0.50000000 0.26244535 1.0
O O32 1 0.23755465 0.00000000 0.50000000 1.0
O O33 1 0.26244535 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.76244535 0.00000000 1.0
O O35 1 0.50000000 0.23755465 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.23755465 1.0
O O37 1 0.50000000 0.00000000 0.76244535 1.0
O O38 1 0.23755465 0.50000000 0.00000000 1.0
O O39 1 0.26244535 0.00000000 0.00000000 1.0
|
[
[
5.139463820056564,
3.634149718824914,
8.901812459999999
],
[
1.7131546066855212,
1.2113832396083046,
2.9672708200000004
],
[
0,
0,
0
],
[
3.4263092133710424,
2.422766479216609,
5.934541639999999
],
[
2.6123735273969086,
3.5738453652206763,
4.524763677799374
],
[
4.240244899345176,
1.2716875932125415,
7.344319602200626
],
[
4.240244899345176,
1.2716875932125415,
4.524763677799375
],
[
2.6123735273969095,
3.5738453652206763,
7.344319602200626
],
[
5.05418058531931,
3.5738453652206768,
5.93454164
],
[
1.7984378414227757,
1.2716875932125422,
5.934541639999999
]
] |
[
[
5.139463820056564,
0,
2.9672708200000004
],
[
1.7131546066855212,
4.8455329584332185,
2.96727082
],
[
0,
0,
5.934541639999999
]
] |
[
38,
38,
66,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.061565
| 3.4626
| 0.050393
| 225
| 225
|
[
"Dy",
"O",
"Sb",
"Sr"
] |
mp-1217742
|
mp-1217742
|
Tb3U(CoGe)8
|
# generated using pymatgen
data_Tb3U(CoGe)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99339600
_cell_length_b 3.99339600
_cell_length_c 20.12633400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3U(CoGe)8
_chemical_formula_sum 'Tb3 U1 Co8 Ge8'
_cell_volume 320.95890729
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.24897800 1
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1
Tb Tb2 1 0.50000000 0.50000000 0.75102200 1
U U3 1 0.00000000 0.00000000 0.00000000 1
Co Co4 1 0.00000000 0.50000000 0.12325200 1
Co Co5 1 0.50000000 0.00000000 0.37502800 1
Co Co6 1 0.00000000 0.50000000 0.62497200 1
Co Co7 1 0.50000000 0.00000000 0.87674800 1
Co Co8 1 0.50000000 0.00000000 0.12325200 1
Co Co9 1 0.00000000 0.50000000 0.37502800 1
Co Co10 1 0.50000000 0.00000000 0.62497200 1
Co Co11 1 0.00000000 0.50000000 0.87674800 1
Ge Ge12 1 0.50000000 0.50000000 0.06246300 1
Ge Ge13 1 0.00000000 0.00000000 0.31390000 1
Ge Ge14 1 0.50000000 0.50000000 0.56427900 1
Ge Ge15 1 0.00000000 0.00000000 0.81381100 1
Ge Ge16 1 0.00000000 0.00000000 0.18618900 1
Ge Ge17 1 0.50000000 0.50000000 0.43572100 1
Ge Ge18 1 0.00000000 0.00000000 0.68610000 1
Ge Ge19 1 0.50000000 0.50000000 0.93753700 1
|
# generated using pymatgen
data_Tb3U(CoGe)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99339600
_cell_length_b 3.99339600
_cell_length_c 20.12633400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3U(CoGe)8
_chemical_formula_sum 'Tb3 U1 Co8 Ge8'
_cell_volume 320.95890729
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.24897800 1.0
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.75102200 1.0
U U3 1 0.00000000 0.00000000 0.00000000 1.0
Co Co4 1 0.00000000 0.50000000 0.12325200 1.0
Co Co5 1 0.50000000 0.00000000 0.37502800 1.0
Co Co6 1 0.00000000 0.50000000 0.62497200 1.0
Co Co7 1 0.50000000 0.00000000 0.87674800 1.0
Co Co8 1 0.50000000 0.00000000 0.12325200 1.0
Co Co9 1 0.00000000 0.50000000 0.37502800 1.0
Co Co10 1 0.50000000 0.00000000 0.62497200 1.0
Co Co11 1 0.00000000 0.50000000 0.87674800 1.0
Ge Ge12 1 0.50000000 0.50000000 0.06246300 1.0
Ge Ge13 1 0.00000000 0.00000000 0.31390000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.56427900 1.0
Ge Ge15 1 0.00000000 0.00000000 0.81381100 1.0
Ge Ge16 1 0.00000000 0.00000000 0.18618900 1.0
Ge Ge17 1 0.50000000 0.50000000 0.43572100 1.0
Ge Ge18 1 0.00000000 0.00000000 0.68610000 1.0
Ge Ge19 1 0.50000000 0.50000000 0.93753700 1.0
|
[
[
1.9966979999999999,
1.996698,
5.0110143866520005
],
[
0,
0,
10.063167
],
[
1.9966979999999999,
1.996698,
15.115319613348
],
[
0,
0,
0
],
[
-1.222624907281961e-16,
1.996698,
2.4806109181680003
],
[
1.996698,
0,
7.547938787352
],
[
-1.222624907281961e-16,
1.996698,
12.578395212648
],
[
1.996698,
0,
17.645723081832
],
[
1.996698,
0,
2.4806109181680003
],
[
-1.222624907281961e-16,
1.996698,
7.547938787352
],
[
1.996698,
0,
12.578395212648
],
[
-1.222624907281961e-16,
1.996698,
17.645723081832
],
[
1.9966979999999999,
1.996698,
1.2571512006420003
],
[
0,
0,
6.3176562426
],
[
1.9966979999999999,
1.996698,
11.356867623186
],
[
0,
0,
16.379031998873998
],
[
0,
0,
3.7473020011259996
],
[
1.9966979999999999,
1.996698,
8.769466376814
],
[
0,
0,
13.808677757400002
],
[
1.9966979999999999,
1.996698,
18.869182799358
]
] |
[
[
3.993396,
0,
2.445249814563922e-16
],
[
-2.445249814563922e-16,
3.993396,
2.445249814563922e-16
],
[
0,
0,
20.126334
]
] |
[
65,
65,
65,
92,
27,
27,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.524492
| 0
| 0.050215
| 123
| 123
|
[
"Co",
"Ge",
"Tb",
"U"
] |
mp-754700
|
mp-754700
|
Li4V3FeO10
|
# generated using pymatgen
data_Li4V3FeO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69595400
_cell_length_b 6.69595400
_cell_length_c 4.65389700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3FeO10
_chemical_formula_sum 'Li4 V3 Fe1 O10'
_cell_volume 208.66119497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23904900 0.76095100 0.00000000 1
Li Li1 1 0.76095100 0.76095100 0.00000000 1
Li Li2 1 0.76095100 0.23904900 0.00000000 1
Li Li3 1 0.23904900 0.23904900 0.00000000 1
V V4 1 0.50000000 0.00000000 0.60463900 1
V V5 1 0.00000000 0.50000000 0.39536100 1
V V6 1 0.50000000 0.50000000 0.50000000 1
Fe Fe7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.00000000 0.77090800 0.25735700 1
O O9 1 0.50000000 0.00000000 0.24169700 1
O O10 1 0.77090800 0.00000000 0.74264300 1
O O11 1 0.22909200 0.00000000 0.74264300 1
O O12 1 0.00000000 0.22909200 0.25735700 1
O O13 1 0.50000000 0.29202700 0.72637200 1
O O14 1 0.29202700 0.50000000 0.27362800 1
O O15 1 0.70797300 0.50000000 0.27362800 1
O O16 1 0.00000000 0.50000000 0.75830300 1
O O17 1 0.50000000 0.70797300 0.72637200 1
|
# generated using pymatgen
data_Li4V3FeO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69595400
_cell_length_b 6.69595400
_cell_length_c 4.65389700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4V3FeO10
_chemical_formula_sum 'Li4 V3 Fe1 O10'
_cell_volume 208.66119497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76095100 0.23904900 0.00000000 1.0
Li Li1 1 0.76095100 0.76095100 0.00000000 1.0
Li Li2 1 0.23904900 0.76095100 0.00000000 1.0
Li Li3 1 0.23904900 0.23904900 0.00000000 1.0
V V4 1 0.00000000 0.50000000 0.60463900 1.0
V V5 1 0.50000000 0.00000000 0.39536100 1.0
V V6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.77090800 0.00000000 0.25735700 1.0
O O9 1 0.00000000 0.50000000 0.24169700 1.0
O O10 1 0.00000000 0.77090800 0.74264300 1.0
O O11 1 0.00000000 0.22909200 0.74264300 1.0
O O12 1 0.22909200 0.00000000 0.25735700 1.0
O O13 1 0.29202700 0.50000000 0.72637200 1.0
O O14 1 0.50000000 0.29202700 0.27362800 1.0
O O15 1 0.50000000 0.70797300 0.27362800 1.0
O O16 1 0.50000000 0.00000000 0.75830300 1.0
O O17 1 0.70797300 0.50000000 0.72637200 1.0
|
[
[
4.653897,
1.6006611077460005,
5.095292892254001
],
[
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],
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[
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[
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0,
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[
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[
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[
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[
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[
3.380460471684,
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]
] |
[
[
4.653897,
0,
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[
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4.1000893166689586e-16
],
[
0,
0,
6.695954
]
] |
[
3,
3,
3,
3,
23,
23,
23,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.317689
| 1.0785
| 0.071632
| 115
| 115
|
[
"Fe",
"Li",
"O",
"V"
] |
mp-1205521
|
mp-1205521
|
CaTlBr3
|
# generated using pymatgen
data_CaTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57100891
_cell_length_b 7.57100891
_cell_length_c 10.92747500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.84714442
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlBr3
_chemical_formula_sum 'Ca2 Tl2 Br6'
_cell_volume 342.54294800
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
Tl Tl2 1 0.25437500 0.74562500 0.25000000 1
Tl Tl3 1 0.74562500 0.25437500 0.75000000 1
Br Br4 1 0.63123800 0.36876200 0.05156300 1
Br Br5 1 0.36876200 0.63123800 0.94843700 1
Br Br6 1 0.36876200 0.63123800 0.55156300 1
Br Br7 1 0.63123800 0.36876200 0.44843700 1
Br Br8 1 0.92831100 0.07168900 0.25000000 1
Br Br9 1 0.07168900 0.92831100 0.75000000 1
|
# generated using pymatgen
data_CaTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31992800
_cell_length_b 14.51271600
_cell_length_c 10.92747500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTlBr3
_chemical_formula_sum 'Ca4 Tl4 Br12'
_cell_volume 685.08589616
_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 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.50000000 0.24562500 0.75000000 1.0
Tl Tl5 1 0.00000000 0.25437500 0.25000000 1.0
Tl Tl6 1 0.00000000 0.74562500 0.75000000 1.0
Tl Tl7 1 0.50000000 0.75437500 0.25000000 1.0
Br Br8 1 0.00000000 0.36876200 0.55156300 1.0
Br Br9 1 0.50000000 0.13123800 0.44843700 1.0
Br Br10 1 0.50000000 0.13123800 0.05156300 1.0
Br Br11 1 0.00000000 0.36876200 0.94843700 1.0
Br Br12 1 0.00000000 0.07168900 0.75000000 1.0
Br Br13 1 0.50000000 0.42831100 0.25000000 1.0
Br Br14 1 0.50000000 0.86876200 0.55156300 1.0
Br Br15 1 0.00000000 0.63123800 0.44843700 1.0
Br Br16 1 0.00000000 0.63123800 0.05156300 1.0
Br Br17 1 0.50000000 0.86876200 0.94843700 1.0
Br Br18 1 0.50000000 0.57168900 0.75000000 1.0
Br Br19 1 0.00000000 0.92831100 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.4637375
],
[
2.159964000322343,
3.5646858677859243,
8.19560625
],
[
1.5251572455427351e-16,
3.6916721327961084,
2.7318687499999994
],
[
3.3534502538327963e-16,
5.3517381780212645,
10.364021606575
],
[
2.1599640003223426,
1.9046198225607702,
0.5634533934250011
],
[
2.1599640003223426,
1.9046198225607702,
4.9002841065750005
],
[
3.3534502538327963e-16,
5.3517381780212645,
6.027190893425001
],
[
-4.03430408469587e-16,
1.0404020974074493,
8.195606249999999
],
[
2.1599640003223435,
6.215955903174583,
2.7318687500000003
]
] |
[
[
4.319928000644685,
0,
1.2237360061345565e-15
],
[
-2.159964000322342,
7.256358000582034,
4.635905913973795e-16
],
[
0,
0,
10.927475
]
] |
[
20,
20,
81,
81,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.917492
| 3.7386
| 0
| 63
| 63
|
[
"Br",
"Ca",
"Tl"
] |
mp-22790
|
mp-22790
|
VGaCo2
|
# generated using pymatgen
data_VGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06950418
_cell_length_b 4.06950418
_cell_length_c 4.06950418
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGaCo2
_chemical_formula_sum 'V1 Ga1 Co2'
_cell_volume 47.65511239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_VGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75514800
_cell_length_b 5.75514800
_cell_length_c 5.75514800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VGaCo2
_chemical_formula_sum 'V4 Ga4 Co8'
_cell_volume 190.62044989
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.00000000 1.0
V V1 1 0.00000000 0.00000000 0.50000000 1.0
V V2 1 0.50000000 0.50000000 0.50000000 1.0
V V3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.25000000 1.0
Co Co11 1 0.75000000 0.75000000 0.75000000 1.0
Co Co12 1 0.25000000 0.25000000 0.25000000 1.0
Co Co13 1 0.25000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.3495293337913075,
1.6613681245205443,
4.069504180000001
],
[
0,
0,
0
],
[
3.524294000686961,
2.492052186780817,
6.10425627
],
[
1.1747646668956535,
0.8306840622602727,
2.034752090000002
]
] |
[
[
3.524294000686961,
0,
2.0347520899999996
],
[
1.1747646668956528,
3.3227362490410894,
2.034752089999999
],
[
0,
0,
4.06950418
]
] |
[
23,
31,
27,
27
] |
[
1,
1,
1
] | -0.314844
| 0
| 0
| 225
| 225
|
[
"V",
"Ga",
"Co"
] |
mp-8697
|
mp-8697
|
ScBO3
|
# generated using pymatgen
data_ScBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85526881
_cell_length_b 5.85526881
_cell_length_c 5.85526834
_cell_angle_alpha 48.40924406
_cell_angle_beta 48.40924406
_cell_angle_gamma 48.40923588
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBO3
_chemical_formula_sum 'Sc2 B2 O6'
_cell_volume 102.96418455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.25000000 0.25000000 0.25000000 1
B B3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.53904800 0.25000000 0.96095200 1
O O5 1 0.25000000 0.96095200 0.53904800 1
O O6 1 0.03904800 0.46095200 0.75000000 1
O O7 1 0.46095200 0.75000000 0.03904800 1
O O8 1 0.75000000 0.03904800 0.46095200 1
O O9 1 0.96095200 0.53904800 0.25000000 1
|
# generated using pymatgen
data_ScBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80128028
_cell_length_b 4.80128028
_cell_length_c 15.47257765
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBO3
_chemical_formula_sum 'Sc6 B6 O18'
_cell_volume 308.89254102
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.33333333 1.0
Sc Sc2 1 0.66666667 0.33333333 0.83333333 1.0
Sc Sc3 1 0.33333333 0.66666667 0.66666667 1.0
Sc Sc4 1 0.33333333 0.66666667 0.16666667 1.0
Sc Sc5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.33333333 0.66666667 0.41666667 1.0
B B7 1 0.00000000 0.00000000 0.25000000 1.0
B B8 1 0.00000000 0.00000000 0.75000000 1.0
B B9 1 0.66666667 0.33333333 0.58333333 1.0
B B10 1 0.66666667 0.33333333 0.08333333 1.0
B B11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.62238133 0.95571467 0.41666667 1.0
O O13 1 0.33333333 0.37761867 0.41666667 1.0
O O14 1 0.28904800 1.00000000 0.25000000 1.0
O O15 1 0.71095200 0.71095200 0.25000000 1.0
O O16 1 0.00000000 0.28904800 0.25000000 1.0
O O17 1 0.04428533 0.66666667 0.41666667 1.0
O O18 1 0.28904800 0.28904800 0.75000000 1.0
O O19 1 0.00000000 0.71095200 0.75000000 1.0
O O20 1 0.95571467 0.33333333 0.58333333 1.0
O O21 1 0.37761867 0.04428533 0.58333333 1.0
O O22 1 0.66666667 0.62238133 0.58333333 1.0
O O23 1 0.71095200 0.00000000 0.75000000 1.0
O O24 1 0.95571467 0.62238133 0.08333333 1.0
O O25 1 0.66666667 0.04428533 0.08333333 1.0
O O26 1 0.62238133 0.66666667 0.91666667 1.0
O O27 1 0.04428533 0.37761867 0.91666667 1.0
O O28 1 0.33333333 0.95571467 0.91666667 1.0
O O29 1 0.37761867 0.33333333 0.08333333 1.0
|
[
[
0,
0,
0
],
[
3.0631714440483306,
2.0077794064710823,
4.8961425490531125
],
[
1.5315857220241653,
1.0038897032355412,
2.4480712745265563
],
[
4.594757166072496,
3.011669109706623,
7.344213823579668
],
[
2.036597932130655,
2.1645789469988475,
3.0170646844751
],
[
4.6449767525451575,
1.0038897032355412,
3.847586243631123
],
[
2.0868175186033167,
0.15679954052776562,
5.375705444526556
],
[
4.0897449559660055,
1.8509798659433165,
6.775220413631125
],
[
1.4813661355515033,
3.011669109706623,
5.9446988544751
],
[
4.039525369493344,
3.8587592724143986,
4.416579653579669
]
] |
[
[
4.379185979533066,
0,
1.968508379053112
],
[
1.7471569085635947,
4.015558812942164,
1.968508379053112
],
[
0,
0,
5.85526834
]
] |
[
21,
21,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.436941
| 4.1741
| 0
| 167
| 167
|
[
"Sc",
"B",
"O"
] |
mp-865855
|
mp-865855
|
Ac2SiPd
|
# generated using pymatgen
data_Ac2SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43243270
_cell_length_b 5.43243270
_cell_length_c 5.43243270
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2SiPd
_chemical_formula_sum 'Ac2 Si1 Pd1'
_cell_volume 113.36214796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.25000000 0.25000000 0.25000000 1
Ac Ac1 1 0.75000000 0.75000000 0.75000000 1
Si Si2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ac2SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68262000
_cell_length_b 7.68262000
_cell_length_c 7.68262000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac2SiPd
_chemical_formula_sum 'Ac8 Si4 Pd4'
_cell_volume 453.44859202
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.75000000 0.25000000 0.75000000 1.0
Ac Ac1 1 0.75000000 0.25000000 0.25000000 1.0
Ac Ac2 1 0.75000000 0.75000000 0.25000000 1.0
Ac Ac3 1 0.75000000 0.75000000 0.75000000 1.0
Ac Ac4 1 0.25000000 0.25000000 0.25000000 1.0
Ac Ac5 1 0.25000000 0.25000000 0.75000000 1.0
Ac Ac6 1 0.25000000 0.75000000 0.75000000 1.0
Ac Ac7 1 0.25000000 0.75000000 0.25000000 1.0
Si Si8 1 0.00000000 0.50000000 0.00000000 1.0
Si Si9 1 0.00000000 0.00000000 0.50000000 1.0
Si Si10 1 0.50000000 0.50000000 0.50000000 1.0
Si Si11 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.704624722549289,
3.32667204425248,
8.14864905
],
[
1.568208240849763,
1.108890681417494,
2.716216350000001
],
[
3.1364164816995257,
2.217781362834987,
5.4324327
],
[
0,
0,
0
]
] |
[
[
4.704624722549288,
0,
2.7162163499999994
],
[
1.5682082408497637,
4.435562725669974,
2.7162163499999994
],
[
0,
0,
5.4324327
]
] |
[
89,
89,
14,
46
] |
[
1,
1,
1
] | -0.555161
| 0
| 0
| 225
| 225
|
[
"Ac",
"Si",
"Pd"
] |
mp-12453
|
mp-12453
|
HoCuS2
|
# generated using pymatgen
data_HoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94496500
_cell_length_b 6.24253400
_cell_length_c 13.39075500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuS2
_chemical_formula_sum 'Ho4 Cu4 S8'
_cell_volume 329.76847438
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.50070100 0.13332100 1
Ho Ho1 1 0.75000000 0.49929900 0.86667900 1
Ho Ho2 1 0.75000000 0.00070100 0.36667900 1
Ho Ho3 1 0.25000000 0.99929900 0.63332100 1
Cu Cu4 1 0.25000000 0.12708800 0.95516000 1
Cu Cu5 1 0.75000000 0.62708800 0.54484000 1
Cu Cu6 1 0.75000000 0.87291200 0.04484000 1
Cu Cu7 1 0.25000000 0.37291200 0.45516000 1
S S8 1 0.25000000 0.26084100 0.79510900 1
S S9 1 0.75000000 0.73915900 0.20489100 1
S S10 1 0.75000000 0.76084100 0.70489100 1
S S11 1 0.25000000 0.23915900 0.29510900 1
S S12 1 0.25000000 0.74652000 0.96009000 1
S S13 1 0.25000000 0.75348000 0.46009000 1
S S14 1 0.75000000 0.24652000 0.53991000 1
S S15 1 0.75000000 0.25348000 0.03991000 1
|
# generated using pymatgen
data_HoCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94496500
_cell_length_b 6.24253400
_cell_length_c 13.39075500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCuS2
_chemical_formula_sum 'Ho4 Cu4 S8'
_cell_volume 329.76847438
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.50070100 0.13332100 1.0
Ho Ho1 1 0.75000000 0.49929900 0.86667900 1.0
Ho Ho2 1 0.75000000 0.00070100 0.36667900 1.0
Ho Ho3 1 0.25000000 0.99929900 0.63332100 1.0
Cu Cu4 1 0.25000000 0.12708800 0.95516000 1.0
Cu Cu5 1 0.75000000 0.62708800 0.54484000 1.0
Cu Cu6 1 0.75000000 0.87291200 0.04484000 1.0
Cu Cu7 1 0.25000000 0.37291200 0.45516000 1.0
S S8 1 0.25000000 0.26084100 0.79510900 1.0
S S9 1 0.75000000 0.73915900 0.20489100 1.0
S S10 1 0.75000000 0.76084100 0.70489100 1.0
S S11 1 0.25000000 0.23915900 0.29510900 1.0
S S12 1 0.25000000 0.74652000 0.96009000 1.0
S S13 1 0.25000000 0.75348000 0.46009000 1.0
S S14 1 0.75000000 0.24652000 0.53991000 1.0
S S15 1 0.75000000 0.25348000 0.03991000 1.0
|
[
[
0.9862412499999997,
3.1256430163339997,
1.7852688473550002
],
[
2.95872375,
3.116890983666,
11.605486152645
],
[
2.95872375,
0.004376016334,
4.910108652645
],
[
0.9862412499999996,
6.238157983666,
8.480646347355002
],
[
0.98624125,
0.7933511609920001,
12.7903135458
],
[
2.9587237499999994,
3.914618160992,
7.2958189542000005
],
[
2.9587237499999994,
5.449182839008,
0.6004414542000005
],
[
0.9862412499999998,
2.327915839008,
6.094936045800001
],
[
0.9862412499999998,
1.628308811094,
10.647109817295
],
[
2.9587237499999994,
4.614225188906,
2.7436451827050004
],
[
2.9587237499999994,
4.749575811094,
9.439022682705001
],
[
0.9862412499999998,
1.492958188906,
3.9517323172950003
],
[
0.9862412499999996,
4.66017648168,
12.856329967950002
],
[
0.9862412499999996,
4.70362451832,
6.1609524679500005
],
[
2.95872375,
1.53890948168,
7.229802532050001
],
[
2.95872375,
1.5823575183199998,
0.5344250320500004
]
] |
[
[
3.944965,
0,
2.415594379999169e-16
],
[
-3.822449640834262e-16,
6.242534,
3.822449640834262e-16
],
[
0,
0,
13.390755
]
] |
[
67,
67,
67,
67,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.624137
| 1.6149
| 0
| 62
| 62
|
[
"Cu",
"Ho",
"S"
] |
mp-1105896
|
mp-1105896
|
La5Pb3
|
# generated using pymatgen
data_La5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66937132
_cell_length_b 9.66937132
_cell_length_c 7.00449000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999532
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Pb3
_chemical_formula_sum 'La10 Pb6'
_cell_volume 567.15745854
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
La La1 1 0.33333300 0.66666700 0.50000000 1
La La2 1 0.33333300 0.66666700 0.00000000 1
La La3 1 0.66666700 0.33333300 0.00000000 1
La La4 1 0.75337500 0.75337500 0.25000000 1
La La5 1 0.24662500 0.00000000 0.25000000 1
La La6 1 0.00000000 0.24662500 0.25000000 1
La La7 1 0.24662500 0.24662500 0.75000000 1
La La8 1 0.75337500 0.00000000 0.75000000 1
La La9 1 0.00000000 0.75337500 0.75000000 1
Pb Pb10 1 0.38942000 0.38942000 0.25000000 1
Pb Pb11 1 0.61058000 0.00000000 0.25000000 1
Pb Pb12 1 0.00000000 0.61058000 0.25000000 1
Pb Pb13 1 0.61058000 0.61058000 0.75000000 1
Pb Pb14 1 0.38942000 0.00000000 0.75000000 1
Pb Pb15 1 0.00000000 0.38942000 0.75000000 1
|
# generated using pymatgen
data_La5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66937132
_cell_length_b 9.66937132
_cell_length_c 7.00449000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Pb3
_chemical_formula_sum 'La10 Pb6'
_cell_volume 567.15743231
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
La La1 1 0.33333333 0.66666667 0.50000000 1.0
La La2 1 0.33333333 0.66666667 0.00000000 1.0
La La3 1 0.66666667 0.33333333 0.00000000 1.0
La La4 1 0.75337500 0.75337500 0.25000000 1.0
La La5 1 0.24662500 0.00000000 0.25000000 1.0
La La6 1 0.00000000 0.24662500 0.25000000 1.0
La La7 1 0.24662500 0.24662500 0.75000000 1.0
La La8 1 0.75337500 0.00000000 0.75000000 1.0
La La9 1 0.00000000 0.75337500 0.75000000 1.0
Pb Pb10 1 0.38942000 0.38942000 0.25000000 1.0
Pb Pb11 1 0.61058000 0.00000000 0.25000000 1.0
Pb Pb12 1 0.00000000 0.61058000 0.25000000 1.0
Pb Pb13 1 0.61058000 0.61058000 0.75000000 1.0
Pb Pb14 1 0.38942000 0.00000000 0.75000000 1.0
Pb Pb15 1 0.00000000 0.38942000 0.75000000 1.0
|
[
[
3.5022450000000007,
2.7913071988828597,
4.834685432002101
],
[
3.502245000000002,
5.582614397765719,
-4.5599579892899075e-7
],
[
2.1373422741464755e-15,
5.582614397765719,
-4.5599579937307996e-7
],
[
7.0044900000000005,
2.7913071988828597,
4.834685432002101
],
[
5.2533675,
2.0652184137734557,
-1.1923545195874454
],
[
5.253367500000002,
6.3087031828751226,
3.6423307937987475
],
[
5.2533674999999995,
1.1017065920314678e-16,
2.384708701795
],
[
1.7511225000000024,
6.308703182875123,
6.027039495593748
],
[
1.7511225000000008,
2.0652184137734557,
1.192354182207554
],
[
1.751122500000003,
8.373921596648579,
2.449976274211302
],
[
5.253367500000001,
5.112949048481689,
6.7174085320843275
],
[
5.2533675,
3.2609725481668894,
1.8827230233563743
],
[
5.253367500000003,
8.373921596648579,
1.069238396571902
],
[
1.7511225000000012,
3.2609725481668894,
7.786647763921974
],
[
1.751122500000002,
5.112949048481689,
2.9519619526499277
],
[
1.7511225,
1.6978812541387645e-16,
3.7654465794344
]
] |
[
[
7.00449,
0,
4.289013129079822e-16
],
[
3.206013411219713e-15,
8.373921596648579,
-4.834686343993698
],
[
0,
0,
9.66937132
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.552161
| 0
| 0
| 193
| 193
|
[
"La",
"Pb"
] |
mp-20027
|
mp-20027
|
FeP2
|
# generated using pymatgen
data_FeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72379100
_cell_length_b 4.96140000
_cell_length_c 5.64540500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeP2
_chemical_formula_sum 'Fe2 P4'
_cell_volume 76.29096818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
P P2 1 0.50000000 0.67069700 0.13219700 1
P P3 1 0.50000000 0.32930300 0.86780300 1
P P4 1 0.00000000 0.17069700 0.36780300 1
P P5 1 0.00000000 0.82930300 0.63219700 1
|
# generated using pymatgen
data_FeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72379100
_cell_length_b 4.96140000
_cell_length_c 5.64540500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeP2
_chemical_formula_sum 'Fe2 P4'
_cell_volume 76.29096818
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
P P2 1 0.50000000 0.67069700 0.13219700 1.0
P P3 1 0.50000000 0.32930300 0.86780300 1.0
P P4 1 0.00000000 0.17069700 0.36780300 1.0
P P5 1 0.00000000 0.82930300 0.63219700 1.0
|
[
[
1.3618954999999997,
2.4807,
2.8227025000000006
],
[
0,
0,
0
],
[
1.3618954999999997,
3.3275960958,
0.7463056047850004
],
[
1.3618955,
1.6338039042,
4.899099395215
],
[
-5.1857429646593e-17,
0.8468960958,
2.0763968952150003
],
[
-2.519407018178909e-16,
4.1145039042,
3.5690081047850004
]
] |
[
[
2.723791,
0,
1.667840964848184e-16
],
[
-3.037981314644839e-16,
4.9614,
3.037981314644839e-16
],
[
0,
0,
5.645405
]
] |
[
26,
26,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.536761
| 0.4713
| 0
| 58
| 58
|
[
"Fe",
"P"
] |
mp-1092293
|
mp-1092293
|
Bi2Pt
|
# generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95725562
_cell_length_b 3.95725562
_cell_length_c 5.92704935
_cell_angle_alpha 88.43743859
_cell_angle_beta 88.43743859
_cell_angle_gamma 64.04654724
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pt
_chemical_formula_sum 'Bi2 Pt1'
_cell_volume 83.41306973
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33949900 0.33949900 0.26248500 1
Bi Bi1 1 0.66050100 0.66050100 0.73751500 1
Pt Pt2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Bi2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71018201
_cell_length_b 4.19677800
_cell_length_c 5.92704935
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.84309602
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2Pt
_chemical_formula_sum 'Bi4 Pt2'
_cell_volume 166.82613976
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66050100 0.00000000 0.26248500 1.0
Bi Bi1 1 0.33949900 0.00000000 0.73751500 1.0
Bi Bi2 1 0.16050100 0.50000000 0.26248500 1.0
Bi Bi3 1 0.83949900 0.50000000 0.73751500 1.0
Pt Pt4 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.7551736422084105,
2.3498300895081456,
4.513834842083808
],
[
1.9301677005123585,
1.207817952672178,
1.6290310482674681
],
[
0,
0,
0
]
] |
[
[
3.9557841001815675,
0,
0.10790827017563864
],
[
1.7295572425392016,
3.557648042180323,
0.10790827017563864
],
[
0,
0,
5.92704935
]
] |
[
83,
83,
78
] |
[
1,
1,
1
] | -0.19768
| 0
| 0.049649
| 12
| 12
|
[
"Bi",
"Pt"
] |
mp-1218335
|
mp-1218335
|
SrCaSi4
|
# generated using pymatgen
data_SrCaSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93522181
_cell_length_b 3.93522181
_cell_length_c 10.12870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999677
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaSi4
_chemical_formula_sum 'Sr1 Ca1 Si4'
_cell_volume 135.83855209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.66666700 0.33333300 0.71389000 1
Si Si3 1 0.66666700 0.33333300 0.20214000 1
Si Si4 1 0.33333300 0.66666700 0.79786000 1
Si Si5 1 0.33333300 0.66666700 0.28611000 1
|
# generated using pymatgen
data_SrCaSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93522181
_cell_length_b 3.93522181
_cell_length_c 10.12870600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaSi4
_chemical_formula_sum 'Sr1 Ca1 Si4'
_cell_volume 135.83854781
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Si Si2 1 0.66666667 0.33333333 0.71389000 1.0
Si Si3 1 0.66666667 0.33333333 0.20214000 1.0
Si Si4 1 0.33333333 0.66666667 0.79786000 1.0
Si Si5 1 0.33333333 0.66666667 0.28611000 1.0
|
[
[
0,
0,
5.064353
],
[
0,
0,
0
],
[
-6.63736547284028e-16,
2.2720013343502647,
2.89792407366
],
[
-6.63736547284028e-16,
2.2720013343502647,
8.08128936916
],
[
1.9676110010615828,
1.1360006671751322,
2.0474166308399995
],
[
1.9676110010615828,
1.1360006671751322,
7.230781926340001
]
] |
[
[
3.935222002123166,
0,
1.114757666195448e-15
],
[
-1.967611001061584,
3.408002001525397,
2.409628396775677e-16
],
[
0,
0,
10.128706
]
] |
[
38,
20,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.312631
| 0
| 0.014198
| 164
| 164
|
[
"Ca",
"Si",
"Sr"
] |
mp-1209111
|
mp-1209111
|
RbSrCl3
|
# generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82755000
_cell_length_b 7.82755000
_cell_length_c 5.75905200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSrCl3
_chemical_formula_sum 'Rb2 Sr2 Cl6'
_cell_volume 352.86022018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Rb Rb1 1 0.00000000 0.50000000 0.00000000 1
Sr Sr2 1 0.00000000 0.00000000 0.50000000 1
Sr Sr3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1
Cl Cl6 1 0.67374900 0.17374900 0.50000000 1
Cl Cl7 1 0.32625100 0.82625100 0.50000000 1
Cl Cl8 1 0.17374900 0.32625100 0.50000000 1
Cl Cl9 1 0.82625100 0.67374900 0.50000000 1
|
# generated using pymatgen
data_RbSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82755000
_cell_length_b 7.82755000
_cell_length_c 5.75905200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSrCl3
_chemical_formula_sum 'Rb2 Sr2 Cl6'
_cell_volume 352.86022018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl4 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl5 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl6 1 0.17374900 0.67374900 0.50000000 1.0
Cl Cl7 1 0.82625100 0.32625100 0.50000000 1.0
Cl Cl8 1 0.32625100 0.17374900 0.50000000 1.0
Cl Cl9 1 0.67374900 0.82625100 0.50000000 1.0
|
[
[
-2.3964960131664655e-16,
3.9137749999999993,
2.3964960131664655e-16
],
[
-4.792992026332932e-16,
7.82755,
3.913775
],
[
2.879526,
0,
1.7632011494807905e-16
],
[
2.8795259999999994,
3.9137749999999993,
3.913775
],
[
0,
0,
0
],
[
-2.3964960131664655e-16,
3.9137749999999993,
3.913775
],
[
2.8795259999999994,
5.273803984949999,
1.3600289849500002
],
[
2.879526,
2.5537460150499993,
6.467521015049999
],
[
2.879526,
1.3600289849499996,
2.5537460150499998
],
[
2.8795259999999994,
6.467521015049998,
5.27380398495
]
] |
[
[
5.759052,
0,
3.526402298961581e-16
],
[
-4.792992026332932e-16,
7.82755,
4.792992026332932e-16
],
[
0,
0,
7.82755
]
] |
[
37,
37,
38,
38,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.631992
| 4.9009
| 0.009471
| 127
| 127
|
[
"Cl",
"Rb",
"Sr"
] |
mp-11151
|
mp-11151
|
NaPrTe2
|
# generated using pymatgen
data_NaPrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19288313
_cell_length_b 9.19288313
_cell_length_c 9.19288313
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrTe2
_chemical_formula_sum 'Na4 Pr4 Te8'
_cell_volume 549.33872978
_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 0.12500000 0.62500000 0.12500000 1
Na Na1 1 0.12500000 0.12500000 0.62500000 1
Na Na2 1 0.62500000 0.12500000 0.12500000 1
Na Na3 1 0.12500000 0.12500000 0.12500000 1
Pr Pr4 1 0.62500000 0.12500000 0.62500000 1
Pr Pr5 1 0.62500000 0.62500000 0.62500000 1
Pr Pr6 1 0.12500000 0.62500000 0.62500000 1
Pr Pr7 1 0.62500000 0.62500000 0.12500000 1
Te Te8 1 0.37783100 0.86650600 0.37783100 1
Te Te9 1 0.87216900 0.38349400 0.87216900 1
Te Te10 1 0.87216900 0.87216900 0.38349400 1
Te Te11 1 0.87216900 0.87216900 0.87216900 1
Te Te12 1 0.86650600 0.37783100 0.37783100 1
Te Te13 1 0.37783100 0.37783100 0.86650600 1
Te Te14 1 0.37783100 0.37783100 0.37783100 1
Te Te15 1 0.38349400 0.87216900 0.87216900 1
|
# generated using pymatgen
data_NaPrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.00070000
_cell_length_b 13.00070000
_cell_length_c 13.00070000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPrTe2
_chemical_formula_sum 'Na16 Pr16 Te32'
_cell_volume 2197.35491899
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37500000 0.37500000 0.62500000 1.0
Na Na1 1 0.12500000 0.37500000 0.87500000 1.0
Na Na2 1 0.37500000 0.12500000 0.87500000 1.0
Na Na3 1 0.12500000 0.12500000 0.62500000 1.0
Na Na4 1 0.37500000 0.87500000 0.12500000 1.0
Na Na5 1 0.12500000 0.87500000 0.37500000 1.0
Na Na6 1 0.37500000 0.62500000 0.37500000 1.0
Na Na7 1 0.12500000 0.62500000 0.12500000 1.0
Na Na8 1 0.87500000 0.37500000 0.12500000 1.0
Na Na9 1 0.62500000 0.37500000 0.37500000 1.0
Na Na10 1 0.87500000 0.12500000 0.37500000 1.0
Na Na11 1 0.62500000 0.12500000 0.12500000 1.0
Na Na12 1 0.87500000 0.87500000 0.62500000 1.0
Na Na13 1 0.62500000 0.87500000 0.87500000 1.0
Na Na14 1 0.87500000 0.62500000 0.87500000 1.0
Na Na15 1 0.62500000 0.62500000 0.62500000 1.0
Pr Pr16 1 0.37500000 0.37500000 0.12500000 1.0
Pr Pr17 1 0.12500000 0.12500000 0.12500000 1.0
Pr Pr18 1 0.37500000 0.62500000 0.87500000 1.0
Pr Pr19 1 0.12500000 0.87500000 0.87500000 1.0
Pr Pr20 1 0.37500000 0.87500000 0.62500000 1.0
Pr Pr21 1 0.12500000 0.62500000 0.62500000 1.0
Pr Pr22 1 0.37500000 0.12500000 0.37500000 1.0
Pr Pr23 1 0.12500000 0.37500000 0.37500000 1.0
Pr Pr24 1 0.87500000 0.37500000 0.62500000 1.0
Pr Pr25 1 0.62500000 0.12500000 0.62500000 1.0
Pr Pr26 1 0.87500000 0.62500000 0.37500000 1.0
Pr Pr27 1 0.62500000 0.87500000 0.37500000 1.0
Pr Pr28 1 0.87500000 0.87500000 0.12500000 1.0
Pr Pr29 1 0.62500000 0.62500000 0.12500000 1.0
Pr Pr30 1 0.87500000 0.12500000 0.87500000 1.0
Pr Pr31 1 0.62500000 0.37500000 0.87500000 1.0
Te Te32 1 0.12216867 0.12216867 0.87783133 1.0
Te Te33 1 0.12783133 0.12783133 0.37216867 1.0
Te Te34 1 0.37216867 0.12783133 0.12783133 1.0
Te Te35 1 0.37216867 0.37216867 0.37216867 1.0
Te Te36 1 0.12216867 0.87783133 0.12216867 1.0
Te Te37 1 0.37783133 0.62216867 0.12216867 1.0
Te Te38 1 0.37783133 0.37783133 0.87783133 1.0
Te Te39 1 0.12783133 0.37216867 0.12783133 1.0
Te Te40 1 0.12216867 0.62216867 0.37783133 1.0
Te Te41 1 0.12783133 0.62783133 0.87216867 1.0
Te Te42 1 0.37216867 0.62783133 0.62783133 1.0
Te Te43 1 0.37216867 0.87216867 0.87216867 1.0
Te Te44 1 0.12216867 0.37783133 0.62216867 1.0
Te Te45 1 0.37783133 0.12216867 0.62216867 1.0
Te Te46 1 0.37783133 0.87783133 0.37783133 1.0
Te Te47 1 0.12783133 0.87216867 0.62783133 1.0
Te Te48 1 0.62216867 0.12216867 0.37783133 1.0
Te Te49 1 0.62783133 0.12783133 0.87216867 1.0
Te Te50 1 0.87216867 0.12783133 0.62783133 1.0
Te Te51 1 0.87216867 0.37216867 0.87216867 1.0
Te Te52 1 0.62216867 0.87783133 0.62216867 1.0
Te Te53 1 0.87783133 0.62216867 0.62216867 1.0
Te Te54 1 0.87783133 0.37783133 0.37783133 1.0
Te Te55 1 0.62783133 0.37216867 0.62783133 1.0
Te Te56 1 0.62216867 0.62216867 0.87783133 1.0
Te Te57 1 0.62783133 0.62783133 0.37216867 1.0
Te Te58 1 0.87216867 0.62783133 0.12783133 1.0
Te Te59 1 0.87216867 0.87216867 0.37216867 1.0
Te Te60 1 0.62216867 0.37783133 0.12216867 1.0
Te Te61 1 0.87783133 0.12216867 0.12216867 1.0
Te Te62 1 0.87783133 0.87783133 0.87783133 1.0
Te Te63 1 0.62783133 0.87216867 0.12783133 1.0
|
[
[
9.28814871203497,
6.567712938949024,
16.0875454775
],
[
7.961270324601403,
2.814734116692439,
13.789324695000001
],
[
9.28814871203497,
6.5677129389490245,
11.4911039125
],
[
5.307513549734267,
6.567712938949024,
13.789324695000001
],
[
3.9806351623007017,
2.81473411669244,
6.8946623475
],
[
7.961270324601404,
2.81473411669244,
9.19288313
],
[
3.9806351623007017,
2.81473411669244,
11.4911039125
],
[
5.307513549734268,
6.567712938949025,
9.192883130000002
],
[
6.604332834178914,
4.669974161729116,
11.439049211776375
],
[
1.3569374904224853,
0.9594940716557642,
2.350275483223625
],
[
2.6537620823806845,
4.627467923588237,
4.596441565000003
],
[
5.247411266297078,
0.959494071655765,
4.596441565000001
],
[
6.604332834178914,
4.669974161729116,
6.946717048223626
],
[
5.307508242220719,
1.0020003097966412,
9.19288313
],
[
2.7138590583043234,
4.669974161729115,
9.19288313
],
[
1.3569374904224853,
0.9594940716557642,
6.842607646776372
]
] |
[
[
7.961270324601404,
0,
4.596441565000001
],
[
2.6537567748671322,
7.50595764451317,
4.596441565000002
],
[
0,
0,
9.192883129999998
]
] |
[
11,
11,
11,
11,
59,
59,
59,
59,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.537411
| 1.0562
| 0
| 227
| 227
|
[
"Na",
"Pr",
"Te"
] |
mp-7685
|
mp-7685
|
BaRhO3
|
# generated using pymatgen
data_BaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83032203
_cell_length_b 5.83032203
_cell_length_c 9.81147600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000035
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaRhO3
_chemical_formula_sum 'Ba4 Rh4 O12'
_cell_volume 288.83516227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.66666700 0.33333300 0.75000000 1
Ba Ba1 1 0.33333300 0.66666700 0.25000000 1
Ba Ba2 1 0.00000000 0.00000000 0.50000000 1
Ba Ba3 1 0.00000000 0.00000000 0.00000000 1
Rh Rh4 1 0.33333300 0.66666700 0.88632300 1
Rh Rh5 1 0.66666700 0.33333300 0.38632300 1
Rh Rh6 1 0.66666700 0.33333300 0.11367700 1
Rh Rh7 1 0.33333300 0.66666700 0.61367700 1
O O8 1 0.18256200 0.36512500 0.75000000 1
O O9 1 0.81743800 0.18256200 0.25000000 1
O O10 1 0.36512500 0.18256200 0.25000000 1
O O11 1 0.63487500 0.81743800 0.75000000 1
O O12 1 0.18256200 0.81743800 0.75000000 1
O O13 1 0.81743800 0.63487500 0.25000000 1
O O14 1 0.50000000 0.00000000 0.50000000 1
O O15 1 0.50000000 0.50000000 0.00000000 1
O O16 1 0.50000000 0.00000000 0.00000000 1
O O17 1 0.50000000 0.50000000 0.50000000 1
O O18 1 0.00000000 0.50000000 0.50000000 1
O O19 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83032203
_cell_length_b 5.83032203
_cell_length_c 9.81147600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaRhO3
_chemical_formula_sum 'Ba4 Rh4 O12'
_cell_volume 288.83516320
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.66666667 0.33333333 0.75000000 1.0
Ba Ba1 1 0.33333333 0.66666667 0.25000000 1.0
Ba Ba2 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.33333333 0.66666667 0.88632300 1.0
Rh Rh5 1 0.66666667 0.33333333 0.38632300 1.0
Rh Rh6 1 0.66666667 0.33333333 0.11367700 1.0
Rh Rh7 1 0.33333333 0.66666667 0.61367700 1.0
O O8 1 0.18256250 0.36512500 0.75000000 1.0
O O9 1 0.81743750 0.18256250 0.25000000 1.0
O O10 1 0.36512500 0.18256250 0.25000000 1.0
O O11 1 0.63487500 0.81743750 0.75000000 1.0
O O12 1 0.18256250 0.81743750 0.75000000 1.0
O O13 1 0.81743750 0.63487500 0.25000000 1.0
O O14 1 0.50000000 0.00000000 0.50000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.50000000 0.00000000 0.00000000 1.0
O O17 1 0.50000000 0.50000000 0.50000000 1.0
O O18 1 0.00000000 0.50000000 0.50000000 1.0
O O19 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
2.5039468275964076e-15,
3.366137999418606,
2.452869000000001
],
[
2.915160999578077,
1.6830689997093033,
7.358607000000002
],
[
0,
0,
4.905738
],
[
0,
0,
0
],
[
2.915160999578077,
1.6830689997093033,
1.1153391572520015
],
[
2.5039468275964076e-15,
3.366137999418606,
6.021077157252002
],
[
2.5039468275964076e-15,
3.366137999418606,
8.696136842748
],
[
2.915160999578077,
1.6830689997093033,
3.7903988427480013
],
[
4.2337262167802345,
0.9217983773817885,
2.4528690000000015
],
[
1.931488121032344e-15,
1.843586656349579,
7.358607000000001
],
[
1.31856521720216,
4.127408621746121,
7.358607000000002
],
[
1.5965957823759187,
0.9217983773817886,
2.452869000000001
],
[
2.915160999578077,
3.205620342778331,
2.452869000000002
],
[
-1.3185652172021562,
4.127408621746121,
7.358607000000001
],
[
1.4575804997890396,
2.5246034995639546,
4.905738000000001
],
[
1.7763568394002505e-15,
5.04920699912791,
9.811476000000003
],
[
1.4575804997890396,
2.5246034995639546,
9.811476000000003
],
[
1.7763568394002505e-15,
5.04920699912791,
4.905738000000001
],
[
4.372741499367115,
2.524603499563955,
4.905738000000002
],
[
4.372741499367115,
2.524603499563955,
9.811476000000003
]
] |
[
[
5.830321999156152,
0,
1.6515958036015956e-15
],
[
-2.9151609995780743,
5.04920699912791,
3.5700426060188993e-16
],
[
0,
0,
9.811476
]
] |
[
56,
56,
56,
56,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.997273
| 0
| 0.015494
| 194
| 194
|
[
"Ba",
"O",
"Rh"
] |
mp-1668
|
mp-1668
|
YbAu2
|
# generated using pymatgen
data_YbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26092122
_cell_length_b 5.26092122
_cell_length_c 5.26092122
_cell_angle_alpha 138.24349259
_cell_angle_beta 138.24349259
_cell_angle_gamma 60.53028239
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu2
_chemical_formula_sum 'Yb1 Au2'
_cell_volume 63.89169702
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.66470900 0.66470900 0.00000000 1
Au Au2 1 0.33529100 0.33529100 0.00000000 1
|
# generated using pymatgen
data_YbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74981000
_cell_length_b 3.74981000
_cell_length_c 9.08774000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu2
_chemical_formula_sum 'Yb2 Au4'
_cell_volume 127.78339395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Au Au2 1 0.50000000 0.50000000 0.83529100 1.0
Au Au3 1 0.00000000 0.00000000 0.66470900 1.0
Au Au4 1 0.00000000 0.00000000 0.33529100 1.0
Au Au5 1 0.50000000 0.50000000 0.16470900 1.0
|
[
[
0,
0,
0
],
[
1.9900508286543324,
2.3040933467152906,
-0.04355224264454862
],
[
1.0038169069327174,
1.162225518705955,
2.631733377743474
]
] |
[
[
3.503596743031531,
0,
-1.3363700424551053
],
[
-0.5097290074444817,
3.466318865421246,
-1.33637004244597
],
[
0,
0,
5.26092122
]
] |
[
70,
79,
79
] |
[
1,
1,
1
] | -0.811231
| 0
| 0
| 139
| 139
|
[
"Au",
"Yb"
] |
mp-1220382
|
mp-1220382
|
Nb5(SeS)2
|
# generated using pymatgen
data_Nb5(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10327425
_cell_length_b 7.10327425
_cell_length_c 9.72785428
_cell_angle_alpha 48.23659214
_cell_angle_beta 48.23659214
_cell_angle_gamma 27.50747244
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5(SeS)2
_chemical_formula_sum 'Nb5 Se2 S2'
_cell_volume 165.00638670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.37207400 0.37207400 0.92573100 1
Nb Nb2 1 0.62792600 0.62792600 0.07426900 1
Nb Nb3 1 0.69891300 0.69891300 0.67874500 1
Nb Nb4 1 0.30108700 0.30108700 0.32125500 1
Se Se5 1 0.94363200 0.94363200 0.34491400 1
Se Se6 1 0.05636800 0.05636800 0.65508600 1
S S7 1 0.26611500 0.26611500 0.79612000 1
S S8 1 0.73388500 0.73388500 0.20388000 1
|
# generated using pymatgen
data_Nb5(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.79919800
_cell_length_b 3.37759600
_cell_length_c 9.72785428
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.29210984
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5(SeS)2
_chemical_formula_sum 'Nb10 Se4 S4'
_cell_volume 330.01277363
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.37207400 0.00000000 0.07426900 1.0
Nb Nb2 1 0.62792600 0.00000000 0.92573100 1.0
Nb Nb3 1 0.19891300 0.50000000 0.32125500 1.0
Nb Nb4 1 0.80108700 0.50000000 0.67874500 1.0
Nb Nb5 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb6 1 0.87207400 0.50000000 0.07426900 1.0
Nb Nb7 1 0.12792600 0.50000000 0.92573100 1.0
Nb Nb8 1 0.69891300 0.00000000 0.32125500 1.0
Nb Nb9 1 0.30108700 0.00000000 0.67874500 1.0
Se Se10 1 0.44363200 0.50000000 0.65508600 1.0
Se Se11 1 0.55636800 0.50000000 0.34491400 1.0
Se Se12 1 0.94363200 0.00000000 0.65508600 1.0
Se Se13 1 0.05636800 0.00000000 0.34491400 1.0
S S14 1 0.26611500 0.00000000 0.20388000 1.0
S S15 1 0.73388500 0.00000000 0.79612000 1.0
S S16 1 0.76611500 0.50000000 0.20388000 1.0
S S17 1 0.23388500 0.50000000 0.79612000 1.0
|
[
[
0,
0,
0
],
[
1.7476962248874472,
2.2765118721168256,
7.234242655300303
],
[
3.128874348238833,
4.619480421971784,
1.4403790110211696
],
[
3.765512470390808,
6.367959268137953,
6.052565577234703
],
[
1.1110581027354727,
0.5280330259506586,
2.6220560890867692
],
[
4.321967328243352,
5.294894595231704,
3.718309396886741
],
[
0.5546032448829281,
1.6010976988569054,
4.956312269434729
],
[
1.9429509208425995,
4.631693224324616,
6.415174451755116
],
[
2.9336196522836815,
2.264299069763995,
2.2594472145663542
]
] |
[
[
3.2855307300175505,
0,
0.7832257447721753
],
[
1.5910398431087305,
6.895992294088611,
0.608594748764816
],
[
0,
0,
7.282801172784481
]
] |
[
41,
41,
41,
41,
41,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.981379
| 0
| 0.007592
| 12
| 12
|
[
"Nb",
"S",
"Se"
] |
mp-1080029
|
mp-1080029
|
Ba2Mn2Se2OF2
|
# generated using pymatgen
data_Ba2Mn2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32033200
_cell_length_b 4.32041100
_cell_length_c 10.46584843
_cell_angle_alpha 101.91141485
_cell_angle_beta 101.91116689
_cell_angle_gamma 90.00440291
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn2Se2OF2
_chemical_formula_sum 'Ba2 Mn2 Se2 O1 F2'
_cell_volume 186.84362273
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32861600 0.32861600 0.65724900 1
Ba Ba1 1 0.67138300 0.67138300 0.34275100 1
Mn Mn2 1 0.50000400 0.00000100 0.99999800 1
Mn Mn3 1 0.00000000 0.50000200 0.00000300 1
Se Se4 1 0.90642200 0.90642200 0.81303000 1
Se Se5 1 0.09357700 0.09357700 0.18697000 1
O O6 1 0.49999900 0.50000000 0.00000000 1
F F7 1 0.74999900 0.24999800 0.49999700 1
F F8 1 0.25000000 0.75000000 0.50000200 1
|
# generated using pymatgen
data_Ba2Mn2Se2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32037150
_cell_length_b 4.32037150
_cell_length_c 20.02009300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Mn2Se2OF2
_chemical_formula_sum 'Ba4 Mn4 Se4 O2 F4'
_cell_volume 373.68724611
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32862550 1.0
Ba Ba1 1 0.50000000 0.50000000 0.17137450 1.0
Ba Ba2 1 0.50000000 0.50000000 0.82862550 1.0
Ba Ba3 1 0.00000000 0.00000000 0.67137450 1.0
Mn Mn4 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.00000000 0.50000000 1.0
Se Se8 1 0.50000000 0.50000000 0.40651600 1.0
Se Se9 1 0.00000000 0.00000000 0.09348400 1.0
Se Se10 1 0.00000000 0.00000000 0.90651600 1.0
Se Se11 1 0.50000000 0.50000000 0.59348400 1.0
O O12 1 0.50000000 0.50000000 0.00000000 1.0
O O13 1 0.00000000 0.00000000 0.50000000 1.0
F F14 1 0.50000000 0.00000000 0.25000000 1.0
F F15 1 0.00000000 0.50000000 0.25000000 1.0
F F16 1 0.00000000 0.50000000 0.75000000 1.0
F F17 1 0.50000000 0.00000000 0.75000000 1.0
|
[
[
1.3275416905174582,
1.387780893758505,
6.292548185234065
],
[
2.712040302064829,
2.83532299034212,
2.3897179253313348
],
[
4.133461764351776,
2.111570946036795,
9.128158923434679
],
[
1.9258953958429714,
4.223108107208732,
-1.3376884027593308
],
[
3.662348278219088,
3.8279180967523536,
6.8922021757549405
],
[
0.3772337143631999,
0.39518578734827153,
1.7900639348104586
],
[
2.0197889765023556,
2.111549830496259,
9.57407127430082
],
[
0.9159927345390184,
3.1673268572984425,
4.341090940572481
],
[
3.1235892580432694,
1.055777026802183,
4.341164704118264
]
] |
[
[
4.227372817888153,
0,
-0.8917792706165536
],
[
-0.18779524047392293,
4.223108107208732,
-0.8918292732957468
],
[
0,
0,
10.465874654427697
]
] |
[
56,
56,
25,
25,
34,
34,
8,
9,
9
] |
[
1,
1,
1
] | -2.547174
| 0
| 0
| 139
| 139
|
[
"Ba",
"F",
"Mn",
"O",
"Se"
] |
mp-22616
|
mp-22616
|
CoSeO3
|
# generated using pymatgen
data_CoSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09180900
_cell_length_b 6.01505800
_cell_length_c 7.66077200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSeO3
_chemical_formula_sum 'Co4 Se4 O12'
_cell_volume 234.63049713
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.00000000 0.50000000 1
Co Co1 1 0.50000000 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
Se Se4 1 0.01725800 0.97752300 0.75000000 1
Se Se5 1 0.48274200 0.47752300 0.75000000 1
Se Se6 1 0.51725800 0.52247700 0.25000000 1
Se Se7 1 0.98274200 0.02247700 0.25000000 1
O O8 1 0.13577200 0.81472200 0.57593100 1
O O9 1 0.63577200 0.68527800 0.07593100 1
O O10 1 0.86422800 0.18527800 0.07593100 1
O O11 1 0.82345100 0.43085800 0.75000000 1
O O12 1 0.13577200 0.81472200 0.92406900 1
O O13 1 0.67654900 0.93085800 0.75000000 1
O O14 1 0.86422800 0.18527800 0.42406900 1
O O15 1 0.36422800 0.31472200 0.57593100 1
O O16 1 0.36422800 0.31472200 0.92406900 1
O O17 1 0.17654900 0.56914200 0.25000000 1
O O18 1 0.63577200 0.68527800 0.42406900 1
O O19 1 0.32345100 0.06914200 0.25000000 1
|
# generated using pymatgen
data_CoSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09180900
_cell_length_b 6.01505800
_cell_length_c 7.66077200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSeO3
_chemical_formula_sum 'Co4 Se4 O12'
_cell_volume 234.63049713
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.00000000 0.50000000 1.0
Co Co1 1 0.50000000 0.00000000 0.00000000 1.0
Co Co2 1 0.00000000 0.50000000 0.00000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
Se Se4 1 0.01725800 0.97752300 0.75000000 1.0
Se Se5 1 0.48274200 0.47752300 0.75000000 1.0
Se Se6 1 0.51725800 0.52247700 0.25000000 1.0
Se Se7 1 0.98274200 0.02247700 0.25000000 1.0
O O8 1 0.13577200 0.81472200 0.57593100 1.0
O O9 1 0.63577200 0.68527800 0.07593100 1.0
O O10 1 0.86422800 0.18527800 0.07593100 1.0
O O11 1 0.82345100 0.43085800 0.75000000 1.0
O O12 1 0.13577200 0.81472200 0.92406900 1.0
O O13 1 0.67654900 0.93085800 0.75000000 1.0
O O14 1 0.86422800 0.18527800 0.42406900 1.0
O O15 1 0.36422800 0.31472200 0.57593100 1.0
O O16 1 0.36422800 0.31472200 0.92406900 1.0
O O17 1 0.17654900 0.56914200 0.25000000 1.0
O O18 1 0.63577200 0.68527800 0.42406900 1.0
O O19 1 0.32345100 0.06914200 0.25000000 1.0
|
[
[
2.5459045,
0,
3.830386
],
[
2.5459045,
0,
1.5589168984299212e-16
],
[
-1.84158038159642e-16,
3.007529,
1.84158038159642e-16
],
[
-1.84158038159642e-16,
3.007529,
3.830386
],
[
0.08787443972199963,
5.879857541334,
5.745579
],
[
2.458030060278,
2.872328541334,
5.745579
],
[
2.6337789397219997,
3.1427294586659995,
1.9151930000000004
],
[
5.003934560277999,
0.135200458666,
1.9151930000000001
],
[
0.6913250915479996,
4.900600083875999,
4.412076078732
],
[
3.237229591547999,
4.121986916124,
0.5816900787320004
],
[
4.400483908451999,
1.114457916124,
0.5816900787320003
],
[
4.1928552128589995,
2.591635859764,
5.745579
],
[
0.6913250915479996,
4.900600083875999,
7.079081921268
],
[
3.444858287140999,
5.599164859764,
5.745579
],
[
4.400483908451999,
1.114457916124,
3.248695921268
],
[
1.8545794084519995,
1.8930710838759999,
4.4120760787319995
],
[
1.8545794084519995,
1.8930710838759999,
7.079081921268
],
[
0.8989537871409997,
3.423422140236,
1.9151930000000001
],
[
3.237229591547999,
4.121986916124,
3.248695921268
],
[
1.6469507128589997,
0.41589314023599994,
1.9151930000000001
]
] |
[
[
5.091809,
0,
3.1178337968598425e-16
],
[
-3.68316076319284e-16,
6.015058,
3.68316076319284e-16
],
[
0,
0,
7.660772
]
] |
[
27,
27,
27,
27,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.286349
| 1.8578
| 0.029257
| 62
| 62
|
[
"Co",
"O",
"Se"
] |
mp-20513
|
mp-20513
|
U3MnSb5
|
# generated using pymatgen
data_U3MnSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97245615
_cell_length_b 8.97245615
_cell_length_c 6.10408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000108
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3MnSb5
_chemical_formula_sum 'U6 Mn2 Sb10'
_cell_volume 425.57261590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39148200 0.00000000 0.75000000 1
U U1 1 0.39148200 0.39148200 0.25000000 1
U U2 1 0.00000000 0.60851800 0.25000000 1
U U3 1 0.00000000 0.39148200 0.75000000 1
U U4 1 0.60851800 0.60851800 0.75000000 1
U U5 1 0.60851800 0.00000000 0.25000000 1
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1
Mn Mn7 1 0.00000000 0.00000000 0.50000000 1
Sb Sb8 1 0.66666700 0.33333300 0.50000000 1
Sb Sb9 1 0.33333300 0.66666700 0.00000000 1
Sb Sb10 1 0.75288400 0.00000000 0.75000000 1
Sb Sb11 1 0.75288400 0.75288400 0.25000000 1
Sb Sb12 1 0.33333300 0.66666700 0.50000000 1
Sb Sb13 1 0.66666700 0.33333300 0.00000000 1
Sb Sb14 1 0.24711600 0.00000000 0.25000000 1
Sb Sb15 1 0.24711600 0.24711600 0.75000000 1
Sb Sb16 1 0.00000000 0.75288400 0.75000000 1
Sb Sb17 1 0.00000000 0.24711600 0.25000000 1
|
# generated using pymatgen
data_U3MnSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97245615
_cell_length_b 8.97245615
_cell_length_c 6.10408200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3MnSb5
_chemical_formula_sum 'U6 Mn2 Sb10'
_cell_volume 425.57262084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39148200 0.00000000 0.75000000 1.0
U U1 1 0.39148200 0.39148200 0.25000000 1.0
U U2 1 0.00000000 0.60851800 0.25000000 1.0
U U3 1 0.00000000 0.39148200 0.75000000 1.0
U U4 1 0.60851800 0.60851800 0.75000000 1.0
U U5 1 0.60851800 0.00000000 0.25000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.66666667 0.33333333 0.50000000 1.0
Sb Sb9 1 0.33333333 0.66666667 0.00000000 1.0
Sb Sb10 1 0.75288400 0.00000000 0.75000000 1.0
Sb Sb11 1 0.75288400 0.75288400 0.25000000 1.0
Sb Sb12 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb13 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb14 1 0.24711600 0.00000000 0.25000000 1.0
Sb Sb15 1 0.24711600 0.24711600 0.75000000 1.0
Sb Sb16 1 0.00000000 0.75288400 0.75000000 1.0
Sb Sb17 1 0.00000000 0.24711600 0.25000000 1.0
|
[
[
1.5260205000000018,
4.728412978598136,
2.729950624871337
],
[
4.578061500000002,
4.728412978598136,
-2.729950446614363
],
[
4.5780615000000004,
1.1262057766970564e-16,
5.459901071485699
],
[
1.5260205000000029,
7.770374875678511,
-0.9736728500175823
],
[
1.5260205000000018,
3.041961897080375,
-1.7562774819175175
],
[
4.578061500000001,
3.041961897080375,
1.7562775965967827
],
[
0,
0,
0
],
[
3.052041,
0,
1.8688361207582435e-16
],
[
3.052041000000001,
2.590124958559504,
4.486228123822706
],
[
1.983294268530076e-15,
5.180249917119008,
9.764541114616228e-8
],
[
1.5260205000000007,
1.920183957778171,
1.1086187731763173
],
[
4.578061500000001,
1.920183957778171,
-1.1086187007870834
],
[
3.052041000000002,
5.180249917119008,
9.764541159025149e-8
],
[
9.91647134265038e-16,
2.590124958559504,
4.4862281238227055
],
[
4.578061500000003,
5.85019091790034,
3.377609448291802
],
[
1.5260205000000022,
5.85019091790034,
-3.377609227744797
],
[
1.5260205,
1.4866916860629684e-16,
6.755218676036598
],
[
4.578061500000003,
7.770374875678511,
-2.2689904545684825
]
] |
[
[
6.104082,
0,
3.737672241516487e-16
],
[
2.9749414027951136e-15,
7.770374875678511,
-4.486227928531882
],
[
0,
0,
8.97245615
]
] |
[
92,
92,
92,
92,
92,
92,
25,
25,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.289632
| 0
| 0.051168
| 193
| 193
|
[
"Mn",
"Sb",
"U"
] |
mp-28111
|
mp-28111
|
K3NO3
|
# generated using pymatgen
data_K3NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38697239
_cell_length_b 7.38697239
_cell_length_c 7.38697239
_cell_angle_alpha 120.57880955
_cell_angle_beta 120.57880955
_cell_angle_gamma 89.00036237
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NO3
_chemical_formula_sum 'K6 N2 O6'
_cell_volume 282.48573554
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29713900 0.79713900 0.11662300 1
K K1 1 0.18051600 0.29713900 0.50000000 1
K K2 1 0.79713900 0.68051600 0.50000000 1
K K3 1 0.68051600 0.18051600 0.88337700 1
K K4 1 0.24617300 0.24617300 0.00000000 1
K K5 1 0.74617300 0.74617300 0.00000000 1
N N6 1 0.71303700 0.21303700 0.50000000 1
N N7 1 0.21303700 0.71303700 0.50000000 1
O O8 1 0.17397700 0.88305900 0.50000000 1
O O9 1 0.38305900 0.67397700 0.50000000 1
O O10 1 0.50009800 0.50009800 0.00000000 1
O O11 1 0.00009800 0.00009800 0.00000000 1
O O12 1 0.67397700 0.17397700 0.29091800 1
O O13 1 0.88305900 0.38305900 0.70908200 1
|
# generated using pymatgen
data_K3NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32225200
_cell_length_b 7.32225200
_cell_length_c 10.53749000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3NO3
_chemical_formula_sum 'K12 N4 O12'
_cell_volume 564.97147168
_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 0.19168850 0.30831150 0.48882750 1.0
K K1 1 0.30831150 0.80831150 0.48882750 1.0
K K2 1 0.69168850 0.19168850 0.48882750 1.0
K K3 1 0.80831150 0.69168850 0.48882750 1.0
K K4 1 0.00000000 0.00000000 0.24617300 1.0
K K5 1 0.50000000 0.50000000 0.24617300 1.0
K K6 1 0.69168850 0.80831150 0.98882750 1.0
K K7 1 0.80831150 0.30831150 0.98882750 1.0
K K8 1 0.19168850 0.69168850 0.98882750 1.0
K K9 1 0.30831150 0.19168850 0.98882750 1.0
K K10 1 0.50000000 0.50000000 0.74617300 1.0
K K11 1 0.00000000 0.00000000 0.74617300 1.0
N N12 1 0.50000000 0.00000000 0.21303700 1.0
N N13 1 0.00000000 0.50000000 0.21303700 1.0
N N14 1 0.00000000 0.50000000 0.71303700 1.0
N N15 1 0.50000000 0.00000000 0.71303700 1.0
O O16 1 0.10454100 0.60454100 0.27851800 1.0
O O17 1 0.89545900 0.39545900 0.27851800 1.0
O O18 1 0.50000000 0.50000000 0.00009800 1.0
O O19 1 0.00000000 0.00000000 0.00009800 1.0
O O20 1 0.60454100 0.89545900 0.27851800 1.0
O O21 1 0.39545900 0.10454100 0.27851800 1.0
O O22 1 0.60454100 0.10454100 0.77851800 1.0
O O23 1 0.39545900 0.89545900 0.77851800 1.0
O O24 1 0.00000000 0.00000000 0.50009800 1.0
O O25 1 0.50000000 0.50000000 0.50009800 1.0
O O26 1 0.10454100 0.39545900 0.77851800 1.0
O O27 1 0.89545900 0.60454100 0.77851800 1.0
|
[
[
1.5158814968469039,
1.0854537255255834,
5.488476934781782
],
[
-0.2612334036842957,
4.091984242281949,
4.097182890236975
],
[
4.454205207659228,
1.7867149424369395,
3.250721650490453
],
[
2.6770903071280285,
4.7932454591933045,
1.8594276059456467
],
[
1.0557880314629604,
1.4802532738029293,
1.8501983874725678
],
[
3.2001906090465315,
4.486783790559294,
-1.778850941361977
],
[
4.09350811649936,
1.2810044833964516,
-0.21337135405085134
],
[
-0.12175717123310499,
4.2875350001528165,
-0.21337135405767121
],
[
-0.28927790059393366,
4.052664836183809,
1.0375426576500633
],
[
0.607434058858723,
5.309887663192718,
-0.479995125892705
],
[
2.1448228804887775,
3.00711979673765,
-3.628312775914555
],
[
0.0004203029052063798,
0.0005892799812842476,
0.0007365529199884295
],
[
3.4930072699751813,
2.303357146436353,
0.2787737658840727
],
[
5.2556794637545385,
1.0461343194274442,
0.27877376588692593
]
] |
[
[
6.359667865316037,
0,
-3.6290493288277235
],
[
-2.070862710148895,
6.013061033512731,
-3.629049328841364
],
[
0,
0,
7.38697239
]
] |
[
19,
19,
19,
19,
19,
19,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.291696
| 0.2238
| 0
| 108
| 108
|
[
"K",
"N",
"O"
] |
mp-1104748
|
mp-1104748
|
Yb(Ga2Ge)2
|
# generated using pymatgen
data_Yb(Ga2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11032800
_cell_length_b 6.11032800
_cell_length_c 8.69970429
_cell_angle_alpha 110.55951917
_cell_angle_beta 110.55951917
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Ga2Ge)2
_chemical_formula_sum 'Yb2 Ga8 Ge4'
_cell_volume 281.92297471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.08255000 0.58255000 0.16510100 1
Yb Yb1 1 0.58255000 0.08255000 0.16510100 1
Ga Ga2 1 0.46411100 0.96411100 0.50541600 1
Ga Ga3 1 0.04130500 0.54130500 0.50541600 1
Ga Ga4 1 0.96411100 0.04130500 0.50541600 1
Ga Ga5 1 0.54130500 0.46411100 0.50541600 1
Ga Ga6 1 0.49245800 0.49245800 0.98491500 1
Ga Ga7 1 0.99245800 0.99245800 0.98491500 1
Ga Ga8 1 0.65747900 0.65747900 0.31495800 1
Ga Ga9 1 0.15747900 0.15747900 0.31495800 1
Ge Ge10 1 0.74579300 0.24579300 0.80971200 1
Ge Ge11 1 0.06391800 0.56391800 0.80971200 1
Ge Ge12 1 0.24579300 0.06391800 0.80971200 1
Ge Ge13 1 0.56391800 0.74579300 0.80971200 1
|
# generated using pymatgen
data_Yb(Ga2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11032800
_cell_length_b 6.11032800
_cell_length_c 15.10189400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(Ga2Ge)2
_chemical_formula_sum 'Yb4 Ga16 Ge8'
_cell_volume 563.84594946
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.50000000 0.08255000 1.0
Yb Yb1 1 0.50000000 0.00000000 0.08255000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.58255000 1.0
Yb Yb3 1 0.00000000 0.50000000 0.58255000 1.0
Ga Ga4 1 0.21140350 0.71140350 0.25270750 1.0
Ga Ga5 1 0.78859650 0.28859650 0.25270750 1.0
Ga Ga6 1 0.71140350 0.78859650 0.25270750 1.0
Ga Ga7 1 0.28859650 0.21140350 0.25270750 1.0
Ga Ga8 1 0.00000000 0.00000000 0.49245700 1.0
Ga Ga9 1 0.50000000 0.50000000 0.49245700 1.0
Ga Ga10 1 0.50000000 0.50000000 0.15747850 1.0
Ga Ga11 1 0.00000000 0.00000000 0.15747850 1.0
Ga Ga12 1 0.71140350 0.21140350 0.75270750 1.0
Ga Ga13 1 0.28859650 0.78859650 0.75270750 1.0
Ga Ga14 1 0.21140350 0.28859650 0.75270750 1.0
Ga Ga15 1 0.78859650 0.71140350 0.75270750 1.0
Ga Ga16 1 0.50000000 0.50000000 0.99245700 1.0
Ga Ga17 1 0.00000000 0.00000000 0.99245700 1.0
Ga Ga18 1 0.00000000 0.00000000 0.65747850 1.0
Ga Ga19 1 0.50000000 0.50000000 0.65747850 1.0
Ge Ge20 1 0.34093750 0.84093750 0.40485550 1.0
Ge Ge21 1 0.65906250 0.15906250 0.40485550 1.0
Ge Ge22 1 0.84093750 0.65906250 0.40485550 1.0
Ge Ge23 1 0.15906250 0.34093750 0.40485550 1.0
Ge Ge24 1 0.84093750 0.34093750 0.90485550 1.0
Ge Ge25 1 0.15906250 0.65906250 0.90485550 1.0
Ge Ge26 1 0.34093750 0.15906250 0.90485550 1.0
Ge Ge27 1 0.65906250 0.84093750 0.90485550 1.0
|
[
[
3.266421675160438,
0.4675842250404676,
0.009138670241973785
],
[
0.0034308963771131538,
3.2997115723479644,
0.00913867037533753
],
[
2.7233542083858855,
2.628842910572459,
2.239521663760193
],
[
5.48257836681441,
0.23396204016107222,
2.2395216636474182
],
[
1.8792992559900707,
5.460970257879955,
1.3322534357614468
],
[
-0.1993482383564234,
3.066089387468568,
3.146789891912892
],
[
2.4210729479597246,
2.7894075384007095,
6.455012755845203
],
[
4.879230465055619,
5.621534885708205,
4.309186471270901
],
[
3.2323738923653833,
3.7241285123607697,
-0.08162997569943081
],
[
0.7742163752694888,
0.8920011650532743,
2.064196308874871
],
[
2.6260252131302604,
4.224361501460999,
4.233840525374344
],
[
1.3547805918167994,
0.36204783157040105,
6.379666809900134
],
[
4.068975690287008,
1.3922341541535028,
4.916481512063606
],
[
-0.08816988533994813,
3.1941751788778974,
5.697025823210873
]
] |
[
[
5.721148295879219,
0,
-2.1458262847076663
],
[
-0.8048332616874299,
5.664254694614992,
-2.1458262844409375
],
[
0,
0,
8.699704290133363
]
] |
[
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.221911
| 0
| 0.07041
| 108
| 108
|
[
"Ga",
"Ge",
"Yb"
] |
mp-1216183
|
mp-1216183
|
Y3VCo8
|
# generated using pymatgen
data_Y3VCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04930130
_cell_length_b 5.04930130
_cell_length_c 8.39838268
_cell_angle_alpha 72.50566711
_cell_angle_beta 72.50566711
_cell_angle_gamma 60.00000912
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3VCo8
_chemical_formula_sum 'Y3 V1 Co8'
_cell_volume 173.90392113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99982500 0.99982500 0.00052500 1
Y Y1 1 0.14000400 0.14000400 0.57998700 1
Y Y2 1 0.85980100 0.85980100 0.42059600 1
V V3 1 0.66812100 0.66812100 0.99563700 1
Co Co4 1 0.91895700 0.41909100 0.24286000 1
Co Co5 1 0.41909100 0.41909100 0.24286000 1
Co Co6 1 0.41909100 0.91895700 0.24286000 1
Co Co7 1 0.08620700 0.57777100 0.75825100 1
Co Co8 1 0.57777100 0.57777100 0.75825100 1
Co Co9 1 0.57777100 0.08620700 0.75825100 1
Co Co10 1 0.50074700 0.50074700 0.49775900 1
Co Co11 1 0.33261300 0.33261300 0.00216100 1
|
# generated using pymatgen
data_Y3VCo8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04930165
_cell_length_b 5.04930165
_cell_length_c 23.62856700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3VCo8
_chemical_formula_sum 'Y9 V3 Co24'
_cell_volume 521.71178645
_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
Y Y0 1 0.66666667 0.33333333 0.33315833 1.0
Y Y1 1 0.00000000 0.00000000 0.14000433 1.0
Y Y2 1 0.66666667 0.33333333 0.19313467 1.0
Y Y3 1 0.33333333 0.66666667 0.66649167 1.0
Y Y4 1 0.66666667 0.33333333 0.47333767 1.0
Y Y5 1 0.33333333 0.66666667 0.52646800 1.0
Y Y6 1 0.00000000 0.00000000 0.99982500 1.0
Y Y7 1 0.33333333 0.66666667 0.80667100 1.0
Y Y8 1 0.00000000 0.00000000 0.85980133 1.0
V V9 1 0.66666667 0.33333333 0.00145433 1.0
V V10 1 0.33333333 0.66666667 0.33478767 1.0
V V11 1 0.00000000 0.00000000 0.66812100 1.0
Co Co12 1 0.16671150 0.83328850 0.25238000 1.0
Co Co13 1 0.16671150 0.33342300 0.25238000 1.0
Co Co14 1 0.66657700 0.83328850 0.25238000 1.0
Co Co15 1 0.49718800 0.50281200 0.08058300 1.0
Co Co16 1 0.49718800 0.99437600 0.08058300 1.0
Co Co17 1 0.00562400 0.50281200 0.08058300 1.0
Co Co18 1 0.33333333 0.66666667 0.16741367 1.0
Co Co19 1 0.00000000 0.00000000 0.33261300 1.0
Co Co20 1 0.83337817 0.16662183 0.58571333 1.0
Co Co21 1 0.83337817 0.66675633 0.58571333 1.0
Co Co22 1 0.33324367 0.16662183 0.58571333 1.0
Co Co23 1 0.16385467 0.83614533 0.41391633 1.0
Co Co24 1 0.16385467 0.32770933 0.41391633 1.0
Co Co25 1 0.67229067 0.83614533 0.41391633 1.0
Co Co26 1 0.00000000 0.00000000 0.50074700 1.0
Co Co27 1 0.66666667 0.33333333 0.66594633 1.0
Co Co28 1 0.50004483 0.49995517 0.91904667 1.0
Co Co29 1 0.50004483 0.00008967 0.91904667 1.0
Co Co30 1 0.99991033 0.49995517 0.91904667 1.0
Co Co31 1 0.83052133 0.16947867 0.74724967 1.0
Co Co32 1 0.83052133 0.66104267 0.74724967 1.0
Co Co33 1 0.33895733 0.16947867 0.74724967 1.0
Co Co34 1 0.66666667 0.33333333 0.83408033 1.0
Co Co35 1 0.33333333 0.66666667 0.99927967 1.0
|
[
[
0.001222273651143893,
0.000752466955820428,
8.394504786346387
],
[
6.006574005078392,
3.697820412212573,
6.138167692482122
],
[
0.9792088206665905,
0.6028292270798823,
5.291666436423283
],
[
2.3179826118161158,
1.4270170333172447,
1.044145720757478
],
[
2.9732703068105235,
0.3484695971457335,
7.363513752032361
],
[
4.05731293949749,
2.4977990105046928,
8.122249289808154
],
[
1.6500810527419054,
2.4977990105046928,
7.363513752032361
],
[
4.015063400519027,
3.92913735405393,
4.058218837891768
],
[
2.9490250368492923,
1.8155049730790631,
3.312084722166313
],
[
5.316276530611865,
1.8155049730790636,
4.058218837891768
],
[
3.486993069453116,
2.146693629108,
5.733622272872744
],
[
4.661311686946512,
2.869638081392602,
10.406257686835175
]
] |
[
[
4.815754395689213,
0,
1.5178778668198933
],
[
2.168666467987353,
4.2998111761131135,
1.5178778668198933
],
[
0,
0,
8.39838268
]
] |
[
39,
39,
39,
23,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.135122
| 0
| 0.043634
| 160
| 160
|
[
"Co",
"V",
"Y"
] |
mp-755769
|
mp-755769
|
ZrO2
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99358588
_cell_length_b 6.99358588
_cell_length_c 7.11783881
_cell_angle_alpha 74.16781204
_cell_angle_beta 74.16781204
_cell_angle_gamma 33.60199069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 184.67569457
_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 0.90014900 0.90014900 0.71006400 1
Zr Zr1 1 0.80539000 0.80539000 0.28705500 1
Zr Zr2 1 0.19461000 0.19461000 0.71294500 1
Zr Zr3 1 0.09985100 0.09985100 0.28993600 1
O O4 1 0.94013200 0.94013200 0.37787700 1
O O5 1 0.35810500 0.35810500 0.70645300 1
O O6 1 0.86792200 0.86792200 0.00420900 1
O O7 1 0.74092600 0.74092600 0.64647000 1
O O8 1 0.25907400 0.25907400 0.35353000 1
O O9 1 0.13207800 0.13207800 0.99579100 1
O O10 1 0.64189500 0.64189500 0.29354700 1
O O11 1 0.05986800 0.05986800 0.62212300 1
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39012201
_cell_length_b 4.04297000
_cell_length_c 7.11783881
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.55798309
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr8 O16'
_cell_volume 369.35138962
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.09985100 0.00000000 0.71006400 1.0
Zr Zr1 1 0.19461000 0.00000000 0.28705500 1.0
Zr Zr2 1 0.30539000 0.50000000 0.71294500 1.0
Zr Zr3 1 0.40014900 0.50000000 0.28993600 1.0
Zr Zr4 1 0.59985100 0.50000000 0.71006400 1.0
Zr Zr5 1 0.69461000 0.50000000 0.28705500 1.0
Zr Zr6 1 0.80539000 0.00000000 0.71294500 1.0
Zr Zr7 1 0.90014900 0.00000000 0.28993600 1.0
O O8 1 0.05986800 0.00000000 0.37787700 1.0
O O9 1 0.14189500 0.50000000 0.70645300 1.0
O O10 1 0.13207800 0.00000000 0.00420900 1.0
O O11 1 0.25907400 0.00000000 0.64647000 1.0
O O12 1 0.24092600 0.50000000 0.35353000 1.0
O O13 1 0.36792200 0.50000000 0.99579100 1.0
O O14 1 0.35810500 0.00000000 0.29354700 1.0
O O15 1 0.44013200 0.50000000 0.62212300 1.0
O O16 1 0.55986800 0.50000000 0.37787700 1.0
O O17 1 0.64189500 0.00000000 0.70645300 1.0
O O18 1 0.63207800 0.50000000 0.00420900 1.0
O O19 1 0.75907400 0.50000000 0.64647000 1.0
O O20 1 0.74092600 0.00000000 0.35353000 1.0
O O21 1 0.86792200 0.00000000 0.99579100 1.0
O O22 1 0.85810500 0.50000000 0.29354700 1.0
O O23 1 0.94013200 0.00000000 0.62212300 1.0
|
[
[
-1.8543738853925718e-16,
1.281573410150723,
4.673090590109993
],
[
1.0138007849784719e-16,
2.4977917231618347,
1.3005812318848702
],
[
2.0214850012043106,
3.9196372968315747,
3.909262131530473
],
[
2.021485001204311,
5.135855609842686,
0.5367527733053518
],
[
-2.937336889697631e-16,
0.7683972811379315,
2.4612118332141106
],
[
2.0214850012043097,
1.8212021815839299,
4.48694855305467
],
[
-1.2677071324939405e-16,
1.6952023802053797,
-0.4740494616367268
],
[
2.622823850988376e-16,
3.325178011851545,
3.6128452308437535
],
[
2.02148500120431,
3.0922510081418646,
1.5969981325715898
],
[
2.0214850012043106,
4.722226639788031,
5.683892825052069
],
[
9.364363368131587e-16,
4.596226838409481,
0.7228948103606725
],
[
2.0214850012043106,
5.64903173885548,
2.748631530201232
]
] |
[
[
4.0429700024086195,
0,
2.4756051362492416e-16
],
[
-2.0214850012043084,
6.417429019993411,
-1.907995446584659
],
[
0,
0,
7.11783881
]
] |
[
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.76188
| 4.2052
| 0.051737
| 12
| 12
|
[
"Zr",
"O"
] |
mp-1228006
|
mp-1228006
|
AlV2
|
# generated using pymatgen
data_AlV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67368110
_cell_length_b 6.52520259
_cell_length_c 2.63841703
_cell_angle_alpha 81.64793070
_cell_angle_beta 75.32576956
_cell_angle_gamma 23.02629974
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlV2
_chemical_formula_sum 'Al1 V2'
_cell_volume 42.28700689
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.32910500 0.32910500 0.67089500 1
V V2 1 0.67089500 0.67089500 0.32910500 1
|
# generated using pymatgen
data_AlV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16275000
_cell_length_b 4.22397800
_cell_length_c 12.66136200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlV2
_chemical_formula_sum 'Al4 V8'
_cell_volume 169.14802752
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
V V4 1 0.50000000 0.00000000 0.17089500 1.0
V V5 1 0.00000000 0.00000000 0.32910500 1.0
V V6 1 0.50000000 0.50000000 0.67089500 1.0
V V7 1 0.00000000 0.50000000 0.82910500 1.0
V V8 1 0.00000000 0.00000000 0.67089500 1.0
V V9 1 0.50000000 0.00000000 0.82910500 1.0
V V10 1 0.00000000 0.50000000 0.17089500 1.0
V V11 1 0.50000000 0.50000000 0.32910500 1.0
|
[
[
0,
0,
0
],
[
0.593518521278688,
0.817023651416443,
4.042698345162359
],
[
1.2099135787461923,
1.665538605056242,
1.7160155813365072
]
] |
[
[
2.6104344858796495,
0,
-0.3832443339201481
],
[
-0.8070023858547699,
2.482562256472685,
-0.3832443295809856
],
[
0,
0,
6.52520259
]
] |
[
13,
23,
23
] |
[
1,
1,
1
] | -0.145357
| 0
| 0.019728
| 69
| 69
|
[
"Al",
"V"
] |
mp-1206106
|
mp-1206106
|
Rb3NdF6
|
# generated using pymatgen
data_Rb3NdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01062574
_cell_length_b 7.01062574
_cell_length_c 7.01062574
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3NdF6
_chemical_formula_sum 'Rb3 Nd1 F6'
_cell_volume 243.64379253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76966900 0.76966900 0.23033100 1
F F5 1 0.23033100 0.23033100 0.76966900 1
F F6 1 0.76966900 0.23033100 0.76966900 1
F F7 1 0.23033100 0.76966900 0.23033100 1
F F8 1 0.23033100 0.76966900 0.76966900 1
F F9 1 0.76966900 0.23033100 0.23033100 1
|
# generated using pymatgen
data_Rb3NdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.91452200
_cell_length_b 9.91452200
_cell_length_c 9.91452200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3NdF6
_chemical_formula_sum 'Rb12 Nd4 F24'
_cell_volume 974.57517077
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd12 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd13 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd14 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.76966900 0.00000000 0.00000000 1.0
F F17 1 0.73033100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.26966900 1.0
F F19 1 0.00000000 0.50000000 0.73033100 1.0
F F20 1 0.00000000 0.76966900 0.00000000 1.0
F F21 1 0.00000000 0.23033100 0.00000000 1.0
F F22 1 0.76966900 0.50000000 0.50000000 1.0
F F23 1 0.73033100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.76966900 1.0
F F25 1 0.00000000 0.00000000 0.23033100 1.0
F F26 1 0.00000000 0.26966900 0.50000000 1.0
F F27 1 0.00000000 0.73033100 0.50000000 1.0
F F28 1 0.26966900 0.00000000 0.50000000 1.0
F F29 1 0.23033100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.76966900 1.0
F F31 1 0.50000000 0.50000000 0.23033100 1.0
F F32 1 0.50000000 0.76966900 0.50000000 1.0
F F33 1 0.50000000 0.23033100 0.50000000 1.0
F F34 1 0.26966900 0.50000000 0.00000000 1.0
F F35 1 0.23033100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.26966900 1.0
F F37 1 0.50000000 0.00000000 0.73033100 1.0
F F38 1 0.50000000 0.26966900 0.00000000 1.0
F F39 1 0.50000000 0.73033100 0.00000000 1.0
|
[
[
2.023793329088359,
1.431037986718475,
3.5053128699999996
],
[
6.07137998726508,
4.293113960155431,
10.51593861
],
[
4.047586658176719,
2.8620759734369527,
7.010625739999999
],
[
0,
0,
0
],
[
6.2306039512244356,
4.405702304798492,
7.010625739999999
],
[
1.8645693651290054,
1.3184496420754126,
7.01062574
],
[
5.139095304700578,
1.318449642075412,
5.1200773073199395
],
[
2.9560780116528615,
4.405702304798492,
8.90117417268006
],
[
5.139095304700578,
1.3184496420754126,
8.901174172680058
],
[
2.9560780116528615,
4.405702304798492,
5.12007730731994
]
] |
[
[
6.07137998726508,
0,
3.505312869999999
],
[
2.0237933290883596,
5.724151946873908,
3.5053128700000005
],
[
0,
0,
7.01062574
]
] |
[
37,
37,
37,
60,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.46318
| 5.5767
| 0.060656
| 225
| 225
|
[
"F",
"Nd",
"Rb"
] |
mp-1220647
|
mp-1220647
|
Nb3AlV3Sn
|
# generated using pymatgen
data_Nb3AlV3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09325395
_cell_length_b 5.09325395
_cell_length_c 5.09325431
_cell_angle_alpha 90.13251157
_cell_angle_beta 90.13251157
_cell_angle_gamma 90.13252182
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3AlV3Sn
_chemical_formula_sum 'Nb3 Al1 V3 Sn1'
_cell_volume 132.12424932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73599900 0.00064700 0.50185200 1
Nb Nb1 1 0.00064700 0.50185200 0.73599900 1
Nb Nb2 1 0.50185200 0.73599900 0.00064700 1
Al Al3 1 0.49632400 0.49632400 0.49632400 1
V V4 1 0.25829800 0.99676800 0.50288000 1
V V5 1 0.99676800 0.50288000 0.25829800 1
V V6 1 0.50288000 0.25829800 0.99676800 1
Sn Sn7 1 0.00723300 0.00723300 0.00723300 1
|
# generated using pymatgen
data_Nb3AlV3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21127380
_cell_length_b 7.21127380
_cell_length_c 8.80134799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3AlV3Sn
_chemical_formula_sum 'Nb9 Al3 V9 Sn3'
_cell_volume 396.37275492
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.32316633 0.91098067 0.41283267 1.0
Nb Nb1 1 0.58781433 0.67683367 0.41283267 1.0
Nb Nb2 1 0.08901933 0.41218567 0.41283267 1.0
Nb Nb3 1 0.98983300 0.24431400 0.74616600 1.0
Nb Nb4 1 0.25448100 0.01016700 0.74616600 1.0
Nb Nb5 1 0.75568600 0.74551900 0.74616600 1.0
Nb Nb6 1 0.65649967 0.57764733 0.07949933 1.0
Nb Nb7 1 0.92114767 0.34350033 0.07949933 1.0
Nb Nb8 1 0.42235267 0.07885233 0.07949933 1.0
Al Al9 1 0.00000000 0.00000000 0.49632400 1.0
Al Al10 1 0.66666667 0.33333333 0.82965733 1.0
Al Al11 1 0.33333333 0.66666667 0.16299067 1.0
V V12 1 0.67231600 0.08310200 0.58598200 1.0
V V13 1 0.41078600 0.32768400 0.58598200 1.0
V V14 1 0.91689800 0.58921400 0.58598200 1.0
V V15 1 0.33898267 0.41643533 0.91931533 1.0
V V16 1 0.07745267 0.66101733 0.91931533 1.0
V V17 1 0.58356467 0.92254733 0.91931533 1.0
V V18 1 0.00564933 0.74976867 0.25264867 1.0
V V19 1 0.74411933 0.99435067 0.25264867 1.0
V V20 1 0.25023133 0.25588067 0.25264867 1.0
Sn Sn21 1 0.00000000 0.00000000 0.00723300 1.0
Sn Sn22 1 0.66666667 0.33333333 0.34056633 1.0
Sn Sn23 1 0.33333333 0.66666667 0.67389967 1.0
|
[
[
5.098635432025941,
3.7486097149458186,
2.5591620350973305
],
[
2.537195122681582,
0.00329531763707552,
3.754490381870485
],
[
1.350546240556474,
2.556045976509463,
0.0004935744959194332
],
[
2.5712033434949926,
2.527890619635038,
2.5279909548917043
],
[
0.019511249159092355,
1.3155702550561552,
2.558291182625918
],
[
2.543721135321843,
5.076765333033216,
1.309691808256519
],
[
3.7836043769634524,
2.561281813496966,
5.079606110987586
],
[
5.056486325970362,
0.0368393082982492,
0.04844858623936356
]
] |
[
[
5.093240328420304,
0,
0.011779479769478844
],
[
0.0118076656328676,
5.093226641538669,
-0.01177947976947935
],
[
0,
0,
5.09325431
]
] |
[
41,
41,
41,
13,
23,
23,
23,
50
] |
[
1,
1,
1
] | -0.097178
| 0
| 0.061761
| 146
| 146
|
[
"Al",
"Nb",
"Sn",
"V"
] |
mp-7436
|
mp-7436
|
KCuTe
|
# generated using pymatgen
data_KCuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47260650
_cell_length_b 4.47260650
_cell_length_c 10.15758600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000747
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuTe
_chemical_formula_sum 'K2 Cu2 Te2'
_cell_volume 175.97156206
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.33333300 0.66666700 0.75000000 1
Cu Cu3 1 0.66666700 0.33333300 0.25000000 1
Te Te4 1 0.33333300 0.66666700 0.25000000 1
Te Te5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_KCuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47260650
_cell_length_b 4.47260650
_cell_length_c 10.15758600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuTe
_chemical_formula_sum 'K2 Cu2 Te2'
_cell_volume 175.97157492
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.75000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.25000000 1.0
Te Te4 1 0.33333333 0.66666667 0.25000000 1.0
Te Te5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.078793
],
[
2.236302997501209,
1.2911303319705465,
2.5393965
],
[
5.746290112258313e-16,
2.5822606639410934,
7.618189500000001
],
[
2.236302997501209,
1.2911303319705465,
7.6181895000000015
],
[
5.746290112258313e-16,
2.5822606639410934,
2.5393964999999996
]
] |
[
[
4.472605995002418,
0,
1.2669861619269872e-15
],
[
-2.236302997501209,
3.87339099591164,
2.738681617035324e-16
],
[
0,
0,
10.157586
]
] |
[
19,
19,
29,
29,
52,
52
] |
[
1,
1,
1
] | -0.730387
| 0.603
| 0
| 194
| 194
|
[
"K",
"Cu",
"Te"
] |
mp-777900
|
mp-777900
|
Li3FeF6
|
# generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12702980
_cell_length_b 5.12702980
_cell_length_c 9.64977100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeF6
_chemical_formula_sum 'Li6 Fe2 F12'
_cell_volume 219.67434192
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.94552500 1
Li Li1 1 0.00000000 0.00000000 0.25000000 1
Li Li2 1 0.00000000 0.00000000 0.75000000 1
Li Li3 1 0.33333300 0.66666700 0.55447500 1
Li Li4 1 0.66666700 0.33333300 0.05447500 1
Li Li5 1 0.66666700 0.33333300 0.44552500 1
Fe Fe6 1 0.33333300 0.66666700 0.25000000 1
Fe Fe7 1 0.66666700 0.33333300 0.75000000 1
F F8 1 0.02762800 0.67253400 0.36839300 1
F F9 1 0.32746600 0.97237200 0.13160700 1
F F10 1 0.02762800 0.35509400 0.13160700 1
F F11 1 0.32746600 0.35509400 0.36839300 1
F F12 1 0.64490600 0.97237200 0.36839300 1
F F13 1 0.35509400 0.32746600 0.86839300 1
F F14 1 0.64490600 0.67253400 0.13160700 1
F F15 1 0.35509400 0.02762800 0.63160700 1
F F16 1 0.67253400 0.64490600 0.63160700 1
F F17 1 0.97237200 0.64490600 0.86839300 1
F F18 1 0.67253400 0.02762800 0.86839300 1
F F19 1 0.97237200 0.32746600 0.63160700 1
|
# generated using pymatgen
data_Li3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12702980
_cell_length_b 5.12702980
_cell_length_c 9.64977100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeF6
_chemical_formula_sum 'Li6 Fe2 F12'
_cell_volume 219.67433597
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.94552500 1.0
Li Li1 1 0.00000000 0.00000000 0.25000000 1.0
Li Li2 1 0.00000000 0.00000000 0.75000000 1.0
Li Li3 1 0.33333333 0.66666667 0.55447500 1.0
Li Li4 1 0.66666667 0.33333333 0.05447500 1.0
Li Li5 1 0.66666667 0.33333333 0.44552500 1.0
Fe Fe6 1 0.33333333 0.66666667 0.25000000 1.0
Fe Fe7 1 0.66666667 0.33333333 0.75000000 1.0
F F8 1 0.02762800 0.67253400 0.36839300 1.0
F F9 1 0.32746600 0.97237200 0.13160700 1.0
F F10 1 0.02762800 0.35509400 0.13160700 1.0
F F11 1 0.32746600 0.35509400 0.36839300 1.0
F F12 1 0.64490600 0.97237200 0.36839300 1.0
F F13 1 0.35509400 0.32746600 0.86839300 1.0
F F14 1 0.64490600 0.67253400 0.13160700 1.0
F F15 1 0.35509400 0.02762800 0.63160700 1.0
F F16 1 0.67253400 0.64490600 0.63160700 1.0
F F17 1 0.97237200 0.64490600 0.86839300 1.0
F F18 1 0.67253400 0.02762800 0.86839300 1.0
F F19 1 0.97237200 0.32746600 0.63160700 1.0
|
[
[
2.5635149980312097,
1.4800459987205004,
0.5256712752250026
],
[
0,
0,
7.237328249999999
],
[
0,
0,
2.41244275
],
[
2.5635149980312097,
1.4800459987205004,
4.2992142247750005
],
[
-2.114124801002682e-15,
2.9600919974410016,
9.124099724775
],
[
-2.114124801002682e-15,
2.9600919974410016,
5.350556775225
],
[
2.5635149980312097,
1.4800459987205004,
7.237328250000001
],
[
-2.114124801002682e-15,
2.9600919974410016,
2.4124427500000007
],
[
3.332154208010891,
2.863471634552529,
6.0948629119970015
],
[
1.794875788051527,
2.8634716345525293,
8.379793588003
],
[
4.145916408985919,
1.453994229051022,
8.379793588003
],
[
3.3772771990062367,
0.12267213255795012,
6.094862911997001
],
[
0.9811135870765,
1.4539942290510222,
6.094862911997001
],
[
0.8137622009750249,
4.317465863603552,
1.2699774119970024
],
[
1.7497527970561824,
0.12267213255795009,
8.379793588003
],
[
1.5824014109547075,
2.9861437671104794,
3.5549080880030006
],
[
-0.8137622009750294,
4.317465863603552,
3.554908088003
],
[
-1.582401410954711,
2.9861437671104802,
1.2699774119969993
],
[
0.7686392099796805,
1.5766663616089733,
1.2699774119970018
],
[
-0.768639209979683,
1.5766663616089729,
3.5549080880029997
]
] |
[
[
5.1270299960624195,
0,
1.4523693936049802e-15
],
[
-2.563514998031212,
4.440137996161502,
3.1394003168515473e-16
],
[
0,
0,
9.649771
]
] |
[
3,
3,
3,
3,
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.956959
| 4.0707
| 0.02833
| 163
| 163
|
[
"F",
"Fe",
"Li"
] |
mp-1216242
|
mp-1216242
|
W2N3
|
# generated using pymatgen
data_W2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01437591
_cell_length_b 5.01437591
_cell_length_c 5.38021089
_cell_angle_alpha 80.88419557
_cell_angle_beta 80.88419557
_cell_angle_gamma 119.71887366
_symmetry_Int_Tables_number 1
_chemical_formula_structural W2N3
_chemical_formula_sum 'W4 N6'
_cell_volume 111.48487983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33104900 0.99392000 0.00837400 1
W W1 1 0.67705200 0.67705200 0.98427900 1
W W2 1 0.99392000 0.33104900 0.00837400 1
W W3 1 0.49116500 0.49116500 0.52302300 1
N N4 1 0.09250700 0.09250700 0.74983700 1
N N5 1 0.41231300 0.74621800 0.74761100 1
N N6 1 0.74621800 0.41231300 0.74761100 1
N N7 1 0.26428000 0.58037000 0.25048100 1
N N8 1 0.90378900 0.90378900 0.25192900 1
N N9 1 0.58037000 0.26428000 0.25048100 1
|
# generated using pymatgen
data_W2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03566800
_cell_length_b 8.67282600
_cell_length_c 5.38021089
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.39227432
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W2N3
_chemical_formula_sum 'W8 N12'
_cell_volume 222.96975954
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.33751550 0.33143550 0.00837400 1.0
W W1 1 0.32294800 0.00000000 0.98427900 1.0
W W2 1 0.33751550 0.66856450 0.00837400 1.0
W W3 1 0.50883500 0.00000000 0.52302300 1.0
W W4 1 0.83751550 0.83143550 0.00837400 1.0
W W5 1 0.82294800 0.50000000 0.98427900 1.0
W W6 1 0.83751550 0.16856450 0.00837400 1.0
W W7 1 0.00883500 0.50000000 0.52302300 1.0
N N8 1 0.90749300 0.00000000 0.74983700 1.0
N N9 1 0.42073450 0.16695250 0.74761100 1.0
N N10 1 0.42073450 0.83304750 0.74761100 1.0
N N11 1 0.57767500 0.15804500 0.25048100 1.0
N N12 1 0.09621100 0.00000000 0.25192900 1.0
N N13 1 0.57767500 0.84195500 0.25048100 1.0
N N14 1 0.40749300 0.50000000 0.74983700 1.0
N N15 1 0.92073450 0.66695250 0.74761100 1.0
N N16 1 0.92073450 0.33304750 0.74761100 1.0
N N17 1 0.07767500 0.65804500 0.25048100 1.0
N N18 1 0.59621100 0.50000000 0.25192900 1.0
N N19 1 0.07767500 0.34195500 0.25048100 1.0
|
[
[
3.295924213843093,
0.025446225474164103,
-0.4912108061219217
],
[
0.7446938898538435,
1.3516130961234427,
4.782509612539458
],
[
-1.739353307189607,
2.799716772560516,
-0.49121080612192175
],
[
1.1733353835409432,
2.129593772885951,
2.0055067414490853
],
[
2.092610860525949,
3.7980709694450865,
2.59240236314136
],
[
2.238380976866876,
1.0621371699481013,
3.3538168568963194
],
[
-0.29801651323364814,
2.4596078799729306,
3.3538168568963194
],
[
2.532611170325735,
1.756249933507191,
0.4297962204433868
],
[
0.22185535701329068,
0.4026655919563913,
1.2025653926436186
],
[
0.13153936054189144,
3.0791606917520453,
0.4297962204433869
]
] |
[
[
4.951045059160759,
0,
-0.7944297256196852
],
[
-2.6451199880847844,
4.185234452987611,
-0.7944297256196852
],
[
0,
0,
5.38021089
]
] |
[
74,
74,
74,
74,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.64712
| 0
| 0
| 8
| 8
|
[
"N",
"W"
] |
mp-568100
|
mp-568100
|
ReNCl4
|
# generated using pymatgen
data_ReNCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55375976
_cell_length_b 6.55375976
_cell_length_c 6.55375976
_cell_angle_alpha 95.63047589
_cell_angle_beta 95.63047589
_cell_angle_gamma 143.49216336
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReNCl4
_chemical_formula_sum 'Re1 N1 Cl4'
_cell_volume 159.04340223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98557900 0.98557900 0.00000000 1
N N1 1 0.57381800 0.57381800 0.00000000 1
Cl Cl2 1 0.82141900 0.00363700 0.68230500 1
Cl Cl3 1 0.13911400 0.82141900 0.81778100 1
Cl Cl4 1 0.00363700 0.32133300 0.18221900 1
Cl Cl5 1 0.32133300 0.13911400 0.31769500 1
|
# generated using pymatgen
data_ReNCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80200800
_cell_length_b 8.80200800
_cell_length_c 4.10565200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReNCl4
_chemical_formula_sum 'Re2 N2 Cl8'
_cell_volume 318.08680431
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01442100 1.0
Re Re1 1 0.50000000 0.50000000 0.51442100 1.0
N N2 1 0.00000000 0.00000000 0.42618200 1.0
N N3 1 0.50000000 0.50000000 0.92618200 1.0
Cl Cl4 1 0.43226150 0.25004350 0.42862450 1.0
Cl Cl5 1 0.75004350 0.06773850 0.92862450 1.0
Cl Cl6 1 0.24995650 0.93226150 0.92862450 1.0
Cl Cl7 1 0.56773850 0.74995650 0.42862450 1.0
Cl Cl8 1 0.93226150 0.75004350 0.92862450 1.0
Cl Cl9 1 0.25004350 0.56773850 0.42862450 1.0
Cl Cl10 1 0.74995650 0.43226150 0.42862450 1.0
Cl Cl11 1 0.06773850 0.24995650 0.92862450 1.0
|
[
[
3.842818033283072,
2.5359050401786403e-16,
7.821222492435549
],
[
2.2373428798933683,
1.1236882733652584e-16,
7.291694446312008
],
[
2.583057657309664,
4.246638716582469,
6.211507301349797
],
[
1.6084676706785448,
5.089835859748247,
2.6126117641990305
],
[
0.8976520576657516,
1.134123684125048,
4.767725821313567
],
[
3.822104350207625,
1.9773208272908267,
2.454850363191267
]
] |
[
[
3.8990461782191708,
0,
1.2860082575172054
],
[
1.9495230883111534,
6.2239595438732955,
0.643004128495261
],
[
0,
0,
6.55375976
]
] |
[
75,
7,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.880314
| 1.1042
| 0.036168
| 79
| 79
|
[
"Cl",
"N",
"Re"
] |
mp-23160
|
mp-23160
|
ThBr4
|
# generated using pymatgen
data_ThBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60244460
_cell_length_b 7.60244460
_cell_length_c 7.60244460
_cell_angle_alpha 107.14418842
_cell_angle_beta 107.14418842
_cell_angle_gamma 114.23280749
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBr4
_chemical_formula_sum 'Th2 Br8'
_cell_volume 336.48297792
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Th Th1 1 0.00000000 0.00000000 0.00000000 1
Br Br2 1 0.93019800 0.24395800 0.31376000 1
Br Br3 1 0.86643700 0.68019800 0.18624000 1
Br Br4 1 0.38356300 0.06980200 0.31376000 1
Br Br5 1 0.31980200 0.50604200 0.18624000 1
Br Br6 1 0.31980200 0.13356300 0.81376000 1
Br Br7 1 0.75604200 0.06980200 0.68624000 1
Br Br8 1 0.93019800 0.61643700 0.68624000 1
Br Br9 1 0.49395800 0.68019800 0.81376000 1
|
# generated using pymatgen
data_ThBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02882800
_cell_length_b 9.02882800
_cell_length_c 8.25525200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBr4
_chemical_formula_sum 'Th4 Br16'
_cell_volume 672.96595543
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.00000000 0.25000000 1.0
Th Th2 1 0.50000000 0.50000000 0.50000000 1.0
Th Th3 1 0.00000000 0.50000000 0.75000000 1.0
Br Br4 1 0.31376000 0.50000000 0.81980200 1.0
Br Br5 1 0.50000000 0.18624000 0.56980200 1.0
Br Br6 1 0.50000000 0.31376000 0.18019800 1.0
Br Br7 1 0.68624000 0.00000000 0.93019800 1.0
Br Br8 1 0.81376000 0.50000000 0.43019800 1.0
Br Br9 1 0.50000000 0.68624000 0.18019800 1.0
Br Br10 1 0.68624000 0.50000000 0.81980200 1.0
Br Br11 1 0.00000000 0.31376000 0.06980200 1.0
Br Br12 1 0.81376000 0.00000000 0.31980200 1.0
Br Br13 1 0.00000000 0.68624000 0.06980200 1.0
Br Br14 1 0.00000000 0.81376000 0.68019800 1.0
Br Br15 1 0.18624000 0.50000000 0.43019800 1.0
Br Br16 1 0.31376000 0.00000000 0.93019800 1.0
Br Br17 1 0.00000000 0.18624000 0.68019800 1.0
Br Br18 1 0.18624000 0.00000000 0.31980200 1.0
Br Br19 1 0.50000000 0.81376000 0.56980200 1.0
|
[
[
4.45927573430126,
1.5231262749340635,
1.560193619600069
],
[
0,
0,
0
],
[
-1.0105952916859402,
2.3368534410650383,
1.369341291285814
],
[
-0.295112583092563,
1.9484014084109536,
5.170566711613913
],
[
0.7975795069381154,
5.667229966259365,
1.7510428282819044
],
[
1.5130622155314932,
5.278777933605281,
-2.0501763513899984
],
[
2.9868943612500356,
3.009441634055521,
3.5552556490628415
],
[
-1.9083492678230054,
5.667236058764464,
-0.24597425297711523
],
[
-2.484427437404482,
4.606189740614798,
3.366353890832975
],
[
2.4108161916685575,
1.9483953159058536,
-0.43486080712706887
]
] |
[
[
7.264637249220249,
0,
-2.241028680631824
],
[
-3.956808810455708,
6.092505099736254,
-2.241028679704252
],
[
0,
0,
7.6024446
]
] |
[
90,
90,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.162958
| 3.0052
| 0.008259
| 141
| 141
|
[
"Br",
"Th"
] |
mp-1224334
|
mp-1224334
|
HfNbC2
|
# generated using pymatgen
data_HfNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61495666
_cell_length_b 5.61495666
_cell_length_c 5.61495687
_cell_angle_alpha 33.41426198
_cell_angle_beta 33.41426198
_cell_angle_gamma 33.41425750
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbC2
_chemical_formula_sum 'Hf1 Nb1 C2'
_cell_volume 47.80708216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.75188000 0.75188000 0.75188000 1
C C3 1 0.24812000 0.24812000 0.24812000 1
|
# generated using pymatgen
data_HfNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22837224
_cell_length_b 3.22837224
_cell_length_c 15.88969755
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNbC2
_chemical_formula_sum 'Hf3 Nb3 C6'
_cell_volume 143.42123940
_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
Hf Hf0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.66666667 0.33333333 0.33333333 1.0
Hf Hf2 1 0.33333333 0.66666667 0.66666667 1.0
Nb Nb3 1 0.66666667 0.33333333 0.83333333 1.0
Nb Nb4 1 0.33333333 0.66666667 0.16666667 1.0
Nb Nb5 1 1.00000000 1.00000000 0.50000000 1.0
C C6 1 0.00000000 0.00000000 0.75188000 1.0
C C7 1 0.33333333 0.66666667 0.91478667 1.0
C C8 1 0.66666667 0.33333333 0.08521333 1.0
C C9 1 0.00000000 0.00000000 0.24812000 1.0
C C10 1 0.33333333 0.66666667 0.41854667 1.0
C C11 1 0.66666667 0.33333333 0.58145333 1.0
|
[
[
0,
0,
0
],
[
2.249427714692578,
1.376776285246918,
3.7355702688642083
],
[
3.3825994202461107,
2.070341106702905,
5.575176671844844
],
[
1.1162560091390448,
0.6832114637909307,
1.8959638658835753
]
] |
[
[
3.0920922409795923,
0,
0.9280918338642081
],
[
1.4067631884055631,
2.753552570493836,
0.9280918338642082
],
[
0,
0,
5.61495687
]
] |
[
72,
41,
6,
6
] |
[
1,
1,
1
] | -0.727432
| 0
| 0
| 166
| 166
|
[
"C",
"Hf",
"Nb"
] |
mp-1104116
|
mp-1104116
|
La2H5
|
# generated using pymatgen
data_La2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90493772
_cell_length_b 6.90493772
_cell_length_c 6.90493772
_cell_angle_alpha 132.40954296
_cell_angle_beta 132.40954296
_cell_angle_gamma 69.58296236
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2H5
_chemical_formula_sum 'La4 H10'
_cell_volume 176.04625691
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50471000 0.00471000 0.50000000 1
La La1 1 0.24529000 0.24529000 0.00000000 1
La La2 1 0.99529000 0.49529000 0.50000000 1
La La3 1 0.75471000 0.75471000 0.00000000 1
H H4 1 0.60606100 0.62500000 0.48106100 1
H H5 1 0.14393900 0.12500000 0.51893900 1
H H6 1 0.60606100 0.12500000 0.98106100 1
H H7 1 0.14393900 0.62500000 0.01893900 1
H H8 1 0.37500000 0.39393900 0.51893900 1
H H9 1 0.87500000 0.85606100 0.48106100 1
H H10 1 0.87500000 0.39393900 0.01893900 1
H H11 1 0.37500000 0.85606100 0.98106100 1
H H12 1 0.75000000 0.25000000 0.50000000 1
H H13 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La2H5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57185800
_cell_length_b 5.57185800
_cell_length_c 11.34114000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2H5
_chemical_formula_sum 'La8 H20'
_cell_volume 352.09251382
_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 0.99529000 1.0
La La1 1 0.00000000 0.00000000 0.75471000 1.0
La La2 1 0.50000000 0.00000000 0.50471000 1.0
La La3 1 0.50000000 0.50000000 0.74529000 1.0
La La4 1 0.00000000 0.50000000 0.49529000 1.0
La La5 1 0.50000000 0.50000000 0.25471000 1.0
La La6 1 0.00000000 0.50000000 0.00471000 1.0
La La7 1 0.00000000 0.00000000 0.24529000 1.0
H H8 1 0.23106100 0.25000000 0.62500000 1.0
H H9 1 0.76893900 0.75000000 0.62500000 1.0
H H10 1 0.23106100 0.75000000 0.62500000 1.0
H H11 1 0.76893900 0.25000000 0.62500000 1.0
H H12 1 0.25000000 0.26893900 0.87500000 1.0
H H13 1 0.75000000 0.73106100 0.87500000 1.0
H H14 1 0.75000000 0.26893900 0.87500000 1.0
H H15 1 0.25000000 0.73106100 0.87500000 1.0
H H16 1 0.50000000 0.00000000 0.75000000 1.0
H H17 1 0.00000000 0.00000000 0.00000000 1.0
H H18 1 0.73106100 0.75000000 0.12500000 1.0
H H19 1 0.26893900 0.25000000 0.12500000 1.0
H H20 1 0.73106100 0.25000000 0.12500000 1.0
H H21 1 0.26893900 0.75000000 0.12500000 1.0
H H22 1 0.75000000 0.76893900 0.37500000 1.0
H H23 1 0.25000000 0.23106100 0.37500000 1.0
H H24 1 0.25000000 0.76893900 0.37500000 1.0
H H25 1 0.75000000 0.23106100 0.37500000 1.0
H H26 1 0.00000000 0.50000000 0.25000000 1.0
H H27 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.5684498727924967,
0.023554288866506,
-1.0801685934147431
],
[
1.0073859354918469,
1.2266733579756293,
2.2845649265032852
],
[
4.58322174377619,
2.4769010048177647,
3.488961259591827
],
[
3.0995321430757534,
3.774237229392911,
0.124227739991415
],
[
2.965916000462195,
0.6251138234210672,
3.5352251403668875
],
[
0.11427255846350587,
3.1255691171053375,
3.450072649504137
],
[
2.4702687511035513,
3.1255691171053375,
2.411188877149372
],
[
0.6099198078221487,
0.6251138234210674,
4.574108912721654
],
[
1.0632211566154144,
4.2810845183333,
-1.0412799827038515
],
[
4.070426441594088,
1.9700537158773754,
-1.1264324741777756
],
[
3.612327445257858,
4.2810845183333,
-2.1653162462389846
],
[
1.5213201529516436,
1.9700537158773759,
-0.0023962106426403448
],
[
3.5758358082843436,
1.250227646842135,
1.204396333088542
],
[
0,
0,
0
]
] |
[
[
5.098212577284887,
0,
-2.2480725270702666
],
[
-0.9912944987172856,
5.00091058736854,
-2.2480725264350334
],
[
0,
0,
6.90493772
]
] |
[
57,
57,
57,
57,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.731597
| 0
| 0
| 141
| 141
|
[
"H",
"La"
] |
mp-16342
|
mp-16342
|
HoGe
|
# generated using pymatgen
data_HoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75727724
_cell_length_b 5.75727724
_cell_length_c 3.94558200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.42303482
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGe
_chemical_formula_sum 'Ho2 Ge2'
_cell_volume 90.15119721
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13793300 0.86206700 0.25000000 1
Ho Ho1 1 0.86206700 0.13793300 0.75000000 1
Ge Ge2 1 0.41374100 0.58625900 0.25000000 1
Ge Ge3 1 0.58625900 0.41374100 0.75000000 1
|
# generated using pymatgen
data_HoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27398600
_cell_length_b 10.69196000
_cell_length_c 3.94558200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGe
_chemical_formula_sum 'Ho4 Ge4'
_cell_volume 180.30239428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.36206700 0.75000000 1.0
Ho Ho1 1 0.00000000 0.13793300 0.25000000 1.0
Ho Ho2 1 0.00000000 0.86206700 0.75000000 1.0
Ho Ho3 1 0.50000000 0.63793300 0.25000000 1.0
Ge Ge4 1 0.50000000 0.08625900 0.75000000 1.0
Ge Ge5 1 0.00000000 0.41374100 0.25000000 1.0
Ge Ge6 1 0.00000000 0.58625900 0.75000000 1.0
Ge Ge7 1 0.50000000 0.91374100 0.25000000 1.0
|
[
[
2.9591865000000004,
3.4212459937953468,
2.8014371120833466
],
[
0.9863954999999996,
0.5474084075392903,
1.3694169324726633
],
[
2.9591865000000004,
2.326659360672043,
0.0631790787525215
],
[
0.9863954999999998,
1.6419950406625945,
4.107674965803488
]
] |
[
[
3.945582,
0,
2.415972183536706e-16
],
[
6.3820830315251e-16,
3.9686544013346365,
-1.58642319544399
],
[
0,
0,
5.75727724
]
] |
[
67,
67,
32,
32
] |
[
1,
1,
1
] | -0.862008
| 0
| 0
| 63
| 63
|
[
"Ho",
"Ge"
] |
mp-1217412
|
mp-1217412
|
TbZnAgAs2
|
# generated using pymatgen
data_TbZnAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26512336
_cell_length_b 4.26512336
_cell_length_c 6.89136900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999014
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZnAgAs2
_chemical_formula_sum 'Tb1 Zn1 Ag1 As2'
_cell_volume 108.56738420
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98412100 1
Zn Zn1 1 0.00000000 0.00000000 0.37656200 1
Ag Ag2 1 0.66666700 0.33333300 0.63358500 1
As As3 1 0.66666700 0.33333300 0.24032300 1
As As4 1 0.00000000 0.00000000 0.76540900 1
|
# generated using pymatgen
data_TbZnAgAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26512336
_cell_length_b 4.26512336
_cell_length_c 6.89136900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZnAgAs2
_chemical_formula_sum 'Tb1 Zn1 Ag1 As2'
_cell_volume 108.56737321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98412100 1.0
Zn Zn1 1 0.00000000 0.00000000 0.37656200 1.0
Ag Ag2 1 0.66666667 0.33333333 0.63358500 1.0
As As3 1 0.66666667 0.33333333 0.24032300 1.0
As As4 1 0.00000000 0.00000000 0.76540900 1.0
|
[
[
2.132561997823865,
1.2312349988462428,
0.10942804835100073
],
[
0,
0,
4.296341306622
],
[
-2.024214873017827e-16,
2.4624699976924855,
2.525100972135001
],
[
-2.024214873017827e-16,
2.4624699976924855,
5.2352145278130005
],
[
0,
0,
1.6166531450789992
]
] |
[
[
4.265123995647729,
0,
1.208211295031699e-15
],
[
-2.132561997823865,
3.693704996538729,
2.6116348353963017e-16
],
[
0,
0,
6.891369
]
] |
[
65,
30,
47,
33,
33
] |
[
1,
1,
1
] | -0.620635
| 0.236
| 0.052286
| 156
| 156
|
[
"Ag",
"As",
"Tb",
"Zn"
] |
mp-1187186
|
mp-1187186
|
SrLaHg2
|
# generated using pymatgen
data_SrLaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59346354
_cell_length_b 5.59346354
_cell_length_c 5.59346354
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaHg2
_chemical_formula_sum 'Sr1 La1 Hg2'
_cell_volume 123.74493646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
La La1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SrLaHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91035200
_cell_length_b 7.91035200
_cell_length_c 7.91035200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaHg2
_chemical_formula_sum 'Sr4 La4 Hg8'
_cell_volume 494.97974565
_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 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
La La4 1 0.00000000 0.50000000 0.00000000 1.0
La La5 1 0.00000000 0.00000000 0.50000000 1.0
La La6 1 0.50000000 0.50000000 0.50000000 1.0
La La7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.229387680521357,
2.283521927976948,
5.593463539999999
],
[
4.844081520782035,
3.4252828919654212,
8.39019531
],
[
1.6146938402606785,
1.141760963988474,
2.7967317699999996
]
] |
[
[
4.844081520782036,
0,
2.7967317699999996
],
[
1.6146938402606772,
4.567043855953894,
2.79673177
],
[
0,
0,
5.593463539999999
]
] |
[
38,
57,
80,
80
] |
[
1,
1,
1
] | -0.52713
| 0
| 0
| 225
| 225
|
[
"Hg",
"La",
"Sr"
] |
mp-558696
|
mp-558696
|
CuTeO3
|
# generated using pymatgen
data_CuTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35621600
_cell_length_b 5.29051700
_cell_length_c 7.56910291
_cell_angle_alpha 51.93507318
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuTeO3
_chemical_formula_sum 'Cu4 Te4 O12'
_cell_volume 294.97822562
_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
Cu Cu0 1 0.48428200 0.62158800 0.63995100 1
Cu Cu1 1 0.01571800 0.62158800 0.13995100 1
Cu Cu2 1 0.51571800 0.37841200 0.36004900 1
Cu Cu3 1 0.98428200 0.37841200 0.86004900 1
Te Te4 1 0.78970600 0.83694900 0.41034200 1
Te Te5 1 0.21029400 0.16305100 0.58965800 1
Te Te6 1 0.28970600 0.16305100 0.08965800 1
Te Te7 1 0.71029400 0.83694900 0.91034200 1
O O8 1 0.86216600 0.41942500 0.64146000 1
O O9 1 0.39741300 0.32167000 0.59658500 1
O O10 1 0.64917200 0.84299200 0.64964700 1
O O11 1 0.89741300 0.67833000 0.90341500 1
O O12 1 0.14917200 0.15700800 0.85035300 1
O O13 1 0.85082800 0.84299200 0.14964700 1
O O14 1 0.36216600 0.58057500 0.85854000 1
O O15 1 0.13783400 0.58057500 0.35854000 1
O O16 1 0.10258700 0.32167000 0.09658500 1
O O17 1 0.60258700 0.67833000 0.40341500 1
O O18 1 0.63783400 0.41942500 0.14146000 1
O O19 1 0.35082800 0.15700800 0.35035300 1
|
# generated using pymatgen
data_CuTeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29051700
_cell_length_b 9.35621600
_cell_length_c 7.56910291
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.06492682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuTeO3
_chemical_formula_sum 'Cu4 Te4 O12'
_cell_volume 294.97822580
_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
Cu Cu0 1 0.62158800 0.51571800 0.36004900 1.0
Cu Cu1 1 0.62158800 0.98428200 0.86004900 1.0
Cu Cu2 1 0.37841200 0.48428200 0.63995100 1.0
Cu Cu3 1 0.37841200 0.01571800 0.13995100 1.0
Te Te4 1 0.83694900 0.21029400 0.58965800 1.0
Te Te5 1 0.16305100 0.78970600 0.41034200 1.0
Te Te6 1 0.16305100 0.71029400 0.91034200 1.0
Te Te7 1 0.83694900 0.28970600 0.08965800 1.0
O O8 1 0.41942500 0.13783400 0.35854000 1.0
O O9 1 0.32167000 0.60258700 0.40341500 1.0
O O10 1 0.84299200 0.35082800 0.35035300 1.0
O O11 1 0.67833000 0.10258700 0.09658500 1.0
O O12 1 0.15700800 0.85082800 0.14964700 1.0
O O13 1 0.84299200 0.14917200 0.85035300 1.0
O O14 1 0.58057500 0.63783400 0.14146000 1.0
O O15 1 0.58057500 0.86216600 0.64146000 1.0
O O16 1 0.32167000 0.89741300 0.90341500 1.0
O O17 1 0.67833000 0.39741300 0.59658500 1.0
O O18 1 0.41942500 0.36216600 0.85854000 1.0
O O19 1 0.15700800 0.64917200 0.64964700 1.0
|
[
[
0.9845032514177171,
3.8136279990910054,
4.531046996912
],
[
3.9416397500811176,
0.8340029972619549,
0.1470610030880003
],
[
3.682257751255484,
2.1456220045670955,
4.825169003088001
],
[
0.7251212525920835,
5.125247006396146,
9.209154996912
],
[
1.0523439559919259,
2.4453305650010724,
7.388659912496
],
[
3.614417046681274,
3.513919438657028,
1.9675560875040006
],
[
1.281036545344674,
0.5342944368279778,
2.7105519124960002
],
[
3.3857244573285263,
5.424955566830122,
6.6456640875040005
],
[
-0.07800139450024973,
3.8226205073465254,
8.066611323856
],
[
4.4859202161697915,
3.555199163432368,
3.718281869208
],
[
2.2010937919676357,
3.871408887126474,
6.073793453152
],
[
2.514221287840008,
5.383675842054782,
8.396389869208
],
[
-0.49146928795783645,
5.067466118360677,
1.3956854531520002
],
[
5.158230290631036,
0.8917838852974237,
7.960530546848
],
[
1.787625898510048,
5.116254498140624,
3.3885033238560003
],
[
4.744762397173449,
2.1366294963115755,
1.2896046761440005
],
[
2.1525397148331913,
0.5755741616033175,
0.9598261307920002
],
[
0.18084078650340885,
2.404050840225733,
5.637934130792
],
[
2.8791351041631508,
0.8429955055174747,
5.967712676144
],
[
2.4656672107055635,
2.0878411165316266,
3.282422546848
]
] |
[
[
5.290517,
0,
3.2395073549423293e-16
],
[
-0.6237559973267999,
5.959250003658101,
3.6689226622715323e-16
],
[
0,
0,
9.356216
]
] |
[
29,
29,
29,
29,
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.238741
| 0
| 0.0352
| 14
| 14
|
[
"Cu",
"O",
"Te"
] |
mp-1225989
|
mp-1225989
|
DyMn4(CrGe3)2
|
# generated using pymatgen
data_DyMn4(CrGe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15909103
_cell_length_b 5.15275694
_cell_length_c 8.21046500
_cell_angle_alpha 89.99892581
_cell_angle_beta 89.99997588
_cell_angle_gamma 59.64411375
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMn4(CrGe3)2
_chemical_formula_sum 'Dy1 Mn4 Cr2 Ge6'
_cell_volume 188.34001185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99998500 0.00000500 0.99986300 1
Mn Mn1 1 0.49998700 0.49999400 0.25090600 1
Mn Mn2 1 0.49998800 0.00001400 0.74914400 1
Mn Mn3 1 0.99997800 0.50002100 0.74910400 1
Mn Mn4 1 0.50001400 0.49996300 0.74984600 1
Cr Cr5 1 0.49999000 0.00000300 0.25007800 1
Cr Cr6 1 0.99996800 0.50000900 0.25012900 1
Ge Ge7 1 0.66561100 0.66631300 0.50162000 1
Ge Ge8 1 0.33432700 0.33369800 0.50163300 1
Ge Ge9 1 0.66598200 0.66667000 0.99880700 1
Ge Ge10 1 0.33397000 0.33332900 0.99882500 1
Ge Ge11 1 0.99999800 0.99999600 0.34577500 1
Ge Ge12 1 0.00000200 0.99998500 0.65427000 1
|
# generated using pymatgen
data_DyMn4(CrGe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12816727
_cell_length_b 8.94629248
_cell_length_c 8.21046500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMn4(CrGe3)2
_chemical_formula_sum 'Dy2 Mn8 Cr4 Ge12'
_cell_volume 376.68040503
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00013700 1.0
Dy Dy1 1 0.00000000 0.50000000 0.00013700 1.0
Mn Mn2 1 0.00000000 0.00000000 0.74909400 1.0
Mn Mn3 1 0.25000000 0.25000000 0.25085600 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25085600 1.0
Mn Mn5 1 0.00000000 0.00000000 0.25015400 1.0
Mn Mn6 1 0.50000000 0.50000000 0.74909400 1.0
Mn Mn7 1 0.75000000 0.75000000 0.25085600 1.0
Mn Mn8 1 0.25000000 0.75000000 0.25085600 1.0
Mn Mn9 1 0.50000000 0.50000000 0.25015400 1.0
Cr Cr10 1 0.25000000 0.25000000 0.74992200 1.0
Cr Cr11 1 0.75000000 0.25000000 0.74992200 1.0
Cr Cr12 1 0.75000000 0.75000000 0.74992200 1.0
Cr Cr13 1 0.25000000 0.75000000 0.74992200 1.0
Ge Ge14 1 0.50000000 0.33403300 0.49838000 1.0
Ge Ge15 1 0.00000000 0.16596700 0.49838000 1.0
Ge Ge16 1 0.50000000 0.33367067 0.00119300 1.0
Ge Ge17 1 0.00000000 0.16632933 0.00119300 1.0
Ge Ge18 1 0.50000000 0.00000000 0.65422500 1.0
Ge Ge19 1 0.50000000 0.00000000 0.34573000 1.0
Ge Ge20 1 0.00000000 0.83403300 0.49838000 1.0
Ge Ge21 1 0.50000000 0.66596700 0.49838000 1.0
Ge Ge22 1 0.00000000 0.83367067 0.00119300 1.0
Ge Ge23 1 0.50000000 0.66632933 0.00119300 1.0
Ge Ge24 1 0.00000000 0.50000000 0.65422500 1.0
Ge Ge25 1 0.00000000 0.50000000 0.34573000 1.0
|
[
[
2.5577666028702395,
4.473096976025983,
0.0010282285827248915
],
[
5.121816959419975,
4.473056717750616,
6.150266248230203
],
[
3.8430079145161957,
2.2365798000049435,
2.0595488879618524
],
[
1.2789678907214872,
2.2365663805798213,
2.0599245223231684
],
[
5.121668268042799,
4.473038825183785,
2.053736844066308
],
[
3.842974638744349,
2.236539541729577,
6.15711281471016
],
[
1.2789629026584681,
2.236467971462257,
6.156741296879141
],
[
2.5637698025917897,
1.4847430881013297,
4.091867903990763
],
[
5.122300222457496,
2.9881704891146486,
4.091697414932754
],
[
2.5637207435265514,
1.4879846247919903,
0.00973140706415745
],
[
5.122285160326801,
2.9849423718491104,
0.009519936656603827
],
[
2.557710167556829,
4.473114868592813,
5.3713948603439325
],
[
7.685839015524134,
4.47308355660086,
2.8384130283912397
]
] |
[
[
5.1281672646431655,
0,
-0.00009443283165755815
],
[
2.557715257513845,
4.473141707443057,
-0.00009660467182979302
],
[
0,
0,
8.210465
]
] |
[
66,
25,
25,
25,
25,
24,
24,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.269705
| 0
| 0.015363
| 35
| 35
|
[
"Cr",
"Dy",
"Ge",
"Mn"
] |
mp-1188119
|
mp-1188119
|
PrGaPd2
|
# generated using pymatgen
data_PrGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81536400
_cell_length_b 7.16092800
_cell_length_c 7.63265600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGaPd2
_chemical_formula_sum 'Pr4 Ga4 Pd8'
_cell_volume 317.84976899
_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 0.35000000 0.75000000 0.03326000 1
Pr Pr1 1 0.15000000 0.75000000 0.53326000 1
Pr Pr2 1 0.65000000 0.25000000 0.96674000 1
Pr Pr3 1 0.85000000 0.25000000 0.46674000 1
Ga Ga4 1 0.65154500 0.75000000 0.38011400 1
Ga Ga5 1 0.84845500 0.75000000 0.88011400 1
Ga Ga6 1 0.34845500 0.25000000 0.61988600 1
Ga Ga7 1 0.15154500 0.25000000 0.11988600 1
Pd Pd8 1 0.91210100 0.55315300 0.17703000 1
Pd Pd9 1 0.58789900 0.94684700 0.67703000 1
Pd Pd10 1 0.08789900 0.05315300 0.82297000 1
Pd Pd11 1 0.41210100 0.44684700 0.32297000 1
Pd Pd12 1 0.08789900 0.44684700 0.82297000 1
Pd Pd13 1 0.41210100 0.05315300 0.32297000 1
Pd Pd14 1 0.91210100 0.94684700 0.17703000 1
Pd Pd15 1 0.58789900 0.55315300 0.67703000 1
|
# generated using pymatgen
data_PrGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81536400
_cell_length_b 7.16092800
_cell_length_c 7.63265600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGaPd2
_chemical_formula_sum 'Pr4 Ga4 Pd8'
_cell_volume 317.84976899
_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 0.35000000 0.75000000 0.96674000 1.0
Pr Pr1 1 0.15000000 0.75000000 0.46674000 1.0
Pr Pr2 1 0.65000000 0.25000000 0.03326000 1.0
Pr Pr3 1 0.85000000 0.25000000 0.53326000 1.0
Ga Ga4 1 0.65154500 0.75000000 0.61988600 1.0
Ga Ga5 1 0.84845500 0.75000000 0.11988600 1.0
Ga Ga6 1 0.34845500 0.25000000 0.38011400 1.0
Ga Ga7 1 0.15154500 0.25000000 0.88011400 1.0
Pd Pd8 1 0.91210100 0.55315300 0.82297000 1.0
Pd Pd9 1 0.58789900 0.94684700 0.32297000 1.0
Pd Pd10 1 0.08789900 0.05315300 0.17703000 1.0
Pd Pd11 1 0.41210100 0.44684700 0.67703000 1.0
Pd Pd12 1 0.08789900 0.44684700 0.17703000 1.0
Pd Pd13 1 0.41210100 0.05315300 0.67703000 1.0
Pd Pd14 1 0.91210100 0.94684700 0.82297000 1.0
Pd Pd15 1 0.58789900 0.55315300 0.32297000 1.0
|
[
[
2.0353773999999993,
5.370696000000001,
0.25386213856000045
],
[
0.8723045999999997,
5.370696000000001,
4.07019013856
],
[
3.7799866,
1.790232,
7.37879386144
],
[
4.9430594,
1.790232,
3.56246586144
],
[
3.7889713373799996,
5.370696000000001,
2.9012794027840005
],
[
4.93407466262,
5.370696000000001,
6.717607402784
],
[
2.02639266262,
1.790232,
4.731376597216
],
[
0.8812893373799999,
1.790232,
0.9150485972160002
],
[
5.304199319764,
3.961088805984,
1.3512090916800006
],
[
3.418846680235999,
6.780303194016001,
5.167537091680001
],
[
0.511164680236,
0.380624805984,
6.2814469083199995
],
[
2.396517319764,
3.199839194016,
2.46511890832
],
[
0.5111646802359998,
3.199839194016,
6.28144690832
],
[
2.396517319764,
0.380624805984,
2.46511890832
],
[
5.304199319764,
6.780303194016001,
1.3512090916800006
],
[
3.418846680235999,
3.961088805984,
5.167537091680001
]
] |
[
[
5.815364,
0,
3.560883454238374e-16
],
[
-4.384803777062329e-16,
7.160928,
4.384803777062329e-16
],
[
0,
0,
7.632656
]
] |
[
59,
59,
59,
59,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.846734
| 0
| 0
| 62
| 62
|
[
"Ga",
"Pd",
"Pr"
] |
mp-1227329
|
mp-1227329
|
CaCd(CO3)2
|
# generated using pymatgen
data_CaCd(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33370221
_cell_length_b 6.33370221
_cell_length_c 6.33370278
_cell_angle_alpha 46.89651270
_cell_angle_beta 46.89651270
_cell_angle_gamma 46.89650692
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd(CO3)2
_chemical_formula_sum 'Ca1 Cd1 C2 O6'
_cell_volume 123.78322379
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.24885700 0.24885700 0.24885700 1
C C3 1 0.75114300 0.75114300 0.75114300 1
O O4 1 0.99068600 0.25050400 0.50716500 1
O O5 1 0.50716500 0.99068600 0.25050400 1
O O6 1 0.25050400 0.50716500 0.99068600 1
O O7 1 0.00931400 0.74949600 0.49283500 1
O O8 1 0.49283500 0.00931400 0.74949600 1
O O9 1 0.74949600 0.49283500 0.00931400 1
|
# generated using pymatgen
data_CaCd(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04062241
_cell_length_b 5.04062241
_cell_length_c 16.87656505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCd(CO3)2
_chemical_formula_sum 'Ca3 Cd3 C6 O18'
_cell_volume 371.34965180
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca2 1 0.33333333 0.66666667 0.66666667 1.0
Cd Cd3 1 0.33333333 0.66666667 0.16666667 1.0
Cd Cd4 1 1.00000000 0.00000000 0.50000000 1.0
Cd Cd5 1 0.66666667 0.33333333 0.83333333 1.0
C C6 1 0.66666667 0.33333333 0.08447633 1.0
C C7 1 0.00000000 0.00000000 0.24885700 1.0
C C8 1 0.33333333 0.66666667 0.41780967 1.0
C C9 1 0.66666667 0.33333333 0.58219033 1.0
C C10 1 0.00000000 0.00000000 0.75114300 1.0
C C11 1 0.33333333 0.66666667 0.91552367 1.0
O O12 1 0.40895333 0.07456767 0.08388167 1.0
O O13 1 0.66561433 0.59104667 0.08388167 1.0
O O14 1 0.92543233 0.33438567 0.08388167 1.0
O O15 1 0.25771333 0.25876567 0.24945167 1.0
O O16 1 0.00105233 0.74228667 0.24945167 1.0
O O17 1 0.74123433 0.99894767 0.24945167 1.0
O O18 1 0.07562000 0.40790100 0.41721500 1.0
O O19 1 0.33228100 0.92438000 0.41721500 1.0
O O20 1 0.59209900 0.66771900 0.41721500 1.0
O O21 1 0.92438000 0.59209900 0.58278500 1.0
O O22 1 0.66771900 0.07562000 0.58278500 1.0
O O23 1 0.40790100 0.33228100 0.58278500 1.0
O O24 1 0.74228667 0.74123433 0.75054833 1.0
O O25 1 0.99894767 0.25771333 0.75054833 1.0
O O26 1 0.25876567 0.00105233 0.75054833 1.0
O O27 1 0.59104667 0.92543233 0.91611833 1.0
O O28 1 0.33438567 0.40895333 0.91611833 1.0
O O29 1 0.07456767 0.66561433 0.91611833 1.0
|
[
[
0,
0,
0
],
[
3.2507806357008606,
2.113108610967284,
5.172620090103253
],
[
1.6179590333172182,
1.0517237391989709,
2.6034431246358105
],
[
4.883602238084504,
3.174493482735598,
7.741797055570696
],
[
3.0181325041747176,
4.186854234729469,
4.083384688954257
],
[
5.533342885440612,
2.1433894573624452,
4.598187289291456
],
[
2.8155617670462263,
1.0586843189634974,
3.113553401311633
],
[
3.483428767227004,
0.039362987205098565,
6.261855491252249
],
[
0.968218385961109,
2.0828277645721234,
5.7470528909150485
],
[
3.685999504355496,
3.167532902971072,
7.231686778894874
]
] |
[
[
4.624367014525033,
0,
2.0057687001032516
],
[
1.8771942568766884,
4.226217221934569,
2.0057687001032516
],
[
0,
0,
6.33370278
]
] |
[
20,
48,
6,
6,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.226088
| 3.3861
| 0
| 148
| 148
|
[
"C",
"Ca",
"Cd",
"O"
] |
mp-1239216
|
mp-1239216
|
HfCrCuS4
|
# generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06386795
_cell_length_b 6.06793485
_cell_length_c 5.94503324
_cell_angle_alpha 92.40864048
_cell_angle_beta 89.99863978
_cell_angle_gamma 89.99967036
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrCuS4
_chemical_formula_sum 'Hf2 Cr2 Cu2 S8'
_cell_volume 254.59736318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23822100 0.50000200 0.50002100 1
Hf Hf1 1 0.51412400 0.00001100 0.50002200 1
Cr Cr2 1 0.74854200 0.49999800 0.50001500 1
Cr Cr3 1 0.00179400 0.99993700 0.50003000 1
Cu Cu4 1 0.99424200 0.00001800 0.99996500 1
Cu Cu5 1 0.50482200 0.00002300 0.99999100 1
S S6 1 0.98638100 0.31417400 0.26677000 1
S S7 1 0.50551700 0.32976900 0.25436800 1
S S8 1 0.24433400 0.83136700 0.24957200 1
S S9 1 0.76290400 0.81625200 0.25694100 1
S S10 1 0.24432100 0.16862800 0.75040600 1
S S11 1 0.76290100 0.18374300 0.74304300 1
S S12 1 0.50551500 0.67023000 0.74564600 1
S S13 1 0.98638300 0.68584900 0.73320900 1
|
# generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94503324
_cell_length_b 7.06386795
_cell_length_c 6.06793485
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.40864048
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCrCuS4
_chemical_formula_sum 'Hf2 Cr2 Cu2 S8'
_cell_volume 254.59736311
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.76177900 0.00000000 1.0
Hf Hf1 1 0.00000000 0.48587600 0.50000000 1.0
Cr Cr2 1 0.00000000 0.25145800 0.00000000 1.0
Cr Cr3 1 0.00000000 0.99820600 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00575800 0.50000000 1.0
Cu Cu5 1 0.50000000 0.49517800 0.50000000 1.0
S S6 1 0.76674900 0.01361900 0.81417200 1.0
S S7 1 0.75434700 0.49448300 0.82976700 1.0
S S8 1 0.74955100 0.75566600 0.33136500 1.0
S S9 1 0.75692000 0.23709600 0.31625000 1.0
S S10 1 0.25044900 0.75566600 0.66863500 1.0
S S11 1 0.24308000 0.23709600 0.68375000 1.0
S S12 1 0.24565300 0.49448300 0.17023300 1.0
S S13 1 0.23325100 0.01361900 0.18582800 1.0
|
[
[
2.844885779582651,
3.0312748007498898,
5.38119428387277
],
[
2.7173756257587827,
6.062507163482817,
3.432269379743526
],
[
2.84492042973005,
3.031299051045297,
1.7763541287472855
],
[
2.9723222023456985,
0.0003819421526633104,
7.051265937351442
],
[
-0.25480034141791863,
6.062464725465854,
0.04070866663738085
],
[
-0.25495363721707515,
6.062434412596595,
3.497906914882266
],
[
4.184182170238802,
4.157870774481285,
0.0963302461217454
],
[
4.2618894003173855,
4.063324935262539,
3.4930912499794364
],
[
4.41831579442258,
1.0223500163497778,
5.338036638535039
],
[
4.370652322876235,
1.1139858201196613,
1.6749261233399309
],
[
1.2718339517529051,
5.040254148314667,
5.338080919284114
],
[
1.3194617530998203,
4.9486183445447836,
1.6749007892899008
],
[
1.428047344713551,
1.9992549791064984,
3.4930241545019927
],
[
1.5059687712676642,
1.9045636381153093,
0.09623731117222332
]
] |
[
[
5.945033238324681,
0,
0.0001411369769581471
],
[
-0.2550130078154007,
6.062573851795186,
0.000034910669878425905
],
[
0,
0,
7.06386795
]
] |
[
72,
72,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.212568
| 0.4232
| 0.075685
| 3
| 3
|
[
"Cr",
"Cu",
"Hf",
"S"
] |
mp-1112596
|
mp-1112596
|
Cs2NaAsF6
|
# generated using pymatgen
data_Cs2NaAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39493796
_cell_length_b 6.39493796
_cell_length_c 6.39493796
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAsF6
_chemical_formula_sum 'Cs2 Na1 As1 F6'
_cell_volume 184.92431122
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76836400 0.23163600 0.23163600 1
F F5 1 0.23163600 0.23163600 0.76836400 1
F F6 1 0.23163600 0.76836400 0.76836400 1
F F7 1 0.23163600 0.76836400 0.23163600 1
F F8 1 0.76836400 0.23163600 0.76836400 1
F F9 1 0.76836400 0.76836400 0.23163600 1
|
# generated using pymatgen
data_Cs2NaAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04380799
_cell_length_b 9.04380799
_cell_length_c 9.04380799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaAsF6
_chemical_formula_sum 'Cs8 Na4 As4 F24'
_cell_volume 739.69724330
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
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
F F16 1 0.00000000 0.23163600 0.00000000 1.0
F F17 1 0.73163600 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.76836400 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73163600 1.0
F F20 1 0.00000000 0.50000000 0.26836400 1.0
F F21 1 0.76836400 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.73163600 0.50000000 1.0
F F23 1 0.73163600 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.26836400 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23163600 1.0
F F26 1 0.00000000 0.00000000 0.76836400 1.0
F F27 1 0.76836400 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.23163600 0.50000000 1.0
F F29 1 0.23163600 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.76836400 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23163600 1.0
F F32 1 0.50000000 0.50000000 0.76836400 1.0
F F33 1 0.26836400 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.73163600 0.00000000 1.0
F F35 1 0.23163600 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.26836400 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73163600 1.0
F F38 1 0.50000000 0.00000000 0.26836400 1.0
F F39 1 0.26836400 0.50000000 0.00000000 1.0
|
[
[
1.8460595763284786,
1.3053612448962322,
3.19746898
],
[
5.538178728985436,
3.916083734688695,
9.59240694
],
[
3.6921191526569572,
2.6107224897924644,
6.39493796
],
[
0,
0,
0
],
[
2.701287288373325,
4.011970350293792,
4.67876682930256
],
[
1.7104554240896936,
1.2094746292911343,
6.39493796
],
[
4.6829510169405895,
1.2094746292911343,
8.11110909069744
],
[
2.701287288373325,
4.011970350293792,
8.11110909069744
],
[
4.6829510169405895,
1.2094746292911343,
4.67876682930256
],
[
5.673782881224219,
4.011970350293793,
6.39493796
]
] |
[
[
5.538178728985436,
0,
3.1974689799999996
],
[
1.846059576328478,
5.221444979584926,
3.1974689800000005
],
[
0,
0,
6.394937959999999
]
] |
[
55,
55,
11,
33,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.792913
| 4.5757
| 0
| 225
| 225
|
[
"As",
"Cs",
"F",
"Na"
] |
mp-11100
|
mp-11100
|
YbIn5Rh
|
# generated using pymatgen
data_YbIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68710100
_cell_length_b 4.68710100
_cell_length_c 7.55495600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn5Rh
_chemical_formula_sum 'Yb1 In5 Rh1'
_cell_volume 165.97419212
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.50000000 0.00000000 0.30000700 1
In In3 1 0.00000000 0.50000000 0.30000700 1
In In4 1 0.50000000 0.00000000 0.69999300 1
In In5 1 0.00000000 0.50000000 0.69999300 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YbIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68710100
_cell_length_b 4.68710100
_cell_length_c 7.55495600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn5Rh
_chemical_formula_sum 'Yb1 In5 Rh1'
_cell_volume 165.97419212
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.50000000 0.00000000 0.30000700 1.0
In In3 1 0.00000000 0.50000000 0.30000700 1.0
In In4 1 0.50000000 0.00000000 0.69999300 1.0
In In5 1 0.00000000 0.50000000 0.69999300 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.3435505,
2.3435505,
2.870021618465179e-16
],
[
2.3435505,
0,
2.2665396846920003
],
[
-1.4350108092325896e-16,
2.3435505,
2.2665396846920003
],
[
2.3435505,
0,
5.288416315308
],
[
-1.4350108092325896e-16,
2.3435505,
5.288416315308
],
[
0,
0,
3.777478
]
] |
[
[
4.687101,
0,
2.870021618465179e-16
],
[
-2.870021618465179e-16,
4.687101,
2.870021618465179e-16
],
[
0,
0,
7.554956
]
] |
[
70,
49,
49,
49,
49,
49,
45
] |
[
1,
1,
1
] | -0.377109
| 0
| 0
| 123
| 123
|
[
"In",
"Rh",
"Yb"
] |
mvc-3477
|
mvc-3477
|
MnZnF4
|
# generated using pymatgen
data_MnZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28853116
_cell_length_b 5.20248046
_cell_length_c 6.47402462
_cell_angle_alpha 115.01777986
_cell_angle_beta 114.86107121
_cell_angle_gamma 90.00414971
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnF4
_chemical_formula_sum 'Mn2 Zn2 F8'
_cell_volume 142.98488945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00162200 0.50285400 0.00501900 1
Mn Mn1 1 0.50004000 0.99870800 0.99931700 1
Zn Zn2 1 0.24061000 0.24487700 0.50315600 1
Zn Zn3 1 0.76101500 0.75603500 0.50349300 1
F F4 1 0.93677500 0.35343800 0.25847600 1
F F5 1 0.67656300 0.08847900 0.75618300 1
F F6 1 0.07048800 0.64866100 0.75312700 1
F F7 1 0.16383900 0.13733300 0.73960800 1
F F8 1 0.32868100 0.91911500 0.25556100 1
F F9 1 0.43226100 0.41576500 0.24058000 1
F F10 1 0.82414100 0.84569900 0.24763900 1
F F11 1 0.56756800 0.58526900 0.74604900 1
|
# generated using pymatgen
data_MnZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50430302
_cell_length_b 5.28853116
_cell_length_c 5.20248046
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.36832899
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnF4
_chemical_formula_sum 'Mn4 Zn4 F16'
_cell_volume 286.00177247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.24920900 0.74739400 0.74922200 1.0
Mn Mn1 1 0.75079100 0.74739400 0.25077800 1.0
Mn Mn2 1 0.74920900 0.24739400 0.74922200 1.0
Mn Mn3 1 0.25079100 0.24739400 0.25077800 1.0
Zn Zn4 1 0.00000000 0.73731350 0.00000000 1.0
Zn Zn5 1 0.00000000 0.25755000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.23731350 0.00000000 1.0
Zn Zn7 1 0.50000000 0.75755000 0.50000000 1.0
F F8 1 0.12248050 0.55581850 0.34634900 1.0
F F9 1 0.87362700 0.04675300 0.58368300 1.0
F F10 1 0.87515500 0.44220600 0.14692100 1.0
F F11 1 0.87751950 0.55581850 0.65365100 1.0
F F12 1 0.12393800 0.94918200 0.91494100 1.0
F F13 1 0.12637300 0.04675300 0.41631700 1.0
F F14 1 0.12484500 0.44220600 0.85307900 1.0
F F15 1 0.87606200 0.94918200 0.08505900 1.0
F F16 1 0.62248050 0.05581850 0.34634900 1.0
F F17 1 0.37362700 0.54675300 0.58368300 1.0
F F18 1 0.37515500 0.94220600 0.14692100 1.0
F F19 1 0.37751950 0.05581850 0.65365100 1.0
F F20 1 0.62393800 0.44918200 0.91494100 1.0
F F21 1 0.62637300 0.54675300 0.41631700 1.0
F F22 1 0.62484500 0.94220600 0.85307900 1.0
F F23 1 0.37606200 0.44918200 0.08505900 1.0
|
[
[
1.4700229762270705,
4.725692286627345,
3.1056187580818087
],
[
4.325863141880295,
2.3743284124540107,
-3.109008703055093
],
[
2.8752200724169534,
3.496859511302376,
0.030265911181860283
],
[
0.9730618622610292,
1.221117866429107,
2.0581016344782235
],
[
-0.16707200704100017,
3.216358321545331,
3.0152782733124495
],
[
0.7473310604714889,
4.364258051366568,
-1.1241479142247888
],
[
3.996691578412757,
1.504862447510534,
-0.9519181656257549
],
[
1.5153555761248179,
2.011618632944317,
-0.0837684735705565
],
[
3.1099019096622462,
0.34672042929651187,
3.1803764396460985
],
[
0.6630462541438583,
0.9089130006562455,
4.013325400074524
],
[
2.334936461488285,
2.7336572884340486,
2.2788296605238423
],
[
3.2649662960768246,
3.8954789435891826,
-1.8791389678548305
]
] |
[
[
4.787738924614026,
0,
-2.0355242387202233
],
[
-0.9165947035159976,
4.741800181845073,
-2.154935501408663
],
[
0,
0,
6.298199817861315
]
] |
[
25,
25,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.716052
| 3.0349
| 0.069604
| 5
| 5
|
[
"F",
"Mn",
"Zn"
] |
mp-755475
|
mp-755475
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71648522
_cell_length_b 4.71648522
_cell_length_c 9.48302900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.47312709
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 210.75570104
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00922900 0.00922900 0.82601700 1
Co Co1 1 0.01457900 0.01457900 0.50000000 1
Co Co2 1 0.00922900 0.00922900 0.17398300 1
Co Co3 1 0.47306900 0.47306900 0.66430900 1
Co Co4 1 0.50901300 0.50901300 0.00000000 1
Co Co5 1 0.47306900 0.47306900 0.33569100 1
O O6 1 0.20305900 0.20305900 0.66271500 1
O O7 1 0.20305900 0.20305900 0.33728500 1
F F8 1 0.20251400 0.20251400 0.00000000 1
F F9 1 0.69316100 0.31055600 0.50000000 1
F F10 1 0.69755300 0.30713300 0.83050000 1
F F11 1 0.69755300 0.30713300 0.16950000 1
F F12 1 0.30713300 0.69755300 0.16950000 1
F F13 1 0.30713300 0.69755300 0.83050000 1
F F14 1 0.31055600 0.69316100 0.50000000 1
F F15 1 0.78792400 0.78792400 0.66268700 1
F F16 1 0.81424400 0.81424400 0.00000000 1
F F17 1 0.78792400 0.78792400 0.33731300 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52462000
_cell_length_b 6.81250800
_cell_length_c 9.48302900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co12 O4 F20'
_cell_volume 421.51140173
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00922900 0.00000000 0.82601700 1.0
Co Co1 1 0.01457900 0.00000000 0.50000000 1.0
Co Co2 1 0.00922900 0.00000000 0.17398300 1.0
Co Co3 1 0.47306900 0.00000000 0.66430900 1.0
Co Co4 1 0.50901300 0.00000000 0.00000000 1.0
Co Co5 1 0.47306900 0.00000000 0.33569100 1.0
Co Co6 1 0.50922900 0.50000000 0.82601700 1.0
Co Co7 1 0.51457900 0.50000000 0.50000000 1.0
Co Co8 1 0.50922900 0.50000000 0.17398300 1.0
Co Co9 1 0.97306900 0.50000000 0.66430900 1.0
Co Co10 1 0.00901300 0.50000000 0.00000000 1.0
Co Co11 1 0.97306900 0.50000000 0.33569100 1.0
O O12 1 0.20305900 0.00000000 0.66271500 1.0
O O13 1 0.20305900 0.00000000 0.33728500 1.0
O O14 1 0.70305900 0.50000000 0.66271500 1.0
O O15 1 0.70305900 0.50000000 0.33728500 1.0
F F16 1 0.20251400 0.00000000 0.00000000 1.0
F F17 1 0.50185850 0.19130250 0.50000000 1.0
F F18 1 0.50234300 0.19521000 0.83050000 1.0
F F19 1 0.50234300 0.19521000 0.16950000 1.0
F F20 1 0.50234300 0.80479000 0.16950000 1.0
F F21 1 0.50234300 0.80479000 0.83050000 1.0
F F22 1 0.50185850 0.80869750 0.50000000 1.0
F F23 1 0.78792400 0.00000000 0.66268700 1.0
F F24 1 0.81424400 0.00000000 0.00000000 1.0
F F25 1 0.78792400 0.00000000 0.33731300 1.0
F F26 1 0.70251400 0.50000000 0.00000000 1.0
F F27 1 0.00185850 0.69130250 0.50000000 1.0
F F28 1 0.00234300 0.69521000 0.83050000 1.0
F F29 1 0.00234300 0.69521000 0.16950000 1.0
F F30 1 0.00234300 0.30479000 0.16950000 1.0
F F31 1 0.00234300 0.30479000 0.83050000 1.0
F F32 1 0.00185850 0.30869750 0.50000000 1.0
F F33 1 0.28792400 0.50000000 0.66268700 1.0
F F34 1 0.31424400 0.50000000 0.00000000 1.0
F F35 1 0.28792400 0.50000000 0.33731300 1.0
|
[
[
0.04165015463799103,
0.04348789840263914,
1.649885834507
],
[
0.06579451776652633,
0.06869759137632205,
4.7415145
],
[
0.04165015463799103,
0.04348789840263914,
7.833143165493
],
[
2.134943873056646,
2.2291447187602236,
3.183367488039
],
[
2.297157889559837,
2.3985161588062156,
9.483029
],
[
2.134943873056646,
2.2291447187602236,
6.299661511961001
],
[
0.9163981743022885,
0.9568327187930981,
3.1984834362649996
],
[
0.9163981743022885,
0.9568327187930981,
6.284545563735
],
[
0.9139386083387275,
0.9542646285742836,
9.483029
],
[
1.3236605538109913,
3.2662385030525254,
4.7415145
],
[
1.306622164407444,
3.286934011751668,
1.6073734155000001
],
[
1.306622164407444,
3.286934011751668,
7.8756555845000005
],
[
3.227490660668367,
1.4472389966516161,
7.8756555845000005
],
[
3.227490660668367,
1.4472389966516161,
1.6073734155000001
],
[
3.2060792081112592,
1.463368488062629,
4.7415145
],
[
3.555873490408977,
3.712770490952546,
3.1987489610770004
],
[
3.6746547310712288,
3.8367927561987765,
9.483029
],
[
3.555873490408977,
3.712770490952546,
6.284280038923001
]
] |
[
[
4.71648522,
0,
2.8880142639494e-16
],
[
-0.2035201492457433,
4.712092144613625,
2.8880142639494e-16
],
[
0,
0,
9.483029
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.081874
| 1.1543
| 0.057948
| 38
| 38
|
[
"Co",
"F",
"O"
] |
mp-554601
|
mp-554601
|
RbCuF3
|
# generated using pymatgen
data_RbCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14119400
_cell_length_b 4.14119400
_cell_length_c 4.14119400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuF3
_chemical_formula_sum 'Rb1 Cu1 F3'
_cell_volume 71.01935576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.50000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_RbCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14119400
_cell_length_b 4.14119400
_cell_length_c 4.14119400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCuF3
_chemical_formula_sum 'Rb1 Cu1 F3'
_cell_volume 71.01935576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.50000000 0.00000000 0.00000000 1.0
F F3 1 0.00000000 0.00000000 0.50000000 1.0
F F4 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
2.070597,
2.070597,
2.0705970000000002
],
[
0,
0,
0
],
[
2.070597,
0,
1.267874994187056e-16
],
[
0,
0,
2.070597
],
[
-1.267874994187056e-16,
2.070597,
1.267874994187056e-16
]
] |
[
[
4.141194,
0,
2.535749988374112e-16
],
[
-2.535749988374112e-16,
4.141194,
2.535749988374112e-16
],
[
0,
0,
4.141194
]
] |
[
37,
29,
9,
9,
9
] |
[
1,
1,
1
] | -2.329106
| 0
| 0.00953
| 221
| 221
|
[
"Rb",
"Cu",
"F"
] |
mp-1215817
|
mp-1215817
|
Zr2GaCo3
|
# generated using pymatgen
data_Zr2GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09210227
_cell_length_b 5.09210227
_cell_length_c 7.79540300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2GaCo3
_chemical_formula_sum 'Zr4 Ga2 Co6'
_cell_volume 175.05052713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333300 0.66666700 0.43860400 1
Zr Zr1 1 0.66666700 0.33333300 0.56139600 1
Zr Zr2 1 0.66666700 0.33333300 0.93860400 1
Zr Zr3 1 0.33333300 0.66666700 0.06139600 1
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1
Co Co6 1 0.82812100 0.17187900 0.25000000 1
Co Co7 1 0.82812100 0.65624200 0.25000000 1
Co Co8 1 0.34375800 0.17187900 0.25000000 1
Co Co9 1 0.17187900 0.82812100 0.75000000 1
Co Co10 1 0.17187900 0.34375800 0.75000000 1
Co Co11 1 0.65624200 0.82812100 0.75000000 1
|
# generated using pymatgen
data_Zr2GaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09210227
_cell_length_b 5.09210227
_cell_length_c 7.79540300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2GaCo3
_chemical_formula_sum 'Zr4 Ga2 Co6'
_cell_volume 175.05053342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.43860400 1.0
Zr Zr1 1 0.66666667 0.33333333 0.56139600 1.0
Zr Zr2 1 0.66666667 0.33333333 0.93860400 1.0
Zr Zr3 1 0.33333333 0.66666667 0.06139600 1.0
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.00000000 1.0
Co Co6 1 0.82812100 0.17187900 0.25000000 1.0
Co Co7 1 0.82812100 0.65624200 0.25000000 1.0
Co Co8 1 0.34375800 0.17187900 0.25000000 1.0
Co Co9 1 0.17187900 0.82812100 0.75000000 1.0
Co Co10 1 0.17187900 0.34375800 0.75000000 1.0
Co Co11 1 0.65624200 0.82812100 0.75000000 1.0
|
[
[
2.5460510010772452,
1.469963333936247,
4.376308062588001
],
[
-2.260861942184685e-15,
2.939926667872494,
3.4190949374120008
],
[
-2.260861942184685e-15,
2.939926667872494,
0.4786065625879999
],
[
2.5460510010772452,
1.469963333936247,
7.316796437412001
],
[
0,
0,
3.8977015
],
[
0,
0,
0
],
[
-2.0133926327821216e-15,
1.5159349672417701,
5.84655225
],
[
-1.2332129010347819,
3.6519225181878565,
5.846552250000001
],
[
1.2332129010347754,
3.6519225181878565,
5.846552250000001
],
[
2.546051001077245,
2.8939550345669716,
1.9488507500000014
],
[
3.7792639021120245,
0.7579674836208846,
1.9488507500000014
],
[
1.312838100042467,
0.7579674836208851,
1.9488507499999999
]
] |
[
[
5.092102002154493,
0,
1.4424750981998719e-15
],
[
-2.5460510010772492,
4.409890001808741,
3.118013372943236e-16
],
[
0,
0,
7.795403
]
] |
[
40,
40,
40,
40,
31,
31,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.427113
| 0
| 0.005352
| 194
| 194
|
[
"Co",
"Ga",
"Zr"
] |
mp-1223797
|
mp-1223797
|
HoTh
|
# generated using pymatgen
data_HoTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13668225
_cell_length_b 6.13668225
_cell_length_c 6.13668180
_cell_angle_alpha 33.60455152
_cell_angle_beta 33.60455152
_cell_angle_gamma 33.60455858
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTh
_chemical_formula_sum 'Ho1 Th1'
_cell_volume 63.05891807
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Th Th1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_HoTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54785958
_cell_length_b 3.54785958
_cell_length_c 17.35418927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTh
_chemical_formula_sum 'Ho3 Th3'
_cell_volume 189.17676977
_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
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho2 1 0.33333333 0.66666667 0.66666667 1.0
Th Th3 1 0.33333333 0.66666667 0.16666667 1.0
Th Th4 1 1.00000000 1.00000000 0.50000000 1.0
Th Th5 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
0,
0,
0
],
[
2.469873964075377,
1.512741892432847,
4.093919496546215
]
] |
[
[
3.3963941292361097,
0,
1.025578596546215
],
[
1.5433537989146449,
3.025483784865694,
1.025578596546215
],
[
0,
0,
6.1366818
]
] |
[
67,
90
] |
[
1,
1,
1
] | 0.023806
| 0
| 0.023806
| 166
| 166
|
[
"Ho",
"Th"
] |
mp-542640
|
mp-542640
|
GePt
|
# generated using pymatgen
data_GePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73036400
_cell_length_b 5.87201700
_cell_length_c 6.18541700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GePt
_chemical_formula_sum 'Ge4 Pt4'
_cell_volume 135.49007998
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.75000000 0.81234300 0.58689700 1
Ge Ge1 1 0.25000000 0.18765700 0.41310300 1
Ge Ge2 1 0.75000000 0.31234300 0.91310300 1
Ge Ge3 1 0.25000000 0.68765700 0.08689700 1
Pt Pt4 1 0.75000000 0.00013800 0.19344600 1
Pt Pt5 1 0.25000000 0.99986200 0.80655400 1
Pt Pt6 1 0.75000000 0.50013800 0.30655400 1
Pt Pt7 1 0.25000000 0.49986200 0.69344600 1
|
# generated using pymatgen
data_GePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73036400
_cell_length_b 5.87201700
_cell_length_c 6.18541700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GePt
_chemical_formula_sum 'Ge4 Pt4'
_cell_volume 135.49007998
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.75000000 0.81234300 0.41310300 1.0
Ge Ge1 1 0.25000000 0.18765700 0.58689700 1.0
Ge Ge2 1 0.75000000 0.31234300 0.08689700 1.0
Ge Ge3 1 0.25000000 0.68765700 0.91310300 1.0
Pt Pt4 1 0.75000000 0.00013800 0.80655400 1.0
Pt Pt5 1 0.25000000 0.99986200 0.19344600 1.0
Pt Pt6 1 0.75000000 0.50013800 0.69344600 1.0
Pt Pt7 1 0.25000000 0.49986200 0.30655400 1.0
|
[
[
2.7977729999999994,
4.770091905831,
3.6302026810490005
],
[
0.9325909999999998,
1.101925094169,
2.555214318951
],
[
2.797773,
1.8340834058309998,
5.647922818951001
],
[
0.9325909999999997,
4.037933594168999,
0.5374941810490004
],
[
2.797773,
0.0008103383459999999,
1.1965441769820002
],
[
0.9325909999999996,
5.871206661654,
4.988872823018
],
[
2.797773,
2.9368188383459994,
1.8961643230180003
],
[
0.9325909999999997,
2.9351981616539997,
4.2892526769820005
]
] |
[
[
3.730364,
0,
2.2841891661272586e-16
],
[
-3.5955734117944217e-16,
5.872017,
3.5955734117944217e-16
],
[
0,
0,
6.185417
]
] |
[
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.468649
| 0
| 0
| 62
| 62
|
[
"Ge",
"Pt"
] |
mp-20286
|
mp-20286
|
Ba2ReNiO6
|
# generated using pymatgen
data_Ba2ReNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76705114
_cell_length_b 5.76708048
_cell_length_c 5.76712600
_cell_angle_alpha 59.99932697
_cell_angle_beta 59.99996434
_cell_angle_gamma 60.00058181
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ReNiO6
_chemical_formula_sum 'Ba2 Re1 Ni1 O6'
_cell_volume 135.62939988
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24999900 0.25000100 0.25000000 1
Ba Ba1 1 0.75000000 0.75000100 0.74999900 1
Re Re2 1 0.50000100 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.26076400 0.73923500 0.73923600 1
O O5 1 0.26076400 0.73923600 0.26076300 1
O O6 1 0.73923800 0.26076300 0.73923600 1
O O7 1 0.26076300 0.26076200 0.73923700 1
O O8 1 0.73923800 0.26076300 0.26076300 1
O O9 1 0.73923900 0.73923700 0.26076200 1
|
# generated using pymatgen
data_Ba2ReNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15588845
_cell_length_b 8.15588845
_cell_length_c 8.15588845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ReNiO6
_chemical_formula_sum 'Ba8 Re4 Ni4 O24'
_cell_volume 542.51759974
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba1 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba4 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba5 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba6 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba7 1 0.75000000 0.25000000 0.25000000 1.0
Re Re8 1 0.50000000 0.00000000 0.00000000 1.0
Re Re9 1 0.50000000 0.50000000 0.50000000 1.0
Re Re10 1 0.00000000 0.00000000 0.50000000 1.0
Re Re11 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.73923550 0.00000000 1.0
O O17 1 0.50000000 0.00000000 0.76076450 1.0
O O18 1 0.50000000 0.00000000 0.23923550 1.0
O O19 1 0.26076450 0.00000000 0.00000000 1.0
O O20 1 0.50000000 0.76076450 0.00000000 1.0
O O21 1 0.73923550 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.23923550 0.50000000 1.0
O O23 1 0.50000000 0.50000000 0.26076450 1.0
O O24 1 0.50000000 0.50000000 0.73923550 1.0
O O25 1 0.26076450 0.50000000 0.50000000 1.0
O O26 1 0.50000000 0.26076450 0.50000000 1.0
O O27 1 0.73923550 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.73923550 0.50000000 1.0
O O29 1 0.00000000 0.00000000 0.26076450 1.0
O O30 1 0.00000000 0.00000000 0.73923550 1.0
O O31 1 0.76076450 0.00000000 0.50000000 1.0
O O32 1 0.00000000 0.76076450 0.50000000 1.0
O O33 1 0.23923550 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.23923550 0.00000000 1.0
O O35 1 0.00000000 0.50000000 0.76076450 1.0
O O36 1 0.00000000 0.50000000 0.23923550 1.0
O O37 1 0.76076450 0.50000000 0.00000000 1.0
O O38 1 0.00000000 0.26076450 0.00000000 1.0
O O39 1 0.23923550 0.50000000 0.00000000 1.0
|
[
[
-0.00006177543035261865,
3.531608426137512,
0.00003756187956118414
],
[
3.3296298616618913,
1.1772012391108517,
0.00004767346202432262
],
[
1.664781545998566,
2.354397769416747,
2.8835605783895337
],
[
0,
0,
0
],
[
0.07162644967083619,
3.4809181407813985,
2.8835542365500797
],
[
2.46134281902609,
3.4809181407813985,
-1.503778113054809
],
[
0.8682302619207394,
1.2278773980520965,
1.5038546977363418
],
[
2.46134614859584,
3.480922849586355,
-4.26315899761158
],
[
3.2579516257508407,
1.2278773980520965,
2.8835640368432625
],
[
0.8682269323509875,
1.2278726892471399,
4.263235582293113
]
] |
[
[
4.994474847755465,
0,
-2.8834767656312144
],
[
-1.6649050966188297,
4.708804956443407,
-2.883491221813698
],
[
0,
0,
5.767044572188575
]
] |
[
56,
56,
75,
28,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.442266
| 0
| 0.033321
| 225
| 225
|
[
"Ba",
"Ni",
"O",
"Re"
] |
mp-862339
|
mp-862339
|
Sc2GaAg
|
# generated using pymatgen
data_Sc2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82114313
_cell_length_b 4.82114313
_cell_length_c 4.82114313
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaAg
_chemical_formula_sum 'Sc2 Ga1 Ag1'
_cell_volume 79.23828678
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81812600
_cell_length_b 6.81812600
_cell_length_c 6.81812600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2GaAg
_chemical_formula_sum 'Sc8 Ga4 Ag4'
_cell_volume 316.95314722
_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
Ga Ga8 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.175232425860822,
2.952335161356146,
7.231714695000001
],
[
1.3917441419536076,
0.9841117204520491,
2.4105715650000006
],
[
0,
0,
0
],
[
2.783488283907215,
1.9682234409040973,
4.821143130000001
]
] |
[
[
4.175232425860822,
0,
2.4105715650000006
],
[
1.3917441419536074,
3.9364468818081946,
2.410571565
],
[
0,
0,
4.82114313
]
] |
[
21,
21,
31,
47
] |
[
1,
1,
1
] | -0.470385
| 0
| 0.001164
| 225
| 225
|
[
"Sc",
"Ga",
"Ag"
] |
mp-755044
|
mp-755044
|
CaTb2O4
|
# generated using pymatgen
data_CaTb2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87604776
_cell_length_b 6.87604776
_cell_length_c 6.87604776
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTb2O4
_chemical_formula_sum 'Ca2 Tb4 O8'
_cell_volume 229.88024757
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb2 1 0.62500000 0.12500000 0.62500000 1
Tb Tb3 1 0.12500000 0.62500000 0.62500000 1
Tb Tb4 1 0.62500000 0.62500000 0.62500000 1
Tb Tb5 1 0.62500000 0.62500000 0.12500000 1
O O6 1 0.38765700 0.38765700 0.38765700 1
O O7 1 0.86234300 0.86234300 0.41297000 1
O O8 1 0.83703000 0.38765700 0.38765700 1
O O9 1 0.38765700 0.83703000 0.38765700 1
O O10 1 0.86234300 0.86234300 0.86234300 1
O O11 1 0.38765700 0.38765700 0.83703000 1
O O12 1 0.41297000 0.86234300 0.86234300 1
O O13 1 0.86234300 0.41297000 0.86234300 1
|
# generated using pymatgen
data_CaTb2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72420000
_cell_length_b 9.72420000
_cell_length_c 9.72420000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaTb2O4
_chemical_formula_sum 'Ca8 Tb16 O32'
_cell_volume 919.52098965
_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
Tb Tb8 1 0.37500000 0.37500000 0.12500000 1.0
Tb Tb9 1 0.37500000 0.62500000 0.87500000 1.0
Tb Tb10 1 0.12500000 0.12500000 0.12500000 1.0
Tb Tb11 1 0.12500000 0.87500000 0.87500000 1.0
Tb Tb12 1 0.37500000 0.87500000 0.62500000 1.0
Tb Tb13 1 0.37500000 0.12500000 0.37500000 1.0
Tb Tb14 1 0.12500000 0.62500000 0.62500000 1.0
Tb Tb15 1 0.12500000 0.37500000 0.37500000 1.0
Tb Tb16 1 0.87500000 0.37500000 0.62500000 1.0
Tb Tb17 1 0.87500000 0.62500000 0.37500000 1.0
Tb Tb18 1 0.62500000 0.12500000 0.62500000 1.0
Tb Tb19 1 0.62500000 0.87500000 0.37500000 1.0
Tb Tb20 1 0.87500000 0.87500000 0.12500000 1.0
Tb Tb21 1 0.87500000 0.12500000 0.87500000 1.0
Tb Tb22 1 0.62500000 0.62500000 0.12500000 1.0
Tb Tb23 1 0.62500000 0.37500000 0.87500000 1.0
O O24 1 0.38765700 0.38765700 0.88765700 1.0
O O25 1 0.36234300 0.13765700 0.13765700 1.0
O O26 1 0.11234300 0.88765700 0.11234300 1.0
O O27 1 0.11234300 0.11234300 0.88765700 1.0
O O28 1 0.36234300 0.36234300 0.36234300 1.0
O O29 1 0.38765700 0.61234300 0.11234300 1.0
O O30 1 0.13765700 0.36234300 0.13765700 1.0
O O31 1 0.13765700 0.13765700 0.36234300 1.0
O O32 1 0.38765700 0.88765700 0.38765700 1.0
O O33 1 0.36234300 0.63765700 0.63765700 1.0
O O34 1 0.11234300 0.38765700 0.61234300 1.0
O O35 1 0.11234300 0.61234300 0.38765700 1.0
O O36 1 0.36234300 0.86234300 0.86234300 1.0
O O37 1 0.38765700 0.11234300 0.61234300 1.0
O O38 1 0.13765700 0.86234300 0.63765700 1.0
O O39 1 0.13765700 0.63765700 0.86234300 1.0
O O40 1 0.88765700 0.38765700 0.38765700 1.0
O O41 1 0.86234300 0.13765700 0.63765700 1.0
O O42 1 0.61234300 0.88765700 0.61234300 1.0
O O43 1 0.61234300 0.11234300 0.38765700 1.0
O O44 1 0.86234300 0.36234300 0.86234300 1.0
O O45 1 0.88765700 0.61234300 0.61234300 1.0
O O46 1 0.63765700 0.36234300 0.63765700 1.0
O O47 1 0.63765700 0.13765700 0.86234300 1.0
O O48 1 0.88765700 0.88765700 0.88765700 1.0
O O49 1 0.86234300 0.63765700 0.13765700 1.0
O O50 1 0.61234300 0.38765700 0.11234300 1.0
O O51 1 0.61234300 0.61234300 0.88765700 1.0
O O52 1 0.86234300 0.86234300 0.36234300 1.0
O O53 1 0.88765700 0.11234300 0.11234300 1.0
O O54 1 0.63765700 0.86234300 0.13765700 1.0
O O55 1 0.63765700 0.63765700 0.36234300 1.0
|
[
[
5.954832037795083,
4.210702114751811,
10.314071639999998
],
[
0,
0,
0
],
[
2.977416018897542,
2.105351057375906,
5.15703582
],
[
2.977416018897542,
2.105351057375906,
8.5950597
],
[
5.954832037795083,
2.105351057375906,
6.876047759999999
],
[
3.9698880251967226,
4.91248580054378,
6.87604776
],
[
2.18593150353802,
3.4378586200712915,
6.87604776
],
[
1.9849400427103354,
3.2957446165636757,
3.4380238800000003
],
[
4.861872240858111,
3.4378586200712915,
5.3310926549727595
],
[
4.861872240858111,
3.4378586200712915,
8.42100286502724
],
[
3.7689005342570625,
0.7728434946805215,
3.4380238800000007
],
[
3.9698919950847467,
0.9149574981881365,
6.876047759999999
],
[
1.0929597969369718,
0.7728434946805208,
4.982978985027239
],
[
1.0929597969369718,
0.7728434946805208,
1.89306877497276
]
] |
[
[
5.954832037795084,
0,
3.4380238800000007
],
[
1.9849440125983613,
5.614269486335748,
3.4380238800000003
],
[
0,
0,
6.876047759999999
]
] |
[
20,
20,
65,
65,
65,
65,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.741772
| 4.2159
| 0.048219
| 227
| 227
|
[
"Ca",
"O",
"Tb"
] |
mp-1216225
|
mp-1216225
|
Y(CuTe)3
|
# generated using pymatgen
data_Y(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19113367
_cell_length_b 8.19113367
_cell_length_c 8.19113318
_cell_angle_alpha 54.21358160
_cell_angle_beta 54.21358160
_cell_angle_gamma 54.21357459
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(CuTe)3
_chemical_formula_sum 'Y2 Cu6 Te6'
_cell_volume 336.13089301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83441900 0.83441900 0.83441900 1
Y Y1 1 0.16558100 0.16558100 0.16558100 1
Cu Cu2 1 0.63141800 0.25797600 0.98134100 1
Cu Cu3 1 0.98134100 0.63141800 0.25797600 1
Cu Cu4 1 0.25797600 0.98134100 0.63141800 1
Cu Cu5 1 0.74202400 0.01865900 0.36858200 1
Cu Cu6 1 0.01865900 0.36858200 0.74202400 1
Cu Cu7 1 0.36858200 0.74202400 0.01865900 1
Te Te8 1 0.42065900 0.10349100 0.72957800 1
Te Te9 1 0.10349100 0.72957800 0.42065900 1
Te Te10 1 0.72957800 0.42065900 0.10349100 1
Te Te11 1 0.27042200 0.57934100 0.89650900 1
Te Te12 1 0.89650900 0.27042200 0.57934100 1
Te Te13 1 0.57934100 0.89650900 0.27042200 1
|
# generated using pymatgen
data_Y(CuTe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46458633
_cell_length_b 7.46458633
_cell_length_c 20.89717351
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(CuTe)3
_chemical_formula_sum 'Y6 Cu18 Te18'
_cell_volume 1008.39264883
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.16558100 1.0
Y Y1 1 0.66666667 0.33333333 0.16775233 1.0
Y Y2 1 0.66666667 0.33333333 0.49891433 1.0
Y Y3 1 0.33333333 0.66666667 0.50108567 1.0
Y Y4 1 0.33333333 0.66666667 0.83224767 1.0
Y Y5 1 0.00000000 0.00000000 0.83441900 1.0
Cu Cu6 1 0.69893567 0.02442933 0.04308833 1.0
Cu Cu7 1 0.32549367 0.30106433 0.04308833 1.0
Cu Cu8 1 0.97557067 0.67450633 0.04308833 1.0
Cu Cu9 1 0.69109600 0.65882700 0.29024500 1.0
Cu Cu10 1 0.34117300 0.03226900 0.29024500 1.0
Cu Cu11 1 0.96773100 0.30890400 0.29024500 1.0
Cu Cu12 1 0.36560233 0.35776267 0.37642167 1.0
Cu Cu13 1 0.99216033 0.63439767 0.37642167 1.0
Cu Cu14 1 0.64223733 0.00783967 0.37642167 1.0
Cu Cu15 1 0.35776267 0.99216033 0.62357833 1.0
Cu Cu16 1 0.00783967 0.36560233 0.62357833 1.0
Cu Cu17 1 0.63439767 0.64223733 0.62357833 1.0
Cu Cu18 1 0.03226900 0.69109600 0.70975500 1.0
Cu Cu19 1 0.65882700 0.96773100 0.70975500 1.0
Cu Cu20 1 0.30890400 0.34117300 0.70975500 1.0
Cu Cu21 1 0.02442933 0.32549367 0.95691167 1.0
Cu Cu22 1 0.67450633 0.69893567 0.95691167 1.0
Cu Cu23 1 0.30106433 0.97557067 0.95691167 1.0
Te Te24 1 0.64775167 0.97833533 0.24875733 1.0
Te Te25 1 0.02166467 0.66941633 0.24875733 1.0
Te Te26 1 0.33058367 0.35224833 0.24875733 1.0
Te Te27 1 0.33608300 0.98108500 0.08457600 1.0
Te Te28 1 0.64500200 0.66391700 0.08457600 1.0
Te Te29 1 0.01891500 0.35499800 0.08457600 1.0
Te Te30 1 0.31441833 0.31166867 0.58209067 1.0
Te Te31 1 0.68833133 0.00274967 0.58209067 1.0
Te Te32 1 0.99725033 0.68558167 0.58209067 1.0
Te Te33 1 0.00274967 0.31441833 0.41790933 1.0
Te Te34 1 0.31166867 0.99725033 0.41790933 1.0
Te Te35 1 0.68558167 0.68833133 0.41790933 1.0
Te Te36 1 0.98108500 0.64500200 0.91542400 1.0
Te Te37 1 0.35499800 0.33608300 0.91542400 1.0
Te Te38 1 0.66391700 0.01891500 0.91542400 1.0
Te Te39 1 0.66941633 0.64775167 0.75124267 1.0
Te Te40 1 0.97833533 0.33058367 0.75124267 1.0
Te Te41 1 0.35224833 0.02166467 0.75124267 1.0
|
[
[
7.590289529375564,
5.153180517579965,
9.745009322720849
],
[
1.5062069902093977,
1.0225903092827564,
5.248607086314094
],
[
3.2622936231800073,
3.8994928639560054,
4.083870715014852
],
[
6.6016429157615875,
6.060537119004289,
6.544209855500283
],
[
7.153197877624179,
1.5932006548307376,
5.274043384491649
],
[
1.943298641960783,
4.582570172031984,
9.719573024543294
],
[
2.4948536038233744,
0.11523370785843139,
8.449406553534658
],
[
5.834202896404956,
2.276277962906716,
10.90974569402009
],
[
1.719047146523075,
2.5978935802572454,
7.895574132754293
],
[
5.101545622805229,
0.6391366986428503,
8.946282291069416
],
[
4.583939619177911,
4.50570652832085,
10.025047291462693
],
[
4.512556900407051,
1.6700642985418712,
4.968569117572252
],
[
3.994950896779733,
5.536634128219871,
6.047334117965527
],
[
7.377449373061887,
3.577877246605476,
7.098042276280649
]
] |
[
[
6.644667756233339,
0,
3.4012416145174718
],
[
2.4518287633516236,
6.175770826862721,
3.401241614517472
],
[
0,
0,
8.19113318
]
] |
[
39,
39,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.688876
| 0.7632
| 0.031957
| 148
| 148
|
[
"Cu",
"Te",
"Y"
] |
mp-1219548
|
mp-1219548
|
RbTi3AlO8
|
# generated using pymatgen
data_RbTi3AlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98418100
_cell_length_b 7.31750857
_cell_length_c 7.33243804
_cell_angle_alpha 87.68447532
_cell_angle_beta 101.62847596
_cell_angle_gamma 101.72157613
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTi3AlO8
_chemical_formula_sum 'Rb1 Ti3 Al1 O8'
_cell_volume 153.55989067
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06359700 0.00480500 0.00427200 1
Ti Ti1 1 0.84027500 0.50967600 0.16887500 1
Ti Ti2 1 0.67213100 0.80461600 0.52158800 1
Ti Ti3 1 0.33103400 0.18543700 0.49166000 1
Al Al4 1 0.16872300 0.48575200 0.81560000 1
O O5 1 0.35038300 0.37105400 0.29039900 1
O O6 1 0.68257700 0.62186700 0.70675200 1
O O7 1 0.98556400 0.29963000 0.63088100 1
O O8 1 0.05889500 0.70961200 0.37127100 1
O O9 1 0.36129000 0.63971400 0.04404100 1
O O10 1 0.67665000 0.36504800 0.94582000 1
O O11 1 0.73323500 0.05392100 0.36587000 1
O O12 1 0.31564500 0.94886800 0.64297100 1
|
# generated using pymatgen
data_RbTi3AlO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98418100
_cell_length_b 7.31750857
_cell_length_c 7.33243804
_cell_angle_alpha 87.68447532
_cell_angle_beta 101.62847596
_cell_angle_gamma 101.72157613
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTi3AlO8
_chemical_formula_sum 'Rb1 Ti3 Al1 O8'
_cell_volume 153.55989069
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06359700 0.00480500 0.00427200 1.0
Ti Ti1 1 0.84027500 0.50967600 0.16887500 1.0
Ti Ti2 1 0.67213100 0.80461600 0.52158800 1.0
Ti Ti3 1 0.33103400 0.18543700 0.49166000 1.0
Al Al4 1 0.16872300 0.48575200 0.81560000 1.0
O O5 1 0.35038300 0.37105400 0.29039900 1.0
O O6 1 0.68257700 0.62186700 0.70675200 1.0
O O7 1 0.98556400 0.29963000 0.63088100 1.0
O O8 1 0.05889500 0.70961200 0.37127100 1.0
O O9 1 0.36129000 0.63971400 0.04404100 1.0
O O10 1 0.67665000 0.36504800 0.94582000 1.0
O O11 1 0.73323500 0.05392100 0.36587000 1.0
O O12 1 0.31564500 0.94886800 0.64297100 1.0
|
[
[
1.6357961742052407,
7.1304834424217916,
7.633593099385314
],
[
3.170422510058856,
3.5131277422234057,
6.744565010671887
],
[
2.2492490194699015,
1.3999089393678024,
3.969981432248889
],
[
2.154332125186684,
5.836271267750965,
4.167312560369237
],
[
1.2423772177726684,
3.6845410691357188,
1.6056247078293346
],
[
1.9404612243167783,
4.506342012547708,
5.599808009253013
],
[
2.546030248122526,
2.709289230284798,
2.6725901879358482
],
[
3.9011097478336083,
5.0180886043126725,
3.506426029930644
],
[
0.5952143328014667,
2.0806041287164625,
4.7313941224226514
],
[
1.5809290136676823,
2.5814170665411074,
7.333345186629117
],
[
2.9028674212247005,
4.5493744670467615,
0.9920012395773297
],
[
3.5215445761052586,
6.77857168165331,
5.370468288137282
],
[
0.997103204200729,
0.3663562210199122,
2.822872245491268
]
] |
[
[
2.922931261053013,
0,
0.6015056807047157
],
[
1.456906952703794,
7.164910839003202,
0.2956458562557242
],
[
0,
0,
7.33243804
]
] |
[
37,
22,
22,
22,
13,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.317281
| 2.6129
| 0.034577
| 1
| 1
|
[
"Al",
"O",
"Rb",
"Ti"
] |
mp-2489
|
mp-2489
|
UC
|
# generated using pymatgen
data_UC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49109790
_cell_length_b 3.49109790
_cell_length_c 3.49109790
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UC
_chemical_formula_sum 'U1 C1'
_cell_volume 30.08645965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
C C1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_UC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93715800
_cell_length_b 4.93715800
_cell_length_c 4.93715800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UC
_chemical_formula_sum 'U4 C4'
_cell_volume 120.34583842
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.00000000 0.50000000 0.50000000 1.0
U U2 1 0.50000000 0.00000000 0.50000000 1.0
U U3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.00000000 0.50000000 0.00000000 1.0
C C5 1 0.00000000 0.00000000 0.50000000 1.0
C C6 1 0.50000000 0.50000000 0.50000000 1.0
C C7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.0155863123323376,
1.425234749516983,
3.4910979000000006
]
] |
[
[
3.023379468498506,
0,
1.7455489500000008
],
[
1.0077931561661688,
2.8504694990339647,
1.7455489500000005
],
[
0,
0,
3.4910979
]
] |
[
92,
6
] |
[
1,
1,
1
] | -0.12475
| 0
| 0
| 225
| 225
|
[
"U",
"C"
] |
mp-1220139
|
mp-1220139
|
NdGePt
|
# generated using pymatgen
data_NdGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76278686
_cell_length_b 5.76278686
_cell_length_c 7.34335679
_cell_angle_alpha 51.48835784
_cell_angle_beta 51.48835784
_cell_angle_gamma 45.23086589
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGePt
_chemical_formula_sum 'Nd2 Ge2 Pt2'
_cell_volume 127.81548750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54538800 0.54538800 0.69147600 1
Nd Nd1 1 0.45461200 0.45461200 0.30852400 1
Ge Ge2 1 0.83827000 0.83827000 0.09809400 1
Ge Ge3 1 0.16173000 0.16173000 0.90190600 1
Pt Pt4 1 0.18029100 0.18029100 0.28061000 1
Pt Pt5 1 0.81970900 0.81970900 0.71939000 1
|
# generated using pymatgen
data_NdGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63933399
_cell_length_b 4.43209000
_cell_length_c 7.34335679
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.41854560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGePt
_chemical_formula_sum 'Nd4 Ge4 Pt4'
_cell_volume 255.63097467
_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 0.54538800 0.00000000 0.30852400 1.0
Nd Nd1 1 0.45461200 0.00000000 0.69147600 1.0
Nd Nd2 1 0.04538800 0.50000000 0.30852400 1.0
Nd Nd3 1 0.95461200 0.50000000 0.69147600 1.0
Ge Ge4 1 0.83827000 0.00000000 0.90190600 1.0
Ge Ge5 1 0.16173000 0.00000000 0.09809400 1.0
Ge Ge6 1 0.33827000 0.50000000 0.90190600 1.0
Ge Ge7 1 0.66173000 0.50000000 0.09809400 1.0
Pt Pt8 1 0.68029100 0.50000000 0.71939000 1.0
Pt Pt9 1 0.31970900 0.50000000 0.28061000 1.0
Pt Pt10 1 0.18029100 0.00000000 0.71939000 1.0
Pt Pt11 1 0.81970900 0.00000000 0.28061000 1.0
|
[
[
2.6555322439175932,
1.1557120697002516,
5.224983680569278
],
[
3.3648822959588074,
4.151854795208963,
3.4857358689021574
],
[
3.872088273380299,
1.1961451140771306,
2.2421229534504277
],
[
2.148326266496101,
4.111421750832084,
6.468596596021008
],
[
1.4275584971619815,
1.904397451664345,
2.3678119820203594
],
[
4.592856042714419,
3.403169413244869,
6.342907567451076
]
] |
[
[
4.103891523283441,
0,
1.6737670423297757
],
[
1.916523016592959,
5.307566864909213,
1.168925102466309
],
[
0,
0,
5.868027404675351
]
] |
[
60,
60,
32,
32,
78,
78
] |
[
1,
1,
1
] | -1.008405
| 0
| 0
| 12
| 12
|
[
"Ge",
"Nd",
"Pt"
] |
mp-36988
|
mp-36988
|
Ca(AlSe2)2
|
# generated using pymatgen
data_Ca(AlSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22520408
_cell_length_b 6.22520408
_cell_length_c 10.75129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.56297609
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(AlSe2)2
_chemical_formula_sum 'Ca2 Al4 Se8'
_cell_volume 362.40505048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.75000000 1
Ca Ca1 1 0.50000000 0.50000000 0.25000000 1
Al Al2 1 0.23621100 0.76003200 0.50000000 1
Al Al3 1 0.23996800 0.76378900 0.00000000 1
Al Al4 1 0.76003200 0.23621100 0.00000000 1
Al Al5 1 0.76378900 0.23996800 0.50000000 1
Se Se6 1 0.00000000 0.50000000 0.67207300 1
Se Se7 1 0.19018900 0.34910800 0.00000000 1
Se Se8 1 0.34910800 0.19018900 0.50000000 1
Se Se9 1 0.65089200 0.80981100 0.50000000 1
Se Se10 1 0.50000000 0.00000000 0.82792700 1
Se Se11 1 0.50000000 0.00000000 0.17207300 1
Se Se12 1 0.80981100 0.65089200 0.00000000 1
Se Se13 1 0.00000000 0.50000000 0.32792700 1
|
# generated using pymatgen
data_Ca(AlSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26628000
_cell_length_b 10.75855001
_cell_length_c 10.75129300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(AlSe2)2
_chemical_formula_sum 'Ca4 Al8 Se16'
_cell_volume 724.81010194
_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 0.50000000 0.00000000 0.25000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.75000000 1.0
Ca Ca2 1 0.00000000 0.50000000 0.25000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.75000000 1.0
Al Al4 1 0.49812150 0.26191050 0.00000000 1.0
Al Al5 1 0.50187850 0.26191050 0.50000000 1.0
Al Al6 1 0.49812150 0.73808950 0.50000000 1.0
Al Al7 1 0.50187850 0.73808950 0.00000000 1.0
Al Al8 1 0.99812150 0.76191050 0.00000000 1.0
Al Al9 1 0.00187850 0.76191050 0.50000000 1.0
Al Al10 1 0.99812150 0.23808950 0.50000000 1.0
Al Al11 1 0.00187850 0.23808950 0.00000000 1.0
Se Se12 1 0.25000000 0.25000000 0.17207300 1.0
Se Se13 1 0.26964850 0.07945950 0.50000000 1.0
Se Se14 1 0.26964850 0.92054050 0.00000000 1.0
Se Se15 1 0.73035150 0.07945950 0.00000000 1.0
Se Se16 1 0.25000000 0.75000000 0.32792700 1.0
Se Se17 1 0.25000000 0.75000000 0.67207300 1.0
Se Se18 1 0.73035150 0.92054050 0.50000000 1.0
Se Se19 1 0.25000000 0.25000000 0.82792700 1.0
Se Se20 1 0.75000000 0.75000000 0.17207300 1.0
Se Se21 1 0.76964850 0.57945950 0.50000000 1.0
Se Se22 1 0.76964850 0.42054050 0.00000000 1.0
Se Se23 1 0.23035150 0.57945950 0.00000000 1.0
Se Se24 1 0.75000000 0.25000000 0.32792700 1.0
Se Se25 1 0.75000000 0.25000000 0.67207300 1.0
Se Se26 1 0.23035150 0.42054050 0.50000000 1.0
Se Se27 1 0.75000000 0.75000000 0.82792700 1.0
|
[
[
1.5769067401911805,
2.7073846061387843,
2.687823249999999
],
[
1.5769067401911805,
2.7073846061387843,
8.063469750000001
],
[
4.005858062404278,
1.2790280504012967,
5.3756465
],
[
4.017706939650074,
1.2993713383318235,
10.751293
],
[
-0.8638934592677131,
4.115397873945745,
10.751293
],
[
-0.8520445820219167,
4.135741161876272,
5.3756465
],
[
0.04121144038236091,
5.4147692122775695,
3.525639259611
],
[
1.5891238392099605,
1.0298295417138585,
10.751293
],
[
0.11171830931980523,
1.8903392501597975,
5.3756465
],
[
3.042095171062555,
3.5244299621177717,
5.375646500000001
],
[
-1.5356952998088194,
2.7073846061387847,
1.8500072403890007
],
[
-1.5356952998088194,
2.7073846061387847,
8.901285759611
],
[
1.5646896411724003,
4.3849396705637105,
10.751293
],
[
0.04121144038236091,
5.4147692122775695,
7.225653740389
]
] |
[
[
6.22520408,
0,
3.811838125305522e-16
],
[
-3.0713905996176387,
5.4147692122775695,
3.811838125305522e-16
],
[
0,
0,
10.751293
]
] |
[
20,
20,
13,
13,
13,
13,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.470667
| 2.8461
| 0
| 66
| 66
|
[
"Al",
"Ca",
"Se"
] |
mp-1185317
|
mp-1185317
|
LiBe2Pt
|
# generated using pymatgen
data_LiBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93218545
_cell_length_b 3.93218545
_cell_length_c 3.93218545
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBe2Pt
_chemical_formula_sum 'Li1 Be2 Pt1'
_cell_volume 42.99193370
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Be Be1 1 0.75000000 0.75000000 0.75000000 1
Be Be2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiBe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56094999
_cell_length_b 5.56094999
_cell_length_c 5.56094999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBe2Pt
_chemical_formula_sum 'Li4 Be8 Pt4'
_cell_volume 171.96773418
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Be Be4 1 0.75000000 0.25000000 0.25000000 1.0
Be Be5 1 0.75000000 0.25000000 0.75000000 1.0
Be Be6 1 0.75000000 0.75000000 0.75000000 1.0
Be Be7 1 0.75000000 0.75000000 0.25000000 1.0
Be Be8 1 0.25000000 0.25000000 0.75000000 1.0
Be Be9 1 0.25000000 0.25000000 0.25000000 1.0
Be Be10 1 0.25000000 0.75000000 0.25000000 1.0
Be Be11 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.2702483280610295,
1.6053079877493759,
3.932185449999999
],
[
1.1351241640305147,
0.8026539938746879,
1.9660927250000004
],
[
3.4053724920915442,
2.407961981624064,
5.898278174999999
],
[
0,
0,
0
]
] |
[
[
3.4053724920915447,
0,
1.9660927249999995
],
[
1.135124164030514,
3.2106159754987518,
1.9660927249999993
],
[
0,
0,
3.9321854499999995
]
] |
[
3,
4,
4,
78
] |
[
1,
1,
1
] | -0.509532
| 0
| 0
| 225
| 225
|
[
"Be",
"Li",
"Pt"
] |
mp-1183324
|
mp-1183324
|
BaSr3
|
# generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81182550
_cell_length_b 6.81182550
_cell_length_c 6.81182550
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3
_chemical_formula_sum 'Ba1 Sr3'
_cell_volume 223.49897891
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1
Sr Sr3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63337601
_cell_length_b 9.63337601
_cell_length_c 9.63337601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3
_chemical_formula_sum 'Ba4 Sr12'
_cell_volume 893.99591747
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr7 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr8 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr9 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr10 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr11 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr12 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr13 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr14 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
5.899213929146636,
4.171374172969724,
10.21773825
],
[
1.966404643048879,
1.3904580576565762,
3.4059127499999997
],
[
3.9328092860977573,
2.78091611531315,
6.8118255
]
] |
[
[
5.899213929146637,
0,
3.4059127499999993
],
[
1.966404643048877,
5.5618322306262975,
3.4059127500000006
],
[
0,
0,
6.811825499999999
]
] |
[
56,
38,
38,
38
] |
[
1,
1,
1
] | 0.00977
| 0
| 0.015435
| 225
| 225
|
[
"Ba",
"Sr"
] |
mp-1246750
|
mp-1246750
|
NaGeN
|
# generated using pymatgen
data_NaGeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10533300
_cell_length_b 3.10533215
_cell_length_c 10.52185600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001966
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGeN
_chemical_formula_sum 'Na2 Ge2 N2'
_cell_volume 87.86969891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66667500 0.33335000 0.75378700 1
Na Na1 1 0.33332500 0.66665000 0.25378700 1
Ge Ge2 1 0.99999500 0.99998900 0.50089400 1
Ge Ge3 1 0.00000500 0.00001100 0.00089400 1
N N4 1 0.33332900 0.66665800 0.58995900 1
N N5 1 0.66667100 0.33334200 0.08995900 1
|
# generated using pymatgen
data_NaGeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10533258
_cell_length_b 3.10533258
_cell_length_c 10.52185600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaGeN
_chemical_formula_sum 'Na2 Ge2 N2'
_cell_volume 87.86971620
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75378700 1.0
Na Na1 1 0.33333333 0.66666667 0.25378700 1.0
Ge Ge2 1 0.00000000 0.00000000 0.50089400 1.0
Ge Ge3 1 0.00000000 0.00000000 0.00089400 1.0
N N4 1 0.33333333 0.66666667 0.58995900 1.0
N N5 1 0.66666667 0.33333333 0.08995900 1.0
|
[
[
5.666668350443853e-7,
1.7928647756891443,
2.5906177313280003
],
[
1.5526661094418877,
0.8964323878445721,
7.851545731328001
],
[
-1.5526401334601008,
2.6892810277507353,
5.251521460736001
],
[
3.105306809568823,
0.000016135782981202298,
10.512449460736
],
[
1.5526661094418877,
0.8964323878445721,
4.3143923560960005
],
[
5.666668350443853e-7,
1.7928647756891443,
9.575320356096
]
] |
[
[
3.105331652216941,
0,
8.796688632866273e-16
],
[
-1.5526649761082179,
2.689297163533716,
1.9014675388934344e-16
],
[
0,
0,
10.521856
]
] |
[
11,
11,
32,
32,
7,
7
] |
[
1,
1,
1
] | -0.256213
| 1.5043
| 0.039828
| 186
| 186
|
[
"Ge",
"N",
"Na"
] |
mp-1217961
|
mp-1217961
|
TaAu
|
# generated using pymatgen
data_TaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92797800
_cell_length_b 2.92797800
_cell_length_c 4.14480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAu
_chemical_formula_sum 'Ta1 Au1'
_cell_volume 35.53362478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92797800
_cell_length_b 2.92797800
_cell_length_c 4.14480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAu
_chemical_formula_sum 'Ta1 Au1'
_cell_volume 35.53362478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.463989,
1.463989,
2.0724015
],
[
0,
0,
0
]
] |
[
[
2.927978,
0,
1.7928694428369345e-16
],
[
-1.7928694428369345e-16,
2.927978,
1.7928694428369345e-16
],
[
0,
0,
4.144803
]
] |
[
73,
79
] |
[
1,
1,
1
] | -0.019694
| 0
| 0.011957
| 123
| 123
|
[
"Au",
"Ta"
] |
mp-33018
|
mp-33018
|
Rb3Sb
|
# generated using pymatgen
data_Rb3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34348888
_cell_length_b 6.34348888
_cell_length_c 6.34348888
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb
_chemical_formula_sum 'Rb3 Sb1'
_cell_volume 180.49681791
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Rb3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97104801
_cell_length_b 8.97104801
_cell_length_c 8.97104801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sb
_chemical_formula_sum 'Rb12 Sb4'
_cell_volume 721.98727328
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb3 1 0.00000000 0.50000000 0.50000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb6 1 0.50000000 0.00000000 0.50000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
5.493622518704096,
3.884577736254786,
9.51523332
],
[
1.8312075062346969,
1.294859245418264,
3.1717444399999994
],
[
3.662415012469396,
2.5897184908365247,
6.34348888
]
] |
[
[
5.493622518704096,
0,
3.1717444400000008
],
[
1.8312075062346986,
5.179436981673049,
3.1717444400000003
],
[
0,
0,
6.343488879999999
]
] |
[
37,
37,
37,
51
] |
[
1,
1,
1
] | -0.364039
| 0.6212
| 0.031635
| 225
| 225
|
[
"Rb",
"Sb"
] |
mp-1228188
|
mp-1228188
|
Ba4Tl13Hg3
|
# generated using pymatgen
data_Ba4Tl13Hg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86471504
_cell_length_b 6.86471504
_cell_length_c 20.17954283
_cell_angle_alpha 80.18365452
_cell_angle_beta 80.18365452
_cell_angle_gamma 45.37322125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Tl13Hg3
_chemical_formula_sum 'Ba4 Tl13 Hg3'
_cell_volume 665.13159815
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67923000 0.67923000 0.14669700 1
Ba Ba1 1 0.17763800 0.17763800 0.64822900 1
Ba Ba2 1 0.82261100 0.82261100 0.35394800 1
Ba Ba3 1 0.32215600 0.32215600 0.85187700 1
Tl Tl4 1 0.53048500 0.53048500 0.33424900 1
Tl Tl5 1 0.03079300 0.03079300 0.83288300 1
Tl Tl6 1 0.97523800 0.97523800 0.16718500 1
Tl Tl7 1 0.46886000 0.46886000 0.66755100 1
Tl Tl8 1 0.11054600 0.11054600 0.43739100 1
Tl Tl9 1 0.60578100 0.60578100 0.93732200 1
Tl Tl10 1 0.38909600 0.38909600 0.06107200 1
Tl Tl11 1 0.89431600 0.89431600 0.56280100 1
Tl Tl12 1 0.37293100 0.37293100 0.47733600 1
Tl Tl13 1 0.87409300 0.87409300 0.97594600 1
Tl Tl14 1 0.12798500 0.12798500 0.02216900 1
Tl Tl15 1 0.62475500 0.62475500 0.52361800 1
Tl Tl16 1 0.36407100 0.36407100 0.22406000 1
Hg Hg17 1 0.86577800 0.86577800 0.72526900 1
Hg Hg18 1 0.12938400 0.12938400 0.27510900 1
Hg Hg19 1 0.63425200 0.63425200 0.77528600 1
|
# generated using pymatgen
data_Ba4Tl13Hg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.66716000
_cell_length_b 5.29531000
_cell_length_c 20.17954283
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.64877155
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Tl13Hg3
_chemical_formula_sum 'Ba8 Tl26 Hg6'
_cell_volume 1330.26319547
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17923000 0.50000000 0.85330300 1.0
Ba Ba1 1 0.67763800 0.50000000 0.35177100 1.0
Ba Ba2 1 0.32261100 0.50000000 0.64605200 1.0
Ba Ba3 1 0.82215600 0.50000000 0.14812300 1.0
Ba Ba4 1 0.67923000 0.00000000 0.85330300 1.0
Ba Ba5 1 0.17763800 0.00000000 0.35177100 1.0
Ba Ba6 1 0.82261100 0.00000000 0.64605200 1.0
Ba Ba7 1 0.32215600 0.00000000 0.14812300 1.0
Tl Tl8 1 0.03048500 0.50000000 0.66575100 1.0
Tl Tl9 1 0.03079300 0.00000000 0.16711700 1.0
Tl Tl10 1 0.97523800 0.00000000 0.83281500 1.0
Tl Tl11 1 0.96886000 0.50000000 0.33244900 1.0
Tl Tl12 1 0.11054600 0.00000000 0.56260900 1.0
Tl Tl13 1 0.60578100 0.00000000 0.06267800 1.0
Tl Tl14 1 0.38909600 0.00000000 0.93892800 1.0
Tl Tl15 1 0.89431600 0.00000000 0.43719900 1.0
Tl Tl16 1 0.87293100 0.50000000 0.52266400 1.0
Tl Tl17 1 0.87409300 0.00000000 0.02405400 1.0
Tl Tl18 1 0.12798500 0.00000000 0.97783100 1.0
Tl Tl19 1 0.12475500 0.50000000 0.47638200 1.0
Tl Tl20 1 0.36407100 0.00000000 0.77594000 1.0
Tl Tl21 1 0.53048500 0.00000000 0.66575100 1.0
Tl Tl22 1 0.53079300 0.50000000 0.16711700 1.0
Tl Tl23 1 0.47523800 0.50000000 0.83281500 1.0
Tl Tl24 1 0.46886000 0.00000000 0.33244900 1.0
Tl Tl25 1 0.61054600 0.50000000 0.56260900 1.0
Tl Tl26 1 0.10578100 0.50000000 0.06267800 1.0
Tl Tl27 1 0.88909600 0.50000000 0.93892800 1.0
Tl Tl28 1 0.39431600 0.50000000 0.43719900 1.0
Tl Tl29 1 0.37293100 0.00000000 0.52266400 1.0
Tl Tl30 1 0.37409300 0.50000000 0.02405400 1.0
Tl Tl31 1 0.62798500 0.50000000 0.97783100 1.0
Tl Tl32 1 0.62475500 0.00000000 0.47638200 1.0
Tl Tl33 1 0.86407100 0.50000000 0.77594000 1.0
Hg Hg34 1 0.86577800 0.00000000 0.27473100 1.0
Hg Hg35 1 0.12938400 0.00000000 0.72489100 1.0
Hg Hg36 1 0.63425200 0.00000000 0.22471400 1.0
Hg Hg37 1 0.36577800 0.50000000 0.27473100 1.0
Hg Hg38 1 0.62938400 0.50000000 0.72489100 1.0
Hg Hg39 1 0.13425200 0.50000000 0.22471400 1.0
|
[
[
4.810922291366723,
3.107442257614755,
4.008361356601626
],
[
3.440229822220441,
6.2576426715176625,
14.363577939103429
],
[
4.320402421129232,
0.005212111869462805,
7.714108348480547
],
[
2.9590231335047665,
3.1637581844163654,
17.998966324729384
],
[
4.306745215294781,
3.797814733162859,
7.817284901581191
],
[
0.4272210466143764,
0.6626980454171176,
16.94925781205647
],
[
7.339970080306908,
5.540782620228121,
5.078877856805746
],
[
3.4546400919808806,
2.478761091711946,
14.254712188586423
],
[
1.4397533274668288,
2.1446082040037306,
9.299846072359571
],
[
5.321924010934988,
5.3447130191435255,
20.324678495681596
],
[
2.4470655223946625,
1.0093662812648956,
1.6898706916895583
],
[
6.326872719863195,
4.07277561306198,
12.73255862233125
],
[
3.9125592056468426,
4.878046896893876,
10.79525523086949
],
[
5.282801253532684,
1.7323552737406955,
20.620240509280364
],
[
2.4884490441680054,
4.533036489399757,
1.377229205319855
],
[
3.850596001715589,
1.4246774024682072,
11.263370735475357
],
[
2.0314837315282883,
0.30015484715247065,
4.829480450285243
],
[
5.91183914152732,
3.410950439391672,
15.8680267812506
],
[
1.8522192726571154,
2.927090627625655,
6.183775698082264
],
[
5.735855943675275,
6.004666856263106,
17.19753297586347
]
] |
[
[
5.2495209720679545,
0,
0.6948651248104174
],
[
2.516535874022683,
6.279652854773643,
1.1650406854236135
],
[
0,
0,
20.17679904823936
]
] |
[
56,
56,
56,
56,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
80,
80,
80
] |
[
1,
1,
1
] | -0.278408
| 0
| 0
| 8
| 8
|
[
"Ba",
"Hg",
"Tl"
] |
mp-18817
|
mp-18817
|
NiSeO4
|
# generated using pymatgen
data_NiSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96098944
_cell_length_b 4.96098944
_cell_length_c 6.37780900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.00838057
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSeO4
_chemical_formula_sum 'Ni2 Se2 O8'
_cell_volume 144.47983183
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.00000000 0.00000000 0.50000000 1
Se Se2 1 0.34838700 0.65161300 0.75000000 1
Se Se3 1 0.65161300 0.34838700 0.25000000 1
O O4 1 0.22543600 0.27427500 0.75000000 1
O O5 1 0.77456400 0.72572500 0.25000000 1
O O6 1 0.27427500 0.22543600 0.25000000 1
O O7 1 0.72572500 0.77456400 0.75000000 1
O O8 1 0.24195100 0.75804900 0.97076800 1
O O9 1 0.75804900 0.24195100 0.47076800 1
O O10 1 0.75804900 0.24195100 0.02923200 1
O O11 1 0.24195100 0.75804900 0.52923200 1
|
# generated using pymatgen
data_NiSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47570200
_cell_length_b 8.27419800
_cell_length_c 6.37780900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSeO4
_chemical_formula_sum 'Ni4 Se4 O16'
_cell_volume 288.95966353
_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 0.00000000 0.00000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Se Se4 1 0.50000000 0.15161300 0.75000000 1.0
Se Se5 1 0.50000000 0.84838700 0.25000000 1.0
Se Se6 1 0.00000000 0.65161300 0.75000000 1.0
Se Se7 1 0.00000000 0.34838700 0.25000000 1.0
O O8 1 0.24985550 0.02441950 0.75000000 1.0
O O9 1 0.75014450 0.97558050 0.25000000 1.0
O O10 1 0.24985550 0.97558050 0.25000000 1.0
O O11 1 0.75014450 0.02441950 0.75000000 1.0
O O12 1 0.50000000 0.25804900 0.97076800 1.0
O O13 1 0.50000000 0.74195100 0.47076800 1.0
O O14 1 0.50000000 0.74195100 0.02923200 1.0
O O15 1 0.50000000 0.25804900 0.52923200 1.0
O O16 1 0.74985550 0.52441950 0.75000000 1.0
O O17 1 0.25014450 0.47558050 0.25000000 1.0
O O18 1 0.74985550 0.47558050 0.25000000 1.0
O O19 1 0.25014450 0.52441950 0.75000000 1.0
O O20 1 0.00000000 0.75804900 0.97076800 1.0
O O21 1 0.00000000 0.24195100 0.47076800 1.0
O O22 1 0.00000000 0.24195100 0.02923200 1.0
O O23 1 0.00000000 0.75804900 0.52923200 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.1889045
],
[
2.5570946227306486,
1.5908504555610345,
1.5944522500000002
],
[
0.464813883606294,
2.9754808241969206,
4.78335675
],
[
0.9235367292947351,
1.029415458383514,
1.5944522499999993
],
[
2.0983717770422072,
3.5369158213744405,
4.78335675
],
[
0.5865441923154048,
1.252430511755613,
4.78335675
],
[
2.435364314021538,
3.313900768002341,
1.5944522500000005
],
[
3.2915105130218496,
1.1048284194687168,
0.18643611268799984
],
[
-0.26960200668490714,
3.4615028602892375,
3.375340612688
],
[
-0.26960200668490714,
3.4615028602892375,
6.191372887312
],
[
3.2915105130218496,
1.1048284194687168,
3.0024683873119993
]
] |
[
[
4.96098944,
0,
3.03772991914991e-16
],
[
-1.9390809336630572,
4.5663312797579545,
3.03772991914991e-16
],
[
0,
0,
6.377809
]
] |
[
28,
28,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.189071
| 2.1076
| 0
| 63
| 63
|
[
"Ni",
"Se",
"O"
] |
mp-20137
|
mp-20137
|
Dy(GePt)2
|
# generated using pymatgen
data_Dy(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82452776
_cell_length_b 5.82452776
_cell_length_c 5.82452776
_cell_angle_alpha 135.76758784
_cell_angle_beta 135.76758784
_cell_angle_gamma 64.33985339
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(GePt)2
_chemical_formula_sum 'Dy1 Ge2 Pt2'
_cell_volume 94.83169664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.62441400 0.62441400 0.00000000 1
Ge Ge2 1 0.37558600 0.37558600 0.00000000 1
Pt Pt3 1 0.75000000 0.25000000 0.50000000 1
Pt Pt4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Dy(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38571000
_cell_length_b 4.38571000
_cell_length_c 9.86060800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(GePt)2
_chemical_formula_sum 'Dy2 Ge4 Pt4'
_cell_volume 189.66339326
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.50000000 0.50000000 0.87558600 1.0
Ge Ge3 1 0.00000000 0.00000000 0.62441400 1.0
Ge Ge4 1 0.00000000 0.00000000 0.37558600 1.0
Ge Ge5 1 0.50000000 0.50000000 0.12441400 1.0
Pt Pt6 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.1180175627017768,
2.502168647889927,
-0.6127089989778253
],
[
1.273990884741389,
1.5050583647810365,
3.134917156209299
],
[
2.879511619329496,
1.0018067531677408,
1.2611040788408936
],
[
0.5124968281136693,
3.0054202595032233,
1.2611040783905798
]
] |
[
[
4.06301901493741,
0,
-1.6511598009339483
],
[
-0.6710105674942441,
4.007227012670964,
-1.6511598018345763
],
[
0,
0,
5.824527759999999
]
] |
[
66,
32,
32,
78,
78
] |
[
1,
1,
1
] | -0.792477
| 0
| 0.073882
| 139
| 139
|
[
"Dy",
"Ge",
"Pt"
] |
mp-1206278
|
mp-1206278
|
NdInCu4
|
# generated using pymatgen
data_NdInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20028389
_cell_length_b 5.20028389
_cell_length_c 5.20028389
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInCu4
_chemical_formula_sum 'Nd1 In1 Cu4'
_cell_volume 99.44115503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.25000000 0.25000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.62566900 0.62566900 0.62566900 1
Cu Cu3 1 0.62566900 0.62566900 0.12299300 1
Cu Cu4 1 0.62566900 0.12299300 0.62566900 1
Cu Cu5 1 0.12299300 0.62566900 0.62566900 1
|
# generated using pymatgen
data_NdInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35431201
_cell_length_b 7.35431201
_cell_length_c 7.35431201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInCu4
_chemical_formula_sum 'Nd4 In4 Cu16'
_cell_volume 397.76462100
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.75000000 0.25000000 0.25000000 1.0
Nd Nd1 1 0.75000000 0.75000000 0.75000000 1.0
Nd Nd2 1 0.25000000 0.25000000 0.75000000 1.0
Nd Nd3 1 0.25000000 0.75000000 0.25000000 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 0.62566900 0.87433100 0.12566900 1.0
Cu Cu9 1 0.62566900 0.12566900 0.87433100 1.0
Cu Cu10 1 0.87433100 0.87433100 0.37433100 1.0
Cu Cu11 1 0.87433100 0.12566900 0.62566900 1.0
Cu Cu12 1 0.62566900 0.37433100 0.62566900 1.0
Cu Cu13 1 0.62566900 0.62566900 0.37433100 1.0
Cu Cu14 1 0.87433100 0.37433100 0.87433100 1.0
Cu Cu15 1 0.87433100 0.62566900 0.12566900 1.0
Cu Cu16 1 0.12566900 0.87433100 0.62566900 1.0
Cu Cu17 1 0.12566900 0.12566900 0.37433100 1.0
Cu Cu18 1 0.37433100 0.87433100 0.87433100 1.0
Cu Cu19 1 0.37433100 0.12566900 0.12566900 1.0
Cu Cu20 1 0.12566900 0.37433100 0.12566900 1.0
Cu Cu21 1 0.12566900 0.62566900 0.87433100 1.0
Cu Cu22 1 0.37433100 0.37433100 0.37433100 1.0
Cu Cu23 1 0.37433100 0.62566900 0.62566900 1.0
|
[
[
4.50357795563096,
3.184510512028901,
7.800425835
],
[
0,
0,
0
],
[
4.511612338703807,
1.58941467263772,
5.20028389
],
[
3.002385303753973,
3.7237840141639067,
5.20028389
],
[
2.247771786279058,
1.58941467263772,
3.89325493765518
],
[
2.247771786279058,
1.58941467263772,
6.507312842344819
]
] |
[
[
4.503577955630961,
0,
2.6001419450000003
],
[
1.5011926518769863,
4.246014016038535,
2.6001419450000003
],
[
0,
0,
5.20028389
]
] |
[
60,
49,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.223817
| 0.1056
| 0
| 216
| 216
|
[
"Cu",
"In",
"Nd"
] |
mp-1025348
|
mp-1025348
|
TlPPd5
|
# generated using pymatgen
data_TlPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00424700
_cell_length_b 4.00424700
_cell_length_c 7.11573700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPPd5
_chemical_formula_sum 'Tl1 P1 Pd5'
_cell_volume 114.09368463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
P P1 1 0.00000000 0.00000000 0.50000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.50000000 0.00000000 0.69685800 1
Pd Pd4 1 0.00000000 0.50000000 0.69685800 1
Pd Pd5 1 0.50000000 0.00000000 0.30314200 1
Pd Pd6 1 0.00000000 0.50000000 0.30314200 1
|
# generated using pymatgen
data_TlPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00424700
_cell_length_b 4.00424700
_cell_length_c 7.11573700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPPd5
_chemical_formula_sum 'Tl1 P1 Pd5'
_cell_volume 114.09368463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1.0
P P1 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.00000000 0.69685800 1.0
Pd Pd4 1 0.00000000 0.50000000 0.69685800 1.0
Pd Pd5 1 0.50000000 0.00000000 0.30314200 1.0
Pd Pd6 1 0.00000000 0.50000000 0.30314200 1.0
|
[
[
2.0021235,
2.0021235,
2.451894135772696e-16
],
[
0,
0,
3.5578685
],
[
0,
0,
0
],
[
2.0021235,
0,
4.958658254346
],
[
-1.225947067886348e-16,
2.0021235,
4.958658254346
],
[
2.0021235,
0,
2.157078745654
],
[
-1.225947067886348e-16,
2.0021235,
2.157078745654
]
] |
[
[
4.004247,
0,
2.451894135772696e-16
],
[
-2.451894135772696e-16,
4.004247,
2.451894135772696e-16
],
[
0,
0,
7.115737
]
] |
[
81,
15,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.418607
| 0
| 0
| 123
| 123
|
[
"Tl",
"P",
"Pd"
] |
mp-1226873
|
mp-1226873
|
Ce2B4(IrRh)3
|
# generated using pymatgen
data_Ce2B4(IrRh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10181900
_cell_length_b 5.51779414
_cell_length_c 9.55129516
_cell_angle_alpha 89.98650980
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2B4(IrRh)3
_chemical_formula_sum 'Ce2 B4 Ir3 Rh3'
_cell_volume 163.47230997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99986800 0.99978800 1
Ce Ce1 1 0.00000000 0.50014300 0.50021200 1
B B2 1 0.00000000 0.99997100 0.33332200 1
B B3 1 0.00000000 0.50012800 0.83350600 1
B B4 1 0.00000000 0.49993800 0.16668600 1
B B5 1 0.00000000 0.99978800 0.66648800 1
Ir Ir6 1 0.50000000 0.00000300 0.50034600 1
Ir Ir7 1 0.50000000 0.50001300 0.99964400 1
Ir Ir8 1 0.50000000 0.24999400 0.24993300 1
Rh Rh9 1 0.50000000 0.74998400 0.75009100 1
Rh Rh10 1 0.50000000 0.74999600 0.24990400 1
Rh Rh11 1 0.50000000 0.24997400 0.75008000 1
|
# generated using pymatgen
data_Ce2B4(IrRh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51779414
_cell_length_b 3.10181900
_cell_length_c 9.55129516
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01349020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2B4(IrRh)3
_chemical_formula_sum 'Ce2 B4 Ir3 Rh3'
_cell_volume 163.47230999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74986250 0.00000000 0.75021200 1.0
Ce Ce1 1 0.25013750 0.00000000 0.24978800 1.0
B B2 1 0.74996550 0.00000000 0.41666667 1.0
B B3 1 0.25012250 0.00000000 0.91649400 1.0
B B4 1 0.25003450 0.00000000 0.58333333 1.0
B B5 1 0.74987750 0.00000000 0.08350600 1.0
Ir Ir6 1 0.74999750 0.50000000 0.24965400 1.0
Ir Ir7 1 0.25000250 0.50000000 0.75034600 1.0
Ir Ir8 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh9 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh10 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh11 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
-3.3782283872853496e-16,
5.517065638251623,
9.55056926976456
],
[
-1.6898203365864862e-16,
2.759686038069107,
4.7783222182667275
],
[
-3.3785763907456973e-16,
5.51763397103229,
3.1850641714848633
],
[
-1.6897696564709017e-16,
2.759603271159301,
7.9617115678364305
],
[
-1.6891277083401642e-16,
2.7585548903017596,
1.5927166824056231
],
[
-3.3779580933355655e-16,
5.5166242147326585,
6.367122489004093
],
[
1.5509095,
0.000016553381961173745,
4.778952332022827
],
[
1.5509094999999997,
2.7589687248507895,
9.54854449372559
],
[
1.5509095,
1.3794153900005564,
2.387508634386107
],
[
1.5509094999999997,
4.138257205589643,
7.165314883943354
],
[
1.5509094999999997,
4.138323419117488,
2.3878812273383034
],
[
1.5509095,
1.379305034120815,
7.164560228791511
]
] |
[
[
3.101819,
0,
1.8993163549422218e-16
],
[
-3.378674372302494e-16,
5.517793987057915,
0.0012991558270488638
],
[
0,
0,
9.55129516
]
] |
[
58,
58,
5,
5,
5,
5,
77,
77,
77,
45,
45,
45
] |
[
1,
1,
1
] | -0.68293
| 0
| 0.001356
| 10
| 10
|
[
"B",
"Ce",
"Ir",
"Rh"
] |
mp-30336
|
mp-30336
|
Al4W
|
# generated using pymatgen
data_Al4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30210057
_cell_length_b 9.30210057
_cell_length_c 5.24444256
_cell_angle_alpha 87.17445496
_cell_angle_beta 87.17445496
_cell_angle_gamma 147.02657255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4W
_chemical_formula_sum 'Al12 W3'
_cell_volume 243.22443976
_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
Al Al0 1 0.14528700 0.14528700 0.48779600 1
Al Al1 1 0.50312500 0.50312500 0.84957700 1
Al Al2 1 0.58254500 0.73630900 0.31443600 1
Al Al3 1 0.73630900 0.58254500 0.31443600 1
Al Al4 1 0.69510200 0.93163800 0.78632500 1
Al Al5 1 0.93163800 0.69510200 0.78632500 1
Al Al6 1 0.05848600 0.30548600 0.19206100 1
Al Al7 1 0.30548600 0.05848600 0.19206100 1
Al Al8 1 0.45059300 0.92065200 0.41635300 1
Al Al9 1 0.92065200 0.45059300 0.41635300 1
Al Al10 1 0.77303500 0.27280400 0.92626600 1
Al Al11 1 0.27280400 0.77303500 0.92626600 1
W W12 1 0.98989700 0.98989700 0.00768600 1
W W13 1 0.19201300 0.46602800 0.66902900 1
W W14 1 0.46602800 0.19201300 0.66902900 1
|
# generated using pymatgen
data_Al4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27974200
_cell_length_b 17.83930000
_cell_length_c 5.24444256
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.00306301
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4W
_chemical_formula_sum 'Al24 W6'
_cell_volume 486.44887958
_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
Al Al0 1 0.14528700 0.00000000 0.51220400 1.0
Al Al1 1 0.50312500 0.00000000 0.15042300 1.0
Al Al2 1 0.15942700 0.57688200 0.68556400 1.0
Al Al3 1 0.65942700 0.92311800 0.68556400 1.0
Al Al4 1 0.31337000 0.61826800 0.21367500 1.0
Al Al5 1 0.81337000 0.88173200 0.21367500 1.0
Al Al6 1 0.68198600 0.62350000 0.80793900 1.0
Al Al7 1 0.18198600 0.87650000 0.80793900 1.0
Al Al8 1 0.18562250 0.73502950 0.58364700 1.0
Al Al9 1 0.68562250 0.76497050 0.58364700 1.0
Al Al10 1 0.52291950 0.74988450 0.07373400 1.0
Al Al11 1 0.02291950 0.75011550 0.07373400 1.0
Al Al12 1 0.64528700 0.50000000 0.51220400 1.0
Al Al13 1 0.00312500 0.50000000 0.15042300 1.0
Al Al14 1 0.65942700 0.07688200 0.68556400 1.0
Al Al15 1 0.15942700 0.42311800 0.68556400 1.0
Al Al16 1 0.81337000 0.11826800 0.21367500 1.0
Al Al17 1 0.31337000 0.38173200 0.21367500 1.0
Al Al18 1 0.18198600 0.12350000 0.80793900 1.0
Al Al19 1 0.68198600 0.37650000 0.80793900 1.0
Al Al20 1 0.68562250 0.23502950 0.58364700 1.0
Al Al21 1 0.18562250 0.26497050 0.58364700 1.0
Al Al22 1 0.02291950 0.24988450 0.07373400 1.0
Al Al23 1 0.52291950 0.25011550 0.07373400 1.0
W W24 1 0.98989700 0.00000000 0.99231400 1.0
W W25 1 0.82902050 0.63700750 0.33097100 1.0
W W26 1 0.32902050 0.86299250 0.33097100 1.0
W W27 1 0.48989700 0.50000000 0.99231400 1.0
W W28 1 0.32902050 0.13700750 0.33097100 1.0
W W29 1 0.82902050 0.36299250 0.33097100 1.0
|
[
[
3.4045591069669268,
4.266536531383511,
1.4130801199234346
],
[
1.2074176273045214,
2.4802891017583466,
0.783382684042621
],
[
3.813653830639886,
1.3162866184286992,
2.0026661781200197
],
[
3.9434706984546946,
2.083842187621697,
8.674503238654614
],
[
1.176959231281399,
0.3412478461874801,
2.3579524961705216
],
[
1.3766572272066055,
1.5219827653794544,
7.613904361175146
],
[
4.818389070910453,
3.4668588784273644,
3.547119130405387
],
[
5.026921408455377,
4.699827750144217,
8.62407540890702
],
[
3.1241722804893715,
0.3960875062064327,
4.642314929083178
],
[
3.521024515525927,
2.7425171210661596,
5.903658007109768
],
[
1.000166449187563,
3.6300001280850567,
5.757560491430595
],
[
0.577841187072443,
1.1329586233571485,
5.012335039165498
],
[
5.206336457417773,
0.050431921096984626,
9.573776617294726
],
[
2.1844596200880546,
2.6654690460258776,
3.4345584113150576
],
[
2.415799654389157,
4.033290768226257,
8.049400224088638
]
] |
[
[
5.238066674288434,
0,
0.25852520350687586
],
[
0.8442604758903788,
4.991776808570258,
1.498353805998503
],
[
0,
0,
9.302100570000002
]
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
74,
74,
74
] |
[
1,
1,
1
] | -0.15255
| 0
| 0.001787
| 8
| 8
|
[
"Al",
"W"
] |
mp-1210617
|
mp-1210617
|
MgTlCl3
|
# generated using pymatgen
data_MgTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07139200
_cell_length_b 7.16081700
_cell_length_c 10.10526500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTlCl3
_chemical_formula_sum 'Mg4 Tl4 Cl12'
_cell_volume 511.69973839
_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
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1
Tl Tl4 1 0.01699800 0.44883100 0.25000000 1
Tl Tl5 1 0.98300200 0.55116900 0.75000000 1
Tl Tl6 1 0.51699800 0.05116900 0.75000000 1
Tl Tl7 1 0.48300200 0.94883100 0.25000000 1
Cl Cl8 1 0.28212000 0.21788100 0.02537000 1
Cl Cl9 1 0.71788000 0.78211900 0.97463000 1
Cl Cl10 1 0.78212000 0.28211900 0.97463000 1
Cl Cl11 1 0.71788000 0.78211900 0.52537000 1
Cl Cl12 1 0.21788000 0.71788100 0.02537000 1
Cl Cl13 1 0.28212000 0.21788100 0.47463000 1
Cl Cl14 1 0.21788000 0.71788100 0.47463000 1
Cl Cl15 1 0.78212000 0.28211900 0.52537000 1
Cl Cl16 1 0.55089600 0.50086700 0.25000000 1
Cl Cl17 1 0.44910400 0.49913300 0.75000000 1
Cl Cl18 1 0.05089600 0.99913300 0.75000000 1
Cl Cl19 1 0.94910400 0.00086700 0.25000000 1
|
# generated using pymatgen
data_MgTlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07139200
_cell_length_b 7.16081700
_cell_length_c 10.10526500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTlCl3
_chemical_formula_sum 'Mg4 Tl4 Cl12'
_cell_volume 511.69973839
_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 0.50000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl4 1 0.01699800 0.44883100 0.25000000 1.0
Tl Tl5 1 0.98300200 0.55116900 0.75000000 1.0
Tl Tl6 1 0.51699800 0.05116900 0.75000000 1.0
Tl Tl7 1 0.48300200 0.94883100 0.25000000 1.0
Cl Cl8 1 0.28212000 0.21788100 0.02537000 1.0
Cl Cl9 1 0.71788000 0.78211900 0.97463000 1.0
Cl Cl10 1 0.78212000 0.28211900 0.97463000 1.0
Cl Cl11 1 0.71788000 0.78211900 0.52537000 1.0
Cl Cl12 1 0.21788000 0.71788100 0.02537000 1.0
Cl Cl13 1 0.28212000 0.21788100 0.47463000 1.0
Cl Cl14 1 0.21788000 0.71788100 0.47463000 1.0
Cl Cl15 1 0.78212000 0.28211900 0.52537000 1.0
Cl Cl16 1 0.55089600 0.50086700 0.25000000 1.0
Cl Cl17 1 0.44910400 0.49913300 0.75000000 1.0
Cl Cl18 1 0.05089600 0.99913300 0.75000000 1.0
Cl Cl19 1 0.94910400 0.00086700 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.535696,
3.5804085,
4.3573572991615383e-16
],
[
0,
0,
5.0526325
],
[
3.535696,
3.5804085,
5.0526325
],
[
0.1201995212159998,
3.2139966549269996,
2.52631625
],
[
6.951192478784001,
3.946820345073,
7.57894875
],
[
3.655895521216,
0.366411845073,
7.5789487499999995
],
[
3.4154964787839996,
6.7944051549269995,
2.5263162500000003
],
[
1.99498111104,
1.5602059687769998,
0.2563705730500002
],
[
5.07641088896,
5.600611031223,
9.84889442695
],
[
5.53067711104,
2.020202531223,
9.84889442695
],
[
5.07641088896,
5.600611031223,
5.30900307305
],
[
1.5407148889599998,
5.140614468777,
0.2563705730500004
],
[
1.99498111104,
1.5602059687769998,
4.79626192695
],
[
1.5407148889599998,
5.140614468777,
4.79626192695
],
[
5.53067711104,
2.020202531223,
5.30900307305
],
[
3.8956015672320006,
3.5866169283389997,
2.5263162500000003
],
[
3.175790432768,
3.5742000716609996,
7.5789487499999995
],
[
0.35990556723199957,
7.154608571661,
7.57894875
],
[
6.711486432768,
0.006208428339,
2.5263162500000003
]
] |
[
[
7.071392,
0,
4.3299787891581006e-16
],
[
-4.384735809164976e-16,
7.160817,
4.384735809164976e-16
],
[
0,
0,
10.105265
]
] |
[
12,
12,
12,
12,
81,
81,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.870611
| 4.4363
| 0.018263
| 62
| 62
|
[
"Cl",
"Mg",
"Tl"
] |
mp-1186587
|
mp-1186587
|
PmHo3
|
# generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02580500
_cell_length_b 5.02580500
_cell_length_c 5.02580500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHo3
_chemical_formula_sum 'Pm1 Ho3'
_cell_volume 126.94538065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.00000000 1
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1
Ho Ho3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02580500
_cell_length_b 5.02580500
_cell_length_c 5.02580500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHo3
_chemical_formula_sum 'Pm1 Ho3'
_cell_volume 126.94538065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ho Ho1 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.5129025,
2.5129025,
3.077418003194382e-16
],
[
2.5129025,
0,
2.5129025
],
[
-1.538709001597191e-16,
2.5129025,
2.5129025
]
] |
[
[
5.025805,
0,
3.077418003194382e-16
],
[
-3.077418003194382e-16,
5.025805,
3.077418003194382e-16
],
[
0,
0,
5.025805
]
] |
[
61,
67,
67,
67
] |
[
1,
1,
1
] | 0.02125
| 0
| 0.02125
| 221
| 221
|
[
"Ho",
"Pm"
] |
mp-1023509
|
mp-1023509
|
Mg15Si
|
# generated using pymatgen
data_Mg15Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31760439
_cell_length_b 6.31760439
_cell_length_c 10.23417600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000404
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg15Si
_chemical_formula_sum 'Mg15 Si1'
_cell_volume 353.74340215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.50000000 1
Mg Mg1 1 0.16505500 0.33011000 0.00000000 1
Mg Mg2 1 0.16718400 0.33436900 0.50000000 1
Mg Mg3 1 0.16505500 0.83494500 0.00000000 1
Mg Mg4 1 0.16718400 0.83281600 0.50000000 1
Mg Mg5 1 0.66989000 0.83494500 0.00000000 1
Mg Mg6 1 0.66563100 0.83281600 0.50000000 1
Mg Mg7 1 0.99609600 0.49804800 0.24459000 1
Mg Mg8 1 0.99609600 0.49804800 0.75541000 1
Mg Mg9 1 0.50195200 0.49804800 0.24459000 1
Mg Mg10 1 0.50195200 0.49804800 0.75541000 1
Mg Mg11 1 0.50195200 0.00390400 0.24459000 1
Mg Mg12 1 0.50195200 0.00390400 0.75541000 1
Mg Mg13 1 0.00000000 0.00000000 0.25054600 1
Mg Mg14 1 0.00000000 0.00000000 0.74945400 1
Si Si15 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_Mg15Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31760439
_cell_length_b 6.31760439
_cell_length_c 10.23417600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg15Si
_chemical_formula_sum 'Mg15 Si1'
_cell_volume 353.74341706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.50000000 1.0
Mg Mg1 1 0.16505500 0.33011000 0.00000000 1.0
Mg Mg2 1 0.16718450 0.33436900 0.50000000 1.0
Mg Mg3 1 0.16505500 0.83494500 0.00000000 1.0
Mg Mg4 1 0.16718450 0.83281550 0.50000000 1.0
Mg Mg5 1 0.66989000 0.83494500 0.00000000 1.0
Mg Mg6 1 0.66563100 0.83281550 0.50000000 1.0
Mg Mg7 1 0.99609600 0.49804800 0.24459000 1.0
Mg Mg8 1 0.99609600 0.49804800 0.75541000 1.0
Mg Mg9 1 0.50195200 0.49804800 0.24459000 1.0
Mg Mg10 1 0.50195200 0.49804800 0.75541000 1.0
Mg Mg11 1 0.50195200 0.00390400 0.24459000 1.0
Mg Mg12 1 0.50195200 0.00390400 0.75541000 1.0
Mg Mg13 1 0.00000000 0.00000000 0.25054600 1.0
Mg Mg14 1 0.00000000 0.00000000 0.74945400 1.0
Si Si15 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
-2.0101551535984864e-15,
3.647470669443811,
5.117088000000001
],
[
4.753475810843807,
0.9030499070175724,
1.5580940806907713e-15
],
[
4.733297383654335,
0.9147035758064452,
5.117088000000002
],
[
3.158802002109072,
3.665106190130571,
1.753385310171259e-15
],
[
3.158802002109073,
3.6418097949648334,
5.117088000000002
],
[
1.564128193374338,
0.9030499070175732,
6.546254314460623e-16
],
[
1.584306620563811,
0.9147035758064457,
5.117088000000001
],
[
-1.5609030565301882,
2.74628279620299,
7.730998892160001
],
[
-1.5609030565301882,
2.74628279620299,
2.50317710784
],
[
-2.1034808592503225e-15,
5.449846415925453,
7.7309988921600015
],
[
-2.1034808592503225e-15,
5.449846415925453,
2.503177107840001
],
[
1.5609030565301842,
2.74628279620299,
7.7309988921600015
],
[
1.5609030565301842,
2.74628279620299,
2.503177107840001
],
[
0,
0,
7.670044139904
],
[
0,
0,
2.5641318600960004
],
[
-2.0101551535984864e-15,
3.647470669443811,
8.544383202470014e-16
]
] |
[
[
6.317604004218148,
0,
1.7896315612917274e-15
],
[
-3.1588020021090757,
5.471206004165715,
3.8684169972463837e-16
],
[
0,
0,
10.234176
]
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14
] |
[
1,
1,
1
] | 0.030404
| 0
| 0.072409
| 187
| 187
|
[
"Mg",
"Si"
] |
mp-510557
|
mp-510557
|
CsN3
|
# generated using pymatgen
data_CsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25028808
_cell_length_b 6.25028808
_cell_length_c 6.25028808
_cell_angle_alpha 115.30323896
_cell_angle_beta 115.30323896
_cell_angle_gamma 98.34782191
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsN3
_chemical_formula_sum 'Cs2 N6'
_cell_volume 182.80852981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.00000000 1
Cs Cs1 1 0.25000000 0.25000000 0.00000000 1
N N2 1 0.50000000 0.00000000 0.50000000 1
N N3 1 0.37417800 0.12582200 0.50000000 1
N N4 1 0.12582200 0.62582200 0.75164400 1
N N5 1 0.87417800 0.37417800 0.24835600 1
N N6 1 0.62582200 0.87417800 0.50000000 1
N N7 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CsN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68863200
_cell_length_b 6.68863200
_cell_length_c 8.17244200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsN3
_chemical_formula_sum 'Cs4 N12'
_cell_volume 365.61705971
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.25000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.75000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.75000000 1.0
Cs Cs3 1 0.50000000 0.50000000 0.25000000 1.0
N N4 1 0.50000000 0.00000000 0.00000000 1.0
N N5 1 0.37417800 0.12582200 0.00000000 1.0
N N6 1 0.12582200 0.62582200 0.00000000 1.0
N N7 1 0.37417800 0.87417800 0.50000000 1.0
N N8 1 0.12582200 0.37417800 0.50000000 1.0
N N9 1 0.00000000 0.50000000 0.00000000 1.0
N N10 1 0.00000000 0.50000000 0.50000000 1.0
N N11 1 0.87417800 0.62582200 0.50000000 1.0
N N12 1 0.62582200 0.12582200 0.50000000 1.0
N N13 1 0.87417800 0.37417800 0.00000000 1.0
N N14 1 0.62582200 0.87417800 0.00000000 1.0
N N15 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
3.1126758182960677,
3.8820503986463404,
1.3357145982690313
],
[
4.804642189526125,
1.2940167995487801,
-1.3357145981163436
],
[
1.1333463163405202,
2.5880335990975603,
-1.789429441769141
],
[
0.7075731308187039,
3.2392967261088668,
3.56026027332254
],
[
-1.554792841269741,
4.524804071183814,
0.8819997545970218
],
[
3.8214854739507804,
0.6512631270113064,
1.7894294418646965
],
[
1.5591195018623363,
1.9367704720862535,
-0.8888310768608222
],
[
2.8253126875705767,
5.090995475160145e-17,
1.7894294418454844
]
] |
[
[
5.6506253751411535,
0,
-2.671429196309031
],
[
-3.383932742460113,
5.1760671981951205,
-0.9074296872292508
],
[
0,
0,
6.25028808
]
] |
[
55,
55,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.418123
| 4.261
| 0
| 140
| 140
|
[
"Cs",
"N"
] |
mp-975789
|
mp-975789
|
PrTmMg2
|
# generated using pymatgen
data_PrTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41701777
_cell_length_b 5.41701777
_cell_length_c 5.41701777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTmMg2
_chemical_formula_sum 'Pr1 Tm1 Mg2'
_cell_volume 112.39986336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66082000
_cell_length_b 7.66082000
_cell_length_c 7.66082000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTmMg2
_chemical_formula_sum 'Pr4 Tm4 Mg8'
_cell_volume 449.59945307
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.127516667714486,
2.2114882440148675,
5.417017769999998
],
[
0,
0,
0
],
[
4.691275001571729,
3.317232366022302,
8.125526655
],
[
1.563758333857243,
1.105744122007434,
2.7085088849999996
]
] |
[
[
4.6912750015717295,
0,
2.7085088849999996
],
[
1.5637583338572423,
4.422976488029736,
2.7085088849999996
],
[
0,
0,
5.41701777
]
] |
[
59,
69,
12,
12
] |
[
1,
1,
1
] | -0.087517
| 0
| 0.003703
| 225
| 225
|
[
"Mg",
"Pr",
"Tm"
] |
mp-15206
|
mp-15206
|
Ho2Si5Ni3
|
# generated using pymatgen
data_Ho2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84993717
_cell_length_b 7.84993717
_cell_length_c 7.84993717
_cell_angle_alpha 137.93990181
_cell_angle_beta 104.87580244
_cell_angle_gamma 90.04771584
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Si5Ni3
_chemical_formula_sum 'Ho4 Si10 Ni6'
_cell_volume 299.18825701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10493300 0.86860700 0.23632700 1
Ho Ho1 1 0.89506700 0.13139300 0.76367300 1
Ho Ho2 1 0.36772000 0.63139300 0.73632700 1
Ho Ho3 1 0.63228000 0.36860700 0.26367300 1
Si Si4 1 0.00000000 0.75000000 0.75000000 1
Si Si5 1 0.00000000 0.25000000 0.25000000 1
Si Si6 1 0.26702200 0.01702200 0.75000000 1
Si Si7 1 0.73297800 0.48297800 0.75000000 1
Si Si8 1 0.73297800 0.98297800 0.25000000 1
Si Si9 1 0.26702200 0.51702200 0.25000000 1
Si Si10 1 0.76025900 0.60716400 0.15309500 1
Si Si11 1 0.45407000 0.10716400 0.34690500 1
Si Si12 1 0.54593000 0.89283600 0.65309500 1
Si Si13 1 0.23974100 0.39283600 0.84690500 1
Ni Ni14 1 0.24702600 0.13458200 0.11244400 1
Ni Ni15 1 0.50000000 0.25000000 0.75000000 1
Ni Ni16 1 0.02213800 0.63458200 0.38755600 1
Ni Ni17 1 0.97786200 0.36541800 0.61244400 1
Ni Ni18 1 0.75297400 0.86541800 0.88755600 1
Ni Ni19 1 0.50000000 0.75000000 0.25000000 1
|
# generated using pymatgen
data_Ho2Si5Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63401800
_cell_length_b 9.57097200
_cell_length_c 11.09686400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Si5Ni3
_chemical_formula_sum 'Ho8 Si20 Ni12'
_cell_volume 598.37651330
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.23632700 0.86860700 1.0
Ho Ho1 1 0.00000000 0.76367300 0.13139300 1.0
Ho Ho2 1 0.50000000 0.23632700 0.13139300 1.0
Ho Ho3 1 0.50000000 0.76367300 0.86860700 1.0
Ho Ho4 1 0.50000000 0.73632700 0.36860700 1.0
Ho Ho5 1 0.50000000 0.26367300 0.63139300 1.0
Ho Ho6 1 0.00000000 0.73632700 0.63139300 1.0
Ho Ho7 1 0.00000000 0.26367300 0.36860700 1.0
Si Si8 1 0.75000000 0.00000000 0.00000000 1.0
Si Si9 1 0.25000000 0.00000000 0.00000000 1.0
Si Si10 1 0.25000000 0.50000000 0.76702250 1.0
Si Si11 1 0.25000000 0.50000000 0.23297750 1.0
Si Si12 1 0.75000000 0.50000000 0.23297750 1.0
Si Si13 1 0.75000000 0.50000000 0.76702250 1.0
Si Si14 1 0.50000000 0.65309550 0.10716450 1.0
Si Si15 1 0.00000000 0.34690450 0.10716450 1.0
Si Si16 1 0.00000000 0.65309550 0.89283550 1.0
Si Si17 1 0.50000000 0.34690450 0.89283550 1.0
Si Si18 1 0.25000000 0.50000000 0.50000000 1.0
Si Si19 1 0.75000000 0.50000000 0.50000000 1.0
Si Si20 1 0.75000000 0.00000000 0.26702250 1.0
Si Si21 1 0.75000000 0.00000000 0.73297750 1.0
Si Si22 1 0.25000000 0.00000000 0.73297750 1.0
Si Si23 1 0.25000000 0.00000000 0.26702250 1.0
Si Si24 1 0.00000000 0.15309550 0.60716450 1.0
Si Si25 1 0.50000000 0.84690450 0.60716450 1.0
Si Si26 1 0.50000000 0.15309550 0.39283550 1.0
Si Si27 1 0.00000000 0.84690450 0.39283550 1.0
Ni Ni28 1 0.50000000 0.61244450 0.63458250 1.0
Ni Ni29 1 0.25000000 0.50000000 0.00000000 1.0
Ni Ni30 1 0.00000000 0.38755550 0.63458250 1.0
Ni Ni31 1 0.00000000 0.61244450 0.36541750 1.0
Ni Ni32 1 0.50000000 0.38755550 0.36541750 1.0
Ni Ni33 1 0.75000000 0.50000000 0.00000000 1.0
Ni Ni34 1 0.00000000 0.11244450 0.13458250 1.0
Ni Ni35 1 0.75000000 0.00000000 0.50000000 1.0
Ni Ni36 1 0.50000000 0.88755550 0.13458250 1.0
Ni Ni37 1 0.50000000 0.11244450 0.86541750 1.0
Ni Ni38 1 0.00000000 0.88755550 0.86541750 1.0
Ni Ni39 1 0.25000000 0.00000000 0.50000000 1.0
|
[
[
5.39266158990896,
2.665097775369606,
9.52343171849727
],
[
2.1093173304582247,
4.582530244236631,
2.3635875086242883
],
[
3.5557285531612357,
0.7605225986093608,
6.451385374325204
],
[
3.9462503672059492,
6.487105420996876,
5.435633852796353
],
[
1.3146873247163717,
3.203103684989543e-16,
0.5054524340463749
],
[
3.944061974149115,
4.907244937122948e-18,
1.516357302139123
],
[
4.363127041507103,
5.3123518905549405,
8.27630163566943
],
[
5.768226528292825,
1.9352761290512965,
4.621622459544876
],
[
3.1388518788600823,
1.9352761290512965,
3.6107175914521266
],
[
1.73375239207436,
5.3123518905549405,
7.265396767576681
],
[
4.417571849792409,
3.9567048123716524,
4.209721507179234
],
[
1.1013479813013582,
1.7375535890484188,
4.985326841085962
],
[
6.400630939065828,
5.510074430557818,
6.901692386035595
],
[
3.084407070574777,
3.290923207234584,
7.677297719942322
],
[
2.9013020022808087,
7.087180030508194,
8.153556010857004
],
[
5.0656767848999635,
3.623814009803118,
6.448962047607152
],
[
5.026201228593278,
5.457275460434987,
10.476606987520183
],
[
2.475777691773907,
1.7903525591712497,
1.4104122396013707
],
[
4.600676918086377,
0.16044798909804225,
3.7334632162645525
],
[
2.436302135467221,
3.6238140098031186,
5.438057179514404
]
] |
[
[
5.258749298865487,
0,
2.021809736185497
],
[
2.2432296215016985,
7.247628019606237,
2.0152723209490873
],
[
0,
0,
7.849937169986973
]
] |
[
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.752205
| 0
| 0.006294
| 72
| 72
|
[
"Ho",
"Ni",
"Si"
] |
mp-7541
|
mp-7541
|
SnP3
|
# generated using pymatgen
data_SnP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60695610
_cell_length_b 5.60695610
_cell_length_c 5.60695501
_cell_angle_alpha 83.85152475
_cell_angle_beta 83.85152475
_cell_angle_gamma 83.85152679
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP3
_chemical_formula_sum 'Sn2 P6'
_cell_volume 173.43176317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.74271300 0.74271300 0.74271300 1
Sn Sn1 1 0.25728700 0.25728700 0.25728700 1
P P2 1 0.20080400 0.74663700 0.20080400 1
P P3 1 0.20080400 0.20080400 0.74663700 1
P P4 1 0.74663700 0.20080400 0.20080400 1
P P5 1 0.79919600 0.25336300 0.79919600 1
P P6 1 0.79919600 0.79919600 0.25336300 1
P P7 1 0.25336300 0.79919600 0.79919600 1
|
# generated using pymatgen
data_SnP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49276756
_cell_length_b 7.49276756
_cell_length_c 10.70125614
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP3
_chemical_formula_sum 'Sn6 P18'
_cell_volume 520.29531071
_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
Sn Sn0 1 0.33333333 0.66666667 0.40937967 1.0
Sn Sn1 1 0.33333333 0.66666667 0.92395367 1.0
Sn Sn2 1 0.00000000 0.00000000 0.74271300 1.0
Sn Sn3 1 0.00000000 0.00000000 0.25728700 1.0
Sn Sn4 1 0.66666667 0.33333333 0.07604633 1.0
Sn Sn5 1 0.66666667 0.33333333 0.59062033 1.0
P P6 1 0.15138900 0.84861100 0.04941500 1.0
P P7 1 0.15138900 0.30277800 0.04941500 1.0
P P8 1 0.69722200 0.84861100 0.04941500 1.0
P P9 1 0.51527767 0.48472233 0.28391833 1.0
P P10 1 0.51527767 0.03055533 0.28391833 1.0
P P11 1 0.96944467 0.48472233 0.28391833 1.0
P P12 1 0.81805567 0.18194433 0.38274833 1.0
P P13 1 0.81805567 0.63611133 0.38274833 1.0
P P14 1 0.36388867 0.18194433 0.38274833 1.0
P P15 1 0.18194433 0.81805567 0.61725167 1.0
P P16 1 0.18194433 0.36388867 0.61725167 1.0
P P17 1 0.63611133 0.81805567 0.61725167 1.0
P P18 1 0.48472233 0.51527767 0.71608167 1.0
P P19 1 0.48472233 0.96944467 0.71608167 1.0
P P20 1 0.03055533 0.51527767 0.71608167 1.0
P P21 1 0.84861100 0.15138900 0.95058500 1.0
P P22 1 0.84861100 0.69722200 0.95058500 1.0
P P23 1 0.30277800 0.15138900 0.95058500 1.0
|
[
[
1.5730577292477284,
1.42757083992032,
1.7516161712718503
],
[
4.54096174801979,
4.120983264718934,
5.056408218891081
],
[
1.8434429861089952,
4.434382246211273,
5.1131542090294175
],
[
4.8862999101542925,
4.434382246211273,
2.380484786547323
],
[
4.591923240864227,
1.4057983136137153,
5.1131542090294175
],
[
4.270576491158523,
1.1141718584279794,
1.6948701811335134
],
[
1.2277195671132264,
1.1141718584279794,
4.427539603615607
],
[
1.5220962364032917,
4.142755791025539,
1.694870181133513
]
] |
[
[
5.574703112573436,
0,
0.6005346900814654
],
[
0.5393163646940823,
5.548554104639254,
0.6005346900814653
],
[
0,
0,
5.60695501
]
] |
[
50,
50,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.005363
| 0
| 0.013244
| 166
| 166
|
[
"Sn",
"P"
] |
mp-21500
|
mp-21500
|
Yb2InCu2
|
# generated using pymatgen
data_Yb2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51486100
_cell_length_b 7.51486100
_cell_length_c 3.73790000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2InCu2
_chemical_formula_sum 'Yb4 In2 Cu4'
_cell_volume 211.09093449
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.67691000 0.17691000 0.50000000 1
Yb Yb1 1 0.17691000 0.32309000 0.50000000 1
Yb Yb2 1 0.82309000 0.67691000 0.50000000 1
Yb Yb3 1 0.32309000 0.82309000 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.11700100 0.61700100 0.00000000 1
Cu Cu7 1 0.61700100 0.88299900 0.00000000 1
Cu Cu8 1 0.38299900 0.11700100 0.00000000 1
Cu Cu9 1 0.88299900 0.38299900 0.00000000 1
|
# generated using pymatgen
data_Yb2InCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51486100
_cell_length_b 7.51486100
_cell_length_c 3.73790000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2InCu2
_chemical_formula_sum 'Yb4 In2 Cu4'
_cell_volume 211.09093449
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.17691000 0.67691000 0.50000000 1.0
Yb Yb1 1 0.32309000 0.17691000 0.50000000 1.0
Yb Yb2 1 0.67691000 0.82309000 0.50000000 1.0
Yb Yb3 1 0.82309000 0.32309000 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
Cu Cu6 1 0.61700100 0.11700100 0.00000000 1.0
Cu Cu7 1 0.88299900 0.61700100 0.00000000 1.0
Cu Cu8 1 0.11700100 0.38299900 0.00000000 1.0
Cu Cu9 1 0.38299900 0.88299900 0.00000000 1.0
|
[
[
1.8689499999999997,
5.086884559509999,
1.3294540595100002
],
[
1.8689499999999997,
1.32945405951,
2.4279764404899997
],
[
1.8689499999999992,
6.18540694049,
5.08688455951
],
[
1.8689499999999994,
2.4279764404899993,
6.18540694049
],
[
0,
0,
0
],
[
-2.3007626174218187e-16,
3.7574305,
3.7574305000000003
],
[
-5.383830540019404e-17,
0.8792462518609998,
4.636676751860999
],
[
3.7378999999999993,
4.636676751860999,
6.635614748139
],
[
-1.762379563419878e-16,
2.878184248138999,
0.8792462518610001
],
[
3.7378999999999993,
6.635614748139,
2.878184248139
]
] |
[
[
3.7379,
0,
2.2888036352664455e-16
],
[
-4.601525234843638e-16,
7.514861,
4.601525234843638e-16
],
[
0,
0,
7.514861
]
] |
[
70,
70,
70,
70,
49,
49,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.365234
| 0
| 0.009264
| 127
| 127
|
[
"Cu",
"In",
"Yb"
] |
mp-756312
|
mp-756312
|
Li4MgNi3O8
|
# generated using pymatgen
data_Li4MgNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82465440
_cell_length_b 5.82465440
_cell_length_c 5.82465379
_cell_angle_alpha 59.49600628
_cell_angle_beta 59.49600628
_cell_angle_gamma 59.49599731
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MgNi3O8
_chemical_formula_sum 'Li4 Mg1 Ni3 O8'
_cell_volume 138.13018239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.00000000 1
Li Li3 1 0.50000000 0.00000000 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.74810000 0.74810000 0.22154300 1
O O9 1 0.25190000 0.25190000 0.77845700 1
O O10 1 0.77845700 0.25190000 0.25190000 1
O O11 1 0.22154300 0.74810000 0.74810000 1
O O12 1 0.75262100 0.75262100 0.75262100 1
O O13 1 0.24737900 0.24737900 0.24737900 1
O O14 1 0.74810000 0.22154300 0.74810000 1
O O15 1 0.25190000 0.77845700 0.25190000 1
|
# generated using pymatgen
data_Li4MgNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78022624
_cell_length_b 5.78022624
_cell_length_c 14.32153342
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4MgNi3O8
_chemical_formula_sum 'Li12 Mg3 Ni9 O24'
_cell_volume 414.39053521
_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 0.50000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.00000000 0.00000000 0.00000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Li Li4 1 0.16666667 0.33333333 0.33333333 1.0
Li Li5 1 0.66666667 0.83333333 0.33333333 1.0
Li Li6 1 0.66666667 0.33333333 0.33333333 1.0
Li Li7 1 0.16666667 0.83333333 0.33333333 1.0
Li Li8 1 0.83333333 0.66666667 0.66666667 1.0
Li Li9 1 0.33333333 0.16666667 0.66666667 1.0
Li Li10 1 0.33333333 0.66666667 0.66666667 1.0
Li Li11 1 0.83333333 0.16666667 0.66666667 1.0
Mg Mg12 1 0.66666667 0.33333333 0.83333333 1.0
Mg Mg13 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg14 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni15 1 0.16666667 0.33333333 0.83333333 1.0
Ni Ni16 1 0.66666667 0.83333333 0.83333333 1.0
Ni Ni17 1 0.16666667 0.83333333 0.83333333 1.0
Ni Ni18 1 0.83333333 0.66666667 0.16666667 1.0
Ni Ni19 1 0.33333333 0.16666667 0.16666667 1.0
Ni Ni20 1 0.83333333 0.16666667 0.16666667 1.0
Ni Ni21 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni22 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni23 1 0.50000000 0.50000000 0.50000000 1.0
O O24 1 0.84218567 0.68437133 0.90591433 1.0
O O25 1 0.49114767 0.98229533 0.76075233 1.0
O O26 1 0.01770467 0.50885233 0.76075233 1.0
O O27 1 0.31562867 0.15781433 0.90591433 1.0
O O28 1 0.00000000 0.00000000 0.75262100 1.0
O O29 1 0.33333333 0.66666667 0.91404567 1.0
O O30 1 0.84218567 0.15781433 0.90591433 1.0
O O31 1 0.49114767 0.50885233 0.76075233 1.0
O O32 1 0.50885233 0.01770467 0.23924767 1.0
O O33 1 0.15781433 0.31562867 0.09408567 1.0
O O34 1 0.68437133 0.84218567 0.09408567 1.0
O O35 1 0.98229533 0.49114767 0.23924767 1.0
O O36 1 0.66666667 0.33333333 0.08595433 1.0
O O37 1 0.00000000 0.00000000 0.24737900 1.0
O O38 1 0.50885233 0.49114767 0.23924767 1.0
O O39 1 0.15781433 0.84218567 0.09408567 1.0
O O40 1 0.17551900 0.35103800 0.57258100 1.0
O O41 1 0.82448100 0.64896200 0.42741900 1.0
O O42 1 0.35103800 0.17551900 0.42741900 1.0
O O43 1 0.64896200 0.82448100 0.57258100 1.0
O O44 1 0.33333333 0.66666667 0.41928767 1.0
O O45 1 0.66666667 0.33333333 0.58071233 1.0
O O46 1 0.17551900 0.82448100 0.57258100 1.0
O O47 1 0.82448100 0.17551900 0.42741900 1.0
|
[
[
3.35408898916553,
2.3627390281426766,
2.868068417472351
],
[
4.198934974236255,
4.725478056285354,
4.3021026262085265
],
[
0,
0,
0
],
[
0.8448459850707245,
2.3627390281426766,
1.4340342087361753
],
[
3.35408898916553,
2.3627390281426766,
5.780395312472351
],
[
0,
0,
2.912326895
],
[
0.8448459850707245,
2.3627390281426766,
4.346361103736175
],
[
4.198934974236255,
4.725478056285354,
7.214429521208526
],
[
5.018387945589466,
3.5351301339070726,
5.935253271026161
],
[
1.689790032741594,
1.1903479223782805,
5.62553735391854
],
[
2.579509167463365,
3.6785814712617273,
7.135738855617529
],
[
4.128668810867695,
1.046896585023626,
4.4250517693271725
],
[
5.048715618229501,
3.5564940201995388,
8.639828130602147
],
[
1.6594623601015592,
1.1689840360858144,
2.920962494342555
],
[
2.375869008575169,
3.5351301339070726,
4.4250517693271725
],
[
4.332308969755891,
1.1903479223782807,
7.13573885561753
]
] |
[
[
5.018486008189611,
0,
2.868068417472351
],
[
1.6896919701414492,
4.725478056285354,
2.868068417472351
],
[
0,
0,
5.82465379
]
] |
[
3,
3,
3,
3,
12,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.706992
| 0
| 0.019075
| 166
| 166
|
[
"Li",
"Mg",
"Ni",
"O"
] |
mp-1222521
|
mp-1222521
|
LuUTe6
|
# generated using pymatgen
data_LuUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.91550742
_cell_length_b 12.91550742
_cell_length_c 4.35239800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.64246426
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuUTe6
_chemical_formula_sum 'Lu1 U1 Te6'
_cell_volume 240.64966873
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83196000 0.16804000 0.00000000 1
U U1 1 0.16769000 0.83231000 0.50000000 1
Te Te2 1 0.42571300 0.57428700 0.00000000 1
Te Te3 1 0.57433300 0.42566700 0.50000000 1
Te Te4 1 0.70569400 0.29430600 0.00000000 1
Te Te5 1 0.29405000 0.70595000 0.50000000 1
Te Te6 1 0.07441600 0.92558400 0.00000000 1
Te Te7 1 0.92614500 0.07385500 0.50000000 1
|
# generated using pymatgen
data_LuUTe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34281600
_cell_length_b 25.46333201
_cell_length_c 4.35239800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuUTe6
_chemical_formula_sum 'Lu2 U2 Te12'
_cell_volume 481.29933765
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66804000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.16804000 0.00000000 1.0
U U2 1 0.00000000 0.83231000 0.50000000 1.0
U U3 1 0.50000000 0.33231000 0.50000000 1.0
Te Te4 1 0.00000000 0.57428700 0.00000000 1.0
Te Te5 1 0.50000000 0.92566700 0.50000000 1.0
Te Te6 1 0.50000000 0.79430600 0.00000000 1.0
Te Te7 1 0.00000000 0.70595000 0.50000000 1.0
Te Te8 1 0.00000000 0.92558400 0.00000000 1.0
Te Te9 1 0.50000000 0.57385500 0.50000000 1.0
Te Te10 1 0.50000000 0.07428700 0.00000000 1.0
Te Te11 1 0.00000000 0.42566700 0.50000000 1.0
Te Te12 1 0.00000000 0.29430600 0.00000000 1.0
Te Te13 1 0.50000000 0.20595000 0.50000000 1.0
Te Te14 1 0.50000000 0.42558400 0.00000000 1.0
Te Te15 1 0.00000000 0.07385500 0.50000000 1.0
|
[
[
3.561620474555261,
4.352398,
7.9674230582587535
],
[
0.7178808324657101,
2.176199,
4.209167041563549
],
[
1.8224772069382476,
4.352398,
10.685772131702208
],
[
2.4587193759468557,
2.176199,
1.5007579177203032
],
[
3.0210757718770136,
4.352398,
4.798034986995927
],
[
1.2588279491117056,
2.176199,
7.380914595812283
],
[
0.31857487046793637,
6.093452139298479e-32,
1.8679072965889034
],
[
3.96482642724047,
2.176199,
10.331549707490447
]
] |
[
[
4.2809996569008835,
0,
-0.7301320111876153
],
[
1.6663454748072256e-15,
4.352398,
2.665075139657671e-16
],
[
0,
0,
12.91550742
]
] |
[
71,
92,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.953038
| 0
| 0.049487
| 38
| 38
|
[
"Lu",
"Te",
"U"
] |
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