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-1227072
|
mp-1227072
|
CaGa3Pt
|
# generated using pymatgen
data_CaGa3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31715380
_cell_length_b 6.31715380
_cell_length_c 6.31715380
_cell_angle_alpha 140.83978234
_cell_angle_beta 140.83978234
_cell_angle_gamma 56.58040105
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGa3Pt
_chemical_formula_sum 'Ca1 Ga3 Pt1'
_cell_volume 99.72289415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00035000 0.00035000 0.00000000 1
Ga Ga1 1 0.75485600 0.25485600 0.50000000 1
Ga Ga2 1 0.25485600 0.75485600 0.50000000 1
Ga Ga3 1 0.60693300 0.60693300 0.00000000 1
Pt Pt4 1 0.38300500 0.38300500 0.00000000 1
|
# generated using pymatgen
data_CaGa3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23406600
_cell_length_b 4.23406600
_cell_length_c 11.12524601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGa3Pt
_chemical_formula_sum 'Ca2 Ga6 Pt2'
_cell_volume 199.44578866
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00035000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50035000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.25485600 1.0
Ga Ga3 1 0.00000000 0.50000000 0.25485600 1.0
Ga Ga4 1 0.50000000 0.50000000 0.10693300 1.0
Ga Ga5 1 0.00000000 0.50000000 0.75485600 1.0
Ga Ga6 1 0.50000000 0.00000000 0.75485600 1.0
Ga Ga7 1 0.00000000 0.00000000 0.60693300 1.0
Pt Pt8 1 0.00000000 0.00000000 0.38300500 1.0
Pt Pt9 1 0.50000000 0.50000000 0.88300500 1.0
|
[
[
0.0012195819102158658,
0.0013850096427839467,
0.0034287501869825912
],
[
2.882663904650186,
1.0085086214895587,
1.7872091125773113
],
[
0.6356974945723349,
2.9870938254666255,
1.7872091125614509
],
[
2.1148700214658454,
2.401737307210826,
-0.3713776936116997
],
[
1.3345884843492215,
1.5156160520984727,
3.75208132961505
]
] |
[
[
3.989226281814802,
0,
-1.418939247151866
],
[
-0.5047065383408997,
3.9571704079541328,
-1.4189392471835862
],
[
0,
0,
6.3171538
]
] |
[
20,
31,
31,
31,
78
] |
[
1,
1,
1
] | -0.654772
| 0
| 0
| 107
| 107
|
[
"Ca",
"Ga",
"Pt"
] |
mp-1220011
|
mp-1220011
|
PNO
|
# generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10074489
_cell_length_b 7.10074489
_cell_length_c 8.64067673
_cell_angle_alpha 54.88974927
_cell_angle_beta 54.88974927
_cell_angle_gamma 39.69423736
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO
_chemical_formula_sum 'P6 N6 O6'
_cell_volume 220.17528799
_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
P P0 1 0.60374000 0.06149100 0.66700100 1
P P1 1 0.91858700 0.41028600 0.83591000 1
P P2 1 0.41028600 0.91858700 0.33591000 1
P P3 1 0.06149100 0.60374000 0.16700100 1
P P4 1 0.02172500 0.97675400 0.75158900 1
P P5 1 0.97675400 0.02172500 0.25158900 1
N N6 1 0.65411300 0.76259100 0.78410800 1
N N7 1 0.76259100 0.65411300 0.28410800 1
N N8 1 0.72550000 0.13408600 0.43971900 1
N N9 1 0.88300500 0.25863100 0.05739500 1
N N10 1 0.25863100 0.88300500 0.55739500 1
N N11 1 0.13408600 0.72550000 0.93971900 1
O O12 1 0.70128300 0.10788600 0.76429400 1
O O13 1 0.91307800 0.28564400 0.73354300 1
O O14 1 0.28564400 0.91307800 0.23354300 1
O O15 1 0.10788600 0.70128300 0.26429400 1
O O16 1 0.24009700 0.34150400 0.71644200 1
O O17 1 0.34150400 0.24009700 0.21644200 1
|
# generated using pymatgen
data_PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.35794800
_cell_length_b 4.82157000
_cell_length_c 8.64067673
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.69600702
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PNO
_chemical_formula_sum 'P12 N12 O12'
_cell_volume 440.35057574
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.16738450 0.22887550 0.66700100 1.0
P P1 1 0.33556350 0.74584950 0.83591000 1.0
P P2 1 0.83556350 0.75415050 0.33591000 1.0
P P3 1 0.66738450 0.27112450 0.16700100 1.0
P P4 1 0.00076050 0.97751450 0.75158900 1.0
P P5 1 0.00076050 0.02248550 0.25158900 1.0
P P6 1 0.66738450 0.72887550 0.66700100 1.0
P P7 1 0.83556350 0.24584950 0.83591000 1.0
P P8 1 0.33556350 0.25415050 0.33591000 1.0
P P9 1 0.16738450 0.77112450 0.16700100 1.0
P P10 1 0.50076050 0.47751450 0.75158900 1.0
P P11 1 0.50076050 0.52248550 0.25158900 1.0
N N12 1 0.29164800 0.05423900 0.78410800 1.0
N N13 1 0.79164800 0.44576100 0.28410800 1.0
N N14 1 0.07020700 0.20429300 0.43971900 1.0
N N15 1 0.92918200 0.18781300 0.05739500 1.0
N N16 1 0.92918200 0.81218700 0.55739500 1.0
N N17 1 0.07020700 0.79570700 0.93971900 1.0
N N18 1 0.79164800 0.55423900 0.78410800 1.0
N N19 1 0.29164800 0.94576100 0.28410800 1.0
N N20 1 0.57020700 0.70429300 0.43971900 1.0
N N21 1 0.42918200 0.68781300 0.05739500 1.0
N N22 1 0.42918200 0.31218700 0.55739500 1.0
N N23 1 0.57020700 0.29570700 0.93971900 1.0
O O24 1 0.09541550 0.20330150 0.76429400 1.0
O O25 1 0.90063900 0.18628300 0.73354300 1.0
O O26 1 0.90063900 0.81371700 0.23354300 1.0
O O27 1 0.09541550 0.79669850 0.26429400 1.0
O O28 1 0.20919950 0.55070350 0.71644200 1.0
O O29 1 0.70919950 0.94929650 0.21644200 1.0
O O30 1 0.59541550 0.70330150 0.76429400 1.0
O O31 1 0.40063900 0.68628300 0.73354300 1.0
O O32 1 0.40063900 0.31371700 0.23354300 1.0
O O33 1 0.59541550 0.29669850 0.26429400 1.0
O O34 1 0.70919950 0.05070350 0.71644200 1.0
O O35 1 0.20919950 0.44929650 0.21644200 1.0
|
[
[
1.5105838618828145,
4.369915884037846,
6.3897948573593855
],
[
3.408656397066339,
5.465712695005511,
8.529178024192392
],
[
4.803873973697986,
2.193681178043146,
4.613283403564378
],
[
3.0605113566071758,
1.0978843670754825,
2.527349781904576
],
[
4.911819780731664,
1.6355707621948754,
7.598907191930637
],
[
1.4807458270020277,
4.9076022791572385,
3.428716821090898
],
[
4.947819525270353,
5.229936647956236,
8.627578718470476
],
[
3.5322138259709592,
1.9579051309938702,
3.7405942833502803
],
[
1.9020858117243093,
4.585392247555887,
4.893618882160014
],
[
2.654423417916434,
5.241591624219656,
2.4726398658279782
],
[
4.578616024675797,
1.969560107257292,
6.122229336489674
],
[
3.6760710748894723,
1.3133607305935224,
8.491314367641179
],
[
1.2775532409137722,
2.7912850143011516,
6.686690898655599
],
[
1.4265552422452974,
0.44326210960289214,
6.0041179534559275
],
[
5.207179212244679,
3.7152936265652547,
4.325441886946827
],
[
4.903061696534642,
6.063316531263515,
4.954425160617684
],
[
2.8496691237029848,
4.5936508551047,
7.265747423397913
],
[
1.466287821447116,
1.321619338142336,
2.389895948508651
]
] |
[
[
4.557261638173542,
0,
1.5744534338753193
],
[
1.8424861426272086,
6.544063033924728,
2.0496491931810406
],
[
0,
0,
7.382732557859495
]
] |
[
15,
15,
15,
15,
15,
15,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.449076
| 4.7263
| 0.032022
| 9
| 9
|
[
"N",
"O",
"P"
] |
mp-642648
|
mp-642648
|
KP(HO)2
|
# generated using pymatgen
data_KP(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25589023
_cell_length_b 5.25589023
_cell_length_c 7.28888936
_cell_angle_alpha 72.49110790
_cell_angle_beta 72.49110790
_cell_angle_gamma 90.29868343
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP(HO)2
_chemical_formula_sum 'K2 P2 H4 O4'
_cell_volume 182.10899956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64302200 0.35697800 0.25000000 1
K K1 1 0.35697800 0.64302200 0.75000000 1
P P2 1 0.18219500 0.81780500 0.25000000 1
P P3 1 0.81780500 0.18219500 0.75000000 1
H H4 1 0.18907800 0.06947000 0.10084200 1
H H5 1 0.93053000 0.81092200 0.39915800 1
H H6 1 0.81092200 0.93053000 0.89915800 1
H H7 1 0.06947000 0.18907800 0.60084200 1
O O8 1 0.16728200 0.59426300 0.16002100 1
O O9 1 0.40573700 0.83271800 0.33997900 1
O O10 1 0.83271800 0.40573700 0.83997900 1
O O11 1 0.59426300 0.16728200 0.66002100 1
|
# generated using pymatgen
data_KP(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41355200
_cell_length_b 7.45230000
_cell_length_c 7.28888936
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.25102250
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP(HO)2
_chemical_formula_sum 'K4 P4 H8 O8'
_cell_volume 364.21799867
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.85697800 0.75000000 1.0
K K1 1 0.50000000 0.14302200 0.25000000 1.0
K K2 1 0.00000000 0.35697800 0.75000000 1.0
K K3 1 0.00000000 0.64302200 0.25000000 1.0
P P4 1 0.50000000 0.31780500 0.75000000 1.0
P P5 1 0.50000000 0.68219500 0.25000000 1.0
P P6 1 0.00000000 0.81780500 0.75000000 1.0
P P7 1 0.00000000 0.18219500 0.25000000 1.0
H H8 1 0.12927400 0.94019600 0.89915800 1.0
H H9 1 0.87072600 0.94019600 0.60084200 1.0
H H10 1 0.87072600 0.05980400 0.10084200 1.0
H H11 1 0.12927400 0.05980400 0.39915800 1.0
H H12 1 0.62927400 0.44019600 0.89915800 1.0
H H13 1 0.37072600 0.44019600 0.60084200 1.0
H H14 1 0.37072600 0.55980400 0.10084200 1.0
H H15 1 0.62927400 0.55980400 0.39915800 1.0
O O16 1 0.38077250 0.21349050 0.83997900 1.0
O O17 1 0.61922750 0.21349050 0.66002100 1.0
O O18 1 0.61922750 0.78650950 0.16002100 1.0
O O19 1 0.38077250 0.78650950 0.33997900 1.0
O O20 1 0.88077250 0.71349050 0.83997900 1.0
O O21 1 0.11922750 0.71349050 0.66002100 1.0
O O22 1 0.11922750 0.28650950 0.16002100 1.0
O O23 1 0.88077250 0.28650950 0.33997900 1.0
|
[
[
1.4500741743626437,
3.205172081148418,
0.24096774282612454
],
[
3.0347446800660745,
1.7793728973257525,
3.8854124228261244
],
[
4.00303440122213,
0.9081591723531021,
0.24096774282612432
],
[
0.48178445320658847,
4.07638580612107,
3.885412422826125
],
[
3.5737369929532687,
4.63826863881957,
-2.0186527999165196
],
[
0.24845908369938705,
0.9424677954399396,
2.5005882855687687
],
[
0.911081861475449,
0.34627633965460136,
6.1450329655687685
],
[
4.236359770729331,
4.042077183034231,
1.6257918800834799
],
[
3.9598506447642015,
2.022414325931175,
-0.7919372978664121
],
[
2.890423164831402,
0.833824653089117,
1.2738727835186605
],
[
0.5249682096645164,
2.962130652542996,
4.918317463518662
],
[
1.5943956895973166,
4.150720325385055,
2.852507382133587
]
] |
[
[
5.012386258931562,
0,
-1.5812545971738754
],
[
-0.5275674045028436,
4.984544978474171,
-1.5812545971738754
],
[
0,
0,
7.28888936
]
] |
[
19,
19,
15,
15,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.626833
| 5.1394
| 0
| 15
| 15
|
[
"H",
"K",
"O",
"P"
] |
mp-972422
|
mp-972422
|
U3Ge
|
# generated using pymatgen
data_U3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29670400
_cell_length_b 4.29670400
_cell_length_c 4.29670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Ge
_chemical_formula_sum 'U3 Ge1'
_cell_volume 79.32431098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.50000000 1
U U1 1 0.50000000 0.00000000 0.50000000 1
U U2 1 0.50000000 0.50000000 0.00000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_U3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29670400
_cell_length_b 4.29670400
_cell_length_c 4.29670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Ge
_chemical_formula_sum 'U3 Ge1'
_cell_volume 79.32431098
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.50000000 1.0
U U1 1 0.50000000 0.00000000 0.50000000 1.0
U U2 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.3154862001209074e-16,
2.148352,
2.148352
],
[
2.148352,
0,
2.148352
],
[
2.148352,
2.148352,
2.630972400241815e-16
],
[
0,
0,
0
]
] |
[
[
4.296704,
0,
2.630972400241815e-16
],
[
-2.630972400241815e-16,
4.296704,
2.630972400241815e-16
],
[
0,
0,
4.296704
]
] |
[
92,
92,
92,
32
] |
[
1,
1,
1
] | -0.162574
| 0
| 0
| 221
| 221
|
[
"Ge",
"U"
] |
mp-1215555
|
mp-1215555
|
Zn2Si2As3P
|
# generated using pymatgen
data_Zn2Si2As3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60204610
_cell_length_b 5.62000000
_cell_length_c 6.73706896
_cell_angle_alpha 65.34866114
_cell_angle_beta 65.73683843
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Si2As3P
_chemical_formula_sum 'Zn2 Si2 As3 P1'
_cell_volume 171.94623200
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.73974000 0.23936100 0.50578500 1
Zn Zn1 1 0.01026000 0.99514600 0.99421500 1
Si Si2 1 0.25475700 0.75432800 0.50565500 1
Si Si3 1 0.49524300 0.50998300 0.99434500 1
As As4 1 0.87500000 0.39076900 0.75000000 1
As As5 1 0.13782600 0.12580400 0.25012000 1
As As6 1 0.61217400 0.62592400 0.24988000 1
P P7 1 0.37500000 0.85868500 0.75000000 1
|
# generated using pymatgen
data_Zn2Si2As3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.24614195
_cell_length_b 5.62000000
_cell_length_c 5.60204610
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.88071982
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Si2As3P
_chemical_formula_sum 'Zn4 Si4 As6 P2'
_cell_volume 343.89246403
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.87789250 0.88274650 0.63526000 1.0
Zn Zn1 1 0.12210750 0.88274650 0.36474000 1.0
Zn Zn2 1 0.37789250 0.38274650 0.63526000 1.0
Zn Zn3 1 0.62210750 0.38274650 0.36474000 1.0
Si Si4 1 0.87782750 0.36784450 0.12024300 1.0
Si Si5 1 0.12217250 0.36784450 0.87975700 1.0
Si Si6 1 0.37782750 0.86784450 0.12024300 1.0
Si Si7 1 0.62217250 0.86784450 0.87975700 1.0
As As8 1 0.00000000 0.60923100 0.50000000 1.0
As As9 1 0.75006000 0.12413600 0.23717400 1.0
As As10 1 0.74994000 0.62413600 0.76282600 1.0
As As11 1 0.50000000 0.10923100 0.50000000 1.0
As As12 1 0.25006000 0.62413600 0.23717400 1.0
As As13 1 0.24994000 0.12413600 0.76282600 1.0
P P14 1 0.00000000 0.14131500 0.00000000 1.0
P P15 1 0.50000000 0.64131500 0.00000000 1.0
|
[
[
3.508730472397333,
1.2735907363387169,
1.029252978361197
],
[
0.04115899444760824,
0.05316664381923649,
-0.009583600171410321
],
[
0.5192111632947735,
3.698112628929382,
1.0093198483048094
],
[
2.005591592982386,
2.4770388828995604,
-2.263863390093706
],
[
3.5609601348799407,
4.293864887249376,
-2.344119611339293
],
[
0.044521239855056696,
3.118716647065855,
3.2718309973359543
],
[
2.9952750736052054,
0.6206489797700768,
3.353236792635808
],
[
1.5017472216604708,
1.9555320261419675,
-0.09626946243686771
]
] |
[
[
5.107204327405826,
0,
-2.3020391970278022
],
[
-1.0565769293707474,
4.997334694918335,
-2.344075753743246
],
[
0,
0,
6.737068960098387
]
] |
[
30,
30,
14,
14,
33,
33,
33,
15
] |
[
1,
1,
1
] | -0.221194
| 1.1823
| 0.004762
| 5
| 5
|
[
"As",
"P",
"Si",
"Zn"
] |
mp-1217471
|
mp-1217471
|
TbPaO4
|
# generated using pymatgen
data_TbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81624200
_cell_length_b 3.81624200
_cell_length_c 5.41575500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPaO4
_chemical_formula_sum 'Tb1 Pa1 O4'
_cell_volume 78.87344735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.00000000 0.73876900 1
O O3 1 0.00000000 0.50000000 0.26123100 1
O O4 1 0.50000000 0.00000000 0.26123100 1
O O5 1 0.00000000 0.50000000 0.73876900 1
|
# generated using pymatgen
data_TbPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81624200
_cell_length_b 3.81624200
_cell_length_c 5.41575500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPaO4
_chemical_formula_sum 'Tb1 Pa1 O4'
_cell_volume 78.87344735
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.00000000 0.73876900 1.0
O O3 1 0.00000000 0.50000000 0.26123100 1.0
O O4 1 0.50000000 0.00000000 0.26123100 1.0
O O5 1 0.00000000 0.50000000 0.73876900 1.0
|
[
[
0,
0,
0
],
[
1.9081209999999997,
1.908121,
2.7078775000000004
],
[
1.908121,
0,
4.000991905595
],
[
-1.1683871375179234e-16,
1.908121,
1.414763094405
],
[
1.908121,
0,
1.414763094405
],
[
-1.1683871375179234e-16,
1.908121,
4.000991905595
]
] |
[
[
3.816242,
0,
2.336774275035847e-16
],
[
-2.336774275035847e-16,
3.816242,
2.336774275035847e-16
],
[
0,
0,
5.415755
]
] |
[
65,
91,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.183656
| 2.6289
| 0.001828
| 123
| 123
|
[
"O",
"Pa",
"Tb"
] |
mp-866081
|
mp-866081
|
MgSc2Os
|
# generated using pymatgen
data_MgSc2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72350441
_cell_length_b 4.72350441
_cell_length_c 4.72350441
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc2Os
_chemical_formula_sum 'Mg1 Sc2 Os1'
_cell_volume 74.52088055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Sc Sc1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgSc2Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68004400
_cell_length_b 6.68004400
_cell_length_c 6.68004400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc2Os
_chemical_formula_sum 'Mg4 Sc8 Os4'
_cell_volume 298.08352200
_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 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc5 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc6 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc7 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc9 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc10 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc11 1 0.25000000 0.75000000 0.25000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.7271165426318844,
1.928362600381018,
4.723504409999999
],
[
4.090674813947826,
2.892543900571526,
7.085256615
],
[
1.363558271315942,
0.9641813001905083,
2.3617522049999984
],
[
0,
0,
0
]
] |
[
[
4.090674813947827,
0,
2.3617522049999997
],
[
1.363558271315941,
3.856725200762035,
2.361752205
],
[
0,
0,
4.723504409999999
]
] |
[
12,
21,
21,
76
] |
[
1,
1,
1
] | -0.279017
| 0
| 0.006196
| 225
| 225
|
[
"Mg",
"Sc",
"Os"
] |
mp-996961
|
mp-996961
|
LiAuO2
|
# generated using pymatgen
data_LiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85106860
_cell_length_b 5.85106860
_cell_length_c 5.40146728
_cell_angle_alpha 67.22272019
_cell_angle_beta 67.22272019
_cell_angle_gamma 40.80624853
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAuO2
_chemical_formula_sum 'Li2 Au2 O4'
_cell_volume 110.05404677
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37228800 0.62771200 0.25000000 1
Li Li1 1 0.62771200 0.37228800 0.75000000 1
Au Au2 1 0.00000000 0.50000000 0.00000000 1
Au Au3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.31459500 0.40580900 0.63232800 1
O O5 1 0.40580900 0.31459500 0.13232800 1
O O6 1 0.59419100 0.68540500 0.86767200 1
O O7 1 0.68540500 0.59419100 0.36767200 1
|
# generated using pymatgen
data_LiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96798000
_cell_length_b 4.07963600
_cell_length_c 5.40146728
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.39748339
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAuO2
_chemical_formula_sum 'Li4 Au4 O8'
_cell_volume 220.10809333
_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 0.62771200 0.75000000 1.0
Li Li1 1 0.00000000 0.37228800 0.25000000 1.0
Li Li2 1 0.50000000 0.12771200 0.75000000 1.0
Li Li3 1 0.50000000 0.87228800 0.25000000 1.0
Au Au4 1 0.25000000 0.25000000 0.00000000 1.0
Au Au5 1 0.25000000 0.75000000 0.50000000 1.0
Au Au6 1 0.75000000 0.75000000 0.00000000 1.0
Au Au7 1 0.75000000 0.25000000 0.50000000 1.0
O O8 1 0.36020200 0.04560700 0.36767200 1.0
O O9 1 0.36020200 0.95439300 0.86767200 1.0
O O10 1 0.13979800 0.54560700 0.13232800 1.0
O O11 1 0.13979800 0.45439300 0.63232800 1.0
O O12 1 0.86020200 0.54560700 0.36767200 1.0
O O13 1 0.86020200 0.45439300 0.86767200 1.0
O O14 1 0.63979800 0.04560700 0.13232800 1.0
O O15 1 0.63979800 0.95439300 0.63232800 1.0
|
[
[
1.2290565844296772,
1.2297815000312118,
-1.0522831957966186
],
[
1.8168032637610583,
3.6893445000936347,
-2.46115042829295
],
[
1.1340139500568496,
4.919126000124846,
0.12322846348658922
],
[
-0.3889159740385186,
2.459563000062423,
1.8799452755313735
],
[
1.7801583320524879,
3.110501105406944,
-0.5314665194981246
],
[
2.517848529595775,
0.6509381053445209,
0.3843928849385578
],
[
0.5280113185949611,
4.268187894780325,
1.953242090971872
],
[
1.265701516138248,
1.8086248947179024,
2.8691014954085565
]
] |
[
[
3.8236917962677732,
0,
-1.4222555751523158
],
[
-0.7778319480770371,
4.919126000124846,
-2.0911780489372527
],
[
0,
0,
5.8510686
]
] |
[
3,
3,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.203051
| 1.1962
| 0.034068
| 15
| 15
|
[
"Li",
"Au",
"O"
] |
mp-32669
|
mp-32669
|
Ag2S
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26464057
_cell_length_b 4.26464057
_cell_length_c 7.58942200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.82896842
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 128.13298956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.49345700 0.50654300 0.69121600 1
Ag Ag1 1 0.50654300 0.49345700 0.19121600 1
Ag Ag2 1 0.10599500 0.89400500 0.93534900 1
Ag Ag3 1 0.89400500 0.10599500 0.43534900 1
S S4 1 0.28329000 0.71671000 0.43618200 1
S S5 1 0.71671000 0.28329000 0.93618200 1
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78006200
_cell_length_b 7.06396801
_cell_length_c 7.58942200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag8 S4'
_cell_volume 256.26597961
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.50000000 0.99345700 0.30878400 1.0
Ag Ag1 1 0.50000000 0.00654300 0.80878400 1.0
Ag Ag2 1 0.50000000 0.60599500 0.06465100 1.0
Ag Ag3 1 0.50000000 0.39400500 0.56465100 1.0
Ag Ag4 1 0.00000000 0.49345700 0.30878400 1.0
Ag Ag5 1 0.00000000 0.50654300 0.80878400 1.0
Ag Ag6 1 0.00000000 0.10599500 0.06465100 1.0
Ag Ag7 1 0.00000000 0.89400500 0.56465100 1.0
S S8 1 0.50000000 0.78329000 0.56381800 1.0
S S9 1 0.50000000 0.21671000 0.06381800 1.0
S S10 1 0.00000000 0.28329000 0.56381800 1.0
S S11 1 0.00000000 0.71671000 0.06381800 1.0
|
[
[
1.377723346303342,
1.953525740478933,
2.343492082848
],
[
1.3011651076132544,
2.005331344290222,
6.138203082847999
],
[
3.64452819723859,
0.41961905670010663,
0.49066372172200035
],
[
-0.9656397433219935,
3.5392380280690494,
4.285374721722
],
[
2.6072828259594325,
1.121504623544254,
4.279052733196
],
[
0.07160562795716402,
2.837352461224901,
0.4843417331959997
]
] |
[
[
4.26464057,
0,
2.611339211782222e-16
],
[
-1.5857521160834036,
3.9588570847691553,
2.611339211782222e-16
],
[
0,
0,
7.589422
]
] |
[
47,
47,
47,
47,
16,
16
] |
[
1,
1,
1
] | -0.217614
| 1.3544
| 0.005067
| 36
| 36
|
[
"Ag",
"S"
] |
mp-1220033
|
mp-1220033
|
Pr2UTe5
|
# generated using pymatgen
data_Pr2UTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86548796
_cell_length_b 9.86548796
_cell_length_c 8.90381916
_cell_angle_alpha 89.14565062
_cell_angle_beta 89.14565062
_cell_angle_gamma 37.07747628
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2UTe5
_chemical_formula_sum 'Pr4 U2 Te10'
_cell_volume 522.39740291
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25026500 0.24977200 0.26629600 1
Pr Pr1 1 0.57993100 0.59123200 0.26191000 1
Pr Pr2 1 0.75022800 0.74973500 0.73370400 1
Pr Pr3 1 0.40876800 0.42006900 0.73809000 1
U U4 1 0.93101800 0.90721400 0.26143000 1
U U5 1 0.09278600 0.06898200 0.73857000 1
Te Te6 1 0.24635300 0.24669200 0.63915200 1
Te Te7 1 0.91456800 0.92215400 0.62830300 1
Te Te8 1 0.59041200 0.57790000 0.63690800 1
Te Te9 1 0.75330800 0.75364700 0.36084800 1
Te Te10 1 0.42210000 0.40958800 0.36309200 1
Te Te11 1 0.07784600 0.08543200 0.37169700 1
Te Te12 1 0.42093100 0.93497700 0.99861300 1
Te Te13 1 0.06502300 0.57906900 0.00138700 1
Te Te14 1 0.75019300 0.24980700 0.00000000 1
Te Te15 1 0.24627900 0.75372100 0.00000000 1
|
# generated using pymatgen
data_Pr2UTe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.70711400
_cell_length_b 6.27338000
_cell_length_c 8.90381916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.90111266
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2UTe5
_chemical_formula_sum 'Pr8 U4 Te20'
_cell_volume 1044.79480557
_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 0.74998150 0.99975350 0.26629600 1.0
Pr Pr1 1 0.91441850 0.50565050 0.26191000 1.0
Pr Pr2 1 0.75001850 0.49975350 0.73370400 1.0
Pr Pr3 1 0.58558150 0.00565050 0.73809000 1.0
Pr Pr4 1 0.24998150 0.49975350 0.26629600 1.0
Pr Pr5 1 0.41441850 0.00565050 0.26191000 1.0
Pr Pr6 1 0.25001850 0.99975350 0.73370400 1.0
Pr Pr7 1 0.08558150 0.50565050 0.73809000 1.0
U U8 1 0.58088400 0.48809800 0.26143000 1.0
U U9 1 0.91911600 0.98809800 0.73857000 1.0
U U10 1 0.08088400 0.98809800 0.26143000 1.0
U U11 1 0.41911600 0.48809800 0.73857000 1.0
Te Te12 1 0.75347750 0.00016950 0.63915200 1.0
Te Te13 1 0.58163900 0.50379300 0.62830300 1.0
Te Te14 1 0.91584400 0.49374400 0.63690800 1.0
Te Te15 1 0.74652250 0.50016950 0.36084800 1.0
Te Te16 1 0.58415600 0.99374400 0.36309200 1.0
Te Te17 1 0.91836100 0.00379300 0.37169700 1.0
Te Te18 1 0.82204600 0.75702300 0.99861300 1.0
Te Te19 1 0.67795400 0.25702300 0.00138700 1.0
Te Te20 1 0.00000000 0.24980700 0.00000000 1.0
Te Te21 1 0.00000000 0.75372100 0.00000000 1.0
Te Te22 1 0.25347750 0.50016950 0.63915200 1.0
Te Te23 1 0.08163900 0.00379300 0.62830300 1.0
Te Te24 1 0.41584400 0.99374400 0.63690800 1.0
Te Te25 1 0.24652250 0.00016950 0.36084800 1.0
Te Te26 1 0.08415600 0.49374400 0.36309200 1.0
Te Te27 1 0.41836100 0.50379300 0.37169700 1.0
Te Te28 1 0.32204600 0.25702300 0.99861300 1.0
Te Te29 1 0.17795400 0.75702300 0.00138700 1.0
Te Te30 1 0.50000000 0.74980700 0.00000000 1.0
Te Te31 1 0.50000000 0.25372100 0.00000000 1.0
|
[
[
4.450385849753185,
2.3707581926116803,
3.400624358364393
],
[
2.419629130264312,
2.331710871462302,
7.326783386610251
],
[
1.455872580059597,
6.531959807702559,
4.336523943964551
],
[
3.4164803867346087,
6.571007128851937,
0.43388916358636825
],
[
0.5402377678527408,
2.3274375668221516,
1.3761418925477322
],
[
5.50467093384438,
6.575280433492088,
6.314510416730224
],
[
4.452105183076952,
5.690190015336848,
3.41395946749809
],
[
0.4350432611308083,
5.593604427751437,
1.3721313039007061
],
[
2.4822304309937784,
5.670212316144142,
7.27853255123351
],
[
1.4492046376582373,
3.2125279849773927,
4.324848337478461
],
[
3.495515177308895,
3.232505684170098,
0.43464271945887356
],
[
5.42316250914126,
3.309113572562802,
6.381131327622991
],
[
0.3422873277228429,
8.890369930447802,
6.092009697530312
],
[
2.503571623513462,
0.012348069866435841,
2.671435278835026
],
[
4.4620335213302065,
2.369389097139434e-17,
-1.4963308530264627
],
[
1.4203086138900256,
8.90271800031424,
-0.6239885400459925
]
] |
[
[
5.947847449030058,
0,
-1.9945945283766495
],
[
-0.04452130800964824,
8.90271800031424,
-0.13276179419191952
],
[
0,
0,
9.865487960000001
]
] |
[
59,
59,
59,
59,
92,
92,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.384245
| 0
| 0.045195
| 5
| 5
|
[
"Pr",
"Te",
"U"
] |
mp-1147664
|
mp-1147664
|
K2Zn3S4
|
# generated using pymatgen
data_K2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14667974
_cell_length_b 9.14667974
_cell_length_c 9.14667974
_cell_angle_alpha 143.15318681
_cell_angle_beta 105.95409720
_cell_angle_gamma 85.69252498
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Zn3S4
_chemical_formula_sum 'K4 Zn6 S8'
_cell_volume 427.06390239
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62160600 0.73466600 0.35627200 1
K K1 1 0.37839400 0.26533400 0.64372800 1
K K2 1 0.12160600 0.76533400 0.88694000 1
K K3 1 0.87839400 0.23466600 0.11306000 1
Zn Zn4 1 0.75000000 0.25000000 0.50000000 1
Zn Zn5 1 0.25000000 0.75000000 0.50000000 1
Zn Zn6 1 0.97325300 0.75000000 0.22325300 1
Zn Zn7 1 0.52674700 0.75000000 0.77674700 1
Zn Zn8 1 0.02674700 0.25000000 0.77674700 1
Zn Zn9 1 0.47325300 0.25000000 0.22325300 1
S S10 1 0.01531100 0.86962800 0.58900700 1
S S11 1 0.28062000 0.42630400 0.41099300 1
S S12 1 0.21938000 0.63037200 0.14568400 1
S S13 1 0.48468900 0.07369600 0.85431600 1
S S14 1 0.98468900 0.13037200 0.41099300 1
S S15 1 0.71938000 0.57369600 0.58900700 1
S S16 1 0.78062000 0.36962800 0.85431600 1
S S17 1 0.51531100 0.92630400 0.14568400 1
|
# generated using pymatgen
data_K2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78137200
_cell_length_b 11.01507000
_cell_length_c 13.41234400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Zn3S4
_chemical_formula_sum 'K8 Zn12 S16'
_cell_volume 854.12780538
_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 0.23466600 0.87839400 0.50000000 1.0
K K1 1 0.76533400 0.12160600 0.50000000 1.0
K K2 1 0.26533400 0.37839400 0.50000000 1.0
K K3 1 0.73466600 0.62160600 0.50000000 1.0
K K4 1 0.73466600 0.37839400 0.00000000 1.0
K K5 1 0.26533400 0.62160600 0.00000000 1.0
K K6 1 0.76533400 0.87839400 0.00000000 1.0
K K7 1 0.23466600 0.12160600 0.00000000 1.0
Zn Zn8 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn9 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn10 1 0.00000000 0.77674700 0.25000000 1.0
Zn Zn11 1 0.00000000 0.22325300 0.25000000 1.0
Zn Zn12 1 0.00000000 0.22325300 0.75000000 1.0
Zn Zn13 1 0.00000000 0.77674700 0.75000000 1.0
Zn Zn14 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn15 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn16 1 0.50000000 0.27674700 0.75000000 1.0
Zn Zn17 1 0.50000000 0.72325300 0.75000000 1.0
Zn Zn18 1 0.50000000 0.72325300 0.25000000 1.0
Zn Zn19 1 0.50000000 0.27674700 0.25000000 1.0
S S20 1 0.72166200 0.13265500 0.85203400 1.0
S S21 1 0.27833800 0.86734500 0.85203400 1.0
S S22 1 0.27833800 0.13265500 0.64796600 1.0
S S23 1 0.72166200 0.86734500 0.64796600 1.0
S S24 1 0.27833800 0.86734500 0.14796600 1.0
S S25 1 0.72166200 0.13265500 0.14796600 1.0
S S26 1 0.72166200 0.86734500 0.35203400 1.0
S S27 1 0.27833800 0.13265500 0.35203400 1.0
S S28 1 0.22166200 0.63265500 0.35203400 1.0
S S29 1 0.77833800 0.36734500 0.35203400 1.0
S S30 1 0.77833800 0.63265500 0.14796600 1.0
S S31 1 0.22166200 0.36734500 0.14796600 1.0
S S32 1 0.77833800 0.36734500 0.64796600 1.0
S S33 1 0.22166200 0.63265500 0.64796600 1.0
S S34 1 0.22166200 0.36734500 0.85203400 1.0
S S35 1 0.77833800 0.63265500 0.85203400 1.0
|
[
[
2.828729219381175,
5.291310737444915,
5.508640408554073
],
[
4.865698192731456,
3.2210117585491957,
7.979286526576352
],
[
1.555829337868866,
1.03514948944786,
8.768885109804913
],
[
6.138598074243765,
7.477173006546253,
4.719041825325513
],
[
1.9236068530281574,
2.128080623998528,
3.371981733782606
],
[
5.770820559084473,
6.3842418719955845,
10.115945201347818
],
[
5.159384546333006,
4.028482158196701,
2.804805981994992
],
[
4.17288840252799,
0.22767908980035453,
5.766282909842643
],
[
2.5350428657796247,
4.48384033779741,
10.683120953135433
],
[
3.521539009584641,
8.284643406193759,
7.721644025287782
],
[
3.9276757597131904,
6.123586044845749,
11.594152208553428
],
[
6.945496147410181,
8.381990326257947,
10.644484125333872
],
[
1.542740856020152,
4.386501930055718,
8.570290091675838
],
[
5.182310230389687,
6.644889186822924,
7.827728955555715
],
[
3.7667516523994404,
2.3887364511483633,
1.8937747265769977
],
[
0.7489312647024489,
0.13033216973616574,
2.843442809796554
],
[
6.151686556092478,
4.125820565938394,
4.917636843454586
],
[
2.5121171817229433,
1.8674333091711885,
5.66019797957471
]
] |
[
[
5.48505924280468,
0,
1.8271254242724235
],
[
2.2093681693079503,
8.512322495994113,
2.514121771666575
],
[
0,
0,
9.146679739191427
]
] |
[
19,
19,
19,
19,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.178432
| 2.5684
| 0
| 72
| 72
|
[
"K",
"S",
"Zn"
] |
mp-1018140
|
mp-1018140
|
MgNi
|
# generated using pymatgen
data_MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98487200
_cell_length_b 2.98487200
_cell_length_c 3.16004300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi
_chemical_formula_sum 'Mg1 Ni1'
_cell_volume 28.15427941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MgNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98487200
_cell_length_b 2.98487200
_cell_length_c 3.16004300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgNi
_chemical_formula_sum 'Mg1 Ni1'
_cell_volume 28.15427941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.492436,
1.492436,
1.5800215000000002
]
] |
[
[
2.984872,
0,
1.8277069703322793e-16
],
[
-1.8277069703322793e-16,
2.984872,
1.8277069703322793e-16
],
[
0,
0,
3.160043
]
] |
[
12,
28
] |
[
1,
1,
1
] | -0.151182
| 0
| 0.045671
| 123
| 123
|
[
"Mg",
"Ni"
] |
mp-1223261
|
mp-1223261
|
La2AlGe3
|
# generated using pymatgen
data_La2AlGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10589156
_cell_length_b 8.10589156
_cell_length_c 8.10589156
_cell_angle_alpha 149.03889369
_cell_angle_beta 148.09170698
_cell_angle_gamma 45.05627630
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlGe3
_chemical_formula_sum 'La2 Al1 Ge3'
_cell_volume 144.37114209
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62159400 0.62159400 0.00000000 1
La La1 1 0.87810100 0.37810100 0.50000000 1
Al Al2 1 0.29188300 0.79188300 0.50000000 1
Ge Ge3 1 0.04085800 0.04085800 0.00000000 1
Ge Ge4 1 0.20952800 0.20952800 0.00000000 1
Ge Ge5 1 0.45803600 0.95803600 0.50000000 1
|
# generated using pymatgen
data_La2AlGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32710800
_cell_length_b 4.45610000
_cell_length_c 14.97468601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlGe3
_chemical_formula_sum 'La4 Al2 Ge6'
_cell_volume 288.74228460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.37840600 1.0
La La1 1 0.50000000 0.00000000 0.12189900 1.0
La La2 1 0.50000000 0.50000000 0.87840600 1.0
La La3 1 0.00000000 0.50000000 0.62189900 1.0
Al Al4 1 0.00000000 0.50000000 0.20811700 1.0
Al Al5 1 0.50000000 0.00000000 0.70811700 1.0
Ge Ge6 1 0.50000000 0.50000000 0.45914200 1.0
Ge Ge7 1 0.50000000 0.50000000 0.29047200 1.0
Ge Ge8 1 0.00000000 0.50000000 0.04196400 1.0
Ge Ge9 1 0.00000000 0.00000000 0.95914200 1.0
Ge Ge10 1 0.00000000 0.00000000 0.79047200 1.0
Ge Ge11 1 0.50000000 0.00000000 0.54196400 1.0
|
[
[
1.4496336442992364,
1.616175481122502,
5.234107985662178
],
[
2.552044911541549,
0.520631742026691,
1.1086287449813024
],
[
0.627659212882151,
3.0243741726241735,
2.266252657993325
],
[
3.6743722690984226,
4.096504239665331,
5.1609509361126165
],
[
3.0282152134916087,
3.376113129585331,
2.8279091927426943
],
[
-0.008855480069998605,
2.314733192526218,
-0.03197396669478198
]
] |
[
[
4.170125289717176,
0,
-1.1549539937043234
],
[
-0.33923031368816,
4.2710091307286415,
-1.224839185168485
],
[
0,
0,
8.10589156
]
] |
[
57,
57,
13,
32,
32,
32
] |
[
1,
1,
1
] | -0.682952
| 0
| 0.025504
| 44
| 44
|
[
"Al",
"Ge",
"La"
] |
mp-1226938
|
mp-1226938
|
Ce2In2PdRh
|
# generated using pymatgen
data_Ce2In2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09667000
_cell_length_b 7.68478800
_cell_length_c 13.13872024
_cell_angle_alpha 89.98915024
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2In2PdRh
_chemical_formula_sum 'Ce6 In6 Pd3 Rh3'
_cell_volume 413.63371458
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.40760800 0.00126600 1
Ce Ce1 1 0.50000000 0.90988200 0.49391500 1
Ce Ce2 1 0.50000000 0.79824700 0.79712700 1
Ce Ce3 1 0.50000000 0.28797800 0.29904200 1
Ce Ce4 1 0.50000000 0.29737600 0.70187100 1
Ce Ce5 1 0.50000000 0.80503300 0.20704300 1
In In6 1 0.00000000 0.74959900 0.00140300 1
In In7 1 0.00000000 0.24791700 0.49919700 1
In In8 1 0.00000000 0.62785400 0.62385300 1
In In9 1 0.00000000 0.12580300 0.12521200 1
In In10 1 0.00000000 0.12627700 0.87536600 1
In In11 1 0.00000000 0.62503200 0.37491000 1
Pd Pd12 1 0.00000000 0.00017900 0.66645900 1
Pd Pd13 1 0.00000000 0.49981200 0.16625600 1
Pd Pd14 1 0.00000000 0.49971700 0.83361100 1
Rh Rh15 1 0.00000000 0.99989200 0.33343000 1
Rh Rh16 1 0.50000000 0.99657900 0.99981200 1
Rh Rh17 1 0.50000000 0.49541500 0.50022800 1
|
# generated using pymatgen
data_Ce2In2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68478800
_cell_length_b 4.09667000
_cell_length_c 13.13872024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01084976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2In2PdRh
_chemical_formula_sum 'Ce6 In6 Pd3 Rh3'
_cell_volume 413.63371472
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.59239200 0.50000000 0.00126600 1.0
Ce Ce1 1 0.09011800 0.50000000 0.49391500 1.0
Ce Ce2 1 0.20175300 0.50000000 0.79712700 1.0
Ce Ce3 1 0.71202200 0.50000000 0.29904200 1.0
Ce Ce4 1 0.70262400 0.50000000 0.70187100 1.0
Ce Ce5 1 0.19496700 0.50000000 0.20704300 1.0
In In6 1 0.25040100 0.00000000 0.00140300 1.0
In In7 1 0.75208300 0.00000000 0.49919700 1.0
In In8 1 0.37214600 0.00000000 0.62385300 1.0
In In9 1 0.87419700 0.00000000 0.12521200 1.0
In In10 1 0.87372300 0.00000000 0.87536600 1.0
In In11 1 0.37496800 0.00000000 0.37491000 1.0
Pd Pd12 1 0.99982100 0.00000000 0.66645900 1.0
Pd Pd13 1 0.50018800 0.00000000 0.16625600 1.0
Pd Pd14 1 0.50028300 0.00000000 0.83361100 1.0
Rh Rh15 1 0.00010800 0.00000000 0.33343000 1.0
Rh Rh16 1 0.00342100 0.50000000 0.99981200 1.0
Rh Rh17 1 0.50458500 0.50000000 0.50022800 1.0
|
[
[
2.048335,
3.1323810109423844,
0.017226780138480842
],
[
2.0483349999999994,
6.992250149649365,
6.490735088057853
],
[
2.0483349999999994,
6.134358856650816,
10.474390275709915
],
[
2.048335,
2.2130498389854125,
3.9294482500623693
],
[
2.048335,
2.285271475314524,
9.222119461801967
],
[
2.0483349999999994,
6.186507827083817,
2.7214515567493374
],
[
-3.5272946358493003e-16,
5.760509296729702,
0.019524457794139007
],
[
-1.1665921435805692e-16,
1.9051895524371532,
6.55917050203278
],
[
-2.954414355270654e-16,
4.824924798444142,
8.197543705124295
],
[
-5.919755056686969e-17,
0.9667693674304351,
1.6453085100414488
],
[
-5.942059484219458e-17,
0.9704119568771258,
11.501372742733853
],
[
-2.9411352214105943e-16,
4.803238327096967,
4.926747165780205
],
[
-8.422980017543043e-20,
0.0013755770273367715,
8.75641861291498
],
[
-2.3519030662168846e-16,
3.840949190990204,
2.1851184098673673
],
[
-2.351456036551149e-16,
3.8402191361432934,
10.953308917386433
],
[
-4.705067226648686e-16,
7.683957905127482,
4.382298554914673
],
[
2.0483349999999994,
7.658498202939958,
13.137700404734359
],
[
2.0483349999999994,
3.8071591787600374,
6.573076687247511
]
] |
[
[
4.09667,
0,
2.5084869013314933e-16
],
[
-4.705575428794996e-16,
7.684787862216601,
0.0014552224554982166
],
[
0,
0,
13.13872024
]
] |
[
58,
58,
58,
58,
58,
58,
49,
49,
49,
49,
49,
49,
46,
46,
46,
45,
45,
45
] |
[
1,
1,
1
] | -0.702957
| 0
| 0.00861
| 6
| 6
|
[
"Ce",
"In",
"Pd",
"Rh"
] |
mp-862948
|
mp-862948
|
Li2PmPb
|
# generated using pymatgen
data_Li2PmPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94548220
_cell_length_b 4.94548220
_cell_length_c 4.94548220
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PmPb
_chemical_formula_sum 'Li2 Pm1 Pb1'
_cell_volume 85.52851497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Pm Pm2 1 0.00000000 0.00000000 0.00000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2PmPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99396800
_cell_length_b 6.99396800
_cell_length_c 6.99396800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PmPb
_chemical_formula_sum 'Li8 Pm4 Pb4'
_cell_volume 342.11405982
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.75000000 0.75000000 0.25000000 1.0
Li Li3 1 0.75000000 0.75000000 0.75000000 1.0
Li Li4 1 0.25000000 0.25000000 0.25000000 1.0
Li Li5 1 0.25000000 0.25000000 0.75000000 1.0
Li Li6 1 0.25000000 0.75000000 0.75000000 1.0
Li Li7 1 0.25000000 0.75000000 0.25000000 1.0
Pm Pm8 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm9 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm10 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm11 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.282913219163754,
3.0284769805041973,
7.418223299999999
],
[
1.4276377397212512,
1.0094923268347324,
2.4727410999999995
],
[
0,
0,
0
],
[
2.8552754794425024,
2.0189846536694644,
4.945482199999998
]
] |
[
[
4.2829132191637544,
0,
2.4727410999999995
],
[
1.4276377397212507,
4.03796930733893,
2.4727410999999995
],
[
0,
0,
4.9454822
]
] |
[
3,
3,
61,
82
] |
[
1,
1,
1
] | -0.33803
| 0
| 0
| 225
| 225
|
[
"Li",
"Pm",
"Pb"
] |
mp-1188283
|
mp-1188283
|
V8N
|
# generated using pymatgen
data_V8N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69833800
_cell_length_b 8.69833800
_cell_length_c 2.98975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V8N
_chemical_formula_sum 'V16 N2'
_cell_volume 226.20772578
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65787900 0.34212100 0.50000000 1
V V1 1 0.34212100 0.65787900 0.50000000 1
V V2 1 0.15787900 0.15787900 0.00000000 1
V V3 1 0.84212100 0.84212100 0.00000000 1
V V4 1 0.11259700 0.88740300 0.50000000 1
V V5 1 0.88740300 0.11259700 0.50000000 1
V V6 1 0.61259700 0.61259700 0.00000000 1
V V7 1 0.38740300 0.38740300 0.00000000 1
V V8 1 0.12650200 0.38557400 0.50000000 1
V V9 1 0.87349800 0.61442600 0.50000000 1
V V10 1 0.62650200 0.11442600 0.00000000 1
V V11 1 0.37349800 0.88557400 0.00000000 1
V V12 1 0.38557400 0.12650200 0.50000000 1
V V13 1 0.61442600 0.87349800 0.50000000 1
V V14 1 0.11442600 0.62650200 0.00000000 1
V V15 1 0.88557400 0.37349800 0.00000000 1
N N16 1 0.50000000 0.50000000 0.50000000 1
N N17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V8N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69833800
_cell_length_b 8.69833800
_cell_length_c 2.98975000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V8N
_chemical_formula_sum 'V16 N2'
_cell_volume 226.20772578
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34212100 0.65787900 0.50000000 1.0
V V1 1 0.65787900 0.34212100 0.50000000 1.0
V V2 1 0.15787900 0.15787900 0.00000000 1.0
V V3 1 0.84212100 0.84212100 0.00000000 1.0
V V4 1 0.88740300 0.11259700 0.50000000 1.0
V V5 1 0.11259700 0.88740300 0.50000000 1.0
V V6 1 0.61259700 0.61259700 0.00000000 1.0
V V7 1 0.38740300 0.38740300 0.00000000 1.0
V V8 1 0.38557400 0.12650200 0.50000000 1.0
V V9 1 0.61442600 0.87349800 0.50000000 1.0
V V10 1 0.11442600 0.62650200 0.00000000 1.0
V V11 1 0.88557400 0.37349800 0.00000000 1.0
V V12 1 0.12650200 0.38557400 0.50000000 1.0
V V13 1 0.87349800 0.61442600 0.50000000 1.0
V V14 1 0.62650200 0.11442600 0.00000000 1.0
V V15 1 0.37349800 0.88557400 0.00000000 1.0
N N16 1 0.50000000 0.50000000 0.50000000 1.0
N N17 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4948749999999993,
5.722453905101999,
2.9758840948980003
],
[
1.4948749999999995,
2.975884094898,
5.722453905102
],
[
2.98975,
1.373284905102,
1.3732849051020002
],
[
-4.485301413125625e-16,
7.325053094898,
7.325053094898001
],
[
1.4948749999999997,
0.9794067637860001,
7.718931236214
],
[
1.4948749999999993,
7.718931236214,
0.9794067637860006
],
[
2.9897499999999995,
5.328575763786,
5.328575763786
],
[
2.98975,
3.3697622362140005,
3.3697622362140005
],
[
1.494875,
1.100357153676,
3.353852976012
],
[
1.4948749999999995,
7.597980846324,
5.344485023988001
],
[
-3.33687238048455e-16,
5.449526153676,
0.9953160239880005
],
[
2.98975,
3.2488118463239997,
7.703021976012
],
[
1.4948749999999997,
3.3538529760119995,
1.1003571536760002
],
[
1.4948749999999997,
5.344485023987999,
7.597980846324
],
[
-6.094552914584871e-17,
0.9953160239880001,
5.449526153676
],
[
2.9897499999999995,
7.703021976012,
3.2488118463240006
],
[
1.4948749999999995,
4.349169,
4.349169
],
[
0,
0,
0
]
] |
[
[
2.98975,
0,
1.8306938838753996e-16
],
[
-5.326195894800895e-16,
8.698338,
5.326195894800895e-16
],
[
0,
0,
8.698338
]
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
7,
7
] |
[
1,
1,
1
] | -0.370097
| 0
| 0
| 136
| 136
|
[
"N",
"V"
] |
mp-6066
|
mp-6066
|
NaTaGeO5
|
# generated using pymatgen
data_NaTaGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70294193
_cell_length_b 5.70294193
_cell_length_c 7.51781803
_cell_angle_alpha 74.72168183
_cell_angle_beta 74.72168183
_cell_angle_gamma 104.05273861
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaGeO5
_chemical_formula_sum 'Na2 Ta2 Ge2 O10'
_cell_volume 214.33683769
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67590400 0.32409600 0.25000000 1
Na Na1 1 0.32409600 0.67590400 0.75000000 1
Ta Ta2 1 0.00000000 0.00000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.68006000 0.31994000 0.75000000 1
Ge Ge5 1 0.31994000 0.68006000 0.25000000 1
O O6 1 0.06343400 0.93656600 0.75000000 1
O O7 1 0.93656600 0.06343400 0.25000000 1
O O8 1 0.29741300 0.88097800 0.39356500 1
O O9 1 0.11902200 0.70258700 0.10643500 1
O O10 1 0.70258700 0.11902200 0.60643500 1
O O11 1 0.88097800 0.29741300 0.89356500 1
O O12 1 0.75460200 0.64014500 0.59502400 1
O O13 1 0.35985500 0.24539800 0.90497600 1
O O14 1 0.24539800 0.35985500 0.40497600 1
O O15 1 0.64014500 0.75460200 0.09502400 1
|
# generated using pymatgen
data_NaTaGeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01802600
_cell_length_b 8.99119000
_cell_length_c 7.51781803
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.35720494
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaGeO5
_chemical_formula_sum 'Na4 Ta4 Ge4 O20'
_cell_volume 428.67367564
_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 0.82409600 0.75000000 1.0
Na Na1 1 0.50000000 0.17590400 0.25000000 1.0
Na Na2 1 0.00000000 0.32409600 0.75000000 1.0
Na Na3 1 0.00000000 0.67590400 0.25000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta6 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge8 1 0.50000000 0.81994000 0.25000000 1.0
Ge Ge9 1 0.50000000 0.18006000 0.75000000 1.0
Ge Ge10 1 0.00000000 0.31994000 0.25000000 1.0
Ge Ge11 1 0.00000000 0.68006000 0.75000000 1.0
O O12 1 0.50000000 0.43656600 0.25000000 1.0
O O13 1 0.50000000 0.56343400 0.75000000 1.0
O O14 1 0.58919550 0.29178250 0.60643500 1.0
O O15 1 0.41080450 0.29178250 0.89356500 1.0
O O16 1 0.41080450 0.70821750 0.39356500 1.0
O O17 1 0.58919550 0.70821750 0.10643500 1.0
O O18 1 0.69737350 0.94277150 0.40497600 1.0
O O19 1 0.30262650 0.94277150 0.09502400 1.0
O O20 1 0.30262650 0.05722850 0.59502400 1.0
O O21 1 0.69737350 0.05722850 0.90497600 1.0
O O22 1 0.00000000 0.93656600 0.25000000 1.0
O O23 1 0.00000000 0.06343400 0.75000000 1.0
O O24 1 0.08919550 0.79178250 0.60643500 1.0
O O25 1 0.91080450 0.79178250 0.89356500 1.0
O O26 1 0.91080450 0.20821750 0.39356500 1.0
O O27 1 0.08919550 0.20821750 0.10643500 1.0
O O28 1 0.19737350 0.44277150 0.40497600 1.0
O O29 1 0.80262650 0.44277150 0.09502400 1.0
O O30 1 0.80262650 0.55722850 0.59502400 1.0
O O31 1 0.19737350 0.55722850 0.90497600 1.0
|
[
[
0.5352617224313537,
3.502821970435319,
0.37668354901278267
],
[
3.1201281416749644,
1.6796033006613442,
4.135592564012782
],
[
0,
0,
3.758909015
],
[
0,
0,
0
],
[
0.5047260187566888,
3.5243601298619964,
4.135592564012782
],
[
3.1506638453496287,
1.6580651412346663,
0.3766835490127829
],
[
5.035310430232582,
0.32874196464674565,
4.135592564012782
],
[
-1.3799205661262643,
4.853683306449917,
0.3766835490127829
],
[
3.64548697632745,
0.6168226206164668,
1.724059908545226
],
[
4.29757562957524,
1.541320647152672,
-0.9706928105196606
],
[
0.009902887778867622,
4.565602650480196,
2.788216204480339
],
[
-0.6421857654689228,
3.6411046239439915,
5.482968923545227
],
[
0.6857384091061325,
1.8649216459304898,
3.563725524545457
],
[
2.128692591792509,
3.910668474420084,
4.7074596034801095
],
[
2.969651455000185,
3.317503625166173,
0.9485505884801098
],
[
1.5266972723138086,
1.2717567966765788,
-0.1951834904545438
]
] |
[
[
5.501384017070571,
0,
-1.502770958487217
],
[
-1.8459941529642534,
5.182425271096663,
-1.502770958487217
],
[
0,
0,
7.51781803
]
] |
[
11,
11,
73,
73,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.731205
| 3.3624
| 0
| 15
| 15
|
[
"Ge",
"Na",
"O",
"Ta"
] |
mp-1210901
|
mp-1210901
|
LiLa2TiO6
|
# generated using pymatgen
data_LiLa2TiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68031900
_cell_length_b 5.60349400
_cell_length_c 9.62973666
_cell_angle_alpha 54.86913140
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2TiO6
_chemical_formula_sum 'Li2 La4 Ti2 O12'
_cell_volume 250.67688814
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.45257300 0.23660500 0.75204300 1
La La3 1 0.54742700 0.76339500 0.24795700 1
La La4 1 0.95257300 0.76339500 0.74795700 1
La La5 1 0.04742700 0.23660500 0.25204300 1
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.69676900 0.82722000 0.95348100 1
O O9 1 0.30323100 0.17278000 0.04651900 1
O O10 1 0.19676900 0.17278000 0.54651900 1
O O11 1 0.80323100 0.82722000 0.45348100 1
O O12 1 0.21796900 0.74277800 0.95104800 1
O O13 1 0.78203100 0.25722200 0.04895200 1
O O14 1 0.71796900 0.25722200 0.54895200 1
O O15 1 0.28203100 0.74277800 0.45104800 1
O O16 1 0.02477300 0.34980000 0.74022900 1
O O17 1 0.97522700 0.65020000 0.25977100 1
O O18 1 0.52477300 0.65020000 0.75977100 1
O O19 1 0.47522700 0.34980000 0.24022900 1
|
# generated using pymatgen
data_LiLa2TiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60349400
_cell_length_b 5.68031900
_cell_length_c 9.62973666
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.13086860
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2TiO6
_chemical_formula_sum 'Li2 La4 Ti2 O12'
_cell_volume 250.67688804
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.76339500 0.54742700 0.75204300 1.0
La La3 1 0.23660500 0.45257300 0.24795700 1.0
La La4 1 0.23660500 0.04742700 0.74795700 1.0
La La5 1 0.76339500 0.95257300 0.25204300 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.17278000 0.30323100 0.95348100 1.0
O O9 1 0.82722000 0.69676900 0.04651900 1.0
O O10 1 0.82722000 0.80323100 0.54651900 1.0
O O11 1 0.17278000 0.19676900 0.45348100 1.0
O O12 1 0.25722200 0.78203100 0.95104800 1.0
O O13 1 0.74277800 0.21796900 0.04895200 1.0
O O14 1 0.74277800 0.28203100 0.54895200 1.0
O O15 1 0.25722200 0.71796900 0.45104800 1.0
O O16 1 0.65020000 0.97522700 0.74022900 1.0
O O17 1 0.34980000 0.02477300 0.25977100 1.0
O O18 1 0.34980000 0.47522700 0.75977100 1.0
O O19 1 0.65020000 0.52477300 0.24022900 1.0
|
[
[
0,
0,
0
],
[
2.8016599015206567,
2.8401595,
3.960005230472725
],
[
5.539710916637189,
2.570759010787,
1.9965484486150955
],
[
0.06360888640412497,
3.109559989213,
5.923462012330355
],
[
2.865268787924782,
5.410918510787,
2.0076404087012722
],
[
2.7380510151165325,
0.269400489213,
5.912370052244178
],
[
-3.478192240742947e-16,
5.680319,
3.9379134170509045
],
[
2.801659901520657,
2.8401595,
7.897918647523629
],
[
4.3745173735541565,
3.957870189311,
0.40086979015603985
],
[
1.2288024294871571,
1.722448810689,
7.51914067078941
],
[
4.030462331007814,
1.117710689311,
3.6033190671603266
],
[
1.572857472033499,
4.562608310689,
4.316691393785123
],
[
3.887728965664943,
1.238133452111,
0.4161932242613682
],
[
1.715590837376371,
4.442185547889,
7.503817236684082
],
[
4.517250738897028,
4.078292952111,
3.5879956330549994
],
[
1.086069064144286,
1.6020260478889998,
4.332014827890451
],
[
0.504461278548006,
0.140718542587,
2.0498892202625667
],
[
5.098858524493307,
5.539600457413,
5.8701212406828835
],
[
2.297198622972651,
2.9808780425870003,
1.9101160102101582
],
[
3.3061211800686636,
2.699440957413,
6.009894450735292
]
] |
[
[
5.603319803041314,
0,
0.044183626843641514
],
[
-3.478192240742947e-16,
5.680319,
3.478192240742947e-16
],
[
0,
0,
7.875826834101808
]
] |
[
3,
3,
57,
57,
57,
57,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.350823
| 0
| 0.062755
| 14
| 14
|
[
"La",
"Li",
"O",
"Ti"
] |
mp-570578
|
mp-570578
|
ZrIn3
|
# generated using pymatgen
data_ZrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83055157
_cell_length_b 5.83055157
_cell_length_c 5.83055157
_cell_angle_alpha 136.75702717
_cell_angle_beta 136.75702717
_cell_angle_gamma 62.81210549
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrIn3
_chemical_formula_sum 'Zr1 In3'
_cell_volume 91.87600283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.25000000 0.75000000 0.50000000 1
In In2 1 0.75000000 0.25000000 0.50000000 1
In In3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ZrIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29680400
_cell_length_b 4.29680400
_cell_length_c 9.95270200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrIn3
_chemical_formula_sum 'Zr2 In6'
_cell_volume 183.75200588
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.00000000 0.50000000 0.75000000 1.0
In In3 1 0.50000000 0.00000000 0.75000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.50000000 0.00000000 0.25000000 1.0
In In6 1 0.00000000 0.50000000 0.25000000 1.0
In In7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0.527961404426705,
2.9586536678161925,
1.332018660109484
],
[
2.838969715417437,
0.9862178892720642,
1.3320186599614279
],
[
1.6834655599220711,
1.9724357785441284,
-1.583257124964544
]
] |
[
[
3.9944738709128025,
0,
-1.5832571251126
],
[
-0.6275427510686611,
3.944871557088257,
-1.5832571248164875
],
[
0,
0,
5.83055157
]
] |
[
40,
49,
49,
49
] |
[
1,
1,
1
] | -0.211334
| 0
| 0
| 139
| 139
|
[
"Zr",
"In"
] |
mp-697126
|
mp-697126
|
Ca4(H4Rh)3
|
# generated using pymatgen
data_Ca4(H4Rh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32156802
_cell_length_b 6.32156802
_cell_length_c 6.32156802
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4(H4Rh)3
_chemical_formula_sum 'Ca4 H12 Rh3'
_cell_volume 194.46997387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ca Ca1 1 0.00000000 0.50000000 0.00000000 1
Ca Ca2 1 0.50000000 0.00000000 0.00000000 1
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1
H H4 1 0.73428800 0.73428800 0.00000000 1
H H5 1 0.26571200 0.00000000 0.26571200 1
H H6 1 0.00000000 0.26571200 0.26571200 1
H H7 1 0.26571200 0.26571200 0.00000000 1
H H8 1 0.73428800 0.00000000 0.73428800 1
H H9 1 0.00000000 0.73428800 0.73428800 1
H H10 1 0.75000000 0.25000000 0.50000000 1
H H11 1 0.75000000 0.50000000 0.25000000 1
H H12 1 0.50000000 0.25000000 0.75000000 1
H H13 1 0.25000000 0.50000000 0.75000000 1
H H14 1 0.25000000 0.75000000 0.50000000 1
H H15 1 0.50000000 0.75000000 0.25000000 1
Rh Rh16 1 0.00000000 0.50000000 0.50000000 1
Rh Rh17 1 0.50000000 0.50000000 0.00000000 1
Rh Rh18 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ca4(H4Rh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29951800
_cell_length_b 7.29951800
_cell_length_c 7.29951800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4(H4Rh)3
_chemical_formula_sum 'Ca8 H24 Rh6'
_cell_volume 388.93994719
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.25000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca4 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca6 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca7 1 0.75000000 0.75000000 0.25000000 1.0
H H8 1 0.00000000 0.00000000 0.26571200 1.0
H H9 1 0.26571200 0.00000000 0.00000000 1.0
H H10 1 0.00000000 0.26571200 0.00000000 1.0
H H11 1 0.00000000 0.00000000 0.73428800 1.0
H H12 1 0.73428800 0.00000000 0.00000000 1.0
H H13 1 0.00000000 0.73428800 0.00000000 1.0
H H14 1 0.50000000 0.00000000 0.75000000 1.0
H H15 1 0.25000000 0.00000000 0.50000000 1.0
H H16 1 0.50000000 0.25000000 0.00000000 1.0
H H17 1 0.25000000 0.50000000 0.00000000 1.0
H H18 1 0.00000000 0.50000000 0.75000000 1.0
H H19 1 0.00000000 0.25000000 0.50000000 1.0
H H20 1 0.50000000 0.50000000 0.76571200 1.0
H H21 1 0.76571200 0.50000000 0.50000000 1.0
H H22 1 0.50000000 0.76571200 0.50000000 1.0
H H23 1 0.50000000 0.50000000 0.23428800 1.0
H H24 1 0.23428800 0.50000000 0.50000000 1.0
H H25 1 0.50000000 0.23428800 0.50000000 1.0
H H26 1 0.00000000 0.50000000 0.25000000 1.0
H H27 1 0.75000000 0.50000000 0.00000000 1.0
H H28 1 0.00000000 0.75000000 0.50000000 1.0
H H29 1 0.75000000 0.00000000 0.50000000 1.0
H H30 1 0.50000000 0.00000000 0.25000000 1.0
H H31 1 0.50000000 0.75000000 0.00000000 1.0
Rh Rh32 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh33 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh34 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh35 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh36 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh37 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
1.490007871847028,
2.5807693371445124,
1.0535946697664338
],
[
4.470023615541084,
2.5807693371445124,
-3.160784010700697
],
[
2.980015743694056,
5.161538674289025,
-1.0535946704671324
],
[
2.980015743694056,
9.665158833211353e-17,
-1.053594670467131
],
[
3.77184168698249,
3.79005591006634,
0.9873783515885861
],
[
2.1881898004056213,
3.79005591006634,
-3.0945676925228494
],
[
4.3763796008112426,
2.0420433440421298e-16,
3.094567691493822
],
[
5.168205544099677,
1.3714827642226854,
-0.9873783529899803
],
[
0.7918259432884348,
1.371482764222685,
-1.1198109879442821
],
[
1.5836518865768694,
4.949812970349695e-16,
1.1198109875719144
],
[
0.745003935923514,
3.8711540057167686,
-1.0535946701167838
],
[
3.7250196796175694,
1.290384668572256,
1.0535946694160856
],
[
0,
2.5807693371445124,
3.160784009999998
],
[
-0.745003935923514,
3.8711540057167686,
1.053594670116782
],
[
2.2350118077705416,
1.2903846685722564,
3.1607840096496505
],
[
2.9800157436940564,
2.5807693371445124,
-1.053594670467131
],
[
0,
5.161538674289025,
-8.881784197001252e-16
],
[
4.470023615541084,
2.5807693371445124,
-7.006972779777243e-10
],
[
1.490007871847028,
2.5807693371445124,
4.214378679766432
]
] |
[
[
5.960031487388112,
0,
-2.1071893409342626
],
[
-2.980015743694056,
5.161538674289025,
-2.107189339532869
],
[
0,
0,
6.321568019999999
]
] |
[
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
45,
45,
45
] |
[
1,
1,
1
] | -0.57532
| 0
| 0
| 229
| 229
|
[
"Ca",
"H",
"Rh"
] |
mvc-9015
|
mvc-9015
|
CaLaFeMoO6
|
# generated using pymatgen
data_CaLaFeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69632800
_cell_length_b 5.60513300
_cell_length_c 9.63310608
_cell_angle_alpha 55.18780390
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeMoO6
_chemical_formula_sum 'Ca2 La2 Fe2 Mo2 O12'
_cell_volume 252.52539954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79661300 0.76519700 0.74929600 1
Ca Ca1 1 0.20338700 0.76519700 0.24929600 1
La La2 1 0.28974300 0.23557100 0.75215900 1
La La3 1 0.71025700 0.23557100 0.25215900 1
Fe Fe4 1 0.75026900 0.99973900 0.99951700 1
Fe Fe5 1 0.24973100 0.99973900 0.49951700 1
Mo Mo6 1 0.75076100 0.49912900 0.50096700 1
Mo Mo7 1 0.24923900 0.49912900 0.00096700 1
O O8 1 0.27276000 0.34353400 0.25006400 1
O O9 1 0.46309900 0.14609800 0.05225100 1
O O10 1 0.45956200 0.75150800 0.45277100 1
O O11 1 0.54043800 0.75150800 0.95277100 1
O O12 1 0.53690100 0.14609800 0.55225100 1
O O13 1 0.72724000 0.34353400 0.75006400 1
O O14 1 0.77757300 0.66501100 0.24940900 1
O O15 1 0.96729900 0.84778600 0.44903400 1
O O16 1 0.96223500 0.24642700 0.04453300 1
O O17 1 0.03776500 0.24642700 0.54453300 1
O O18 1 0.03270100 0.84778600 0.94903400 1
O O19 1 0.22242700 0.66501100 0.74940900 1
|
# generated using pymatgen
data_CaLaFeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60513300
_cell_length_b 5.69632800
_cell_length_c 9.63310608
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.81219610
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaFeMoO6
_chemical_formula_sum 'Ca2 La2 Fe2 Mo2 O12'
_cell_volume 252.52539949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23480300 0.20338700 0.74929600 1.0
Ca Ca1 1 0.23480300 0.79661300 0.24929600 1.0
La La2 1 0.76442900 0.71025700 0.75215900 1.0
La La3 1 0.76442900 0.28974300 0.25215900 1.0
Fe Fe4 1 0.00026100 0.24973100 0.99951700 1.0
Fe Fe5 1 0.00026100 0.75026900 0.49951700 1.0
Mo Mo6 1 0.50087100 0.24923900 0.50096700 1.0
Mo Mo7 1 0.50087100 0.75076100 0.00096700 1.0
O O8 1 0.65646600 0.72724000 0.25006400 1.0
O O9 1 0.85390200 0.53690100 0.05225100 1.0
O O10 1 0.24849200 0.54043800 0.45277100 1.0
O O11 1 0.24849200 0.45956200 0.95277100 1.0
O O12 1 0.85390200 0.46309900 0.55225100 1.0
O O13 1 0.65646600 0.27276000 0.75006400 1.0
O O14 1 0.33498900 0.22242700 0.24940900 1.0
O O15 1 0.15221400 0.03270100 0.44903400 1.0
O O16 1 0.75357300 0.03776500 0.04453300 1.0
O O17 1 0.75357300 0.96223500 0.54453300 1.0
O O18 1 0.15221400 0.96729900 0.94903400 1.0
O O19 1 0.33498900 0.77757300 0.74940900 1.0
|
[
[
2.7210882907999974,
1.1585590629359999,
1.9466392554807994
],
[
5.523404519814198,
4.537768937064,
5.864062763315618
],
[
0.06876884026000829,
4.045856836296,
1.9594420780067878
],
[
2.8710850692742107,
1.6504711637040006,
5.876865585841608
],
[
0.004169846548773483,
1.4225496877680002,
0.0037646805567349024
],
[
2.806486075562975,
4.273778312232,
3.9211881883915556
],
[
5.604094413312433,
1.4197470943920005,
3.872328802927529
],
[
2.801778184298231,
4.276580905608,
7.864658639623749
],
[
2.2777338402076595,
4.14259757472,
5.901366702322298
],
[
4.492959214610928,
3.0583641995280004,
7.436412089087877
],
[
4.459723744134821,
3.078512111664,
4.268841874066454
],
[
1.6574075151206182,
2.617815888336,
0.3514183662316336
],
[
1.690642985596726,
2.6379638004720003,
3.518988581253058
],
[
5.080050069221863,
1.5537304252800008,
1.90903686562608
],
[
0.4796444457580707,
1.2670171480560009,
5.930579189000938
],
[
3.9410654518364128,
0.18627562192800054,
4.30533252889413
],
[
3.9739085980404596,
0.2151218269200003,
7.504396715423151
],
[
1.171592369026257,
5.48120617308,
3.586973207588332
],
[
1.1387492228222102,
5.510052378072,
0.3879090210593098
],
[
3.2819606747722725,
4.429310851944001,
1.9382493523047206
]
] |
[
[
5.604632458028404,
0,
-0.07490632886139915
],
[
-3.4879949260467224e-16,
5.696328,
3.4879949260467224e-16
],
[
0,
0,
7.909753344531039
]
] |
[
20,
20,
57,
57,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.713332
| 1.1591
| 0.022821
| 7
| 7
|
[
"Ca",
"Fe",
"La",
"Mo",
"O"
] |
mp-23713
|
mp-23713
|
CaH2
|
# generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57168100
_cell_length_b 5.90137300
_cell_length_c 6.77097100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH2
_chemical_formula_sum 'Ca4 H8'
_cell_volume 142.71732027
_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 0.73934900 0.61030100 1
Ca Ca1 1 0.75000000 0.26065100 0.38969900 1
Ca Ca2 1 0.25000000 0.23934900 0.88969900 1
Ca Ca3 1 0.75000000 0.76065100 0.11030100 1
H H4 1 0.25000000 0.47414500 0.17707300 1
H H5 1 0.75000000 0.52585500 0.82292700 1
H H6 1 0.25000000 0.97414500 0.32292700 1
H H7 1 0.75000000 0.02585500 0.67707300 1
H H8 1 0.75000000 0.64440700 0.42754300 1
H H9 1 0.25000000 0.35559300 0.57245700 1
H H10 1 0.75000000 0.14440700 0.07245700 1
H H11 1 0.25000000 0.85559300 0.92754300 1
|
# generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57168100
_cell_length_b 5.90137300
_cell_length_c 6.77097100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH2
_chemical_formula_sum 'Ca4 H8'
_cell_volume 142.71732027
_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 0.73934900 0.38969900 1.0
Ca Ca1 1 0.75000000 0.26065100 0.61030100 1.0
Ca Ca2 1 0.25000000 0.23934900 0.11030100 1.0
Ca Ca3 1 0.75000000 0.76065100 0.88969900 1.0
H H4 1 0.25000000 0.47414500 0.82292700 1.0
H H5 1 0.75000000 0.52585500 0.17707300 1.0
H H6 1 0.25000000 0.97414500 0.67707300 1.0
H H7 1 0.75000000 0.02585500 0.32292700 1.0
H H8 1 0.75000000 0.64440700 0.57245700 1.0
H H9 1 0.25000000 0.35559300 0.42754300 1.0
H H10 1 0.75000000 0.14440700 0.92754300 1.0
H H11 1 0.25000000 0.85559300 0.07245700 1.0
|
[
[
0.8929202499999997,
4.363174226177001,
4.132330372271
],
[
2.67876075,
1.5381987738230003,
2.6386406277290004
],
[
0.8929202499999999,
1.4124877261770001,
6.024126127729001
],
[
2.6787607499999995,
4.4888852738230005,
0.7468448722710005
],
[
0.8929202499999997,
2.798106501085,
1.1989561478830004
],
[
2.67876075,
3.103266498915,
5.572014852117
],
[
0.8929202499999996,
5.748793001085001,
2.1865293521170006
],
[
2.67876075,
0.15257999891500001,
4.584441647883001
],
[
2.6787607499999995,
3.802886070811,
2.8948812542530007
],
[
0.8929202499999999,
2.0984869291890003,
3.8760897457470005
],
[
2.67876075,
0.8521995708110001,
0.4906042457470002
],
[
0.8929202499999996,
5.0491734291890005,
6.280366754253
]
] |
[
[
3.571681,
0,
2.1870238521127088e-16
],
[
-3.613548777512307e-16,
5.901373,
3.613548777512307e-16
],
[
0,
0,
6.770971
]
] |
[
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.674013
| 3.186
| 0
| 62
| 62
|
[
"Ca",
"H"
] |
mp-766810
|
mp-766810
|
LiCo2CuO6
|
# generated using pymatgen
data_LiCo2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64180250
_cell_length_b 2.81761803
_cell_length_c 5.79731000
_cell_angle_alpha 90.00001393
_cell_angle_beta 104.18537071
_cell_angle_gamma 77.75382916
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo2CuO6
_chemical_formula_sum 'Li1 Co2 Cu1 O6'
_cell_volume 102.63487701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66313400 0.66843200 0.16211400 1
Co Co1 1 0.99582000 0.00209000 0.99311600 1
Co Co2 1 0.67731500 0.66134200 0.65862900 1
Cu Cu3 1 0.32529500 0.33735300 0.34947400 1
O O4 1 0.99119100 0.50440400 0.20763600 1
O O5 1 0.37837800 0.81081000 0.57265400 1
O O6 1 0.69614200 0.15192900 0.88871900 1
O O7 1 0.29870200 0.85064900 0.12449900 1
O O8 1 0.66161300 0.16919400 0.43541800 1
O O9 1 0.97907500 0.51046200 0.77440900 1
|
# generated using pymatgen
data_LiCo2CuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.98134035
_cell_length_b 2.81761803
_cell_length_c 5.79731000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.52283914
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo2CuO6
_chemical_formula_sum 'Li2 Co4 Cu2 O12'
_cell_volume 205.26975380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66843400 0.00000000 0.83788600 1.0
Li Li1 1 0.16843400 0.50000000 0.83788600 1.0
Co Co2 1 0.50209100 0.50000000 0.00688400 1.0
Co Co3 1 0.66134350 0.00000000 0.34137100 1.0
Co Co4 1 0.00209100 0.00000000 0.00688400 1.0
Co Co5 1 0.16134350 0.50000000 0.34137100 1.0
Cu Cu6 1 0.83735350 0.50000000 0.65052600 1.0
Cu Cu7 1 0.33735350 0.00000000 0.65052600 1.0
O O8 1 0.50440550 0.00000000 0.79236400 1.0
O O9 1 0.81081200 0.00000000 0.42734600 1.0
O O10 1 0.65193000 0.50000000 0.11128100 1.0
O O11 1 0.85065000 0.00000000 0.87550100 1.0
O O12 1 0.66919450 0.50000000 0.56458200 1.0
O O13 1 0.51046350 0.00000000 0.22559100 1.0
O O14 1 0.00440550 0.50000000 0.79236400 1.0
O O15 1 0.31081200 0.50000000 0.42734600 1.0
O O16 1 0.15193000 0.00000000 0.11128100 1.0
O O17 1 0.35065000 0.50000000 0.87550100 1.0
O O18 1 0.16919450 0.00000000 0.56458200 1.0
O O19 1 0.01046350 0.50000000 0.22559100 1.0
|
[
[
0.862978172966794,
0.9097955933594398,
3.9759308154917004
],
[
2.441508054022837,
5.573439434563046,
4.606729754540144
],
[
0.7293960529078684,
3.6962739915043406,
3.3604877307842838
],
[
1.7168386994398253,
1.9612735802811416,
1.2680189954997163
],
[
1.3005953187602959,
1.1652683779487314,
5.992115899398257
],
[
0.3443441606769647,
3.213776020082515,
1.5864811905156155
],
[
2.0611180419466764,
4.987555855353691,
2.854194670545908
],
[
0.37284757457659745,
0.6986974695440057,
1.7177856832843055
],
[
2.153363137486071,
2.443597577441681,
3.279176688063968
],
[
1.1091423581690494,
4.346039797043381,
5.110057209112258
]
] |
[
[
2.753503827705599,
0,
-0.5976521009681965
],
[
-0.3083637265766109,
5.612072944714461,
-1.420687267288529
],
[
0,
0,
6.641802754270683
]
] |
[
3,
27,
27,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.204965
| 0.291
| 0.062872
| 8
| 8
|
[
"Co",
"Cu",
"Li",
"O"
] |
mp-5145
|
mp-5145
|
Ag3AsSe3
|
# generated using pymatgen
data_Ag3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30856504
_cell_length_b 7.30856504
_cell_length_c 7.30856501
_cell_angle_alpha 103.28571791
_cell_angle_beta 103.28571791
_cell_angle_gamma 103.28572213
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3AsSe3
_chemical_formula_sum 'Ag6 As2 Se6'
_cell_volume 352.92731777
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.01917200 0.58632000 0.24010000 1
Ag Ag1 1 0.58632000 0.24010000 0.01917200 1
Ag Ag2 1 0.24010000 0.01917200 0.58632000 1
Ag Ag3 1 0.74010000 0.08632000 0.51917200 1
Ag Ag4 1 0.08632000 0.51917200 0.74010000 1
Ag Ag5 1 0.51917200 0.74010000 0.08632000 1
As As6 1 0.49694500 0.49694500 0.49694500 1
As As7 1 0.99694500 0.99694500 0.99694500 1
Se Se8 1 0.22366300 0.24234300 0.90765800 1
Se Se9 1 0.24234300 0.90765800 0.22366300 1
Se Se10 1 0.72366300 0.40765800 0.74234300 1
Se Se11 1 0.40765800 0.74234300 0.72366300 1
Se Se12 1 0.74234300 0.72366300 0.40765800 1
Se Se13 1 0.90765800 0.22366300 0.24234300 1
|
# generated using pymatgen
data_Ag3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46213782
_cell_length_b 11.46213782
_cell_length_c 9.30560579
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3AsSe3
_chemical_formula_sum 'Ag18 As6 Se18'
_cell_volume 1058.78196375
_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
Ag Ag0 1 0.73730800 0.04176400 0.28186400 1.0
Ag Ag1 1 0.30445600 0.26269200 0.28186400 1.0
Ag Ag2 1 0.95823600 0.69554400 0.28186400 1.0
Ag Ag3 1 0.29156933 0.92935867 0.44853067 1.0
Ag Ag4 1 0.63778933 0.70843067 0.44853067 1.0
Ag Ag5 1 0.07064133 0.36221067 0.44853067 1.0
Ag Ag6 1 0.40397467 0.37509733 0.61519733 1.0
Ag Ag7 1 0.97112267 0.59602533 0.61519733 1.0
Ag Ag8 1 0.62490267 0.02887733 0.61519733 1.0
Ag Ag9 1 0.95823600 0.26269200 0.78186400 1.0
Ag Ag10 1 0.30445600 0.04176400 0.78186400 1.0
Ag Ag11 1 0.73730800 0.69554400 0.78186400 1.0
Ag Ag12 1 0.07064133 0.70843067 0.94853067 1.0
Ag Ag13 1 0.63778933 0.92935867 0.94853067 1.0
Ag Ag14 1 0.29156933 0.36221067 0.94853067 1.0
Ag Ag15 1 0.62490267 0.59602533 0.11519733 1.0
Ag Ag16 1 0.97112267 0.37509733 0.11519733 1.0
Ag Ag17 1 0.40397467 0.02887733 0.11519733 1.0
As As18 1 0.00000000 0.00000000 0.49694500 1.0
As As19 1 0.00000000 0.00000000 0.99694500 1.0
As As20 1 0.66666667 0.33333333 0.83027833 1.0
As As21 1 0.66666667 0.33333333 0.33027833 1.0
As As22 1 0.33333333 0.66666667 0.16361167 1.0
As As23 1 0.33333333 0.66666667 0.66361167 1.0
Se Se24 1 0.76577500 0.55023000 0.45788800 1.0
Se Se25 1 0.78445500 0.23422500 0.45788800 1.0
Se Se26 1 0.09910833 0.88221167 0.62455467 1.0
Se Se27 1 0.78310333 0.90089167 0.62455467 1.0
Se Se28 1 0.11778833 0.21689667 0.62455467 1.0
Se Se29 1 0.44977000 0.21554500 0.45788800 1.0
Se Se30 1 0.43244167 0.88356333 0.79122133 1.0
Se Se31 1 0.45112167 0.56755833 0.79122133 1.0
Se Se32 1 0.76577500 0.21554500 0.95788800 1.0
Se Se33 1 0.44977000 0.23422500 0.95788800 1.0
Se Se34 1 0.78445500 0.55023000 0.95788800 1.0
Se Se35 1 0.11643667 0.54887833 0.79122133 1.0
Se Se36 1 0.09910833 0.21689667 0.12455467 1.0
Se Se37 1 0.11778833 0.90089167 0.12455467 1.0
Se Se38 1 0.43244167 0.54887833 0.29122133 1.0
Se Se39 1 0.11643667 0.56755833 0.29122133 1.0
Se Se40 1 0.45112167 0.88356333 0.29122133 1.0
Se Se41 1 0.78310333 0.88221167 0.12455467 1.0
|
[
[
0.860840890213065,
6.658795103542037,
3.211618032317554
],
[
4.527169559637093,
2.8084540392742356,
5.197346619453399
],
[
5.3638257690610525,
5.158925315327044,
0.09974922692316303
],
[
5.94737365893121,
1.7644488609731528,
1.543064114453399
],
[
1.480972668463821,
6.202930493628126,
-0.4426644726824468
],
[
0.8281788318396449,
3.2643186491881457,
5.433592206858728
],
[
2.510557410251159,
3.4152167054899936,
1.9867875816681282
],
[
0.015246350574623778,
0.020740251136102478,
0.012065551603693811
],
[
3.7415345120061825,
5.270515334287474,
-1.9015481810348878
],
[
-0.9511791802989219,
5.143697693952812,
4.246284710033614
],
[
3.6268244603624953,
1.8760388799335834,
0.42410402097501787
],
[
0.5755540793889884,
4.021381943849785,
0.5920022050336141
],
[
1.4187388156721763,
1.749221239598922,
3.4322947989006765
],
[
5.326073083392936,
0.6269054894958935,
4.078386525975018
]
] |
[
[
7.112959971414461,
0,
-1.6795604749355655
],
[
-2.1223378520613907,
6.788952908707782,
-1.6795604749355657
],
[
0,
0,
7.30856501
]
] |
[
47,
47,
47,
47,
47,
47,
33,
33,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.296766
| 1.1105
| 0.011623
| 161
| 161
|
[
"Ag",
"As",
"Se"
] |
mp-1039073
|
mp-1039073
|
Mg3Bi
|
# generated using pymatgen
data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62892100
_cell_length_b 4.62892100
_cell_length_c 4.62892100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Bi
_chemical_formula_sum 'Mg3 Bi1'
_cell_volume 99.18347192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62892100
_cell_length_b 4.62892100
_cell_length_c 4.62892100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Bi
_chemical_formula_sum 'Mg3 Bi1'
_cell_volume 99.18347192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.3144605,
2.3144605,
2.8343966430779826e-16
],
[
2.3144605,
0,
2.3144605
],
[
-1.4171983215389913e-16,
2.3144605,
2.3144605
],
[
0,
0,
0
]
] |
[
[
4.628921,
0,
2.8343966430779826e-16
],
[
-2.8343966430779826e-16,
4.628921,
2.8343966430779826e-16
],
[
0,
0,
4.628921
]
] |
[
12,
12,
12,
83
] |
[
1,
1,
1
] | -0.103365
| 0
| 0.028829
| 221
| 221
|
[
"Mg",
"Bi"
] |
mp-865944
|
mp-865944
|
ThSnRu2
|
# generated using pymatgen
data_ThSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81267058
_cell_length_b 4.81267058
_cell_length_c 4.81267058
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSnRu2
_chemical_formula_sum 'Th1 Sn1 Ru2'
_cell_volume 78.82126650
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ThSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80614401
_cell_length_b 6.80614401
_cell_length_c 6.80614401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSnRu2
_chemical_formula_sum 'Th4 Sn4 Ru8'
_cell_volume 315.28506675
_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 0.00000000 0.50000000 0.50000000 1.0
Th Th2 1 0.50000000 0.00000000 0.50000000 1.0
Th Th3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.778596654883992,
1.9647645368507285,
4.812670579999999
],
[
4.167894982325988,
2.947146805276093,
7.219005869999999
],
[
1.3892983274419963,
0.9823822684253647,
2.40633529
]
] |
[
[
4.167894982325989,
0,
2.4063352899999995
],
[
1.3892983274419957,
3.929529073701457,
2.4063352899999995
],
[
0,
0,
4.81267058
]
] |
[
90,
50,
44,
44
] |
[
1,
1,
1
] | -0.409302
| 0
| 0
| 225
| 225
|
[
"Th",
"Sn",
"Ru"
] |
mp-1207559
|
mp-1207559
|
Yb3H2Pb
|
# generated using pymatgen
data_Yb3H2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17891601
_cell_length_b 7.17891601
_cell_length_c 5.31308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.29431409
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3H2Pb
_chemical_formula_sum 'Yb6 H4 Pb2'
_cell_volume 265.34239590
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89125700 0.10874300 0.75000000 1
Yb Yb1 1 0.10874300 0.89125700 0.25000000 1
Yb Yb2 1 0.81473000 0.59207500 0.75000000 1
Yb Yb3 1 0.18527000 0.40792500 0.25000000 1
Yb Yb4 1 0.40792500 0.18527000 0.75000000 1
Yb Yb5 1 0.59207500 0.81473000 0.25000000 1
H H6 1 0.15083600 0.15083600 0.50000000 1
H H7 1 0.84916400 0.84916400 0.50000000 1
H H8 1 0.84916400 0.84916400 0.00000000 1
H H9 1 0.15083600 0.15083600 0.00000000 1
Pb Pb10 1 0.30767800 0.69232200 0.75000000 1
Pb Pb11 1 0.69232200 0.30767800 0.25000000 1
|
# generated using pymatgen
data_Yb3H2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81047600
_cell_length_b 11.33679200
_cell_length_c 5.31308900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3H2Pb
_chemical_formula_sum 'Yb12 H8 Pb4'
_cell_volume 530.68479210
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.60874300 0.75000000 1.0
Yb Yb1 1 0.50000000 0.39125700 0.25000000 1.0
Yb Yb2 1 0.70340250 0.88867250 0.75000000 1.0
Yb Yb3 1 0.29659750 0.11132750 0.25000000 1.0
Yb Yb4 1 0.29659750 0.88867250 0.75000000 1.0
Yb Yb5 1 0.70340250 0.11132750 0.25000000 1.0
Yb Yb6 1 0.00000000 0.10874300 0.75000000 1.0
Yb Yb7 1 0.00000000 0.89125700 0.25000000 1.0
Yb Yb8 1 0.20340250 0.38867250 0.75000000 1.0
Yb Yb9 1 0.79659750 0.61132750 0.25000000 1.0
Yb Yb10 1 0.79659750 0.38867250 0.75000000 1.0
Yb Yb11 1 0.20340250 0.61132750 0.25000000 1.0
H H12 1 0.15083600 0.00000000 0.50000000 1.0
H H13 1 0.84916400 0.00000000 0.50000000 1.0
H H14 1 0.84916400 0.00000000 0.00000000 1.0
H H15 1 0.15083600 0.00000000 0.00000000 1.0
H H16 1 0.65083600 0.50000000 0.50000000 1.0
H H17 1 0.34916400 0.50000000 0.50000000 1.0
H H18 1 0.34916400 0.50000000 0.00000000 1.0
H H19 1 0.65083600 0.50000000 0.00000000 1.0
Pb Pb20 1 0.50000000 0.19232200 0.75000000 1.0
Pb Pb21 1 0.50000000 0.80767800 0.25000000 1.0
Pb Pb22 1 0.00000000 0.69232200 0.75000000 1.0
Pb Pb23 1 0.00000000 0.30767800 0.25000000 1.0
|
[
[
1.32827225,
0.7564879131959633,
6.205512743006699
],
[
3.9848167499999994,
6.200170567772589,
-0.7990915447911022
],
[
1.3282722499999997,
4.118863570119456,
4.799428375140048
],
[
3.98481675,
2.8377949108490963,
0.606992823075547
],
[
1.3282722499999993,
1.2888601167690439,
2.6000691995999534
],
[
3.9848167499999994,
5.667798364199508,
2.806351998615643
],
[
2.6565445,
1.0493145386353726,
0.8154829478540477
],
[
2.656544499999999,
5.9073439423331795,
4.59093825036155
],
[
-3.617204925220417e-16,
5.9073439423331795,
4.59093825036155
],
[
5.313089,
1.0493145386353726,
0.8154829478540478
],
[
1.3282722499999997,
4.81624771286111,
0.9816573670405777
],
[
3.98481675,
2.1404107681074422,
4.424763831175019
]
] |
[
[
5.313089,
0,
3.2533287187175056e-16
],
[
-4.2597247707397128e-16,
6.956658480968552,
-1.7724948117844042
],
[
0,
0,
7.17891601
]
] |
[
70,
70,
70,
70,
70,
70,
1,
1,
1,
1,
82,
82
] |
[
1,
1,
1
] | -0.590262
| 0
| 0.045049
| 63
| 63
|
[
"H",
"Pb",
"Yb"
] |
mp-1295063
|
mp-1295063
|
MnZnPO5
|
# generated using pymatgen
data_MnZnPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55340480
_cell_length_b 6.98104989
_cell_length_c 8.29658276
_cell_angle_alpha 89.99807947
_cell_angle_beta 41.69475634
_cell_angle_gamma 72.20489370
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnPO5
_chemical_formula_sum 'Mn2 Zn2 P2 O10'
_cell_volume 190.03203430
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49944700 0.48609700 0.99475600 1
Mn Mn1 1 0.49946700 0.98622200 0.99643000 1
Zn Zn2 1 0.50223300 0.23012300 0.68002400 1
Zn Zn3 1 0.50302900 0.73010700 0.30794300 1
P P4 1 0.49847500 0.23617600 0.35745100 1
P P5 1 0.49792500 0.73626900 0.63504800 1
O O6 1 0.46137500 0.06508100 0.26931800 1
O O7 1 0.53537800 0.40875000 0.23348300 1
O O8 1 0.53556900 0.90851100 0.72203100 1
O O9 1 0.45903900 0.56528200 0.76090700 1
O O10 1 0.86192400 0.63138400 0.32972400 1
O O11 1 0.13639600 0.84020100 0.69133500 1
O O12 1 0.13635500 0.33999600 0.66258500 1
O O13 1 0.86203700 0.13116100 0.29932800 1
O O14 1 0.49914200 0.73589500 0.08116300 1
O O15 1 0.49894000 0.23587400 0.91048800 1
|
# generated using pymatgen
data_MnZnPO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38782858
_cell_length_b 8.29658276
_cell_length_c 6.98104989
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.34970495
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnPO5
_chemical_formula_sum 'Mn4 Zn4 P4 O20'
_cell_volume 380.06411532
_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 0.50000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.50000000 0.31249200 0.25000000 1.0
Zn Zn5 1 0.00000000 0.18750800 0.75000000 1.0
Zn Zn6 1 0.00000000 0.81249200 0.25000000 1.0
Zn Zn7 1 0.50000000 0.68750800 0.75000000 1.0
P P8 1 0.00000000 0.13694400 0.25000000 1.0
P P9 1 0.50000000 0.36305600 0.75000000 1.0
P P10 1 0.50000000 0.63694400 0.25000000 1.0
P P11 1 0.00000000 0.86305600 0.75000000 1.0
O O12 1 0.98011700 0.24362700 0.42107850 1.0
O O13 1 0.01988300 0.24362700 0.07892150 1.0
O O14 1 0.51988300 0.25637300 0.57892150 1.0
O O15 1 0.48011700 0.25637300 0.92107850 1.0
O O16 1 0.68039150 0.48294650 0.85477550 1.0
O O17 1 0.81960850 0.98294650 0.64522450 1.0
O O18 1 0.81960850 0.01705350 0.14522450 1.0
O O19 1 0.68039150 0.51705350 0.35477550 1.0
O O20 1 0.00000000 0.41289850 0.75000000 1.0
O O21 1 0.50000000 0.08710150 0.25000000 1.0
O O22 1 0.48011700 0.74362700 0.42107850 1.0
O O23 1 0.51988300 0.74362700 0.07892150 1.0
O O24 1 0.01988300 0.75637300 0.57892150 1.0
O O25 1 0.98011700 0.75637300 0.92107850 1.0
O O26 1 0.18039150 0.98294650 0.85477550 1.0
O O27 1 0.31960850 0.48294650 0.64522450 1.0
O O28 1 0.31960850 0.51705350 0.14522450 1.0
O O29 1 0.18039150 0.01705350 0.35477550 1.0
O O30 1 0.50000000 0.91289850 0.75000000 1.0
O O31 1 0.00000000 0.58710150 0.25000000 1.0
|
[
[
1.4623462365025919,
5.12100773321547,
0.8470082708484347
],
[
1.4513490131432978,
5.129625491686296,
4.338440256583594
],
[
3.4953410367317277,
3.500766180623306,
-0.935318125954663
],
[
0.6242806137644424,
1.5852917543493792,
4.253540768036531
],
[
0.32624919701302474,
1.8401591297218647,
0.7976685425101964
],
[
3.81074575117029,
3.2692295587692035,
2.590788314303491
],
[
1.0958387367022713,
1.3864501050449805,
-0.45974474942411586
],
[
0.9376843230719066,
1.2019713865252863,
2.0650134743529245
],
[
3.045761892149783,
3.717018379000779,
3.857131826443195
],
[
3.1974928175781656,
3.917152177275416,
1.3311572905858808
],
[
3.8725419565482584,
1.6974204265435315,
2.4762744163952752
],
[
0.0684819828433196,
3.5589952523458193,
4.399970245439033
],
[
0.2557535823598959,
3.4109901412130936,
0.9079366047727041
],
[
4.069708543655162,
1.5409417010482174,
-1.0156239724029654
],
[
2.120322213698386,
0.41782743773444686,
4.287287008544636
],
[
2.0132961182363003,
4.68719574347869,
-0.9006948899936152
]
] |
[
[
5.287704918854895,
0,
-1.6971981510067666
],
[
-1.218549119924341,
5.14800386548608,
-1.6969200531046067
],
[
0,
0,
6.98104989
]
] |
[
25,
25,
30,
30,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.28736
| 2.3451
| 0.028604
| 15
| 15
|
[
"Mn",
"O",
"P",
"Zn"
] |
mp-977367
|
mp-977367
|
CdInRh2
|
# generated using pymatgen
data_CdInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57679531
_cell_length_b 4.57679531
_cell_length_c 4.57679531
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdInRh2
_chemical_formula_sum 'Cd1 In1 Rh2'
_cell_volume 67.79059901
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CdInRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47256600
_cell_length_b 6.47256600
_cell_length_c 6.47256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdInRh2
_chemical_formula_sum 'Cd4 In4 Rh8'
_cell_volume 271.16239598
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6424140042543165,
1.868468861110526,
4.57679531
],
[
0,
0,
0
],
[
3.9636210063814743,
2.8027032916657886,
6.8651929649999985
],
[
1.321207002127158,
0.9342344305552623,
2.288397655
]
] |
[
[
3.963621006381475,
0,
2.2883976549999994
],
[
1.3212070021271571,
3.736937722221051,
2.288397655
],
[
0,
0,
4.576795309999999
]
] |
[
48,
49,
45,
45
] |
[
1,
1,
1
] | -0.296404
| 0
| 0
| 225
| 225
|
[
"Cd",
"In",
"Rh"
] |
mp-19845
|
mp-19845
|
TiPbO3
|
# generated using pymatgen
data_TiPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96904900
_cell_length_b 3.96904900
_cell_length_c 3.96904900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPbO3
_chemical_formula_sum 'Ti1 Pb1 O3'
_cell_volume 62.52581792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TiPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96904900
_cell_length_b 3.96904900
_cell_length_c 3.96904900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPbO3
_chemical_formula_sum 'Ti1 Pb1 O3'
_cell_volume 62.52581792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.50000000 1.0
O O3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
1.9845244999999998,
1.9845245,
1.9845245000000002
],
[
0,
0,
0
],
[
1.9845245,
0,
1.9845245000000002
],
[
1.9845244999999998,
1.9845245,
2.430341576754502e-16
],
[
-1.215170788377251e-16,
1.9845245,
1.9845245000000002
]
] |
[
[
3.969049,
0,
2.430341576754502e-16
],
[
-2.430341576754502e-16,
3.969049,
2.430341576754502e-16
],
[
0,
0,
3.969049
]
] |
[
22,
82,
8,
8,
8
] |
[
1,
1,
1
] | -2.689368
| 1.7601
| 0.041222
| 221
| 221
|
[
"Ti",
"Pb",
"O"
] |
mp-1210767
|
mp-1210767
|
Pr12InCo6
|
# generated using pymatgen
data_Pr12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77291528
_cell_length_b 8.77291528
_cell_length_c 8.77291528
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr12InCo6
_chemical_formula_sum 'Pr12 In1 Co6'
_cell_volume 519.76845190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80928800 0.69424100 0.50352900 1
Pr Pr1 1 0.19071200 0.30575900 0.49647100 1
Pr Pr2 1 0.19071200 0.69424100 0.88495400 1
Pr Pr3 1 0.80928800 0.30575900 0.11504600 1
Pr Pr4 1 0.69424100 0.50352900 0.80928800 1
Pr Pr5 1 0.30575900 0.49647100 0.19071200 1
Pr Pr6 1 0.69424100 0.88495400 0.19071200 1
Pr Pr7 1 0.30575900 0.11504600 0.80928800 1
Pr Pr8 1 0.50352900 0.80928800 0.69424100 1
Pr Pr9 1 0.49647100 0.19071200 0.30575900 1
Pr Pr10 1 0.11504600 0.80928800 0.30575900 1
Pr Pr11 1 0.88495400 0.19071200 0.69424100 1
In In12 1 0.00000000 0.00000000 0.00000000 1
Co Co13 1 0.88860300 0.38860300 0.50000000 1
Co Co14 1 0.11139700 0.61139700 0.50000000 1
Co Co15 1 0.38860300 0.50000000 0.88860300 1
Co Co16 1 0.61139700 0.50000000 0.11139700 1
Co Co17 1 0.50000000 0.88860300 0.38860300 1
Co Co18 1 0.50000000 0.11139700 0.61139700 1
|
# generated using pymatgen
data_Pr12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13009000
_cell_length_b 10.13009000
_cell_length_c 10.13009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr12InCo6
_chemical_formula_sum 'Pr24 In2 Co12'
_cell_volume 1039.53690305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30928800 0.50000000 0.19424100 1.0
Pr Pr1 1 0.19071200 0.00000000 0.30575900 1.0
Pr Pr2 1 0.19071200 0.00000000 0.69424100 1.0
Pr Pr3 1 0.30928800 0.50000000 0.80575900 1.0
Pr Pr4 1 0.50000000 0.19424100 0.30928800 1.0
Pr Pr5 1 0.00000000 0.30575900 0.19071200 1.0
Pr Pr6 1 0.00000000 0.69424100 0.19071200 1.0
Pr Pr7 1 0.50000000 0.80575900 0.30928800 1.0
Pr Pr8 1 0.19424100 0.30928800 0.50000000 1.0
Pr Pr9 1 0.30575900 0.19071200 0.00000000 1.0
Pr Pr10 1 0.80575900 0.30928800 0.50000000 1.0
Pr Pr11 1 0.69424100 0.19071200 0.00000000 1.0
Pr Pr12 1 0.80928800 0.00000000 0.69424100 1.0
Pr Pr13 1 0.69071200 0.50000000 0.80575900 1.0
Pr Pr14 1 0.69071200 0.50000000 0.19424100 1.0
Pr Pr15 1 0.80928800 0.00000000 0.30575900 1.0
Pr Pr16 1 0.00000000 0.69424100 0.80928800 1.0
Pr Pr17 1 0.50000000 0.80575900 0.69071200 1.0
Pr Pr18 1 0.50000000 0.19424100 0.69071200 1.0
Pr Pr19 1 0.00000000 0.30575900 0.80928800 1.0
Pr Pr20 1 0.69424100 0.80928800 0.00000000 1.0
Pr Pr21 1 0.80575900 0.69071200 0.50000000 1.0
Pr Pr22 1 0.30575900 0.80928800 0.00000000 1.0
Pr Pr23 1 0.19424100 0.69071200 0.50000000 1.0
In In24 1 0.00000000 0.00000000 0.00000000 1.0
In In25 1 0.50000000 0.50000000 0.50000000 1.0
Co Co26 1 0.50000000 0.38860300 0.00000000 1.0
Co Co27 1 0.00000000 0.11139700 0.50000000 1.0
Co Co28 1 0.38860300 0.00000000 0.50000000 1.0
Co Co29 1 0.11139700 0.50000000 0.00000000 1.0
Co Co30 1 0.00000000 0.50000000 0.38860300 1.0
Co Co31 1 0.50000000 0.00000000 0.11139700 1.0
Co Co32 1 0.00000000 0.88860300 0.50000000 1.0
Co Co33 1 0.50000000 0.61139700 0.00000000 1.0
Co Co34 1 0.88860300 0.50000000 0.00000000 1.0
Co Co35 1 0.61139700 0.00000000 0.50000000 1.0
Co Co36 1 0.50000000 0.00000000 0.88860300 1.0
Co Co37 1 0.00000000 0.50000000 0.61139700 1.0
|
[
[
3.317695909439947,
1.3660806082265722,
0.672865055625376
],
[
0.81789601487097,
5.796974722463539,
2.2514400370596834
],
[
-2.395314164601261,
5.796967559408207,
-0.0206426692783638
],
[
6.530906088912178,
1.3660877712819035,
2.944947761963423
],
[
-1.2936834589871675,
4.972886695833633,
5.1757451307240165
],
[
5.4292753832980845,
2.1901686348564775,
-2.2514400380389574
],
[
3.822668225766007,
4.9728938588889635,
0.020636820444431138
],
[
0.31292369854491037,
2.1901614718011477,
2.903668272240628
],
[
2.0532014582545655,
0.8240880266299048,
5.869249931693564
],
[
2.0823904660563515,
6.338967304060207,
-2.944944839008505
],
[
3.6598044801947185,
3.6068060876070613,
3.5971613759898022
],
[
0.4757874441161989,
3.5562492430830503,
-0.6728562833047421
],
[
0,
0,
0
],
[
0.4606925335924635,
6.365112456017225,
-0.6515176290363233
],
[
3.6748993907184535,
0.7979428746728859,
3.575822721721382
],
[
-1.6071034285629944,
4.379470540017942,
2.272787464621147
],
[
5.742695352873912,
2.7835847906721685,
0.6515176280639121
],
[
2.9891810293403847,
3.5815276653450554,
-2.2727874648377946
],
[
1.1464108949705323,
3.581527665345056,
5.197092557522854
]
] |
[
[
8.271183848621833,
0,
-2.92430509462988
],
[
-4.1355919243109165,
7.163055330690112,
-2.9243050926850604
],
[
0,
0,
8.77291528
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
49,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.114121
| 0
| 0
| 204
| 204
|
[
"Co",
"In",
"Pr"
] |
mp-1221073
|
mp-1221073
|
NaCeS2
|
# generated using pymatgen
data_NaCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09700456
_cell_length_b 7.09700456
_cell_length_c 7.09700527
_cell_angle_alpha 33.93030046
_cell_angle_beta 33.93030046
_cell_angle_gamma 33.93030293
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeS2
_chemical_formula_sum 'Na1 Ce1 S2'
_cell_volume 99.26375895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.25578100 0.25578100 0.25578100 1
S S3 1 0.74421900 0.74421900 0.74421900 1
|
# generated using pymatgen
data_NaCeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14166996
_cell_length_b 4.14166996
_cell_length_c 20.04612192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeS2
_chemical_formula_sum 'Na3 Ce3 S6'
_cell_volume 297.79127838
_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
Na Na0 1 0.33333333 0.66666667 0.16666667 1.0
Na Na1 1 1.00000000 1.00000000 0.50000000 1.0
Na Na2 1 0.66666667 0.33333333 0.83333333 1.0
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce4 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.00000000 0.00000000 0.25578100 1.0
S S7 1 0.66666667 0.33333333 0.07755233 1.0
S S8 1 0.66666667 0.33333333 0.58911433 1.0
S S9 1 0.33333333 0.66666667 0.41088567 1.0
S S10 1 0.33333333 0.66666667 0.92244767 1.0
S S11 1 0.00000000 0.00000000 0.74421900 1.0
|
[
[
2.8789077146328212,
1.7653594354195872,
4.757001085229309
],
[
0,
0,
0
],
[
1.4727397883129953,
0.9030908035021148,
2.2693898392985963
],
[
4.2850756409526465,
2.627628067337059,
7.244612331160024
]
] |
[
[
3.9614342299443566,
0,
1.2084984502293088
],
[
1.7963811993212861,
3.5307188708391744,
1.2084984502293088
],
[
0,
0,
7.09700527
]
] |
[
11,
58,
16,
16
] |
[
1,
1,
1
] | -1.99932
| 0
| 0
| 166
| 166
|
[
"Ce",
"Na",
"S"
] |
mp-1104855
|
mp-1104855
|
Yb(MnAl2)4
|
# generated using pymatgen
data_Yb(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17335200
_cell_length_b 6.72566472
_cell_length_c 6.72566472
_cell_angle_alpha 81.49385490
_cell_angle_beta 67.38122519
_cell_angle_gamma 67.38122519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(MnAl2)4
_chemical_formula_sum 'Yb1 Mn4 Al8'
_cell_volume 199.39998885
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1
Al Al5 1 0.00000000 0.33176000 0.66824000 1
Al Al6 1 0.00000000 0.66824000 0.33176000 1
Al Al7 1 0.66824000 0.33176000 0.33176000 1
Al Al8 1 0.33176000 0.66824000 0.66824000 1
Al Al9 1 0.50000000 0.77354100 0.22645900 1
Al Al10 1 0.50000000 0.22645900 0.77354100 1
Al Al11 1 0.72645900 0.77354100 0.77354100 1
Al Al12 1 0.27354100 0.22645900 0.22645900 1
|
# generated using pymatgen
data_Yb(MnAl2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77994000
_cell_length_b 8.77994000
_cell_length_c 5.17335200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(MnAl2)4
_chemical_formula_sum 'Yb2 Mn8 Al16'
_cell_volume 398.79997763
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn2 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn6 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.75000000 0.25000000 1.0
Al Al10 1 0.33176000 0.00000000 0.00000000 1.0
Al Al11 1 0.66824000 0.00000000 0.00000000 1.0
Al Al12 1 0.50000000 0.83176000 0.50000000 1.0
Al Al13 1 0.50000000 0.16824000 0.50000000 1.0
Al Al14 1 0.77354100 0.00000000 0.50000000 1.0
Al Al15 1 0.22645900 0.00000000 0.50000000 1.0
Al Al16 1 0.50000000 0.27354100 0.00000000 1.0
Al Al17 1 0.50000000 0.72645900 0.00000000 1.0
Al Al18 1 0.83176000 0.50000000 0.50000000 1.0
Al Al19 1 0.16824000 0.50000000 0.50000000 1.0
Al Al20 1 0.00000000 0.33176000 0.00000000 1.0
Al Al21 1 0.00000000 0.66824000 0.00000000 1.0
Al Al22 1 0.27354100 0.50000000 0.00000000 1.0
Al Al23 1 0.72645900 0.50000000 0.00000000 1.0
Al Al24 1 0.00000000 0.77354100 0.50000000 1.0
Al Al25 1 0.00000000 0.22645900 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.387719851718101,
0,
4.3576623145483335
],
[
0,
0,
3.3628323598891026
],
[
3.5815797777603304,
3.1041775559471856,
1.4922449319240632
],
[
1.1938599260422298,
3.1041775559471856,
7.223079697043038
],
[
3.1798697899689135,
4.148671219972294,
5.819232932674984
],
[
3.983289765551748,
2.059683891922077,
3.8909216509513476
],
[
1.59556991395692,
4.148671219972294,
2.8960916962485213
],
[
0.7921499381275409,
2.059683891922077,
4.824402978059349
],
[
1.8469992019008372,
1.4059378902844866,
2.292629064703967
],
[
5.316160353619824,
4.802417221609884,
7.417525518922364
],
[
2.928440501701296,
1.4059378902844866,
6.422695564334016
],
[
4.234719053819366,
4.802417221609884,
3.287459019292315
]
] |
[
[
4.775439703436202,
0,
1.9896599093184613
],
[
2.387719852084459,
6.208355111894371,
0.994829954529665
],
[
0,
0,
6.725664719778205
]
] |
[
70,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.278499
| 0
| 0.011784
| 139
| 139
|
[
"Al",
"Mn",
"Yb"
] |
mp-1206552
|
mp-1206552
|
BaBiBrO2
|
# generated using pymatgen
data_BaBiBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48071071
_cell_length_b 7.48071071
_cell_length_c 5.84956500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.04795456
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiBrO2
_chemical_formula_sum 'Ba2 Bi2 Br2 O4'
_cell_volume 243.08333569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61155500 0.38844500 0.25000000 1
Ba Ba1 1 0.38844500 0.61155500 0.75000000 1
Bi Bi2 1 0.92769100 0.07230900 0.25000000 1
Bi Bi3 1 0.07230900 0.92769100 0.75000000 1
Br Br4 1 0.25387900 0.74612100 0.25000000 1
Br Br5 1 0.74612100 0.25387900 0.75000000 1
O O6 1 0.22574200 0.22574200 0.00000000 1
O O7 1 0.77425800 0.77425800 0.00000000 1
O O8 1 0.77425800 0.77425800 0.50000000 1
O O9 1 0.22574200 0.22574200 0.50000000 1
|
# generated using pymatgen
data_BaBiBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07963800
_cell_length_b 13.67048400
_cell_length_c 5.84956500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiBrO2
_chemical_formula_sum 'Ba4 Bi4 Br4 O8'
_cell_volume 486.16667116
_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 0.38844500 0.75000000 1.0
Ba Ba1 1 0.50000000 0.11155500 0.25000000 1.0
Ba Ba2 1 0.50000000 0.88844500 0.75000000 1.0
Ba Ba3 1 0.00000000 0.61155500 0.25000000 1.0
Bi Bi4 1 0.00000000 0.07230900 0.75000000 1.0
Bi Bi5 1 0.50000000 0.42769100 0.25000000 1.0
Bi Bi6 1 0.50000000 0.57230900 0.75000000 1.0
Bi Bi7 1 0.00000000 0.92769100 0.25000000 1.0
Br Br8 1 0.50000000 0.24612100 0.75000000 1.0
Br Br9 1 0.00000000 0.25387900 0.25000000 1.0
Br Br10 1 0.00000000 0.74612100 0.75000000 1.0
Br Br11 1 0.50000000 0.75387900 0.25000000 1.0
O O12 1 0.77425800 0.00000000 0.00000000 1.0
O O13 1 0.22574200 0.00000000 0.00000000 1.0
O O14 1 0.22574200 0.00000000 0.50000000 1.0
O O15 1 0.77425800 0.00000000 0.50000000 1.0
O O16 1 0.27425800 0.50000000 0.00000000 1.0
O O17 1 0.72574200 0.50000000 0.00000000 1.0
O O18 1 0.72574200 0.50000000 0.50000000 1.0
O O19 1 0.27425800 0.50000000 0.50000000 1.0
|
[
[
4.387173750000001,
2.1578352892995523,
4.852040992924225
],
[
1.462391250000002,
3.3972247302644853,
0.15818264537276405
],
[
4.3871737500000005,
0.4016808349546545,
0.9032069717910081
],
[
1.4623912500000027,
5.153379184609382,
4.107016666505983
],
[
4.387173750000002,
4.14474693685714,
1.8390377168856975
],
[
1.4623912500000011,
1.4103130827068975,
3.171185921411291
],
[
5.849565000000002,
4.301049660627613,
5.56791633083737
],
[
4.801064808354144e-16,
1.2540103589364244,
-0.5576926925403808
],
[
2.9247825000000005,
1.2540103589364244,
-0.5576926925403806
],
[
2.924782500000002,
4.301049660627613,
5.56791633083737
]
] |
[
[
5.849565,
0,
3.581825526827194e-16
],
[
2.12679289115634e-15,
5.555060019564038,
-2.470487071703013
],
[
0,
0,
7.480710710000001
]
] |
[
56,
56,
83,
83,
35,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.32601
| 3.0706
| 0
| 63
| 63
|
[
"Ba",
"Bi",
"Br",
"O"
] |
mp-1018660
|
mp-1018660
|
CeCoSi
|
# generated using pymatgen
data_CeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00042300
_cell_length_b 4.00042300
_cell_length_c 6.82777800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoSi
_chemical_formula_sum 'Ce2 Co2 Si2'
_cell_volume 109.26755442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.32292600 1
Ce Ce1 1 0.50000000 0.00000000 0.67707400 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.82382100 1
Si Si5 1 0.50000000 0.00000000 0.17617900 1
|
# generated using pymatgen
data_CeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00042300
_cell_length_b 4.00042300
_cell_length_c 6.82777800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCoSi
_chemical_formula_sum 'Ce2 Co2 Si2'
_cell_volume 109.26755442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.32292600 1.0
Ce Ce1 1 0.50000000 0.00000000 0.67707400 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.82382100 1.0
Si Si5 1 0.50000000 0.00000000 0.17617900 1.0
|
[
[
-1.224776305546363e-16,
2.0002115,
2.204867038428
],
[
2.0002115,
0,
4.622910961572
],
[
0,
0,
0
],
[
2.0002115,
2.0002115,
2.449552611092726e-16
],
[
-1.224776305546363e-16,
2.0002115,
5.6248668997380005
],
[
2.0002115,
0,
1.202911100262
]
] |
[
[
4.000423,
0,
2.449552611092726e-16
],
[
-2.449552611092726e-16,
4.000423,
2.449552611092726e-16
],
[
0,
0,
6.827778
]
] |
[
58,
58,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.645442
| 0
| 0
| 129
| 129
|
[
"Ce",
"Co",
"Si"
] |
mp-542023
|
mp-542023
|
Sc2FeB2Rh5
|
# generated using pymatgen
data_Sc2FeB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32826800
_cell_length_b 9.32826800
_cell_length_c 3.08426000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2FeB2Rh5
_chemical_formula_sum 'Sc4 Fe2 B4 Rh10'
_cell_volume 268.38176900
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82476600 0.32476600 0.00000000 1
Sc Sc1 1 0.32476600 0.17523400 0.00000000 1
Sc Sc2 1 0.67523400 0.82476600 0.00000000 1
Sc Sc3 1 0.17523400 0.67523400 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
B B6 1 0.62430600 0.12430600 0.00000000 1
B B7 1 0.12430600 0.37569400 0.00000000 1
B B8 1 0.87569400 0.62430600 0.00000000 1
B B9 1 0.37569400 0.87569400 0.00000000 1
Rh Rh10 1 0.07065500 0.21584900 0.50000000 1
Rh Rh11 1 0.21584900 0.92934500 0.50000000 1
Rh Rh12 1 0.78415100 0.07065500 0.50000000 1
Rh Rh13 1 0.92934500 0.78415100 0.50000000 1
Rh Rh14 1 0.42934500 0.71584900 0.50000000 1
Rh Rh15 1 0.57065500 0.28415100 0.50000000 1
Rh Rh16 1 0.71584900 0.57065500 0.50000000 1
Rh Rh17 1 0.28415100 0.42934500 0.50000000 1
Rh Rh18 1 0.50000000 0.00000000 0.50000000 1
Rh Rh19 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2FeB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32826800
_cell_length_b 9.32826800
_cell_length_c 3.08426000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2FeB2Rh5
_chemical_formula_sum 'Sc4 Fe2 B4 Rh10'
_cell_volume 268.38176900
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32476600 0.82476600 0.00000000 1.0
Sc Sc1 1 0.17523400 0.32476600 0.00000000 1.0
Sc Sc2 1 0.82476600 0.67523400 0.00000000 1.0
Sc Sc3 1 0.67523400 0.17523400 0.00000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1.0
B B6 1 0.12430600 0.62430600 0.00000000 1.0
B B7 1 0.37569400 0.12430600 0.00000000 1.0
B B8 1 0.62430600 0.87569400 0.00000000 1.0
B B9 1 0.87569400 0.37569400 0.00000000 1.0
Rh Rh10 1 0.21584900 0.07065500 0.50000000 1.0
Rh Rh11 1 0.92934500 0.21584900 0.50000000 1.0
Rh Rh12 1 0.07065500 0.78415100 0.50000000 1.0
Rh Rh13 1 0.78415100 0.92934500 0.50000000 1.0
Rh Rh14 1 0.71584900 0.42934500 0.50000000 1.0
Rh Rh15 1 0.28415100 0.57065500 0.50000000 1.0
Rh Rh16 1 0.57065500 0.71584900 0.50000000 1.0
Rh Rh17 1 0.42934500 0.28415100 0.50000000 1.0
Rh Rh18 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh19 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
-4.710994749937738e-16,
7.693638285287999,
3.0295042852880005
],
[
3.08426,
3.0295042852879996,
1.6346297147120004
],
[
-3.8568804109037697e-16,
6.298763714711999,
7.693638285288
],
[
-1.0009220239566007e-16,
1.6346297147119997,
6.298763714712
],
[
0,
0,
0
],
[
3.0842599999999996,
4.664134,
4.664134000000001
],
[
-3.56598391344288e-16,
5.823693682008,
1.159559682008
],
[
-7.100255264957095e-17,
1.1595596820079999,
3.5045743179919997
],
[
3.0842599999999996,
8.168708317992,
5.823693682008001
],
[
-2.1459328604514596e-16,
3.5045743179919997,
8.168708317992
],
[
1.54213,
0.6590887755399999,
2.013497319532
],
[
1.5421299999999996,
2.0134973195320005,
8.669179224459999
],
[
1.5421299999999993,
7.314770680468,
0.6590887755400004
],
[
1.5421299999999993,
8.669179224459999,
7.314770680468
],
[
1.5421299999999996,
4.005045224460001,
6.677631319532
],
[
1.5421299999999996,
5.32322277554,
2.650636680468
],
[
1.5421299999999993,
6.677631319531999,
5.323222775540001
],
[
1.5421299999999998,
2.6506366804679993,
4.005045224460001
],
[
1.5421299999999996,
4.664134,
3.800240671131724e-16
],
[
1.5421299999999998,
8.600263118144295e-33,
4.664134
]
] |
[
[
3.08426,
0,
1.8885645683691079e-16
],
[
-5.711916773894341e-16,
9.328268,
5.711916773894341e-16
],
[
0,
0,
9.328268
]
] |
[
21,
21,
21,
21,
26,
26,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.719355
| 0
| 0
| 127
| 127
|
[
"B",
"Fe",
"Rh",
"Sc"
] |
mp-1025584
|
mp-1025584
|
W3(SeS2)2
|
# generated using pymatgen
data_W3(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23216252
_cell_length_b 3.23216252
_cell_length_c 29.69453600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001062
_symmetry_Int_Tables_number 1
_chemical_formula_structural W3(SeS2)2
_chemical_formula_sum 'W3 Se2 S4'
_cell_volume 268.65412185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.76863800 1
W W1 1 0.00000000 0.00000000 0.23136200 1
W W2 1 0.33333300 0.66666700 0.00000000 1
Se Se3 1 0.00000000 0.00000000 0.05776400 1
Se Se4 1 0.00000000 0.00000000 0.94223600 1
S S5 1 0.33333300 0.66666700 0.71622800 1
S S6 1 0.33333300 0.66666700 0.17894800 1
S S7 1 0.33333300 0.66666700 0.82105200 1
S S8 1 0.33333300 0.66666700 0.28377200 1
|
# generated using pymatgen
data_W3(SeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23216252
_cell_length_b 3.23216252
_cell_length_c 29.69453600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural W3(SeS2)2
_chemical_formula_sum 'W3 Se2 S4'
_cell_volume 268.65415081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
W W0 1 0.00000000 0.00000000 0.76863800 1.0
W W1 1 0.00000000 0.00000000 0.23136200 1.0
W W2 1 0.33333333 0.66666667 0.00000000 1.0
Se Se3 1 0.00000000 0.00000000 0.05776400 1.0
Se Se4 1 0.00000000 0.00000000 0.94223600 1.0
S S5 1 0.33333333 0.66666667 0.71622800 1.0
S S6 1 0.33333333 0.66666667 0.17894800 1.0
S S7 1 0.33333333 0.66666667 0.82105200 1.0
S S8 1 0.33333333 0.66666667 0.28377200 1.0
|
[
[
0,
0,
6.870187238032002
],
[
0,
0,
22.824348761968
],
[
1.6160810005846191,
0.9330450004178173,
6.763689427781693e-16
],
[
0,
0,
27.979260822496
],
[
0,
0,
1.7152751775040012
],
[
1.6160810005846191,
0.9330450004178173,
8.426477869792
],
[
1.6160810005846191,
0.9330450004178173,
24.380758171872
],
[
1.6160810005846191,
0.9330450004178173,
5.3137778281280035
],
[
1.6160810005846191,
0.9330450004178173,
21.268058130208
]
] |
[
[
3.2321620011692382,
0,
9.155969770562027e-16
],
[
-1.6160810005846198,
2.799135001253452,
1.9791287422210216e-16
],
[
0,
0,
29.694536
]
] |
[
74,
74,
74,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.046371
| 0.9205
| 0.013681
| 187
| 187
|
[
"S",
"Se",
"W"
] |
mp-20452
|
mp-20452
|
Ba(MgPb)2
|
# generated using pymatgen
data_Ba(MgPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03028800
_cell_length_b 5.03028800
_cell_length_c 12.43790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MgPb)2
_chemical_formula_sum 'Ba2 Mg4 Pb4'
_cell_volume 314.72617713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.74721700 1
Ba Ba1 1 0.50000000 0.00000000 0.25278300 1
Mg Mg2 1 0.50000000 0.00000000 0.63574400 1
Mg Mg3 1 0.00000000 0.50000000 0.36425600 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Pb Pb6 1 0.50000000 0.00000000 0.86532900 1
Pb Pb7 1 0.00000000 0.50000000 0.13467100 1
Pb Pb8 1 0.00000000 0.00000000 0.50000000 1
Pb Pb9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba(MgPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03028800
_cell_length_b 5.03028800
_cell_length_c 12.43790300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MgPb)2
_chemical_formula_sum 'Ba2 Mg4 Pb4'
_cell_volume 314.72617713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.74721700 1.0
Ba Ba1 1 0.50000000 0.00000000 0.25278300 1.0
Mg Mg2 1 0.50000000 0.00000000 0.63574400 1.0
Mg Mg3 1 0.00000000 0.50000000 0.36425600 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb6 1 0.50000000 0.00000000 0.86532900 1.0
Pb Pb7 1 0.00000000 0.50000000 0.13467100 1.0
Pb Pb8 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.540081524497335e-16,
2.515144,
9.293812565951
],
[
2.515144,
0,
3.144090434049
],
[
2.515144,
0,
7.907322204832
],
[
-1.540081524497335e-16,
2.515144,
4.530580795168
],
[
2.515144,
2.515144,
3.08016304899467e-16
],
[
0,
0,
0
],
[
2.515144,
0,
10.762878165087
],
[
-1.540081524497335e-16,
2.515144,
1.6750248349130004
],
[
0,
0,
6.2189515
],
[
2.515144,
2.515144,
6.2189515
]
] |
[
[
5.030288,
0,
3.08016304899467e-16
],
[
-3.08016304899467e-16,
5.030288,
3.08016304899467e-16
],
[
0,
0,
12.437903
]
] |
[
56,
56,
12,
12,
12,
12,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.375723
| 0
| 0
| 129
| 129
|
[
"Ba",
"Mg",
"Pb"
] |
mp-1104548
|
mp-1104548
|
Ta7Co6
|
# generated using pymatgen
data_Ta7Co6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95215832
_cell_length_b 4.95215832
_cell_length_c 9.18149202
_cell_angle_alpha 74.35468016
_cell_angle_beta 74.35468016
_cell_angle_gamma 59.99999574
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta7Co6
_chemical_formula_sum 'Ta7 Co6'
_cell_volume 185.30357389
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.16683600 0.16683600 0.49949200 1
Ta Ta2 1 0.83316400 0.83316400 0.50050800 1
Ta Ta3 1 0.34569800 0.34569800 0.96290600 1
Ta Ta4 1 0.65430200 0.65430200 0.03709400 1
Ta Ta5 1 0.45086100 0.45086100 0.64741600 1
Ta Ta6 1 0.54913900 0.54913900 0.35258400 1
Co Co7 1 0.58130300 0.09298900 0.23271800 1
Co Co8 1 0.09298900 0.09298900 0.23271800 1
Co Co9 1 0.09298900 0.58130300 0.23271800 1
Co Co10 1 0.41869700 0.90701100 0.76728200 1
Co Co11 1 0.90701100 0.90701100 0.76728200 1
Co Co12 1 0.90701100 0.41869700 0.76728200 1
|
# generated using pymatgen
data_Ta7Co6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95215816
_cell_length_b 4.95215816
_cell_length_c 26.17492201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta7Co6
_chemical_formula_sum 'Ta21 Co18'
_cell_volume 555.91071015
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.66666667 0.33333333 0.16649767 1.0
Ta Ta2 1 0.00000000 0.00000000 0.16683567 1.0
Ta Ta3 1 0.33333333 0.66666667 0.32096900 1.0
Ta Ta4 1 0.33333333 0.66666667 0.01236433 1.0
Ta Ta5 1 0.33333333 0.66666667 0.21580567 1.0
Ta Ta6 1 0.33333333 0.66666667 0.11752767 1.0
Ta Ta7 1 0.66666667 0.33333333 0.33333333 1.0
Ta Ta8 1 0.33333333 0.66666667 0.49983100 1.0
Ta Ta9 1 0.66666667 0.33333333 0.50016900 1.0
Ta Ta10 1 0.00000000 0.00000000 0.65430233 1.0
Ta Ta11 1 0.00000000 0.00000000 0.34569767 1.0
Ta Ta12 1 0.00000000 0.00000000 0.54913900 1.0
Ta Ta13 1 0.00000000 0.00000000 0.45086100 1.0
Ta Ta14 1 0.33333333 0.66666667 0.66666667 1.0
Ta Ta15 1 0.00000000 0.00000000 0.83316433 1.0
Ta Ta16 1 0.33333333 0.66666667 0.83350233 1.0
Ta Ta17 1 0.66666667 0.33333333 0.98763567 1.0
Ta Ta18 1 0.66666667 0.33333333 0.67903100 1.0
Ta Ta19 1 0.66666667 0.33333333 0.88247233 1.0
Ta Ta20 1 0.66666667 0.33333333 0.78419433 1.0
Co Co21 1 0.82943800 0.17056200 0.07757300 1.0
Co Co22 1 0.34112400 0.17056200 0.07757300 1.0
Co Co23 1 0.82943800 0.65887600 0.07757300 1.0
Co Co24 1 0.83722867 0.16277133 0.25576033 1.0
Co Co25 1 0.32554267 0.16277133 0.25576033 1.0
Co Co26 1 0.83722867 0.67445733 0.25576033 1.0
Co Co27 1 0.49610467 0.50389533 0.41090633 1.0
Co Co28 1 0.00779067 0.50389533 0.41090633 1.0
Co Co29 1 0.49610467 0.99220933 0.41090633 1.0
Co Co30 1 0.50389533 0.49610467 0.58909367 1.0
Co Co31 1 0.99220933 0.49610467 0.58909367 1.0
Co Co32 1 0.50389533 0.00779067 0.58909367 1.0
Co Co33 1 0.16277133 0.83722867 0.74423967 1.0
Co Co34 1 0.67445733 0.83722867 0.74423967 1.0
Co Co35 1 0.16277133 0.32554267 0.74423967 1.0
Co Co36 1 0.17056200 0.82943800 0.92242700 1.0
Co Co37 1 0.65887600 0.82943800 0.92242700 1.0
Co Co38 1 0.17056200 0.34112400 0.92242700 1.0
|
[
[
0,
0,
0
],
[
5.8038278044680585,
3.526167786477488,
6.820801043161343
],
[
1.1621810538936308,
0.7060935527996386,
5.031702728684852
],
[
4.557873528043769,
2.769177058811702,
2.088226596246348
],
[
2.408135330317919,
1.4630842804654238,
9.764277175599846
],
[
3.82530713847188,
2.324099759589302,
4.704003904776748
],
[
3.140701719889809,
1.908161579687824,
7.1484998670694475
],
[
5.245259558020986,
1.772035125971315,
8.815284383847898
],
[
6.318246660631495,
3.838707589599086,
9.46743060014341
],
[
3.9896341135799727,
3.838707589599086,
8.815284383847898
],
[
1.720749300340704,
2.4602262133058117,
3.0372193879982983
],
[
0.6477621977301948,
0.3935537496780402,
2.3850731717027864
],
[
2.9763747447817157,
0.3935537496780407,
3.0372193879982983
]
] |
[
[
4.768678651546999,
0,
1.3355058759230976
],
[
2.1973302068146907,
4.232261339277127,
1.3355058759230978
],
[
0,
0,
9.18149202
]
] |
[
73,
73,
73,
73,
73,
73,
73,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.251496
| 0
| 0
| 166
| 166
|
[
"Co",
"Ta"
] |
mp-1112599
|
mp-1112599
|
Cs2KAuF6
|
# generated using pymatgen
data_Cs2KAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68808464
_cell_length_b 6.68808464
_cell_length_c 6.68808464
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KAuF6
_chemical_formula_sum 'Cs2 K1 Au1 F6'
_cell_volume 211.53892033
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.22813000 0.22813000 0.77187000 1
F F5 1 0.22813000 0.77187000 0.77187000 1
F F6 1 0.77187000 0.77187000 0.22813000 1
F F7 1 0.22813000 0.77187000 0.22813000 1
F F8 1 0.77187000 0.22813000 0.77187000 1
F F9 1 0.77187000 0.22813000 0.22813000 1
|
# generated using pymatgen
data_Cs2KAuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45838000
_cell_length_b 9.45838000
_cell_length_c 9.45838000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KAuF6
_chemical_formula_sum 'Cs8 K4 Au4 F24'
_cell_volume 846.15568242
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.72813000 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.77187000 0.00000000 1.0
F F18 1 0.77187000 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72813000 1.0
F F20 1 0.00000000 0.50000000 0.27187000 1.0
F F21 1 0.00000000 0.22813000 0.00000000 1.0
F F22 1 0.72813000 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.27187000 0.50000000 1.0
F F24 1 0.77187000 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22813000 1.0
F F26 1 0.00000000 0.00000000 0.77187000 1.0
F F27 1 0.00000000 0.72813000 0.50000000 1.0
F F28 1 0.22813000 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.77187000 0.50000000 1.0
F F30 1 0.27187000 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22813000 1.0
F F32 1 0.50000000 0.50000000 0.77187000 1.0
F F33 1 0.50000000 0.22813000 0.50000000 1.0
F F34 1 0.22813000 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.27187000 0.00000000 1.0
F F36 1 0.27187000 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72813000 1.0
F F38 1 0.50000000 0.00000000 0.27187000 1.0
F F39 1 0.50000000 0.72813000 0.00000000 1.0
|
[
[
5.792051200900501,
4.095598681136431,
10.032126960000001
],
[
1.9306837336335003,
1.3651995603788096,
3.34404232
],
[
3.8613674672670006,
2.7303991207576206,
6.68808464
],
[
0,
0,
0
],
[
1.7617875206152416,
1.2457719028368723,
6.68808464
],
[
4.91115744059288,
1.2457719028368723,
8.5063742110768
],
[
5.960947413918759,
4.215026338678369,
6.6880846400000005
],
[
2.8115774939411207,
4.21502633867837,
8.5063742110768
],
[
4.91115744059288,
1.2457719028368723,
4.8697950689232
],
[
2.8115774939411207,
4.21502633867837,
4.8697950689232
]
] |
[
[
5.792051200900502,
0,
3.344042320000001
],
[
1.9306837336334994,
5.460798241515241,
3.3440423200000007
],
[
0,
0,
6.68808464
]
] |
[
55,
55,
19,
79,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.355074
| 0.8094
| 0.0349
| 225
| 225
|
[
"Au",
"Cs",
"F",
"K"
] |
mp-21159
|
mp-21159
|
DyGe3
|
# generated using pymatgen
data_DyGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.64000128
_cell_length_b 10.64000128
_cell_length_c 3.92508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.16085211
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGe3
_chemical_formula_sum 'Dy2 Ge6'
_cell_volume 165.30186772
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.41784900 0.58215100 0.75000000 1
Dy Dy1 1 0.58215100 0.41784900 0.25000000 1
Ge Ge2 1 0.81073500 0.18926500 0.75000000 1
Ge Ge3 1 0.18926500 0.81073500 0.25000000 1
Ge Ge4 1 0.96049600 0.03950400 0.25000000 1
Ge Ge5 1 0.03950400 0.96049600 0.75000000 1
Ge Ge6 1 0.30908800 0.69091200 0.25000000 1
Ge Ge7 1 0.69091200 0.30908800 0.75000000 1
|
# generated using pymatgen
data_DyGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03109000
_cell_length_b 20.89470800
_cell_length_c 3.92508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGe3
_chemical_formula_sum 'Dy4 Ge12'
_cell_volume 330.60373548
_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
Dy Dy0 1 0.50000000 0.08215100 0.25000000 1.0
Dy Dy1 1 0.00000000 0.41784900 0.75000000 1.0
Dy Dy2 1 0.00000000 0.58215100 0.25000000 1.0
Dy Dy3 1 0.50000000 0.91784900 0.75000000 1.0
Ge Ge4 1 0.00000000 0.18926500 0.25000000 1.0
Ge Ge5 1 0.50000000 0.31073500 0.75000000 1.0
Ge Ge6 1 0.00000000 0.03950400 0.75000000 1.0
Ge Ge7 1 0.50000000 0.46049600 0.25000000 1.0
Ge Ge8 1 0.50000000 0.19091200 0.75000000 1.0
Ge Ge9 1 0.00000000 0.30908800 0.25000000 1.0
Ge Ge10 1 0.50000000 0.68926500 0.25000000 1.0
Ge Ge11 1 0.00000000 0.81073500 0.75000000 1.0
Ge Ge12 1 0.50000000 0.53950400 0.75000000 1.0
Ge Ge13 1 0.00000000 0.96049600 0.25000000 1.0
Ge Ge14 1 0.00000000 0.69091200 0.75000000 1.0
Ge Ge15 1 0.50000000 0.80908800 0.25000000 1.0
|
[
[
0.9812710000000008,
2.3042137976060375,
1.303635418780997
],
[
2.9438130000000005,
1.653889508247663,
8.572752861283313
],
[
0.9812710000000006,
0.7491304221824007,
3.8830344700855717
],
[
2.9438130000000005,
3.2089728836713,
5.993353809978737
],
[
2.943813,
0.15636091299444452,
0.8104794531807803
],
[
0.9812710000000011,
3.8017423928592557,
9.065908826883527
],
[
2.9438130000000005,
2.7347010712539923,
3.5350184637231528
],
[
0.9812710000000007,
1.223402234599709,
6.341369816341158
]
] |
[
[
3.925084,
0,
2.403420778492245e-16
],
[
6.365115575903307e-16,
3.9581033058537005,
-0.7636129999356909
],
[
0,
0,
10.64000128
]
] |
[
66,
66,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.454881
| 0
| 0.018575
| 63
| 63
|
[
"Dy",
"Ge"
] |
mp-1223043
|
mp-1223043
|
La4Nd4S4O7
|
# generated using pymatgen
data_La4Nd4S4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98253937
_cell_length_b 7.98253937
_cell_length_c 9.80908336
_cell_angle_alpha 52.67132928
_cell_angle_beta 52.67132928
_cell_angle_gamma 60.63015255
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Nd4S4O7
_chemical_formula_sum 'La4 Nd4 S4 O7'
_cell_volume 387.69476257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18835500 0.18835500 0.83343000 1
La La1 1 0.69449100 0.69449100 0.82115700 1
La La2 1 0.17544700 0.69469200 0.33958300 1
La La3 1 0.69469200 0.17544700 0.33958300 1
Nd Nd4 1 0.80246800 0.30120000 0.66690100 1
Nd Nd5 1 0.30120000 0.80246800 0.66690100 1
Nd Nd6 1 0.29615400 0.29615400 0.16692100 1
Nd Nd7 1 0.80177800 0.80177800 0.16597400 1
S S8 1 0.99360800 0.49814600 0.00028900 1
S S9 1 0.49814600 0.99360800 0.00028900 1
S S10 1 0.49805500 0.49805500 0.49809600 1
S S11 1 0.00046500 0.00046500 0.50140900 1
O O12 1 0.01162300 0.01162300 0.83453900 1
O O13 1 0.51312300 0.51312300 0.83918200 1
O O14 1 0.51400800 0.02063900 0.32987300 1
O O15 1 0.02063900 0.51400800 0.32987300 1
O O16 1 0.97611200 0.47245300 0.66744700 1
O O17 1 0.47245300 0.97611200 0.66744700 1
O O18 1 0.97586400 0.97586400 0.16445600 1
|
# generated using pymatgen
data_La4Nd4S4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.78205800
_cell_length_b 8.05845000
_cell_length_c 9.80908336
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.62272948
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Nd4S4O7
_chemical_formula_sum 'La8 Nd8 S8 O14'
_cell_volume 775.38952512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.18835500 0.00000000 0.16657000 1.0
La La1 1 0.69449100 0.00000000 0.17884300 1.0
La La2 1 0.93506950 0.75962250 0.66041700 1.0
La La3 1 0.43506950 0.74037750 0.66041700 1.0
La La4 1 0.68835500 0.50000000 0.16657000 1.0
La La5 1 0.19449100 0.50000000 0.17884300 1.0
La La6 1 0.43506950 0.25962250 0.66041700 1.0
La La7 1 0.93506950 0.24037750 0.66041700 1.0
Nd Nd8 1 0.55183400 0.74936600 0.33309900 1.0
Nd Nd9 1 0.05183400 0.75063400 0.33309900 1.0
Nd Nd10 1 0.79615400 0.50000000 0.83307900 1.0
Nd Nd11 1 0.30177800 0.50000000 0.83402600 1.0
Nd Nd12 1 0.05183400 0.24936600 0.33309900 1.0
Nd Nd13 1 0.55183400 0.25063400 0.33309900 1.0
Nd Nd14 1 0.29615400 0.00000000 0.83307900 1.0
Nd Nd15 1 0.80177800 0.00000000 0.83402600 1.0
S S16 1 0.24587700 0.25226900 0.99971100 1.0
S S17 1 0.24587700 0.74773100 0.99971100 1.0
S S18 1 0.99805500 0.50000000 0.50190400 1.0
S S19 1 0.50046500 0.50000000 0.49859100 1.0
S S20 1 0.74587700 0.75226900 0.99971100 1.0
S S21 1 0.74587700 0.24773100 0.99971100 1.0
S S22 1 0.49805500 0.00000000 0.50190400 1.0
S S23 1 0.00046500 0.00000000 0.49859100 1.0
O O24 1 0.51162300 0.50000000 0.16546100 1.0
O O25 1 0.51312300 0.00000000 0.16081800 1.0
O O26 1 0.76732350 0.25331550 0.67012700 1.0
O O27 1 0.76732350 0.74668450 0.67012700 1.0
O O28 1 0.72428250 0.74817050 0.33255300 1.0
O O29 1 0.72428250 0.25182950 0.33255300 1.0
O O30 1 0.97586400 0.00000000 0.83554400 1.0
O O31 1 0.01162300 0.00000000 0.16546100 1.0
O O32 1 0.01312300 0.50000000 0.16081800 1.0
O O33 1 0.26732350 0.75331550 0.67012700 1.0
O O34 1 0.26732350 0.24668450 0.67012700 1.0
O O35 1 0.22428250 0.24817050 0.33255300 1.0
O O36 1 0.22428250 0.75182950 0.33255300 1.0
O O37 1 0.47586400 0.50000000 0.83554400 1.0
|
[
[
6.169946751154031,
0.13564330469868727,
5.040139814409429
],
[
0.002910731567398824,
3.210658654178055,
4.965259365866692
],
[
0.004182939324739983,
3.2068107054838246,
1.0850148102493442
],
[
6.212563430063775,
0.21341171762898903,
1.0081630944270716
],
[
3.25241102351549,
2.922504580358886,
3.0232320101246812
],
[
-2.899278080651747,
6.0278365353272525,
3.0276718867123225
],
[
3.3201580168357987,
2.8833152776380433,
-1.0045091898960896
],
[
-2.8923529498767846,
6.025663502812226,
-1.0109100803117255
],
[
-0.6664644871319424,
6.188454147813244,
-3.010461550825206
],
[
-2.2289291794407347,
3.1034826980716264,
-1.0147272964519078
],
[
-0.6760644029068815,
6.202488575575047,
0.9975601831499439
],
[
5.426850689793892,
3.124895474057799,
1.0182555739868888
],
[
3.7669499519318763,
5.268588936903876,
3.0323999047878103
],
[
2.150508616062875,
2.1936109461496973,
5.074483690212952
],
[
3.707732424177479,
5.254386394878734,
-1.012887670978946
],
[
2.151868114140187,
2.182446913773074,
0.9744159231330142
],
[
1.1333653978198504,
4.007090637070585,
3.0214874360967046
],
[
-0.4549489521475611,
0.871080942269746,
5.050239426811231
],
[
-0.454953068858067,
0.8736960530328137,
0.9943604807409983
]
] |
[
[
7.724465908290558,
0,
-2.013345778860881
],
[
-4.5709148946733835,
6.22645419778231,
-2.014681101855094
],
[
0,
0,
8.06084695402959
]
] |
[
57,
57,
57,
57,
60,
60,
60,
60,
16,
16,
16,
16,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.321194
| 0.4367
| 0.034427
| 8
| 8
|
[
"La",
"Nd",
"O",
"S"
] |
mp-1224342
|
mp-1224342
|
HfSc3Si8
|
# generated using pymatgen
data_HfSc3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67381400
_cell_length_b 3.73359600
_cell_length_c 14.59969300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSc3Si8
_chemical_formula_sum 'Hf1 Sc3 Si8'
_cell_volume 200.25723295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10424000 1
Sc Sc1 1 0.00000000 0.50000000 0.60278100 1
Sc Sc2 1 0.50000000 0.50000000 0.39631900 1
Sc Sc3 1 0.50000000 0.00000000 0.89810000 1
Si Si4 1 0.00000000 0.00000000 0.44869600 1
Si Si5 1 0.00000000 0.50000000 0.94513100 1
Si Si6 1 0.50000000 0.50000000 0.05280600 1
Si Si7 1 0.50000000 0.00000000 0.55275500 1
Si Si8 1 0.00000000 0.50000000 0.24894800 1
Si Si9 1 0.00000000 0.00000000 0.74952800 1
Si Si10 1 0.50000000 0.00000000 0.24996600 1
Si Si11 1 0.50000000 0.50000000 0.75073000 1
|
# generated using pymatgen
data_HfSc3Si8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67381400
_cell_length_b 3.73359600
_cell_length_c 14.59969300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSc3Si8
_chemical_formula_sum 'Hf1 Sc3 Si8'
_cell_volume 200.25723295
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10424000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.60278100 1.0
Sc Sc2 1 0.50000000 0.50000000 0.39631900 1.0
Sc Sc3 1 0.50000000 0.00000000 0.89810000 1.0
Si Si4 1 0.00000000 0.00000000 0.44869600 1.0
Si Si5 1 0.00000000 0.50000000 0.94513100 1.0
Si Si6 1 0.50000000 0.50000000 0.05280600 1.0
Si Si7 1 0.50000000 0.00000000 0.55275500 1.0
Si Si8 1 0.00000000 0.50000000 0.24894800 1.0
Si Si9 1 0.00000000 0.00000000 0.74952800 1.0
Si Si10 1 0.50000000 0.00000000 0.24996600 1.0
Si Si11 1 0.50000000 0.50000000 0.75073000 1.0
|
[
[
0,
0,
1.52187199832
],
[
-1.1430840976773403e-16,
1.866798,
8.800417546233
],
[
1.8369069999999998,
1.866798,
5.7861357300669995
],
[
1.836907,
0,
13.1119842833
],
[
0,
0,
6.550823850328
],
[
-1.1430840976773403e-16,
1.866798,
13.798622444783001
],
[
1.8369069999999998,
1.866798,
0.7709513885580003
],
[
1.836907,
0,
8.070053304215
],
[
-1.1430840976773403e-16,
1.866798,
3.6345643729640003
],
[
0,
0,
10.942878694904
],
[
1.836907,
0,
3.649426860438
],
[
1.8369069999999998,
1.866798,
10.960427525890001
]
] |
[
[
3.673814,
0,
2.249562277881367e-16
],
[
-2.2861681953546805e-16,
3.733596,
2.2861681953546805e-16
],
[
0,
0,
14.599693
]
] |
[
72,
21,
21,
21,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.500472
| 0
| 0.030517
| 25
| 25
|
[
"Hf",
"Sc",
"Si"
] |
mp-2908
|
mp-2908
|
Al2ZnO4
|
# generated using pymatgen
data_Al2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78267400
_cell_length_b 5.78267400
_cell_length_c 5.78267400
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2ZnO4
_chemical_formula_sum 'Al4 Zn2 O8'
_cell_volume 136.73230374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12500000 0.12500000 0.62500000 1
Al Al1 1 0.12500000 0.62500000 0.12500000 1
Al Al2 1 0.62500000 0.12500000 0.12500000 1
Al Al3 1 0.12500000 0.12500000 0.12500000 1
Zn Zn4 1 0.50000000 0.50000000 0.50000000 1
Zn Zn5 1 0.75000000 0.75000000 0.75000000 1
O O6 1 0.36053200 0.36053200 0.36053200 1
O O7 1 0.33159500 0.88946800 0.88946800 1
O O8 1 0.88946800 0.88946800 0.33159500 1
O O9 1 0.88946800 0.33159500 0.88946800 1
O O10 1 0.36053200 0.36053200 0.91840500 1
O O11 1 0.36053200 0.91840500 0.36053200 1
O O12 1 0.88946800 0.88946800 0.88946800 1
O O13 1 0.91840500 0.36053200 0.36053200 1
|
# generated using pymatgen
data_Al2ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17793600
_cell_length_b 8.17793600
_cell_length_c 8.17793600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2ZnO4
_chemical_formula_sum 'Al16 Zn8 O32'
_cell_volume 546.92921447
_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
Al Al0 1 0.12500000 0.37500000 0.87500000 1.0
Al Al1 1 0.37500000 0.37500000 0.62500000 1.0
Al Al2 1 0.37500000 0.12500000 0.87500000 1.0
Al Al3 1 0.12500000 0.12500000 0.62500000 1.0
Al Al4 1 0.12500000 0.87500000 0.37500000 1.0
Al Al5 1 0.37500000 0.87500000 0.12500000 1.0
Al Al6 1 0.37500000 0.62500000 0.37500000 1.0
Al Al7 1 0.12500000 0.62500000 0.12500000 1.0
Al Al8 1 0.62500000 0.37500000 0.37500000 1.0
Al Al9 1 0.87500000 0.37500000 0.12500000 1.0
Al Al10 1 0.87500000 0.12500000 0.37500000 1.0
Al Al11 1 0.62500000 0.12500000 0.12500000 1.0
Al Al12 1 0.62500000 0.87500000 0.87500000 1.0
Al Al13 1 0.87500000 0.87500000 0.62500000 1.0
Al Al14 1 0.87500000 0.62500000 0.87500000 1.0
Al Al15 1 0.62500000 0.62500000 0.62500000 1.0
Zn Zn16 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn17 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn18 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn19 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn20 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn21 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn22 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn23 1 0.75000000 0.75000000 0.25000000 1.0
O O24 1 0.36053200 0.36053200 0.86053200 1.0
O O25 1 0.11053200 0.38946800 0.11053200 1.0
O O26 1 0.38946800 0.11053200 0.11053200 1.0
O O27 1 0.11053200 0.11053200 0.38946800 1.0
O O28 1 0.36053200 0.63946800 0.13946800 1.0
O O29 1 0.13946800 0.13946800 0.86053200 1.0
O O30 1 0.38946800 0.38946800 0.38946800 1.0
O O31 1 0.13946800 0.86053200 0.13946800 1.0
O O32 1 0.36053200 0.86053200 0.36053200 1.0
O O33 1 0.11053200 0.88946800 0.61053200 1.0
O O34 1 0.38946800 0.61053200 0.61053200 1.0
O O35 1 0.11053200 0.61053200 0.88946800 1.0
O O36 1 0.36053200 0.13946800 0.63946800 1.0
O O37 1 0.13946800 0.63946800 0.36053200 1.0
O O38 1 0.38946800 0.88946800 0.88946800 1.0
O O39 1 0.13946800 0.36053200 0.63946800 1.0
O O40 1 0.86053200 0.36053200 0.36053200 1.0
O O41 1 0.61053200 0.38946800 0.61053200 1.0
O O42 1 0.88946800 0.11053200 0.61053200 1.0
O O43 1 0.61053200 0.11053200 0.88946800 1.0
O O44 1 0.86053200 0.63946800 0.63946800 1.0
O O45 1 0.63946800 0.13946800 0.36053200 1.0
O O46 1 0.88946800 0.38946800 0.88946800 1.0
O O47 1 0.63946800 0.86053200 0.63946800 1.0
O O48 1 0.86053200 0.86053200 0.86053200 1.0
O O49 1 0.61053200 0.88946800 0.11053200 1.0
O O50 1 0.88946800 0.61053200 0.11053200 1.0
O O51 1 0.61053200 0.61053200 0.38946800 1.0
O O52 1 0.86053200 0.13946800 0.13946800 1.0
O O53 1 0.63946800 0.63946800 0.86053200 1.0
O O54 1 0.88946800 0.88946800 0.38946800 1.0
O O55 1 0.63946800 0.36053200 0.13946800 1.0
|
[
[
5.007942585803776,
1.7705750811073724,
8.674011
],
[
5.842599683437738,
4.131341855917202,
10.1196795
],
[
5.842599683437738,
4.131341855917201,
7.2283425
],
[
3.33862839053585,
4.131341855917201,
8.674011
],
[
3.3386283905358503,
2.36076677480983,
5.782674000000001
],
[
1.6693141952679258,
1.1803833874049166,
2.891337000000002
],
[
1.4761010930508351,
3.0192696159081844,
5.782674000000001
],
[
0.7380455385828337,
0.5218805463065614,
4.504335846201003
],
[
1.6693108566395343,
3.1558966322335293,
2.8913370000000023
],
[
0.7380455385828315,
0.5218805463065614,
1.278338153799001
],
[
3.338631729164243,
0.3852535299812169,
5.782674000000001
],
[
4.269897047220944,
3.0192696159081844,
7.395672846201002
],
[
3.5318414927529433,
0.5218805463065626,
2.891337000000003
],
[
4.269897047220944,
3.0192696159081844,
4.169675153799001
]
] |
[
[
5.007942585803776,
0,
2.891337
],
[
1.669314195267924,
4.721533549619658,
2.8913370000000005
],
[
0,
0,
5.782674
]
] |
[
13,
13,
13,
13,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.021073
| 3.848
| 0
| 227
| 227
|
[
"Al",
"O",
"Zn"
] |
mp-989544
|
mp-989544
|
Cs2SeClF6
|
# generated using pymatgen
data_Cs2SeClF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90968342
_cell_length_b 6.90968342
_cell_length_c 6.90968342
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SeClF6
_chemical_formula_sum 'Cs2 Se1 Cl1 F6'
_cell_volume 233.27030170
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Se Se2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.19637400 0.80362600 0.80362600 1
F F5 1 0.19637400 0.80362600 0.19637400 1
F F6 1 0.80362600 0.19637400 0.80362600 1
F F7 1 0.80362600 0.80362600 0.19637400 1
F F8 1 0.19637400 0.19637400 0.80362600 1
F F9 1 0.80362600 0.19637400 0.19637400 1
|
# generated using pymatgen
data_Cs2SeClF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77176800
_cell_length_b 9.77176800
_cell_length_c 9.77176800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SeClF6
_chemical_formula_sum 'Cs8 Se4 Cl4 F24'
_cell_volume 933.08120803
_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
Se Se8 1 0.00000000 0.00000000 0.00000000 1.0
Se Se9 1 0.00000000 0.50000000 0.50000000 1.0
Se Se10 1 0.50000000 0.00000000 0.50000000 1.0
Se Se11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl14 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.80362600 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.69637400 1.0
F F18 1 0.00000000 0.50000000 0.30362600 1.0
F F19 1 0.80362600 0.00000000 0.00000000 1.0
F F20 1 0.69637400 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.19637400 0.00000000 1.0
F F22 1 0.00000000 0.30362600 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.19637400 1.0
F F24 1 0.00000000 0.00000000 0.80362600 1.0
F F25 1 0.80362600 0.50000000 0.50000000 1.0
F F26 1 0.69637400 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.69637400 0.50000000 1.0
F F28 1 0.50000000 0.80362600 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.19637400 1.0
F F30 1 0.50000000 0.50000000 0.80362600 1.0
F F31 1 0.30362600 0.00000000 0.50000000 1.0
F F32 1 0.19637400 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.19637400 0.50000000 1.0
F F34 1 0.50000000 0.30362600 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.69637400 1.0
F F36 1 0.50000000 0.00000000 0.30362600 1.0
F F37 1 0.30362600 0.50000000 0.00000000 1.0
F F38 1 0.19637400 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.69637400 0.00000000 1.0
|
[
[
5.983961373828141,
4.231299665792247,
10.364525130000002
],
[
1.9946537912760476,
1.4104332219307507,
3.4548417100000024
],
[
0,
0,
0
],
[
3.9893075825520943,
2.820866443861499,
6.909683420000001
],
[
5.200565086612055,
1.1078896540937164,
9.007642958080922
],
[
2.7780500784921323,
4.53384323362928,
9.00764295808092
],
[
5.200565086612055,
1.1078896540937164,
4.811723881919082
],
[
6.411822590672017,
4.53384323362928,
6.909683420000003
],
[
1.5667925744321705,
1.107889654093717,
6.909683420000001
],
[
2.7780500784921323,
4.53384323362928,
4.8117238819190815
]
] |
[
[
5.983961373828141,
0,
3.454841710000001
],
[
1.994653791276047,
5.641732887722996,
3.4548417100000006
],
[
0,
0,
6.9096834199999995
]
] |
[
55,
55,
34,
17,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.194687
| 0
| 0
| 225
| 225
|
[
"Cs",
"Se",
"Cl",
"F"
] |
mp-1185770
|
mp-1185770
|
Mg2NiRh
|
# generated using pymatgen
data_Mg2NiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37967374
_cell_length_b 4.37967374
_cell_length_c 4.37967374
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2NiRh
_chemical_formula_sum 'Mg2 Ni1 Rh1'
_cell_volume 59.40326005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg2NiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19379400
_cell_length_b 6.19379400
_cell_length_c 6.19379400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2NiRh
_chemical_formula_sum 'Mg8 Ni4 Rh4'
_cell_volume 237.61304043
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.7929087191276034,
2.6819914757167096,
6.56951061
],
[
1.2643029063758684,
0.8939971585722348,
2.189836870000001
],
[
2.5286058127517363,
1.787994317144472,
4.379673740000001
],
[
0,
0,
0
]
] |
[
[
3.792908719127603,
0,
2.1898368699999997
],
[
1.264302906375867,
3.5759886342889473,
2.1898368699999997
],
[
0,
0,
4.37967374
]
] |
[
12,
12,
28,
45
] |
[
1,
1,
1
] | -0.346988
| 0
| 0.009834
| 225
| 225
|
[
"Mg",
"Ni",
"Rh"
] |
mp-1094657
|
mp-1094657
|
Mg5Ga
|
# generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05927012
_cell_length_b 6.05927012
_cell_length_c 6.05926965
_cell_angle_alpha 52.48623950
_cell_angle_beta 52.48623950
_cell_angle_gamma 52.48623854
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ga
_chemical_formula_sum 'Mg5 Ga1'
_cell_volume 129.55744998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66428600 0.33571400 1
Mg Mg1 1 0.83314400 0.83314400 0.83314400 1
Mg Mg2 1 0.66428600 0.33571400 0.00000000 1
Mg Mg3 1 0.33571400 0.00000000 0.66428600 1
Mg Mg4 1 0.16685600 0.16685600 0.16685600 1
Ga Ga5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35858795
_cell_length_b 5.35858795
_cell_length_c 15.62975939
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ga
_chemical_formula_sum 'Mg15 Ga3'
_cell_volume 388.67235314
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.66428600 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.16647733 1.0
Mg Mg2 1 0.66428600 0.00000000 0.00000000 1.0
Mg Mg3 1 0.33571400 0.33571400 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.16685600 1.0
Mg Mg5 1 0.66666667 0.99761933 0.33333333 1.0
Mg Mg6 1 0.33333333 0.66666667 0.49981067 1.0
Mg Mg7 1 0.33095267 0.33333333 0.33333333 1.0
Mg Mg8 1 0.00238067 0.66904733 0.33333333 1.0
Mg Mg9 1 0.66666667 0.33333333 0.50018933 1.0
Mg Mg10 1 0.33333333 0.33095267 0.66666667 1.0
Mg Mg11 1 0.00000000 0.00000000 0.83314400 1.0
Mg Mg12 1 0.99761933 0.66666667 0.66666667 1.0
Mg Mg13 1 0.66904733 0.00238067 0.66666667 1.0
Mg Mg14 1 0.33333333 0.66666667 0.83352267 1.0
Ga Ga15 1 0.33333333 0.66666667 0.16666667 1.0
Ga Ga16 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga17 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
5.011788112645821,
4.448721286266973,
3.943467938136595
],
[
5.5198419352007395,
3.7064254473256106,
6.981288097842662
],
[
2.8219031948522955,
2.955223268369143,
2.3694653071266574
],
[
0.6106837180072484,
1.4934980178978308,
6.854732326116717
],
[
1.105473658743092,
0.742295838941362,
3.816912166410651
],
[
3.3126577969719158,
2.224360643133487,
5.399100132126657
]
] |
[
[
4.806256162382299,
0,
2.3694653071266565
],
[
1.8190594315615323,
4.448721286266973,
2.369465307126657
],
[
0,
0,
6.05926965
]
] |
[
12,
12,
12,
12,
12,
31
] |
[
1,
1,
1
] | -0.033436
| 0
| 0.052788
| 155
| 155
|
[
"Ga",
"Mg"
] |
mp-1186607
|
mp-1186607
|
PmLuTl2
|
# generated using pymatgen
data_PmLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38843652
_cell_length_b 5.38843652
_cell_length_c 5.38843652
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmLuTl2
_chemical_formula_sum 'Pm1 Lu1 Tl2'
_cell_volume 110.63010223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Lu Lu1 1 0.50000000 0.50000000 0.50000000 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_PmLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62040001
_cell_length_b 7.62040001
_cell_length_c 7.62040001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmLuTl2
_chemical_formula_sum 'Pm4 Lu4 Tl8'
_cell_volume 442.52041008
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 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
|
[
[
0,
0,
0
],
[
3.111015275333209,
2.199819997563047,
5.38843652
],
[
1.5555076376666046,
1.0999099987815235,
2.6942182600000004
],
[
4.666522912999814,
3.2997299963445705,
8.082654779999999
]
] |
[
[
4.666522912999815,
0,
2.6942182600000004
],
[
1.5555076376666037,
4.399639995126094,
2.69421826
],
[
0,
0,
5.388436519999999
]
] |
[
61,
71,
81,
81
] |
[
1,
1,
1
] | -0.319683
| 0
| 0
| 225
| 225
|
[
"Lu",
"Pm",
"Tl"
] |
mp-978808
|
mp-978808
|
Sm2ZnGa
|
# generated using pymatgen
data_Sm2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16934655
_cell_length_b 5.16934655
_cell_length_c 5.16934655
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2ZnGa
_chemical_formula_sum 'Sm2 Zn1 Ga1'
_cell_volume 97.67691763
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Sm Sm1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sm2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31056000
_cell_length_b 7.31056000
_cell_length_c 7.31056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2ZnGa
_chemical_formula_sum 'Sm8 Zn4 Ga4'
_cell_volume 390.70767046
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 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
|
[
[
4.4767854332654435,
3.165565337779152,
7.754019825
],
[
1.492261811088483,
1.0551884459263836,
2.584673275000001
],
[
0,
0,
0
],
[
2.9845236221769627,
2.110376891852768,
5.169346549999999
]
] |
[
[
4.476785433265444,
0,
2.5846732750000005
],
[
1.4922618110884807,
4.220753783705536,
2.584673275
],
[
0,
0,
5.169346549999999
]
] |
[
62,
62,
30,
31
] |
[
1,
1,
1
] | -0.46425
| 0
| 0.002695
| 225
| 225
|
[
"Sm",
"Zn",
"Ga"
] |
mp-1186469
|
mp-1186469
|
PrPbAu2
|
# generated using pymatgen
data_PrPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17308007
_cell_length_b 5.17308007
_cell_length_c 5.17308007
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPbAu2
_chemical_formula_sum 'Pr1 Pb1 Au2'
_cell_volume 97.88870990
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PrPbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31583999
_cell_length_b 7.31583999
_cell_length_c 7.31583999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPbAu2
_chemical_formula_sum 'Pr4 Pb4 Au8'
_cell_volume 391.55483868
_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 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb4 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.9866791709539875,
2.1119010950101806,
5.17308007
],
[
1.4933395854769937,
1.0559505475050903,
2.586540035
],
[
4.480018756430981,
3.167851642515271,
7.759620105
]
] |
[
[
4.480018756430982,
0,
2.5865400350000005
],
[
1.4933395854769929,
4.223802190020361,
2.586540035
],
[
0,
0,
5.173080069999999
]
] |
[
59,
82,
79,
79
] |
[
1,
1,
1
] | -0.612223
| 0
| 0
| 225
| 225
|
[
"Au",
"Pb",
"Pr"
] |
mp-1095563
|
mp-1095563
|
ScSiIr
|
# generated using pymatgen
data_ScSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07370100
_cell_length_b 6.46116600
_cell_length_c 7.36267900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiIr
_chemical_formula_sum 'Sc4 Si4 Ir4'
_cell_volume 193.79203137
_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 0.25000000 0.01270700 0.31486900 1
Sc Sc1 1 0.25000000 0.51270700 0.18513100 1
Sc Sc2 1 0.75000000 0.98729300 0.68513100 1
Sc Sc3 1 0.75000000 0.48729300 0.81486900 1
Si Si4 1 0.25000000 0.28803900 0.62216500 1
Si Si5 1 0.25000000 0.78803900 0.87783500 1
Si Si6 1 0.75000000 0.71196100 0.37783500 1
Si Si7 1 0.75000000 0.21196100 0.12216500 1
Ir Ir8 1 0.25000000 0.16130500 0.94094900 1
Ir Ir9 1 0.25000000 0.66130500 0.55905100 1
Ir Ir10 1 0.75000000 0.83869500 0.05905100 1
Ir Ir11 1 0.75000000 0.33869500 0.44094900 1
|
# generated using pymatgen
data_ScSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07370100
_cell_length_b 6.46116600
_cell_length_c 7.36267900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSiIr
_chemical_formula_sum 'Sc4 Si4 Ir4'
_cell_volume 193.79203137
_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 0.25000000 0.01270700 0.68513100 1.0
Sc Sc1 1 0.25000000 0.51270700 0.81486900 1.0
Sc Sc2 1 0.75000000 0.98729300 0.31486900 1.0
Sc Sc3 1 0.75000000 0.48729300 0.18513100 1.0
Si Si4 1 0.25000000 0.28803900 0.37783500 1.0
Si Si5 1 0.25000000 0.78803900 0.12216500 1.0
Si Si6 1 0.75000000 0.71196100 0.62216500 1.0
Si Si7 1 0.75000000 0.21196100 0.87783500 1.0
Ir Ir8 1 0.25000000 0.16130500 0.05905100 1.0
Ir Ir9 1 0.25000000 0.66130500 0.44094900 1.0
Ir Ir10 1 0.75000000 0.83869500 0.94094900 1.0
Ir Ir11 1 0.75000000 0.33869500 0.55905100 1.0
|
[
[
1.01842525,
0.082102036362,
2.318279374051
],
[
1.0184252499999997,
3.312685036362,
1.3630601259490003
],
[
3.0552757499999994,
6.379063963638,
5.0443996259490005
],
[
3.05527575,
3.1484809636380002,
5.999618874051
],
[
1.0184252499999997,
1.861067793474,
4.580801180035
],
[
1.0184252499999997,
5.091650793474001,
6.4632173199650005
],
[
3.0552757499999994,
4.600098206526,
2.7818778199650005
],
[
3.05527575,
1.3695152065260001,
0.8994616800350003
],
[
1.01842525,
1.0422183816300001,
6.927905442371
],
[
1.0184252499999997,
4.272801381630001,
4.116113057629
],
[
3.0552757499999994,
5.41894761837,
0.4347735576290005
],
[
3.05527575,
2.1883646183700005,
3.2465659423710003
]
] |
[
[
4.073701,
0,
2.494422445166686e-16
],
[
-3.956323130329854e-16,
6.461166,
3.956323130329854e-16
],
[
0,
0,
7.362679
]
] |
[
21,
21,
21,
21,
14,
14,
14,
14,
77,
77,
77,
77
] |
[
1,
1,
1
] | -1.153293
| 0
| 0
| 62
| 62
|
[
"Ir",
"Sc",
"Si"
] |
mp-1018900
|
mp-1018900
|
PrCuPb
|
# generated using pymatgen
data_PrCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66287954
_cell_length_b 4.66287954
_cell_length_c 7.98483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999343
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuPb
_chemical_formula_sum 'Pr2 Cu2 Pb2'
_cell_volume 150.35052327
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1
Pb Pb4 1 0.33333300 0.66666700 0.75000000 1
Pb Pb5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_PrCuPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66287954
_cell_length_b 4.66287954
_cell_length_c 7.98483400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCuPb
_chemical_formula_sum 'Pr2 Cu2 Pb2'
_cell_volume 150.35051352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.33333333 0.66666667 0.25000000 1.0
Cu Cu3 1 0.66666667 0.33333333 0.75000000 1.0
Pb Pb4 1 0.33333333 0.66666667 0.75000000 1.0
Pb Pb5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
3.992417
],
[
0,
0,
0
],
[
2.331440001524823,
1.3460573342519235,
5.988625500000001
],
[
4.935725900934294e-16,
2.692114668503847,
1.9962085000000007
],
[
2.331440001524823,
1.3460573342519235,
1.996208500000001
],
[
4.935725900934294e-16,
2.692114668503847,
5.9886255
]
] |
[
[
4.662880003049646,
0,
1.320886401617135e-15
],
[
-2.3314400015248222,
4.03817200275577,
2.855190251735341e-16
],
[
0,
0,
7.984834
]
] |
[
59,
59,
29,
29,
82,
82
] |
[
1,
1,
1
] | -0.372939
| 0
| 0.001313
| 194
| 194
|
[
"Cu",
"Pb",
"Pr"
] |
mp-638442
|
mp-638442
|
Gd2Al6Si4Au
|
# generated using pymatgen
data_Gd2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.93883497
_cell_length_b 16.93883497
_cell_length_c 16.93883580
_cell_angle_alpha 14.36396213
_cell_angle_beta 14.36396213
_cell_angle_gamma 14.36396369
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2Al6Si4Au
_chemical_formula_sum 'Gd2 Al6 Si4 Au1'
_cell_volume 260.39669943
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.56561600 0.56561600 0.56561600 1
Gd Gd1 1 0.43438400 0.43438400 0.43438400 1
Al Al2 1 0.18540800 0.18540800 0.18540800 1
Al Al3 1 0.05240800 0.05240800 0.05240800 1
Al Al4 1 0.81459200 0.81459200 0.81459200 1
Al Al5 1 0.94759200 0.94759200 0.94759200 1
Al Al6 1 0.68330600 0.68330600 0.68330600 1
Al Al7 1 0.31669400 0.31669400 0.31669400 1
Si Si8 1 0.73387500 0.73387500 0.73387500 1
Si Si9 1 0.26612500 0.26612500 0.26612500 1
Si Si10 1 0.13543300 0.13543300 0.13543300 1
Si Si11 1 0.86456700 0.86456700 0.86456700 1
Au Au12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Gd2Al6Si4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23542764
_cell_length_b 4.23542764
_cell_length_c 50.28419941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2Al6Si4Au
_chemical_formula_sum 'Gd6 Al18 Si12 Au3'
_cell_volume 781.19005459
_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
Gd Gd0 1 0.33333333 0.66666667 0.23228267 1.0
Gd Gd1 1 0.33333333 0.66666667 0.10105067 1.0
Gd Gd2 1 0.00000000 0.00000000 0.56561600 1.0
Gd Gd3 1 0.00000000 0.00000000 0.43438400 1.0
Gd Gd4 1 0.66666667 0.33333333 0.89894933 1.0
Gd Gd5 1 0.66666667 0.33333333 0.76771733 1.0
Al Al6 1 0.00000000 0.00000000 0.18540800 1.0
Al Al7 1 0.00000000 0.00000000 0.05240800 1.0
Al Al8 1 0.66666667 0.33333333 0.14792533 1.0
Al Al9 1 0.66666667 0.33333333 0.28092533 1.0
Al Al10 1 0.66666667 0.33333333 0.01663933 1.0
Al Al11 1 0.00000000 0.00000000 0.31669400 1.0
Al Al12 1 0.66666667 0.33333333 0.51874133 1.0
Al Al13 1 0.66666667 0.33333333 0.38574133 1.0
Al Al14 1 0.33333333 0.66666667 0.48125867 1.0
Al Al15 1 0.33333333 0.66666667 0.61425867 1.0
Al Al16 1 0.33333333 0.66666667 0.34997267 1.0
Al Al17 1 0.66666667 0.33333333 0.65002733 1.0
Al Al18 1 0.33333333 0.66666667 0.85207467 1.0
Al Al19 1 0.33333333 0.66666667 0.71907467 1.0
Al Al20 1 0.00000000 0.00000000 0.81459200 1.0
Al Al21 1 0.00000000 0.00000000 0.94759200 1.0
Al Al22 1 0.00000000 0.00000000 0.68330600 1.0
Al Al23 1 0.33333333 0.66666667 0.98336067 1.0
Si Si24 1 0.66666667 0.33333333 0.06720833 1.0
Si Si25 1 0.00000000 0.00000000 0.26612500 1.0
Si Si26 1 0.00000000 0.00000000 0.13543300 1.0
Si Si27 1 0.66666667 0.33333333 0.19790033 1.0
Si Si28 1 0.33333333 0.66666667 0.40054167 1.0
Si Si29 1 0.66666667 0.33333333 0.59945833 1.0
Si Si30 1 0.66666667 0.33333333 0.46876633 1.0
Si Si31 1 0.33333333 0.66666667 0.53123367 1.0
Si Si32 1 0.00000000 0.00000000 0.73387500 1.0
Si Si33 1 0.33333333 0.66666667 0.93279167 1.0
Si Si34 1 0.33333333 0.66666667 0.80209967 1.0
Si Si35 1 0.00000000 0.00000000 0.86456700 1.0
Au Au36 1 0.00000000 0.00000000 0.00000000 1.0
Au Au37 1 0.66666667 0.33333333 0.33333333 1.0
Au Au38 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.5463740094419234,
2.069175032029036,
5.734050943626344
],
[
2.7235582581069493,
1.5890931782568043,
12.263823131784436
],
[
1.1624956018617014,
0.678272192332677,
7.713402964548163
],
[
0.3285946102777013,
0.19172252036466034,
14.331146358118527
],
[
5.107436665687171,
2.979996017953162,
10.284471110862626
],
[
5.941337657271172,
3.4665456899211793,
3.6667277172922605
],
[
4.28428233800975,
2.499716617697576,
16.816930202353436
],
[
1.9856499295391228,
1.1585515925882635,
1.1809438730573414
],
[
4.60134654284743,
2.684711582823521,
14.300744746192082
],
[
1.6685857247014437,
0.9735566274623192,
3.697129329218694
],
[
0.8491557367909465,
0.4954502385236422,
10.20003248404951
],
[
5.4207765307579265,
3.162817971762198,
7.797841591361271
],
[
0,
0,
0
]
] |
[
[
4.202196665725605,
0,
0.5295191377053923
],
[
2.0677356018232675,
3.65826821028584,
0.5295191377053923
],
[
0,
0,
16.9388358
]
] |
[
64,
64,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
79
] |
[
1,
1,
1
] | -0.40116
| 0
| 0
| 166
| 166
|
[
"Al",
"Au",
"Gd",
"Si"
] |
mp-1223634
|
mp-1223634
|
La2(GaNi)5
|
# generated using pymatgen
data_La2(GaNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33212228
_cell_length_b 6.33212228
_cell_length_c 5.18105100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.06699055
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2(GaNi)5
_chemical_formula_sum 'La2 Ga5 Ni5'
_cell_volume 203.87502116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68904700 0.68904700 0.00000000 1
La La1 1 0.31032900 0.31032900 0.50000000 1
Ga Ga2 1 0.21877300 0.77459300 0.25516900 1
Ga Ga3 1 0.21877300 0.77459300 0.74483100 1
Ga Ga4 1 0.77459300 0.21877300 0.25516900 1
Ga Ga5 1 0.77459300 0.21877300 0.74483100 1
Ga Ga6 1 0.08845400 0.08845400 0.00000000 1
Ni Ni7 1 0.93618400 0.93618400 0.50000000 1
Ni Ni8 1 0.07574100 0.46030900 0.00000000 1
Ni Ni9 1 0.54268700 0.91051700 0.50000000 1
Ni Ni10 1 0.91051700 0.54268700 0.50000000 1
Ni Ni11 1 0.46030900 0.07574100 0.00000000 1
|
# generated using pymatgen
data_La2(GaNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04973600
_cell_length_b 9.77675000
_cell_length_c 5.18105100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2(GaNi)5
_chemical_formula_sum 'La4 Ga10 Ni10'
_cell_volume 407.75004243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68904700 0.00000000 0.00000000 1.0
La La1 1 0.31032900 0.00000000 0.50000000 1.0
La La2 1 0.18904700 0.50000000 0.00000000 1.0
La La3 1 0.81032900 0.50000000 0.50000000 1.0
Ga Ga4 1 0.49668300 0.72209000 0.25516900 1.0
Ga Ga5 1 0.49668300 0.72209000 0.74483100 1.0
Ga Ga6 1 0.49668300 0.27791000 0.25516900 1.0
Ga Ga7 1 0.49668300 0.27791000 0.74483100 1.0
Ga Ga8 1 0.08845400 0.00000000 0.00000000 1.0
Ga Ga9 1 0.99668300 0.22209000 0.25516900 1.0
Ga Ga10 1 0.99668300 0.22209000 0.74483100 1.0
Ga Ga11 1 0.99668300 0.77791000 0.25516900 1.0
Ga Ga12 1 0.99668300 0.77791000 0.74483100 1.0
Ga Ga13 1 0.58845400 0.50000000 0.00000000 1.0
Ni Ni14 1 0.93618400 0.00000000 0.50000000 1.0
Ni Ni15 1 0.26802500 0.80771600 0.00000000 1.0
Ni Ni16 1 0.72660200 0.81608500 0.50000000 1.0
Ni Ni17 1 0.72660200 0.18391500 0.50000000 1.0
Ni Ni18 1 0.26802500 0.19228400 0.00000000 1.0
Ni Ni19 1 0.43618400 0.50000000 0.50000000 1.0
Ni Ni20 1 0.76802500 0.30771600 0.00000000 1.0
Ni Ni21 1 0.22660200 0.31608500 0.50000000 1.0
Ni Ni22 1 0.22660200 0.68391500 0.50000000 1.0
Ni Ni23 1 0.76802500 0.69228400 0.00000000 1.0
|
[
[
5.181051,
4.281990556593026,
3.5255983363090753
],
[
2.5905255,
1.9284981248549915,
1.5878385743040158
],
[
3.8590073973809997,
4.8136047485919855,
0.4437853338896106
],
[
1.3220436026189997,
4.8136047485919855,
0.4437853338896104
],
[
3.859007397381,
1.3595355905149085,
4.638900632301376
],
[
1.322043602619,
1.3595355905149085,
4.638900632301376
],
[
-3.3658533668891276e-17,
0.5496855696242485,
0.4525863623814963
],
[
2.5905254999999996,
5.81779043698541,
4.7901068473981825
],
[
-1.7515687221147345e-16,
2.860528804442628,
-0.07990090613405819
],
[
2.5905254999999996,
5.658286293413094,
2.3296337749557416
],
[
2.5905255,
3.37245588354031,
5.105872953493396
],
[
-2.882098038093803e-17,
0.470682328994847,
2.8226702501388643
]
] |
[
[
5.181051,
0,
3.1724787616845965e-16
],
[
-3.8052019884789013e-16,
6.2143664461103905,
-1.2154925924618858
],
[
0,
0,
6.33212228
]
] |
[
57,
57,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.473521
| 0
| 0.058869
| 38
| 38
|
[
"Ga",
"La",
"Ni"
] |
mp-705844
|
mp-705844
|
Mo5(O4F)3
|
# generated using pymatgen
data_Mo5(O4F)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59999600
_cell_length_b 6.79096651
_cell_length_c 8.57982534
_cell_angle_alpha 103.41159759
_cell_angle_beta 108.75037750
_cell_angle_gamma 89.28381854
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo5(O4F)3
_chemical_formula_sum 'Mo5 O12 F3'
_cell_volume 299.86006698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.95067900 0.98730200 0.99604800 1
Mo Mo1 1 0.37065500 0.61381400 0.80417500 1
Mo Mo2 1 0.84192900 0.19424500 0.59922700 1
Mo Mo3 1 0.25472400 0.81366200 0.40681100 1
Mo Mo4 1 0.60035400 0.40090600 0.19880100 1
O O5 1 0.68672800 0.80073700 0.89998600 1
O O6 1 0.18163800 0.79389400 0.89613300 1
O O7 1 0.09347000 0.39566000 0.69606900 1
O O8 1 0.89706200 0.09831200 0.79794300 1
O O9 1 0.51129300 0.00534900 0.49909000 1
O O10 1 0.01246300 0.00610000 0.50135500 1
O O11 1 0.29666400 0.70536600 0.59350900 1
O O12 1 0.69896800 0.30087700 0.39850100 1
O O13 1 0.40874100 0.61230500 0.30374600 1
O O14 1 0.79327100 0.19110700 0.09541300 1
O O15 1 0.09886100 0.90142900 0.19878800 1
O O16 1 0.49816700 0.49596200 0.00307600 1
F F17 1 0.59785700 0.40353900 0.70028300 1
F F18 1 0.90980100 0.60182100 0.29879000 1
F F19 1 0.28904400 0.19795700 0.09869300 1
|
# generated using pymatgen
data_Mo5(O4F)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59999600
_cell_length_b 6.79096651
_cell_length_c 8.57982534
_cell_angle_alpha 103.41159759
_cell_angle_beta 108.75037750
_cell_angle_gamma 89.28381854
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo5(O4F)3
_chemical_formula_sum 'Mo5 O12 F3'
_cell_volume 299.86006676
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.95067900 0.98730200 0.99604800 1.0
Mo Mo1 1 0.37065500 0.61381400 0.80417500 1.0
Mo Mo2 1 0.84192900 0.19424500 0.59922700 1.0
Mo Mo3 1 0.25472400 0.81366200 0.40681100 1.0
Mo Mo4 1 0.60035400 0.40090600 0.19880100 1.0
O O5 1 0.68672800 0.80073700 0.89998600 1.0
O O6 1 0.18163800 0.79389400 0.89613300 1.0
O O7 1 0.09347000 0.39566000 0.69606900 1.0
O O8 1 0.89706200 0.09831200 0.79794300 1.0
O O9 1 0.51129300 0.00534900 0.49909000 1.0
O O10 1 0.01246300 0.00610000 0.50135500 1.0
O O11 1 0.29666400 0.70536600 0.59350900 1.0
O O12 1 0.69896800 0.30087700 0.39850100 1.0
O O13 1 0.40874100 0.61230500 0.30374600 1.0
O O14 1 0.79327100 0.19110700 0.09541300 1.0
O O15 1 0.09886100 0.90142900 0.19878800 1.0
O O16 1 0.49816700 0.49596200 0.00307600 1.0
F F17 1 0.59785700 0.40353900 0.70028300 1.0
F F18 1 0.90980100 0.60182100 0.29879000 1.0
F F19 1 0.28904400 0.19795700 0.09869300 1.0
|
[
[
0.25588774184448926,
0.0836894721066146,
8.654701331982091
],
[
3.1654120820122906,
2.545259290830453,
8.640854537063998
],
[
0.47961206010583335,
5.310537927017272,
6.694974149789093
],
[
3.869113650245767,
1.2281090607499103,
5.125441134532425
],
[
1.852609925304641,
3.9484848481839836,
3.3687290586947305
],
[
1.5725334864830693,
1.313294635405604,
8.599506951397021
],
[
4.247875726751389,
1.3583952069621925,
9.486437305670227
],
[
4.538176130086541,
3.983059975815996,
8.555903955342027
],
[
0.14455765412924432,
5.9428093183862964,
8.451784991807978
],
[
2.14883713659767,
6.555506152174863,
6.728527919842754
],
[
4.794363644139827,
6.55055649131866,
7.644719520338254
],
[
3.5985167714255337,
1.941862019582635,
6.822361609186368
],
[
1.2851618259459194,
4.607751993037705,
5.062164263035418
],
[
2.962778316022041,
2.555204747863756,
4.281079587107978
],
[
0.7362387813136252,
5.3312197322992505,
2.464869787864961
],
[
4.734684079191927,
0.6496578165869518,
3.4829638996442323
],
[
2.4367916430187204,
3.321993553447303,
1.7236635167900176
],
[
1.867022830913986,
3.9311313767666953,
7.67170455050485
],
[
0.3010948541313285,
2.6243022770467577,
3.35311619996578
],
[
3.4130988569679035,
5.286073025421765,
3.389878307751706
]
] |
[
[
5.302793077431238,
0,
1.8000946580564434
],
[
-0.44505556209617103,
6.5907601281000705,
1.5751293979972512
],
[
0,
0,
8.57982534
]
] |
[
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9
] |
[
1,
1,
1
] | -2.091458
| 0
| 0.001483
| 1
| 1
|
[
"F",
"Mo",
"O"
] |
mp-31363
|
mp-31363
|
K2TaCl6
|
# generated using pymatgen
data_K2TaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15093128
_cell_length_b 7.15093128
_cell_length_c 7.15093128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TaCl6
_chemical_formula_sum 'K2 Ta1 Cl6'
_cell_volume 258.56683279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76076800 0.76076800 0.23923200 1
Cl Cl4 1 0.23923200 0.76076800 0.23923200 1
Cl Cl5 1 0.23923200 0.76076800 0.76076800 1
Cl Cl6 1 0.23923200 0.23923200 0.76076800 1
Cl Cl7 1 0.76076800 0.23923200 0.23923200 1
Cl Cl8 1 0.76076800 0.23923200 0.76076800 1
|
# generated using pymatgen
data_K2TaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11294400
_cell_length_b 10.11294400
_cell_length_c 10.11294400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TaCl6
_chemical_formula_sum 'K8 Ta4 Cl24'
_cell_volume 1034.26733110
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta8 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta9 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta10 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.76076800 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.73923200 1.0
Cl Cl14 1 0.00000000 0.76076800 0.00000000 1.0
Cl Cl15 1 0.73923200 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23923200 0.00000000 1.0
Cl Cl17 1 0.00000000 0.50000000 0.26076800 1.0
Cl Cl18 1 0.76076800 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.23923200 1.0
Cl Cl20 1 0.00000000 0.26076800 0.50000000 1.0
Cl Cl21 1 0.73923200 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.73923200 0.50000000 1.0
Cl Cl23 1 0.00000000 0.00000000 0.76076800 1.0
Cl Cl24 1 0.26076800 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.23923200 1.0
Cl Cl26 1 0.50000000 0.76076800 0.50000000 1.0
Cl Cl27 1 0.23923200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23923200 0.50000000 1.0
Cl Cl29 1 0.50000000 0.50000000 0.76076800 1.0
Cl Cl30 1 0.26076800 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.73923200 1.0
Cl Cl32 1 0.50000000 0.26076800 0.00000000 1.0
Cl Cl33 1 0.23923200 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.73923200 0.00000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.26076800 1.0
|
[
[
6.192888149196773,
4.379033205426845,
10.726396920000001
],
[
2.064296049732257,
1.459677735142281,
3.5754656399999982
],
[
0,
0,
0
],
[
6.281801508650839,
4.441904444834893,
7.150931279999999
],
[
3.0519873948713516,
4.4419044448348926,
9.015665328023038
],
[
5.205196804057676,
1.3968064957342332,
9.015665328023038
],
[
1.9753826902781904,
1.3968064957342332,
7.15093128
],
[
3.051987394871353,
4.4419044448348926,
5.286197231976959
],
[
5.205196804057676,
1.3968064957342332,
5.286197231976959
]
] |
[
[
6.192888149196772,
0,
3.575465640000001
],
[
2.0642960497322576,
5.838710940569126,
3.5754656400000004
],
[
0,
0,
7.150931279999999
]
] |
[
19,
19,
73,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.007073
| 0
| 0.025634
| 225
| 225
|
[
"K",
"Ta",
"Cl"
] |
mp-753621
|
mp-753621
|
Li5SbS
|
# generated using pymatgen
data_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69489798
_cell_length_b 8.69489798
_cell_length_c 6.20142819
_cell_angle_alpha 89.52880557
_cell_angle_beta 89.52880557
_cell_angle_gamma 147.55932247
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5SbS
_chemical_formula_sum 'Li10 Sb2 S2'
_cell_volume 251.38670168
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82168900 0.74644800 0.58937000 1
Li Li1 1 0.80235000 0.18440500 0.49479700 1
Li Li2 1 0.63576500 0.36423500 0.25000000 1
Li Li3 1 0.81559500 0.19765000 0.00520300 1
Li Li4 1 0.74644800 0.82168900 0.08937000 1
Li Li5 1 0.25355200 0.17831100 0.91063000 1
Li Li6 1 0.18440500 0.80235000 0.99479700 1
Li Li7 1 0.36423500 0.63576500 0.75000000 1
Li Li8 1 0.19765000 0.81559500 0.50520300 1
Li Li9 1 0.17831100 0.25355200 0.41063000 1
Sb Sb10 1 0.66691000 0.33309000 0.75000000 1
Sb Sb11 1 0.33309000 0.66691000 0.25000000 1
S S12 1 0.92504000 0.07496000 0.75000000 1
S S13 1 0.07496000 0.92504000 0.25000000 1
|
# generated using pymatgen
data_Li5SbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85752600
_cell_length_b 16.69758799
_cell_length_c 6.20142819
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.68708655
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5SbS
_chemical_formula_sum 'Li20 Sb4 S4'
_cell_volume 502.77340294
_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 0.71593150 0.46237950 0.58937000 1.0
Li Li1 1 0.00662250 0.19102750 0.49479700 1.0
Li Li2 1 0.00000000 0.36423500 0.25000000 1.0
Li Li3 1 0.99337750 0.19102750 0.00520300 1.0
Li Li4 1 0.21593150 0.03762050 0.08937000 1.0
Li Li5 1 0.28406850 0.46237950 0.91063000 1.0
Li Li6 1 0.50662250 0.30897250 0.99479700 1.0
Li Li7 1 0.50000000 0.13576500 0.75000000 1.0
Li Li8 1 0.49337750 0.30897250 0.50520300 1.0
Li Li9 1 0.78406850 0.03762050 0.41063000 1.0
Li Li10 1 0.21593150 0.96237950 0.58937000 1.0
Li Li11 1 0.50662250 0.69102750 0.49479700 1.0
Li Li12 1 0.50000000 0.86423500 0.25000000 1.0
Li Li13 1 0.49337750 0.69102750 0.00520300 1.0
Li Li14 1 0.71593150 0.53762050 0.08937000 1.0
Li Li15 1 0.78406850 0.96237950 0.91063000 1.0
Li Li16 1 0.00662250 0.80897250 0.99479700 1.0
Li Li17 1 0.00000000 0.63576500 0.75000000 1.0
Li Li18 1 0.99337750 0.80897250 0.50520300 1.0
Li Li19 1 0.28406850 0.53762050 0.41063000 1.0
Sb Sb20 1 0.00000000 0.33309000 0.75000000 1.0
Sb Sb21 1 0.50000000 0.16691000 0.25000000 1.0
Sb Sb22 1 0.50000000 0.83309000 0.75000000 1.0
Sb Sb23 1 0.00000000 0.66691000 0.25000000 1.0
S S24 1 0.00000000 0.07496000 0.75000000 1.0
S S25 1 0.50000000 0.42504000 0.25000000 1.0
S S26 1 0.50000000 0.57496000 0.75000000 1.0
S S27 1 0.00000000 0.92504000 0.25000000 1.0
|
[
[
3.584882067280848,
3.6533513943584746,
1.6970974469747642
],
[
0.9468384165986673,
3.0671179562488597,
5.648415235482349
],
[
1.7426811480567923,
1.549685000236895,
2.867892222810034
],
[
0.9227853663139505,
0.03225204422493026,
5.641417918435613
],
[
3.8481646513926058,
0.5539813938846853,
9.160161809374818
],
[
0.9913140183945711,
5.644758607062895,
0.9425978011700226
],
[
3.916693303473227,
6.16648795672265,
4.461341692109229
],
[
3.0967975217303856,
4.649055000710685,
7.234867387734807
],
[
3.89264025318851,
3.13162204469872,
4.454344375062491
],
[
1.2545966025063298,
2.5453886065891047,
8.405662163570076
],
[
1.6850698122400263,
4.649055000710685,
3.3927375984426744
],
[
3.1544088575471516,
1.549685000236895,
6.710022012102166
],
[
0.4811075634558639,
4.649055000710685,
7.531318759977065
],
[
4.358371106331313,
1.549685000236895,
2.5714408505677757
]
] |
[
[
4.664170180855237,
0,
1.3568623159664097
],
[
0.1753084889319405,
6.19874000094758,
0.05099931457843052
],
[
0,
0,
8.69489798
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
51,
51,
16,
16
] |
[
1,
1,
1
] | -0.967845
| 0.9054
| 0.068144
| 15
| 15
|
[
"Li",
"S",
"Sb"
] |
mp-11172
|
mp-11172
|
LiIrF6
|
# generated using pymatgen
data_LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49673255
_cell_length_b 5.49673255
_cell_length_c 5.49673228
_cell_angle_alpha 56.70411123
_cell_angle_beta 56.70411123
_cell_angle_gamma 56.70410818
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIrF6
_chemical_formula_sum 'Li1 Ir1 F6'
_cell_volume 108.49785630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.23905800 0.64522800 0.87466900 1
F F3 1 0.87466900 0.23905800 0.64522800 1
F F4 1 0.35477200 0.12533100 0.76094200 1
F F5 1 0.64522800 0.87466900 0.23905800 1
F F6 1 0.12533100 0.76094200 0.35477200 1
F F7 1 0.76094200 0.35477200 0.12533100 1
|
# generated using pymatgen
data_LiIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22066406
_cell_length_b 5.22066406
_cell_length_c 13.78987343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIrF6
_chemical_formula_sum 'Li3 Ir3 F18'
_cell_volume 325.49356607
_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 0.33333333 0.66666667 0.16666667 1.0
Li Li1 1 1.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.66666667 0.33333333 0.83333333 1.0
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir4 1 0.66666667 0.33333333 0.33333333 1.0
Ir Ir5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.27442367 0.95501733 0.08034833 1.0
F F7 1 0.68059367 0.72557633 0.08034833 1.0
F F8 1 0.62168400 0.01392700 0.25298500 1.0
F F9 1 0.04498267 0.31940633 0.08034833 1.0
F F10 1 0.98607300 0.60775700 0.25298500 1.0
F F11 1 0.39224300 0.37831600 0.25298500 1.0
F F12 1 0.94109033 0.28835067 0.41368167 1.0
F F13 1 0.34726033 0.05890967 0.41368167 1.0
F F14 1 0.28835067 0.34726033 0.58631833 1.0
F F15 1 0.71164933 0.65273967 0.41368167 1.0
F F16 1 0.65273967 0.94109033 0.58631833 1.0
F F17 1 0.05890967 0.71164933 0.58631833 1.0
F F18 1 0.60775700 0.62168400 0.74701500 1.0
F F19 1 0.01392700 0.39224300 0.74701500 1.0
F F20 1 0.95501733 0.68059367 0.91965167 1.0
F F21 1 0.37831600 0.98607300 0.74701500 1.0
F F22 1 0.31940633 0.27442367 0.91965167 1.0
F F23 1 0.72557633 0.04498267 0.91965167 1.0
|
[
[
3.111360915553027,
2.148104030404306,
5.227596488592372
],
[
0,
0,
0
],
[
3.353709468263063,
1.0270429066007851,
3.517308520467954
],
[
2.52255413891237,
3.7577600083394076,
4.0861456108793375
],
[
1.1534977598483376,
1.5241743261491927,
5.362058375617644
],
[
5.069224071257717,
2.7720337346594195,
5.0931346015671
],
[
3.700167692193684,
0.5384480524692044,
6.3690473663054075
],
[
2.8690123628429904,
3.269165154207826,
6.937884456716789
]
] |
[
[
4.594426059931831,
0,
2.479230348592372
],
[
1.6282957711742225,
4.2962080608086115,
2.4792303485923717
],
[
0,
0,
5.49673228
]
] |
[
3,
77,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.219779
| 0
| 0
| 148
| 148
|
[
"F",
"Ir",
"Li"
] |
mp-1205588
|
mp-1205588
|
Mn3GeN
|
# generated using pymatgen
data_Mn3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49984066
_cell_length_b 5.49984066
_cell_length_c 5.49984066
_cell_angle_alpha 123.08104743
_cell_angle_beta 123.08104743
_cell_angle_gamma 84.74148246
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3GeN
_chemical_formula_sum 'Mn6 Ge2 N2'
_cell_volume 111.64270551
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68628000 0.18628000 0.87256100 1
Mn Mn1 1 0.31372000 0.81372000 0.12743900 1
Mn Mn2 1 0.18628000 0.31372000 0.50000000 1
Mn Mn3 1 0.81372000 0.68628000 0.50000000 1
Mn Mn4 1 0.25000000 0.25000000 0.00000000 1
Mn Mn5 1 0.75000000 0.75000000 0.00000000 1
Ge Ge6 1 0.75000000 0.25000000 0.50000000 1
Ge Ge7 1 0.25000000 0.75000000 0.50000000 1
N N8 1 0.00000000 0.00000000 0.00000000 1
N N9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Mn3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24175600
_cell_length_b 5.24175600
_cell_length_c 8.12655999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3GeN
_chemical_formula_sum 'Mn12 Ge4 N4'
_cell_volume 223.28541042
_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 0.18628050 0.68628050 0.00000000 1.0
Mn Mn1 1 0.31371950 0.81371950 0.50000000 1.0
Mn Mn2 1 0.18628050 0.31371950 0.50000000 1.0
Mn Mn3 1 0.81371950 0.68628050 0.50000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.25000000 1.0
Mn Mn6 1 0.68628050 0.18628050 0.50000000 1.0
Mn Mn7 1 0.81371950 0.31371950 0.00000000 1.0
Mn Mn8 1 0.68628050 0.81371950 0.00000000 1.0
Mn Mn9 1 0.31371950 0.18628050 0.00000000 1.0
Mn Mn10 1 0.50000000 0.50000000 0.75000000 1.0
Mn Mn11 1 0.00000000 0.00000000 0.75000000 1.0
Ge Ge12 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge14 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.75000000 1.0
N N16 1 0.00000000 0.00000000 0.50000000 1.0
N N17 1 0.50000000 0.50000000 0.50000000 1.0
N N18 1 0.50000000 0.50000000 0.00000000 1.0
N N19 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.060851847766728,
3.5843693819083615,
1.7530010296339542
],
[
1.1935032936088112,
0.8205534254838236,
-1.248942540857124
],
[
-0.07075750884572449,
3.023010424257109,
3.320280814342309
],
[
3.3251126502212642,
1.3819123831350764,
-2.8162223255654784
],
[
0.8135887853438849,
1.1012307018480463,
1.5009747871942078
],
[
2.440766356031655,
3.303692105544139,
-0.9969162984173767
],
[
3.117745140612815,
1.1012307018480465,
0.25202924438486257
],
[
0.13661000076272484,
3.3036921055441395,
0.25202924439196933
],
[
0,
0,
0
],
[
1.6271775706877698,
2.2024614036960926,
-2.4978910856115846
]
] |
[
[
4.608312710537859,
0,
-2.4978910856186913
],
[
-1.35395756916232,
4.404922807392186,
-2.4978910856044783
],
[
0,
0,
5.49984066
]
] |
[
25,
25,
25,
25,
25,
25,
32,
32,
7,
7
] |
[
1,
1,
1
] | -0.28433
| 0
| 0.007052
| 140
| 140
|
[
"Ge",
"Mn",
"N"
] |
mp-1218601
|
mp-1218601
|
Sr3CaNi2(WO6)2
|
# generated using pymatgen
data_Sr3CaNi2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62333229
_cell_length_b 5.65114032
_cell_length_c 7.95770034
_cell_angle_alpha 90.09616770
_cell_angle_beta 90.03984793
_cell_angle_gamma 90.10293692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaNi2(WO6)2
_chemical_formula_sum 'Sr3 Ca1 Ni2 W2 O12'
_cell_volume 252.88088400
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49375400 0.97134300 0.74912800 1
Sr Sr1 1 0.00421100 0.47585100 0.75003000 1
Sr Sr2 1 0.50412700 0.02544000 0.25081000 1
Ca Ca3 1 0.99387100 0.53861600 0.24842800 1
Ni Ni4 1 0.99996400 0.00134500 0.00126000 1
Ni Ni5 1 0.49974500 0.49897900 0.49796800 1
W W6 1 0.49862700 0.49953000 0.00299300 1
W W7 1 0.00146500 0.99989300 0.49746400 1
O O8 1 0.05874300 0.96991500 0.25756600 1
O O9 1 0.55874800 0.50212100 0.76085400 1
O O10 1 0.93976300 0.01760900 0.73928200 1
O O11 1 0.42118700 0.49492400 0.24191700 1
O O12 1 0.21016800 0.72802900 0.53311400 1
O O13 1 0.71201700 0.76989200 0.03275900 1
O O14 1 0.80016900 0.27744600 0.45667600 1
O O15 1 0.29309900 0.22526700 0.97063700 1
O O16 1 0.27553600 0.20762700 0.52615700 1
O O17 1 0.77549400 0.29607200 0.04333700 1
O O18 1 0.72908300 0.78766300 0.47151400 1
O O19 1 0.23022800 0.71243600 0.96810800 1
|
# generated using pymatgen
data_Sr3CaNi2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62333229
_cell_length_b 5.65114032
_cell_length_c 7.95770034
_cell_angle_alpha 90.09616770
_cell_angle_beta 90.03984793
_cell_angle_gamma 90.10293692
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaNi2(WO6)2
_chemical_formula_sum 'Sr3 Ca1 Ni2 W2 O12'
_cell_volume 252.88088394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49375400 0.97134300 0.74912800 1.0
Sr Sr1 1 0.00421100 0.47585100 0.75003000 1.0
Sr Sr2 1 0.50412700 0.02544000 0.25081000 1.0
Ca Ca3 1 0.99387100 0.53861600 0.24842800 1.0
Ni Ni4 1 0.99996400 0.00134500 0.00126000 1.0
Ni Ni5 1 0.49974500 0.49897900 0.49796800 1.0
W W6 1 0.49862700 0.49953000 0.00299300 1.0
W W7 1 0.00146500 0.99989300 0.49746400 1.0
O O8 1 0.05874300 0.96991500 0.25756600 1.0
O O9 1 0.55874800 0.50212100 0.76085400 1.0
O O10 1 0.93976300 0.01760900 0.73928200 1.0
O O11 1 0.42118700 0.49492400 0.24191700 1.0
O O12 1 0.21016800 0.72802900 0.53311400 1.0
O O13 1 0.71201700 0.76989200 0.03275900 1.0
O O14 1 0.80016900 0.27744600 0.45667600 1.0
O O15 1 0.29309900 0.22526700 0.97063700 1.0
O O16 1 0.27553600 0.20762700 0.52615700 1.0
O O17 1 0.77549400 0.29607200 0.04333700 1.0
O O18 1 0.72908300 0.78766300 0.47151400 1.0
O O19 1 0.23022800 0.71243600 0.96810800 1.0
|
[
[
2.856657018620955,
5.48917898950238,
2.003597619188555
],
[
5.604485427741122,
2.6890926390921615,
1.9898054218313672
],
[
2.788716432525487,
0.14376457491631747,
5.960131508669975
],
[
0.03993739210889123,
3.043785388487706,
5.9858696233501325
],
[
0.0002161042601557484,
0.007600760741448388,
7.947686254255405
],
[
2.8181687244672786,
2.8197918171057066,
3.9977966411331947
],
[
2.8244612062574714,
2.8229055860042473,
7.936660220834104
],
[
5.625251028720103,
5.650518557657288,
4.004609823869356
],
[
5.3028533222493035,
5.481109185533021,
5.913585883933025
],
[
2.4864072503294223,
2.837547646287588,
1.9060891866793452
],
[
0.3389114815001801,
0.09951062891908155,
2.0746471596331566
],
[
3.259885159441077,
2.7968765124168047,
6.035028076182324
],
[
4.448883027872754,
4.11418159244307,
3.7191553629514598
],
[
1.627245325489491,
4.350754564130247,
7.703190273695859
],
[
1.1265345184146809,
1.5678815350720372,
4.325459666740301
],
[
3.977426827568535,
1.2730115761664342,
0.23303401793457895
],
[
4.076010177484193,
1.1733257624272895,
3.76983666051616
],
[
1.26547943745598,
1.6731393563138346,
7.614767735792773
],
[
1.5314581019229454,
4.451180675012239,
4.211944764392608
],
[
4.3359205944292665,
4.026063627951318,
0.2575340125732775
]
] |
[
[
5.623330930027893,
0,
-0.003910901209458447
],
[
0.010159365556815967,
5.6511232278426675,
0.009485112453334277
],
[
0,
0,
7.95770034
]
] |
[
38,
38,
38,
20,
28,
28,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.592808
| 0
| 0.008596
| 1
| 1
|
[
"Ca",
"Ni",
"O",
"Sr",
"W"
] |
mp-21437
|
mp-21437
|
Fe2TeO6
|
# generated using pymatgen
data_Fe2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67130400
_cell_length_b 4.67130300
_cell_length_c 9.21703600
_cell_angle_alpha 89.99999378
_cell_angle_beta 89.99998152
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2TeO6
_chemical_formula_sum 'Fe4 Te2 O12'
_cell_volume 201.12564664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999900 0.49999900 0.16508000 1
Fe Fe1 1 0.99999900 0.00000000 0.66508100 1
Fe Fe2 1 0.00000000 0.00000000 0.33491900 1
Fe Fe3 1 0.49999900 0.50000000 0.83491800 1
Te Te4 1 0.00000000 0.00000000 0.00000200 1
Te Te5 1 0.50000000 0.50000000 0.50000300 1
O O6 1 0.29766300 0.29766300 0.99999900 1
O O7 1 0.20233700 0.79766400 0.49999900 1
O O8 1 0.79766400 0.20233700 0.49999900 1
O O9 1 0.70233700 0.70233600 0.99999900 1
O O10 1 0.30811300 0.30811300 0.33867000 1
O O11 1 0.19188700 0.80811300 0.83867000 1
O O12 1 0.80811400 0.19188700 0.83867000 1
O O13 1 0.80811400 0.19188700 0.16133000 1
O O14 1 0.19188700 0.80811400 0.16133000 1
O O15 1 0.69188700 0.69188700 0.33867000 1
O O16 1 0.30811400 0.30811400 0.66133000 1
O O17 1 0.69188700 0.69188600 0.66133100 1
|
# generated using pymatgen
data_Fe2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67130350
_cell_length_b 4.67130350
_cell_length_c 9.21703600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2TeO6
_chemical_formula_sum 'Fe4 Te2 O12'
_cell_volume 201.12564664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16508000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.66508000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.33492000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.83492000 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.29766300 0.29766300 0.00000000 1.0
O O7 1 0.20233700 0.79766300 0.50000000 1.0
O O8 1 0.79766300 0.20233700 0.50000000 1.0
O O9 1 0.70233700 0.70233700 0.00000000 1.0
O O10 1 0.30811300 0.30811300 0.33867000 1.0
O O11 1 0.19188700 0.80811300 0.83867000 1.0
O O12 1 0.80811300 0.19188700 0.83867000 1.0
O O13 1 0.80811300 0.19188700 0.16133000 1.0
O O14 1 0.19188700 0.80811300 0.16133000 1.0
O O15 1 0.69188700 0.69188700 0.33867000 1.0
O O16 1 0.30811300 0.30811300 0.66133000 1.0
O O17 1 0.69188700 0.69188700 0.66133000 1.0
|
[
[
2.3356473286957966,
2.3356468286969863,
1.521549309768926
],
[
4.671299328695756,
0,
6.130077026582152
],
[
0,
0,
3.0869604800840005
],
[
2.3356473286957966,
2.3356514999999862,
7.6954702699374335
],
[
0,
0,
0.000018434072
],
[
2.3356519999997967,
2.3356514999999862,
4.608546657998939
],
[
1.390474362551879,
1.390474064888992,
9.217027382392356
],
[
0.9451776374478206,
3.7261302361919784,
4.608509492325373
],
[
3.7261310338557734,
0.9451774351109944,
4.608510087386521
],
[
3.2808296374477144,
3.2808242638079803,
9.217028197317017
],
[
1.439289489351875,
1.4392891812389916,
3.1215342025923767
],
[
0.8963625106478216,
3.7749406812389776,
7.730052281035532
],
[
3.774946160655772,
0.8963623187609947,
7.730052896987854
],
[
3.774946160655772,
0.8963623187609947,
1.4869857327478542
],
[
0.8963625106478216,
3.7749453525419776,
1.4869851167960393
],
[
3.232014510647719,
3.232013818760981,
3.121534975429504
],
[
1.439294160655875,
1.4392938525419916,
6.09550303835439
],
[
3.232014510647719,
3.232009147457981,
6.095513028224996
]
] |
[
[
4.671303999999757,
0,
0.0000015066676576400132
],
[
-1.6313234258519674e-13,
4.6713029999999724,
5.071142221133085e-7
],
[
0,
0,
9.217036
]
] |
[
26,
26,
26,
26,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.638986
| 1.2382
| 0
| 136
| 136
|
[
"Fe",
"O",
"Te"
] |
mp-1188713
|
mp-1188713
|
BaMg(CO3)2
|
# generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06448500
_cell_length_b 5.07723617
_cell_length_c 11.78840450
_cell_angle_alpha 102.09160934
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.91696351
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg(CO3)2
_chemical_formula_sum 'Ba2 Mg2 C4 O12'
_cell_volume 254.94251468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22708300 0.00000000 0.75000000 1
Ba Ba1 1 0.77291700 0.00000000 0.25000000 1
Mg Mg2 1 0.00000000 0.50000000 0.00000000 1
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1
C C4 1 0.83837900 0.22908200 0.60830800 1
C C5 1 0.60929700 0.77091800 0.89169200 1
C C6 1 0.16162100 0.77091800 0.39169200 1
C C7 1 0.39070300 0.22908200 0.10830800 1
O O8 1 0.87243100 0.63667000 0.40212000 1
O O9 1 0.23576100 0.36333000 0.09788000 1
O O10 1 0.12756900 0.36333000 0.59788000 1
O O11 1 0.76423900 0.63667000 0.90212000 1
O O12 1 0.74724600 0.06262600 0.88602700 1
O O13 1 0.68462000 0.93737400 0.61397300 1
O O14 1 0.25275400 0.93737400 0.11397300 1
O O15 1 0.31538000 0.06262600 0.38602700 1
O O16 1 0.70075200 0.39109100 0.62313100 1
O O17 1 0.30966100 0.60890900 0.87686900 1
O O18 1 0.29924800 0.60890900 0.37686900 1
O O19 1 0.69033900 0.39109100 0.12313100 1
|
# generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80138001
_cell_length_b 5.06448500
_cell_length_c 11.78840450
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.98567849
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg(CO3)2
_chemical_formula_sum 'Ba4 Mg4 C8 O24'
_cell_volume 509.88502955
_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 0.22708300 0.25000000 1.0
Ba Ba1 1 0.00000000 0.77291700 0.75000000 1.0
Ba Ba2 1 0.50000000 0.72708300 0.25000000 1.0
Ba Ba3 1 0.50000000 0.27291700 0.75000000 1.0
Mg Mg4 1 0.75000000 0.75000000 0.00000000 1.0
Mg Mg5 1 0.75000000 0.25000000 0.50000000 1.0
Mg Mg6 1 0.25000000 0.25000000 0.00000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.50000000 1.0
C C8 1 0.88545900 0.72383800 0.39169200 1.0
C C9 1 0.61454100 0.22383800 0.10830800 1.0
C C10 1 0.61454100 0.77616200 0.60830800 1.0
C C11 1 0.88545900 0.27616200 0.89169200 1.0
C C12 1 0.38545900 0.22383800 0.39169200 1.0
C C13 1 0.11454100 0.72383800 0.10830800 1.0
C C14 1 0.11454100 0.27616200 0.60830800 1.0
C C15 1 0.38545900 0.77616200 0.89169200 1.0
O O16 1 0.68166500 0.55409600 0.59788000 1.0
O O17 1 0.81833500 0.05409600 0.90212000 1.0
O O18 1 0.81833500 0.94590400 0.40212000 1.0
O O19 1 0.68166500 0.44590400 0.09788000 1.0
O O20 1 0.96868700 0.71593300 0.11397300 1.0
O O21 1 0.53131300 0.21593300 0.38602700 1.0
O O22 1 0.53131300 0.78406700 0.88602700 1.0
O O23 1 0.96868700 0.28406700 0.61397300 1.0
O O24 1 0.80445450 0.50520650 0.37686900 1.0
O O25 1 0.69554550 0.00520650 0.12313100 1.0
O O26 1 0.69554550 0.99479350 0.62313100 1.0
O O27 1 0.80445450 0.49479350 0.87686900 1.0
O O28 1 0.18166500 0.05409600 0.59788000 1.0
O O29 1 0.31833500 0.55409600 0.90212000 1.0
O O30 1 0.31833500 0.44590400 0.40212000 1.0
O O31 1 0.18166500 0.94590400 0.09788000 1.0
O O32 1 0.46868700 0.21593300 0.11397300 1.0
O O33 1 0.03131300 0.71593300 0.38602700 1.0
O O34 1 0.03131300 0.28406700 0.88602700 1.0
O O35 1 0.46868700 0.78406700 0.61397300 1.0
O O36 1 0.30445450 0.00520650 0.37686900 1.0
O O37 1 0.19554550 0.50520650 0.12313100 1.0
O O38 1 0.19554550 0.49479350 0.62313100 1.0
O O39 1 0.30445450 0.99479350 0.87686900 1.0
|
[
[
1.1500584472550002,
0,
8.841303375
],
[
3.914426552745,
0,
2.9471011250000005
],
[
-1.2661215009416427,
2.1351183400534888,
-0.5317779614741334
],
[
1.2661209990583575,
2.1351183400534888,
5.362424288525867
],
[
3.6658665784575732,
0.9782343591522666,
6.9273392466451655
],
[
1.1336238065191415,
3.292002320954711,
9.691711580406569
],
[
-1.1336245803408584,
3.292002320954711,
3.797509330406568
],
[
1.3986181915975735,
0.9782343591522666,
1.0331369966451653
],
[
2.806210561025969,
2.718731587123709,
4.063219068076528
],
[
0.27396819821074614,
1.551505092983268,
0.7674272589752063
],
[
-0.2739685629092541,
1.551505092983268,
6.6616295089752064
],
[
2.258273799905969,
2.718731587123709,
9.957421318076529
],
[
3.6258319080740575,
0.2674278423283796,
10.378238420690943
],
[
1.0935889690526572,
4.002808837778598,
6.240812406360792
],
[
-1.093589909957343,
4.002808837778598,
0.3466101563607915
],
[
1.4386530290640573,
0.2674278423283796,
4.484036170690942
],
[
2.5586105448704646,
1.6700511334597181,
6.92977313502774
],
[
0.026367935551250655,
2.6001855466472596,
9.689277692023994
],
[
-0.0263685467537494,
2.6001855466472596,
3.795075442023994
],
[
2.5058740625654643,
1.6700511334597181,
1.0355708850277396
]
] |
[
[
5.064485,
0,
3.101102672289892e-16
],
[
-2.5322430018832853,
4.2702366801069775,
-1.0635559229482667
],
[
0,
0,
11.7884045
]
] |
[
56,
56,
12,
12,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.559092
| 0
| 0.007173
| 15
| 15
|
[
"Ba",
"C",
"Mg",
"O"
] |
mp-756504
|
mp-756504
|
LiMn3CrO8
|
# generated using pymatgen
data_LiMn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90454839
_cell_length_b 5.90454839
_cell_length_c 5.90454834
_cell_angle_alpha 59.20694405
_cell_angle_beta 59.20694405
_cell_angle_gamma 59.20694950
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn3CrO8
_chemical_formula_sum 'Li1 Mn3 Cr1 O8'
_cell_volume 142.93102424
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12303400 0.12303400 0.12303400 1
Mn Mn1 1 0.99716900 0.50089800 0.50089800 1
Mn Mn2 1 0.50089800 0.99716900 0.50089800 1
Mn Mn3 1 0.50089800 0.50089800 0.99716900 1
Cr Cr4 1 0.50073500 0.50073500 0.50073500 1
O O5 1 0.73513000 0.73513000 0.73513000 1
O O6 1 0.74033000 0.74033000 0.29529700 1
O O7 1 0.29529700 0.74033000 0.74033000 1
O O8 1 0.74033000 0.29529700 0.74033000 1
O O9 1 0.70913400 0.25943000 0.25943000 1
O O10 1 0.25943000 0.70913400 0.25943000 1
O O11 1 0.25943000 0.25943000 0.70913400 1
O O12 1 0.26318500 0.26318500 0.26318500 1
|
# generated using pymatgen
data_LiMn3CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83362975
_cell_length_b 5.83362975
_cell_length_c 14.54921023
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn3CrO8
_chemical_formula_sum 'Li3 Mn9 Cr3 O24'
_cell_volume 428.79308612
_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 0.00000000 0.00000000 0.12303400 1.0
Li Li1 1 0.66666667 0.33333333 0.45636733 1.0
Li Li2 1 0.33333333 0.66666667 0.78970067 1.0
Mn Mn3 1 0.66418067 0.83209033 0.33298833 1.0
Mn Mn4 1 0.16790967 0.83209033 0.33298833 1.0
Mn Mn5 1 0.16790967 0.33581933 0.33298833 1.0
Mn Mn6 1 0.33084733 0.16542367 0.66632167 1.0
Mn Mn7 1 0.83457633 0.16542367 0.66632167 1.0
Mn Mn8 1 0.83457633 0.66915267 0.66632167 1.0
Mn Mn9 1 0.99751400 0.49875700 0.99965500 1.0
Mn Mn10 1 0.50124300 0.49875700 0.99965500 1.0
Mn Mn11 1 0.50124300 0.00248600 0.99965500 1.0
Cr Cr12 1 0.33333333 0.66666667 0.16740167 1.0
Cr Cr13 1 0.00000000 0.00000000 0.50073500 1.0
Cr Cr14 1 0.66666667 0.33333333 0.83406833 1.0
O O15 1 0.66666667 0.33333333 0.06846333 1.0
O O16 1 0.48167767 0.96335533 0.25865233 1.0
O O17 1 0.03664467 0.51832233 0.25865233 1.0
O O18 1 0.48167767 0.51832233 0.25865233 1.0
O O19 1 0.63313600 0.81656800 0.07599800 1.0
O O20 1 0.18343200 0.81656800 0.07599800 1.0
O O21 1 0.18343200 0.36686400 0.07599800 1.0
O O22 1 0.00000000 0.00000000 0.26318500 1.0
O O23 1 0.33333333 0.66666667 0.40179667 1.0
O O24 1 0.14834433 0.29668867 0.59198567 1.0
O O25 1 0.70331133 0.85165567 0.59198567 1.0
O O26 1 0.14834433 0.85165567 0.59198567 1.0
O O27 1 0.29980267 0.14990133 0.40933133 1.0
O O28 1 0.85009867 0.14990133 0.40933133 1.0
O O29 1 0.85009867 0.70019733 0.40933133 1.0
O O30 1 0.66666667 0.33333333 0.59651833 1.0
O O31 1 0.00000000 0.00000000 0.73513000 1.0
O O32 1 0.81501100 0.63002200 0.92531900 1.0
O O33 1 0.36997800 0.18498900 0.92531900 1.0
O O34 1 0.81501100 0.18498900 0.92531900 1.0
O O35 1 0.96646933 0.48323467 0.74266467 1.0
O O36 1 0.51676533 0.48323467 0.74266467 1.0
O O37 1 0.51676533 0.03353067 0.74266467 1.0
O O38 1 0.33333333 0.66666667 0.92985167 1.0
|
[
[
0.8353453894472993,
0.5871837407673668,
4.434281867501907
],
[
4.253173597181938,
4.759021275397486,
4.32321247924432
],
[
5.918025921106888,
2.3905518912080597,
4.32321247924432
],
[
3.400871587393512,
2.3905518912080597,
2.8930680563219844
],
[
3.3997648908829543,
2.389773968440817,
5.8252720290390245
],
[
4.99120126261353,
3.508431680269797,
8.928780739170938
],
[
5.026506918165054,
3.533248848304571,
5.5898108306281715
],
[
4.2622016891225085,
1.4093144748393214,
4.307323111284514
],
[
2.7692387227728887,
3.533248848304571,
4.307323111284514
],
[
2.533739997309065,
3.384364930225188,
7.349536242725027
],
[
4.0423728803071555,
1.2381380583194723,
7.349536242725027
],
[
1.7614127345637212,
1.238138058319472,
6.053587723537191
],
[
1.786907491601407,
1.2560589171599672,
2.7594658297637205
]
] |
[
[
5.072136662656846,
0,
2.881781169809107
],
[
1.7174124818666139,
4.772532314379494,
2.881781169809107
],
[
0,
0,
5.90454834
]
] |
[
3,
25,
25,
25,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.021911
| 1.1336
| 0.010674
| 160
| 160
|
[
"Cr",
"Li",
"Mn",
"O"
] |
mp-27454
|
mp-27454
|
BaLi2Si
|
# generated using pymatgen
data_BaLi2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66525100
_cell_length_b 6.37400000
_cell_length_c 6.69409700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLi2Si
_chemical_formula_sum 'Ba2 Li4 Si2'
_cell_volume 199.05774272
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90633200 0.00000000 1
Ba Ba1 1 0.50000000 0.09366800 0.50000000 1
Li Li2 1 0.00000000 0.41156300 0.79866200 1
Li Li3 1 0.50000000 0.58843700 0.70133800 1
Li Li4 1 0.50000000 0.58843700 0.29866200 1
Li Li5 1 0.00000000 0.41156300 0.20133800 1
Si Si6 1 0.50000000 0.30655200 0.00000000 1
Si Si7 1 0.00000000 0.69344800 0.50000000 1
|
# generated using pymatgen
data_BaLi2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66525100
_cell_length_b 6.37400000
_cell_length_c 6.69409700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLi2Si
_chemical_formula_sum 'Ba2 Li4 Si2'
_cell_volume 199.05774272
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.09366800 0.00000000 1.0
Ba Ba1 1 0.50000000 0.90633200 0.50000000 1.0
Li Li2 1 0.00000000 0.58843700 0.79866200 1.0
Li Li3 1 0.50000000 0.41156300 0.70133800 1.0
Li Li4 1 0.50000000 0.41156300 0.29866200 1.0
Li Li5 1 0.00000000 0.58843700 0.20133800 1.0
Si Si6 1 0.50000000 0.69344800 0.00000000 1.0
Si Si7 1 0.00000000 0.30655200 0.50000000 1.0
|
[
[
-3.537367889271478e-16,
5.776960168,
3.537367889271478e-16
],
[
2.3326255,
0.597039832,
3.3470485
],
[
-1.6063095428741754e-16,
2.623302562,
5.3463208982140005
],
[
2.3326254999999994,
3.7506974379999996,
4.694824601786
],
[
2.3326254999999994,
3.7506974379999996,
1.9992723982140004
],
[
-1.6063095428741754e-16,
2.623302562,
1.3477761017860002
],
[
2.3326255,
1.9539624479999997,
2.6247781048909103e-16
],
[
-2.706492420083951e-16,
4.420037551999999,
3.3470485000000005
]
] |
[
[
4.665251,
0,
2.856642352184494e-16
],
[
-3.9029493488826143e-16,
6.374,
3.9029493488826143e-16
],
[
0,
0,
6.694097
]
] |
[
56,
56,
3,
3,
3,
3,
14,
14
] |
[
1,
1,
1
] | -0.25746
| 0
| 0
| 59
| 59
|
[
"Ba",
"Li",
"Si"
] |
mp-1105893
|
mp-1105893
|
La3Cu3Bi4
|
# generated using pymatgen
data_La3Cu3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78591086
_cell_length_b 8.78591086
_cell_length_c 8.78591086
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cu3Bi4
_chemical_formula_sum 'La6 Cu6 Bi8'
_cell_volume 522.08172008
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.87500000 0.25000000 0.12500000 1
La La1 1 0.62500000 0.75000000 0.37500000 1
La La2 1 0.25000000 0.12500000 0.87500000 1
La La3 1 0.75000000 0.37500000 0.62500000 1
La La4 1 0.12500000 0.87500000 0.25000000 1
La La5 1 0.37500000 0.62500000 0.75000000 1
Cu Cu6 1 0.37500000 0.25000000 0.62500000 1
Cu Cu7 1 0.12500000 0.75000000 0.87500000 1
Cu Cu8 1 0.25000000 0.62500000 0.37500000 1
Cu Cu9 1 0.75000000 0.87500000 0.12500000 1
Cu Cu10 1 0.62500000 0.37500000 0.25000000 1
Cu Cu11 1 0.87500000 0.12500000 0.75000000 1
Bi Bi12 1 0.65797200 0.50000000 0.00000000 1
Bi Bi13 1 0.50000000 0.00000000 0.65797200 1
Bi Bi14 1 0.00000000 0.65797200 0.50000000 1
Bi Bi15 1 0.84202800 0.84202800 0.84202800 1
Bi Bi16 1 0.50000000 0.00000000 0.15797200 1
Bi Bi17 1 0.15797200 0.50000000 0.00000000 1
Bi Bi18 1 0.00000000 0.15797200 0.50000000 1
Bi Bi19 1 0.34202800 0.34202800 0.34202800 1
|
# generated using pymatgen
data_La3Cu3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14509600
_cell_length_b 10.14509600
_cell_length_c 10.14509600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cu3Bi4
_chemical_formula_sum 'La12 Cu12 Bi16'
_cell_volume 1044.16344039
_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 0.37500000 0.50000000 0.75000000 1.0
La La1 1 0.12500000 0.50000000 0.25000000 1.0
La La2 1 0.50000000 0.75000000 0.37500000 1.0
La La3 1 0.50000000 0.25000000 0.12500000 1.0
La La4 1 0.75000000 0.37500000 0.50000000 1.0
La La5 1 0.25000000 0.12500000 0.50000000 1.0
La La6 1 0.87500000 0.00000000 0.25000000 1.0
La La7 1 0.62500000 0.00000000 0.75000000 1.0
La La8 1 0.00000000 0.25000000 0.87500000 1.0
La La9 1 0.00000000 0.75000000 0.62500000 1.0
La La10 1 0.25000000 0.87500000 0.00000000 1.0
La La11 1 0.75000000 0.62500000 0.00000000 1.0
Cu Cu12 1 0.37500000 0.00000000 0.25000000 1.0
Cu Cu13 1 0.12500000 0.00000000 0.75000000 1.0
Cu Cu14 1 0.00000000 0.25000000 0.37500000 1.0
Cu Cu15 1 0.00000000 0.75000000 0.12500000 1.0
Cu Cu16 1 0.25000000 0.37500000 0.00000000 1.0
Cu Cu17 1 0.75000000 0.12500000 0.00000000 1.0
Cu Cu18 1 0.87500000 0.50000000 0.75000000 1.0
Cu Cu19 1 0.62500000 0.50000000 0.25000000 1.0
Cu Cu20 1 0.50000000 0.75000000 0.87500000 1.0
Cu Cu21 1 0.50000000 0.25000000 0.62500000 1.0
Cu Cu22 1 0.75000000 0.87500000 0.50000000 1.0
Cu Cu23 1 0.25000000 0.62500000 0.50000000 1.0
Bi Bi24 1 0.07898600 0.57898600 0.92101400 1.0
Bi Bi25 1 0.57898600 0.92101400 0.07898600 1.0
Bi Bi26 1 0.92101400 0.07898600 0.57898600 1.0
Bi Bi27 1 0.42101400 0.42101400 0.42101400 1.0
Bi Bi28 1 0.32898600 0.17101400 0.82898600 1.0
Bi Bi29 1 0.82898600 0.32898600 0.17101400 1.0
Bi Bi30 1 0.17101400 0.82898600 0.32898600 1.0
Bi Bi31 1 0.17101400 0.17101400 0.17101400 1.0
Bi Bi32 1 0.57898600 0.07898600 0.42101400 1.0
Bi Bi33 1 0.07898600 0.42101400 0.57898600 1.0
Bi Bi34 1 0.42101400 0.57898600 0.07898600 1.0
Bi Bi35 1 0.92101400 0.92101400 0.92101400 1.0
Bi Bi36 1 0.82898600 0.67101400 0.32898600 1.0
Bi Bi37 1 0.32898600 0.82898600 0.67101400 1.0
Bi Bi38 1 0.67101400 0.32898600 0.82898600 1.0
Bi Bi39 1 0.67101400 0.67101400 0.67101400 1.0
|
[
[
6.730291911645911,
0.8967082721658733,
3.660796190611661
],
[
3.6240033370401066,
2.69012481649762,
-0.7321592389014127
],
[
-1.3165337598459274e-15,
1.7934165443317467,
2.196477714999999
],
[
0,
5.380249632995243,
-2.1964777150000017
],
[
3.624003337040106,
4.483541360829368,
3.660796191098587
],
[
-1.5531442873029029,
6.276957905161115,
2.1964777152434607
],
[
0.5177147624343004,
4.483541360829368,
3.660796191585511
],
[
-2.588573812171505,
6.276957905161115,
-0.7321592379275634
],
[
4.1417180994744065,
1.7934165443317467,
5.125114667684099
],
[
4.141718099474407,
5.380249632995242,
0.7321592376840991
],
[
5.694862386777309,
0.8967082721658733,
0.7321592374406364
],
[
0.5177147624342995,
2.6901248164976206,
-0.7321592384144878
],
[
6.21257714921161,
3.5868330886634947,
1.3879279094020687
],
[
1.4165835581270314,
2.4535946952987957,
5.394631269652636
],
[
3.487442607864236,
1.1332383933646983,
2.465994315994686
],
[
-2.833167116254066,
7.173666177326989,
5.394631270318804
],
[
3.4874426078642355,
6.040427783962291,
-1.9269611140053131
],
[
-2.070859049737203,
3.5868330886634947,
-0.07639056596612963
],
[
1.4165835581270314,
4.720071482028194,
1.0016758396526364
],
[
1.3085509832203415,
7.173666177326989,
3.930312793002904
]
] |
[
[
8.283436198948813,
0,
-2.9286369546318003
],
[
-4.1417180994744065,
7.17366617732699,
-2.9286369526841
],
[
0,
0,
8.78591086
]
] |
[
57,
57,
57,
57,
57,
57,
29,
29,
29,
29,
29,
29,
83,
83,
83,
83,
83,
83,
83,
83
] |
[
1,
1,
1
] | -0.653928
| 0.3808
| 0
| 220
| 220
|
[
"Bi",
"Cu",
"La"
] |
mp-555439
|
mp-555439
|
CsLi3F4
|
# generated using pymatgen
data_CsLi3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89636671
_cell_length_b 5.89636671
_cell_length_c 7.98233879
_cell_angle_alpha 70.89824913
_cell_angle_beta 70.89824913
_cell_angle_gamma 57.28380402
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLi3F4
_chemical_formula_sum 'Cs2 Li6 F8'
_cell_volume 216.65695660
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33245400 0.33245400 0.26756200 1
Cs Cs1 1 0.66754600 0.66754600 0.73243800 1
Li Li2 1 0.00067300 0.00067300 0.69021500 1
Li Li3 1 0.60805100 0.60805100 0.32829800 1
Li Li4 1 0.99932700 0.99932700 0.30978500 1
Li Li5 1 0.39194900 0.39194900 0.67170200 1
Li Li6 1 0.79470100 0.79470100 0.03674200 1
Li Li7 1 0.20529900 0.20529900 0.96325800 1
F F8 1 0.74964300 0.25035700 0.50000000 1
F F9 1 0.12984800 0.62933900 0.86490900 1
F F10 1 0.25035700 0.74964300 0.50000000 1
F F11 1 0.81087500 0.81087500 0.27768000 1
F F12 1 0.37066100 0.87015200 0.13509100 1
F F13 1 0.18912500 0.18912500 0.72232000 1
F F14 1 0.62933900 0.12984800 0.86490900 1
F F15 1 0.87015200 0.37066100 0.13509100 1
|
# generated using pymatgen
data_CsLi3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34968800
_cell_length_b 5.65265600
_cell_length_c 7.98233879
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.89300022
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLi3F4
_chemical_formula_sum 'Cs4 Li12 F16'
_cell_volume 433.31391313
_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 0.83245400 0.50000000 0.73243800 1.0
Cs Cs1 1 0.66754600 0.00000000 0.26756200 1.0
Cs Cs2 1 0.33245400 0.00000000 0.73243800 1.0
Cs Cs3 1 0.16754600 0.50000000 0.26756200 1.0
Li Li4 1 0.50067300 0.50000000 0.30978500 1.0
Li Li5 1 0.60805100 0.00000000 0.67170200 1.0
Li Li6 1 0.99932700 0.00000000 0.69021500 1.0
Li Li7 1 0.89194900 0.50000000 0.32829800 1.0
Li Li8 1 0.79470100 0.00000000 0.96325800 1.0
Li Li9 1 0.70529900 0.50000000 0.03674200 1.0
Li Li10 1 0.00067300 0.00000000 0.30978500 1.0
Li Li11 1 0.10805100 0.50000000 0.67170200 1.0
Li Li12 1 0.49932700 0.50000000 0.69021500 1.0
Li Li13 1 0.39194900 0.00000000 0.32829800 1.0
Li Li14 1 0.29470100 0.50000000 0.96325800 1.0
Li Li15 1 0.20529900 0.00000000 0.03674200 1.0
F F16 1 0.00000000 0.25035700 0.50000000 1.0
F F17 1 0.87959350 0.74974550 0.13509100 1.0
F F18 1 0.00000000 0.74964300 0.50000000 1.0
F F19 1 0.81087500 0.00000000 0.72232000 1.0
F F20 1 0.62040650 0.24974550 0.86490900 1.0
F F21 1 0.68912500 0.50000000 0.27768000 1.0
F F22 1 0.87959350 0.25025450 0.13509100 1.0
F F23 1 0.62040650 0.75025450 0.86490900 1.0
F F24 1 0.50000000 0.75035700 0.50000000 1.0
F F25 1 0.37959350 0.24974550 0.13509100 1.0
F F26 1 0.50000000 0.24964300 0.50000000 1.0
F F27 1 0.31087500 0.50000000 0.72232000 1.0
F F28 1 0.12040650 0.74974550 0.86490900 1.0
F F29 1 0.18912500 0.00000000 0.27768000 1.0
F F30 1 0.37959350 0.75025450 0.13509100 1.0
F F31 1 0.12040650 0.25025450 0.86490900 1.0
|
[
[
2.8263279994967774,
1.6089923707344698,
1.4891880695013255
],
[
2.496517218133109e-16,
3.1926512696224183,
4.563583730452195
],
[
2.8263279994967765,
4.795180628016967,
3.5825601750619733
],
[
-3.5854628470953565e-16,
3.763998846388483,
1.1080021557159645
],
[
1.2545733851140152e-15,
0.006463012339921769,
2.4702116248915473
],
[
2.8263279994967774,
1.0376447939684046,
4.944769644237557
],
[
5.0762835179112e-16,
1.9715452754432583,
-0.4989892551569247
],
[
2.8263279994967774,
2.83009836491363,
6.551761055110443
],
[
1.4151819979400295,
5.33089532556917e-16,
3.991169395
],
[
4.238053398293422,
1.1562982099652632,
6.4393318449460475
],
[
4.237474001053526,
5.33089532556917e-16,
3.991169395
],
[
-5.983019947394494e-17,
1.8162217069649924,
1.4866771212221195
],
[
1.4117253987966447,
3.6453454303916244,
-0.386560044992527
],
[
2.826327999496777,
2.9854219333918945,
4.566094678731401
],
[
1.4146026007001322,
1.1562982099652632,
6.4393318449460475
],
[
-1.411725398796645,
3.645345430391623,
-0.38656004499252633
]
] |
[
[
5.652655998993555,
0,
3.4612535379242707e-16
],
[
-2.826327999496778,
4.801643640356887,
-1.9295669900464798
],
[
0,
0,
7.98233879
]
] |
[
55,
55,
3,
3,
3,
3,
3,
3,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.021359
| 6.7392
| 0.066277
| 12
| 12
|
[
"Cs",
"F",
"Li"
] |
mp-2049
|
mp-2049
|
ZrMo2
|
# generated using pymatgen
data_ZrMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39450349
_cell_length_b 5.39450349
_cell_length_c 5.39450349
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMo2
_chemical_formula_sum 'Zr2 Mo4'
_cell_volume 111.00420677
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.75000000 0.75000000 0.75000000 1
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1
Mo Mo2 1 0.12500000 0.62500000 0.12500000 1
Mo Mo3 1 0.12500000 0.12500000 0.62500000 1
Mo Mo4 1 0.62500000 0.12500000 0.12500000 1
Mo Mo5 1 0.12500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_ZrMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62898000
_cell_length_b 7.62898000
_cell_length_c 7.62898000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMo2
_chemical_formula_sum 'Zr8 Mo16'
_cell_volume 444.01682672
_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 0.25000000 0.25000000 0.25000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr3 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr4 1 0.75000000 0.25000000 0.75000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.75000000 0.75000000 0.25000000 1.0
Zr Zr7 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo8 1 0.37500000 0.37500000 0.62500000 1.0
Mo Mo9 1 0.12500000 0.37500000 0.87500000 1.0
Mo Mo10 1 0.37500000 0.12500000 0.87500000 1.0
Mo Mo11 1 0.12500000 0.12500000 0.62500000 1.0
Mo Mo12 1 0.37500000 0.87500000 0.12500000 1.0
Mo Mo13 1 0.12500000 0.87500000 0.37500000 1.0
Mo Mo14 1 0.37500000 0.62500000 0.37500000 1.0
Mo Mo15 1 0.12500000 0.62500000 0.12500000 1.0
Mo Mo16 1 0.87500000 0.37500000 0.12500000 1.0
Mo Mo17 1 0.62500000 0.37500000 0.37500000 1.0
Mo Mo18 1 0.87500000 0.12500000 0.37500000 1.0
Mo Mo19 1 0.62500000 0.12500000 0.12500000 1.0
Mo Mo20 1 0.87500000 0.87500000 0.62500000 1.0
Mo Mo21 1 0.62500000 0.87500000 0.87500000 1.0
Mo Mo22 1 0.87500000 0.62500000 0.87500000 1.0
Mo Mo23 1 0.62500000 0.62500000 0.62500000 1.0
|
[
[
1.5572590210479373,
1.1011484138469199,
2.6972517449999995
],
[
3.1145180420958756,
2.2022968276938424,
5.394503490000001
],
[
5.450406573667783,
3.854019448464225,
9.4403811075
],
[
4.671777063143814,
1.6517226207703817,
8.091755234999999
],
[
5.450406573667782,
3.8540194484642245,
6.7431293625
],
[
3.114518042095875,
3.854019448464225,
8.091755235
]
] |
[
[
4.671777063143814,
0,
2.697251745
],
[
1.557259021047937,
4.404593655387686,
2.6972517450000004
],
[
0,
0,
5.39450349
]
] |
[
40,
40,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.138583
| 0
| 0
| 227
| 227
|
[
"Zr",
"Mo"
] |
mp-1220757
|
mp-1220757
|
NaLa(MoO4)2
|
# generated using pymatgen
data_NaLa(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09791537
_cell_length_b 7.09791537
_cell_length_c 7.09791537
_cell_angle_alpha 135.39041496
_cell_angle_beta 135.39041496
_cell_angle_gamma 64.92418450
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLa(MoO4)2
_chemical_formula_sum 'Na1 La1 Mo2 O8'
_cell_volume 173.84607611
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.75000000 0.25000000 0.50000000 1
La La1 1 0.50000000 0.50000000 0.00000000 1
Mo Mo2 1 0.25000000 0.75000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.19666700 0.59304500 0.12156000 1
O O5 1 0.47148500 0.07510700 0.87844000 1
O O6 1 0.77256400 0.67828200 0.60720300 1
O O7 1 0.07107800 0.16536100 0.39279700 1
O O8 1 0.40695500 0.52851500 0.60362200 1
O O9 1 0.92489300 0.80333300 0.39637800 1
O O10 1 0.32171800 0.92892200 0.09428300 1
O O11 1 0.83463900 0.22743600 0.90571700 1
|
# generated using pymatgen
data_NaLa(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38779400
_cell_length_b 5.38779400
_cell_length_c 11.97768600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLa(MoO4)2
_chemical_formula_sum 'Na2 La2 Mo4 O16'
_cell_volume 347.69215256
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 1.0
Na Na1 1 0.50000000 0.00000000 0.75000000 1.0
La La2 1 0.50000000 0.50000000 0.00000000 1.0
La La3 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo4 1 0.50000000 0.00000000 0.25000000 1.0
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.50000000 0.75000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.74103100 0.13740900 0.33407600 1.0
O O9 1 0.25896900 0.86259100 0.33407600 1.0
O O10 1 0.74353950 0.64925750 0.42182150 1.0
O O11 1 0.25646050 0.35074250 0.42182150 1.0
O O12 1 0.63740900 0.75896900 0.16592400 1.0
O O13 1 0.36259100 0.24103100 0.16592400 1.0
O O14 1 0.14925750 0.75646050 0.07817850 1.0
O O15 1 0.85074250 0.24353950 0.07817850 1.0
O O16 1 0.24103100 0.63740900 0.83407600 1.0
O O17 1 0.75896900 0.36259100 0.83407600 1.0
O O18 1 0.24353950 0.14925750 0.92182150 1.0
O O19 1 0.75646050 0.85074250 0.92182150 1.0
O O20 1 0.13740900 0.25896900 0.66592400 1.0
O O21 1 0.86259100 0.74103100 0.66592400 1.0
O O22 1 0.64925750 0.25646050 0.57817850 1.0
O O23 1 0.35074250 0.74353950 0.57817850 1.0
|
[
[
3.5287879257845725,
1.228394368771801,
1.5041091145941428
],
[
2.072907504278464,
2.4567887375436026,
-2.0448485707049313
],
[
0.6170270827723554,
3.685183106315404,
1.5041091139959928
],
[
0,
0,
0
],
[
0.9173160121443406,
0.3690440634213747,
4.186749674914188
],
[
1.8527185774529884,
2.913972553713092,
2.565683701251007
],
[
3.712261690109926,
0.8125140848578951,
4.070192021177685
],
[
-0.21467802466094169,
3.332786243379625,
4.455773838119464
],
[
1.3546571381066772,
3.9472389337942295,
-0.11942666747466463
],
[
4.16693828940985,
2.596899399245715,
-0.6165702515102588
],
[
1.4128729222587526,
1.1175194930464585,
-0.013125973584839459
],
[
3.3811692835911122,
4.564330215312957,
-2.496399338834896
]
] |
[
[
4.984668347290682,
0,
-2.0448485701067813
],
[
-0.838853338733753,
4.913577475087205,
-2.0448485713030817
],
[
0,
0,
7.097915369999999
]
] |
[
11,
57,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.535839
| 3.5671
| 0
| 82
| 82
|
[
"La",
"Mo",
"Na",
"O"
] |
mp-1227245
|
mp-1227245
|
CaCuGe
|
# generated using pymatgen
data_CaCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25306534
_cell_length_b 4.26160670
_cell_length_c 3.84048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.06255069
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuGe
_chemical_formula_sum 'Ca1 Cu1 Ge1'
_cell_volume 60.32050275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00019400 0.99964500 0.00000000 1
Cu Cu1 1 0.66604600 0.66756700 0.50000000 1
Ge Ge2 1 0.33365900 0.33278800 0.50000000 1
|
# generated using pymatgen
data_CaCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25721613
_cell_length_b 4.25721613
_cell_length_c 3.84048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCuGe
_chemical_formula_sum 'Ca1 Cu1 Ge1'
_cell_volume 60.27920790
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
3.8404799999999994,
3.6851959762008497,
2.1380456185725887
],
[
1.92024,
1.2296272551963812,
2.13677103993235
],
[
1.9202399999999997,
2.4563832804592813,
0.0038311539602593793
]
] |
[
[
3.84048,
0,
2.3516157695947135e-16
],
[
-2.2568950883517624e-16,
3.6857893882923642,
-2.1221501764627115
],
[
0,
0,
4.261366914111399
]
] |
[
20,
29,
32
] |
[
1,
1,
1
] | -0.447707
| 0
| 0.022326
| 187
| 187
|
[
"Ca",
"Cu",
"Ge"
] |
mp-559270
|
mp-559270
|
RbBa4Sb3O
|
# generated using pymatgen
data_RbBa4Sb3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55673321
_cell_length_b 10.55673321
_cell_length_c 10.55673321
_cell_angle_alpha 129.12287568
_cell_angle_beta 129.12287568
_cell_angle_gamma 74.81294182
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBa4Sb3O
_chemical_formula_sum 'Rb2 Ba8 Sb6 O2'
_cell_volume 689.71817981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1
Ba Ba2 1 0.18876300 0.00246900 0.50000000 1
Ba Ba3 1 0.50246900 0.68876300 0.50000000 1
Ba Ba4 1 0.49753100 0.31123700 0.50000000 1
Ba Ba5 1 0.00246900 0.50246900 0.81370700 1
Ba Ba6 1 0.81123700 0.99753100 0.50000000 1
Ba Ba7 1 0.68876300 0.18876300 0.18629300 1
Ba Ba8 1 0.99753100 0.49753100 0.18629300 1
Ba Ba9 1 0.31123700 0.81123700 0.81370700 1
Sb Sb10 1 0.11361400 0.38638600 0.50000000 1
Sb Sb11 1 0.61361400 0.11361400 0.72722800 1
Sb Sb12 1 0.88638600 0.61361400 0.50000000 1
Sb Sb13 1 0.38638600 0.88638600 0.27277200 1
Sb Sb14 1 0.75000000 0.75000000 0.00000000 1
Sb Sb15 1 0.25000000 0.25000000 0.00000000 1
O O16 1 0.75000000 0.25000000 0.50000000 1
O O17 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_RbBa4Sb3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06914200
_cell_length_b 9.06914200
_cell_length_c 16.77139800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbBa4Sb3O
_chemical_formula_sum 'Rb4 Ba16 Sb12 O4'
_cell_volume 1379.43636034
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba4 1 0.84314700 0.65685300 0.15438400 1.0
Ba Ba5 1 0.15685300 0.34314700 0.15438400 1.0
Ba Ba6 1 0.34314700 0.15685300 0.34561600 1.0
Ba Ba7 1 0.65685300 0.15685300 0.15438400 1.0
Ba Ba8 1 0.65685300 0.84314700 0.34561600 1.0
Ba Ba9 1 0.34314700 0.84314700 0.15438400 1.0
Ba Ba10 1 0.84314700 0.34314700 0.34561600 1.0
Ba Ba11 1 0.15685300 0.65685300 0.34561600 1.0
Ba Ba12 1 0.34314700 0.15685300 0.65438400 1.0
Ba Ba13 1 0.65685300 0.84314700 0.65438400 1.0
Ba Ba14 1 0.84314700 0.65685300 0.84561600 1.0
Ba Ba15 1 0.15685300 0.65685300 0.65438400 1.0
Ba Ba16 1 0.15685300 0.34314700 0.84561600 1.0
Ba Ba17 1 0.84314700 0.34314700 0.65438400 1.0
Ba Ba18 1 0.34314700 0.84314700 0.84561600 1.0
Ba Ba19 1 0.65685300 0.15685300 0.84561600 1.0
Sb Sb20 1 0.11361400 0.38638600 0.50000000 1.0
Sb Sb21 1 0.61361400 0.11361400 0.50000000 1.0
Sb Sb22 1 0.88638600 0.61361400 0.50000000 1.0
Sb Sb23 1 0.38638600 0.88638600 0.50000000 1.0
Sb Sb24 1 0.50000000 0.50000000 0.25000000 1.0
Sb Sb25 1 0.00000000 0.00000000 0.25000000 1.0
Sb Sb26 1 0.61361400 0.88638600 0.00000000 1.0
Sb Sb27 1 0.11361400 0.61361400 0.00000000 1.0
Sb Sb28 1 0.38638600 0.11361400 0.00000000 1.0
Sb Sb29 1 0.88638600 0.38638600 0.00000000 1.0
Sb Sb30 1 0.00000000 0.00000000 0.75000000 1.0
Sb Sb31 1 0.50000000 0.50000000 0.75000000 1.0
O O32 1 0.50000000 0.00000000 0.25000000 1.0
O O33 1 0.00000000 0.50000000 0.25000000 1.0
O O34 1 0.00000000 0.50000000 0.75000000 1.0
O O35 1 0.50000000 0.00000000 0.75000000 1.0
|
[
[
3.1684407339271323,
3.988741250232471,
-3.895586589572952
],
[
0,
0,
0
],
[
0.2696814762363747,
5.494594779467735,
3.8786732926499754
],
[
4.110573774551464,
0.0196964042936483,
5.330122108812084
],
[
2.2263076933028008,
7.957786096171295,
-2.5645620779579876
],
[
-0.3295504294663461,
1.5058455517527634,
6.5521843343846164
],
[
6.06719999161789,
2.4828877209972062,
-1.1131132617958792
],
[
4.709805680254184,
4.00844563200862,
2.6566110670774443
],
[
6.66643189732061,
6.471636948712179,
-3.7866243035305183
],
[
1.6270757876000792,
3.9690368684563224,
0.10894896377665249
],
[
-0.20652882919140514,
4.895094947040295,
-2.832979644325109
],
[
3.3829596081827455,
7.0711288036571185,
-5.843379884339325
],
[
6.54341029704567,
3.0823875534246463,
-4.958193534820794
],
[
2.9539218596715187,
0.9063536968078242,
-1.9477932948065768
],
[
4.752661100890697,
5.9831118753487065,
-0.5650132793594276
],
[
1.5842203669635662,
1.9943706251162354,
3.3305733102135244
],
[
5.679148381170897,
1.9943706251162354,
1.3827800153901986
],
[
0.6577330866833667,
5.9831118753487065,
1.382780015463898
]
] |
[
[
8.189856028414663,
0,
-3.8955865896466513
],
[
-1.852974560560399,
7.977482500464943,
-3.895586589499253
],
[
0,
0,
10.55673321
]
] |
[
37,
37,
56,
56,
56,
56,
56,
56,
56,
56,
51,
51,
51,
51,
51,
51,
8,
8
] |
[
1,
1,
1
] | -1.436436
| 1.0407
| 0
| 140
| 140
|
[
"Ba",
"O",
"Rb",
"Sb"
] |
mp-1104675
|
mp-1104675
|
Tm3Pd4
|
# generated using pymatgen
data_Tm3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78928952
_cell_length_b 7.78928952
_cell_length_c 7.78928943
_cell_angle_alpha 114.28240451
_cell_angle_beta 114.28240451
_cell_angle_gamma 114.28240301
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Pd4
_chemical_formula_sum 'Tm6 Pd8'
_cell_volume 281.01528800
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.40358600 0.02520900 0.27890100 1
Tm Tm1 1 0.02520900 0.27890100 0.40358600 1
Tm Tm2 1 0.27890100 0.40358600 0.02520900 1
Tm Tm3 1 0.59641400 0.97479100 0.72109900 1
Tm Tm4 1 0.97479100 0.72109900 0.59641400 1
Tm Tm5 1 0.72109900 0.59641400 0.97479100 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1
Pd Pd8 1 0.22656400 0.06241300 0.55136200 1
Pd Pd9 1 0.06241300 0.55136200 0.22656400 1
Pd Pd10 1 0.55136200 0.22656400 0.06241300 1
Pd Pd11 1 0.77343600 0.93758700 0.44863800 1
Pd Pd12 1 0.93758700 0.44863800 0.77343600 1
Pd Pd13 1 0.44863800 0.77343600 0.93758700 1
|
# generated using pymatgen
data_Tm3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.08616602
_cell_length_b 13.08616602
_cell_length_c 5.68454513
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Pd4
_chemical_formula_sum 'Tm18 Pd24'
_cell_volume 843.04586302
_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
Tm Tm0 1 0.83435400 0.29033100 0.56923200 1.0
Tm Tm1 1 0.12264367 0.49897933 0.90256533 1.0
Tm Tm2 1 0.04300233 0.21068967 0.23589867 1.0
Tm Tm3 1 0.83231267 0.04300233 0.76410133 1.0
Tm Tm4 1 0.54402300 0.83435400 0.43076800 1.0
Tm Tm5 1 0.62366433 0.12264367 0.09743467 1.0
Tm Tm6 1 0.50102067 0.62366433 0.90256533 1.0
Tm Tm7 1 0.78931033 0.83231267 0.23589867 1.0
Tm Tm8 1 0.70966900 0.54402300 0.56923200 1.0
Tm Tm9 1 0.49897933 0.37633567 0.09743467 1.0
Tm Tm10 1 0.21068967 0.16768733 0.76410133 1.0
Tm Tm11 1 0.29033100 0.45597700 0.43076800 1.0
Tm Tm12 1 0.16768733 0.95699767 0.23589867 1.0
Tm Tm13 1 0.45597700 0.16564600 0.56923200 1.0
Tm Tm14 1 0.37633567 0.87735633 0.90256533 1.0
Tm Tm15 1 0.16564600 0.70966900 0.43076800 1.0
Tm Tm16 1 0.87735633 0.50102067 0.09743467 1.0
Tm Tm17 1 0.95699767 0.78931033 0.76410133 1.0
Pd Pd18 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd19 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd20 1 0.61311767 0.06208433 0.61344633 1.0
Pd Pd21 1 0.78230000 0.05354900 0.28011300 1.0
Pd Pd22 1 0.60458233 0.88436667 0.94677967 1.0
Pd Pd23 1 0.05354900 0.27124900 0.71988700 1.0
Pd Pd24 1 0.88436667 0.27978433 0.05322033 1.0
Pd Pd25 1 0.06208433 0.44896667 0.38655367 1.0
Pd Pd26 1 0.66666667 0.33333333 0.33333333 1.0
Pd Pd27 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd28 1 0.27978433 0.39541767 0.94677967 1.0
Pd Pd29 1 0.44896667 0.38688233 0.61344633 1.0
Pd Pd30 1 0.27124900 0.21770000 0.28011300 1.0
Pd Pd31 1 0.72021567 0.60458233 0.05322033 1.0
Pd Pd32 1 0.55103333 0.61311767 0.38655367 1.0
Pd Pd33 1 0.72875100 0.78230000 0.71988700 1.0
Pd Pd34 1 0.33333333 0.66666667 0.66666667 1.0
Pd Pd35 1 0.33333333 0.66666667 0.16666667 1.0
Pd Pd36 1 0.94645100 0.72875100 0.28011300 1.0
Pd Pd37 1 0.11563333 0.72021567 0.94677967 1.0
Pd Pd38 1 0.93791567 0.55103333 0.61344633 1.0
Pd Pd39 1 0.38688233 0.93791567 0.38655367 1.0
Pd Pd40 1 0.21770000 0.94645100 0.71988700 1.0
Pd Pd41 1 0.39541767 0.11563333 0.05322033 1.0
|
[
[
1.9184930673765028,
4.883155200381631,
-2.416549670135241
],
[
0.8753487042459663,
5.72725871117829,
1.2134255469869946
],
[
4.331641630399483,
2.475752122789519,
-0.5839271894951895
],
[
0.8383982202511947,
1.6599278167930884,
5.619773808854225
],
[
1.8815425833817325,
0.8158243059964299,
1.9897985917319885
],
[
-1.574750342771785,
4.067330894385201,
3.7871513282141733
],
[
0,
0,
0
],
[
-2.1362879198960627e-7,
6.54308301717472,
3.894644834435434
],
[
1.0647803108975804,
3.343849119010157,
3.001937843077497
],
[
3.36912535512032,
2.1251802778123148,
4.4007297961234935
],
[
4.717104732087004,
1.0740536203522473,
1.9862187886875227
],
[
1.6921109767301181,
3.199233898164561,
0.20128629564148653
],
[
-0.6122340674926222,
4.417902739362404,
-1.1975056574045109
],
[
-1.960213444459306,
5.469029396822473,
1.21700535003146
]
] |
[
[
5.513783002512981,
0,
-1.382841391432901
],
[
-2.756891714885282,
6.54308301717472,
-3.2032239898481154
],
[
0,
0,
7.78928952
]
] |
[
69,
69,
69,
69,
69,
69,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.981441
| 0
| 0
| 148
| 148
|
[
"Pd",
"Tm"
] |
mp-1345
|
mp-1345
|
CaP
|
# generated using pymatgen
data_CaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66208230
_cell_length_b 7.66208230
_cell_length_c 5.72137300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaP
_chemical_formula_sum 'Ca6 P6'
_cell_volume 290.88713033
_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
Ca Ca0 1 0.00000000 0.64326600 0.50000000 1
Ca Ca1 1 0.35673400 0.35673400 0.50000000 1
Ca Ca2 1 0.64326600 0.00000000 0.50000000 1
Ca Ca3 1 0.00000000 0.30878600 0.00000000 1
Ca Ca4 1 0.69121400 0.69121400 0.00000000 1
Ca Ca5 1 0.30878600 0.00000000 0.00000000 1
P P6 1 0.66666700 0.33333300 0.20166700 1
P P7 1 0.66666700 0.33333300 0.79833300 1
P P8 1 0.33333300 0.66666700 0.79833300 1
P P9 1 0.33333300 0.66666700 0.20166700 1
P P10 1 0.00000000 0.00000000 0.69673500 1
P P11 1 0.00000000 0.00000000 0.30326500 1
|
# generated using pymatgen
data_CaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66208230
_cell_length_b 7.66208230
_cell_length_c 5.72137300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaP
_chemical_formula_sum 'Ca6 P6'
_cell_volume 290.88713811
_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
Ca Ca0 1 0.00000000 0.64326600 0.50000000 1.0
Ca Ca1 1 0.35673400 0.35673400 0.50000000 1.0
Ca Ca2 1 0.64326600 0.00000000 0.50000000 1.0
Ca Ca3 1 0.00000000 0.30878600 0.00000000 1.0
Ca Ca4 1 0.69121400 0.69121400 0.00000000 1.0
Ca Ca5 1 0.30878600 0.00000000 0.00000000 1.0
P P6 1 0.66666667 0.33333333 0.20166700 1.0
P P7 1 0.66666667 0.33333333 0.79833300 1.0
P P8 1 0.33333333 0.66666667 0.79833300 1.0
P P9 1 0.33333333 0.66666667 0.20166700 1.0
P P10 1 0.00000000 0.00000000 0.69673500 1.0
P P11 1 0.00000000 0.00000000 0.30326500 1.0
|
[
[
2.8606865,
4.814416934407184e-16,
4.9287570327918
],
[
2.8606865000000017,
4.268428689369416,
5.197703974319326
],
[
2.860686500000001,
2.3671290571451147,
1.3666627393684414
],
[
5.192258542419025e-32,
1.3155294054420861e-16,
2.3659437450878005
],
[
7.844612201283103e-16,
2.0489673343152357,
6.479110519004839
],
[
1.7560076486944675e-15,
4.586590412199294,
2.648069482386928
],
[
4.567560871209,
2.2118525821715096,
3.8310412488265224
],
[
1.153812128791001,
2.2118525821715096,
3.8310412488265224
],
[
1.153812128791002,
4.423705164343021,
1.9765304580720512e-7
],
[
4.567560871209001,
4.423705164343021,
1.9765304580720512e-7
],
[
1.7350921828449999,
0,
1.0624375439733617e-16
],
[
3.9862808171550004,
0,
2.4408930216156833e-16
]
] |
[
[
5.721373,
0,
3.503330565589045e-16
],
[
2.5404688688227776e-15,
6.635557746514531,
-3.83104085352043
],
[
0,
0,
7.6620823
]
] |
[
20,
20,
20,
20,
20,
20,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -1.090478
| 0.6971
| 0
| 189
| 189
|
[
"Ca",
"P"
] |
mp-11713
|
mp-11713
|
SiC
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.78008947
_cell_length_b 12.78008947
_cell_length_c 12.78008945
_cell_angle_alpha 13.90859424
_cell_angle_beta 13.90859424
_cell_angle_gamma 13.90859094
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si5 C5'
_cell_volume 104.96228182
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.91665800 0.91665800 0.91665800 1
Si Si1 1 0.65000900 0.65000900 0.65000900 1
Si Si2 1 0.45004500 0.45004500 0.45004500 1
Si Si3 1 0.18340500 0.18340500 0.18340500 1
Si Si4 1 0.05004200 0.05004200 0.05004200 1
C C5 1 0.86664500 0.86664500 0.86664500 1
C C6 1 0.59985200 0.59985200 0.59985200 1
C C7 1 0.39989600 0.39989600 0.39989600 1
C C8 1 0.13340100 0.13340100 0.13340100 1
C C9 1 0.00004800 0.00004800 0.00004800 1
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09476436
_cell_length_b 3.09476436
_cell_length_c 37.96371266
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si15 C15'
_cell_volume 314.88682048
_cell_formula_units_Z 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.00000000 0.08334200 1.0
Si Si1 1 0.33333333 0.66666667 0.01665767 1.0
Si Si2 1 0.33333333 0.66666667 0.21662167 1.0
Si Si3 1 0.66666667 0.33333333 0.14992833 1.0
Si Si4 1 0.66666667 0.33333333 0.28329133 1.0
Si Si5 1 0.66666667 0.33333333 0.41667533 1.0
Si Si6 1 0.00000000 0.00000000 0.34999100 1.0
Si Si7 1 0.00000000 0.00000000 0.54995500 1.0
Si Si8 1 0.33333333 0.66666667 0.48326167 1.0
Si Si9 1 0.33333333 0.66666667 0.61662467 1.0
Si Si10 1 0.33333333 0.66666667 0.75000867 1.0
Si Si11 1 0.66666667 0.33333333 0.68332433 1.0
Si Si12 1 0.66666667 0.33333333 0.88328833 1.0
Si Si13 1 0.00000000 0.00000000 0.81659500 1.0
Si Si14 1 0.00000000 0.00000000 0.94995800 1.0
C C15 1 0.00000000 0.00000000 0.13335500 1.0
C C16 1 0.33333333 0.66666667 0.06681467 1.0
C C17 1 0.33333333 0.66666667 0.26677067 1.0
C C18 1 0.66666667 0.33333333 0.19993233 1.0
C C19 1 0.66666667 0.33333333 0.33328533 1.0
C C20 1 0.66666667 0.33333333 0.46668833 1.0
C C21 1 0.00000000 0.00000000 0.40014800 1.0
C C22 1 0.00000000 0.00000000 0.60010400 1.0
C C23 1 0.33333333 0.66666667 0.53326567 1.0
C C24 1 0.33333333 0.66666667 0.66661867 1.0
C C25 1 0.33333333 0.66666667 0.80002167 1.0
C C26 1 0.66666667 0.33333333 0.73348133 1.0
C C27 1 0.66666667 0.33333333 0.93343733 1.0
C C28 1 0.00000000 0.00000000 0.86659900 1.0
C C29 1 0.00000000 0.00000000 0.99995200 1.0
|
[
[
4.20300834247448,
2.4506763465213703,
3.8823102839507793
],
[
2.9803844505622537,
1.7377928096694832,
1.1257847589413004
],
[
2.0635208436395334,
1.2031909789367572,
8.64260251073037
],
[
0.8409382180175509,
0.4903315034983079,
5.885738668024871
],
[
0.22944974404206145,
0.13378680569266008,
10.898967878441976
],
[
3.9736915675898716,
2.316967072049786,
5.7623417207105305
],
[
2.7504074150337448,
1.603698552582901,
3.0112292788372987
],
[
1.8335804892579073,
1.0691181097732303,
10.52774630378547
],
[
0.6116627094231852,
0.35664629044016116,
7.765431787088608
],
[
0.0002200868813000869,
0.00012832753833275415,
12.778285088954583
]
] |
[
[
3.071996690557507,
0,
0.37470661856716364
],
[
1.5131466698609701,
2.6734903819323783,
0.37470661856716364
],
[
0,
0,
12.78008945
]
] |
[
14,
14,
14,
14,
14,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.201711
| 1.9728
| 0.00301
| 160
| 160
|
[
"C",
"Si"
] |
mp-1104001
|
mp-1104001
|
Ba(MoSe)3
|
# generated using pymatgen
data_Ba(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09957825
_cell_length_b 9.09957825
_cell_length_c 4.53056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000182
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MoSe)3
_chemical_formula_sum 'Ba2 Mo6 Se6'
_cell_volume 324.88154214
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Ba Ba1 1 0.66666700 0.33333300 0.75000000 1
Mo Mo2 1 0.03302500 0.84961700 0.25000000 1
Mo Mo3 1 0.81659100 0.96697500 0.25000000 1
Mo Mo4 1 0.15038300 0.18340900 0.25000000 1
Mo Mo5 1 0.96697500 0.15038300 0.75000000 1
Mo Mo6 1 0.18340900 0.03302500 0.75000000 1
Mo Mo7 1 0.84961700 0.81659100 0.75000000 1
Se Se8 1 0.36934900 0.06724600 0.25000000 1
Se Se9 1 0.69789700 0.63065100 0.25000000 1
Se Se10 1 0.93275400 0.30210300 0.25000000 1
Se Se11 1 0.63065100 0.93275400 0.75000000 1
Se Se12 1 0.30210300 0.36934900 0.75000000 1
Se Se13 1 0.06724600 0.69789700 0.75000000 1
|
# generated using pymatgen
data_Ba(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09957825
_cell_length_b 9.09957825
_cell_length_c 4.53056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MoSe)3
_chemical_formula_sum 'Ba2 Mo6 Se6'
_cell_volume 324.88154811
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.25000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.75000000 1.0
Mo Mo2 1 0.03302500 0.84961700 0.25000000 1.0
Mo Mo3 1 0.81659200 0.96697500 0.25000000 1.0
Mo Mo4 1 0.15038300 0.18340800 0.25000000 1.0
Mo Mo5 1 0.96697500 0.15038300 0.75000000 1.0
Mo Mo6 1 0.18340800 0.03302500 0.75000000 1.0
Mo Mo7 1 0.84961700 0.81659200 0.75000000 1.0
Se Se8 1 0.36934900 0.06724600 0.25000000 1.0
Se Se9 1 0.69789700 0.63065100 0.25000000 1.0
Se Se10 1 0.93275400 0.30210300 0.25000000 1.0
Se Se11 1 0.63065100 0.93275400 0.75000000 1.0
Se Se12 1 0.30210300 0.36934900 0.75000000 1.0
Se Se13 1 0.06724600 0.69789700 0.75000000 1.0
|
[
[
3.3979200000000023,
5.2536438558002185,
1.668819597862844e-7
],
[
1.1326400000000012,
2.6268219279001093,
4.549789208440981
],
[
3.397920000000003,
7.620213401193624,
3.031110705233149
],
[
3.3979200000000005,
1.4453483489226946,
0.5339587478323555
],
[
3.3979200000000027,
6.695377697750121,
-3.565055303052
],
[
1.13264,
0.26025238250670396,
1.51867867008979
],
[
1.1326400000000025,
6.435117434777634,
4.015830627490586
],
[
1.1326400000000005,
1.1850880859502066,
8.11484467837494
],
[
3.397920000000002,
4.969823626956395,
3.4812394583362876
],
[
3.397920000000001,
2.38071235465322,
7.113163142593937
],
[
3.39792,
0.5299298020907133,
3.0549650243927173
],
[
1.1326400000000012,
2.9106421567439322,
1.0685499169866526
],
[
1.132640000000002,
5.499753429047107,
-2.5633737672709964
],
[
1.132640000000003,
7.350535981609615,
1.4948243509302237
]
] |
[
[
4.53056,
0,
2.7741679011725167e-16
],
[
3.0170904632439903e-15,
7.880465783700327,
-4.54978887467706
],
[
0,
0,
9.09957825
]
] |
[
56,
56,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.009353
| 0
| 0.06646
| 176
| 176
|
[
"Ba",
"Mo",
"Se"
] |
mp-4009
|
mp-4009
|
BaPdS2
|
# generated using pymatgen
data_BaPdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38890262
_cell_length_b 6.38890262
_cell_length_c 5.73698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.02885373
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPdS2
_chemical_formula_sum 'Ba2 Pd2 S4'
_cell_volume 212.18263338
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65142200 0.34857800 0.75000000 1
Ba Ba1 1 0.34857800 0.65142200 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.14168400 0.32952000 0.75000000 1
S S5 1 0.85831600 0.67048000 0.25000000 1
S S6 1 0.67048000 0.85831600 0.75000000 1
S S7 1 0.32952000 0.14168400 0.25000000 1
|
# generated using pymatgen
data_BaPdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86279600
_cell_length_b 10.77842000
_cell_length_c 5.73698400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPdS2
_chemical_formula_sum 'Ba4 Pd4 S8'
_cell_volume 424.36526707
_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 0.50000000 0.84857800 0.75000000 1.0
Ba Ba1 1 0.50000000 0.15142200 0.25000000 1.0
Ba Ba2 1 0.00000000 0.34857800 0.75000000 1.0
Ba Ba3 1 0.00000000 0.65142200 0.25000000 1.0
Pd Pd4 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd5 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd6 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd7 1 0.50000000 0.50000000 0.00000000 1.0
S S8 1 0.23560200 0.09391800 0.75000000 1.0
S S9 1 0.76439800 0.90608200 0.25000000 1.0
S S10 1 0.76439800 0.09391800 0.75000000 1.0
S S11 1 0.23560200 0.90608200 0.25000000 1.0
S S12 1 0.73560200 0.59391800 0.75000000 1.0
S S13 1 0.26439800 0.40608200 0.25000000 1.0
S S14 1 0.26439800 0.59391800 0.75000000 1.0
S S15 1 0.73560200 0.40608200 0.25000000 1.0
|
[
[
1.4342459999999997,
2.0179012151854048,
3.219671476262288
],
[
4.302738,
3.771050512076226,
0.4662486082267162
],
[
2.868492,
0,
1.7564447730898947e-16
],
[
0,
0,
0
],
[
1.4342459999999997,
1.9075753731672522,
0.014518473710496822
],
[
4.302738,
3.8813763540943778,
3.6714016107785077
],
[
1.434245999999999,
4.968749890736294,
1.9636182707079437
],
[
4.302738,
0.8202018365253368,
1.7223018137810602
]
] |
[
[
5.736984,
0,
3.5128895461797895e-16
],
[
-3.5447106016047484e-16,
5.78895172726163,
-2.7029825355109955
],
[
0,
0,
6.38890262
]
] |
[
56,
56,
46,
46,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.47157
| 0.3863
| 0
| 63
| 63
|
[
"Ba",
"Pd",
"S"
] |
mp-4452
|
mp-4452
|
Cd(GaS2)2
|
# generated using pymatgen
data_Cd(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54336148
_cell_length_b 6.54336148
_cell_length_c 6.54336148
_cell_angle_alpha 128.88539404
_cell_angle_beta 128.88539404
_cell_angle_gamma 75.19504957
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(GaS2)2
_chemical_formula_sum 'Cd1 Ga2 S4'
_cell_volume 165.25278218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.25000000 0.75000000 0.50000000 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
S S3 1 0.86852100 0.40794300 0.00582700 1
S S4 1 0.59205700 0.59788400 0.46057900 1
S S5 1 0.13730500 0.13147900 0.53942100 1
S S6 1 0.40211600 0.86269500 0.99417300 1
|
# generated using pymatgen
data_Cd(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64579000
_cell_length_b 5.64579000
_cell_length_c 10.36882001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(GaS2)2
_chemical_formula_sum 'Cd2 Ga4 S8'
_cell_volume 330.50556494
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.72737550 0.26679750 0.13531850 1.0
S S7 1 0.76679750 0.77262450 0.36468150 1.0
S S8 1 0.23320250 0.22737550 0.36468150 1.0
S S9 1 0.27262450 0.73320250 0.13531850 1.0
S S10 1 0.22737550 0.76679750 0.63531850 1.0
S S11 1 0.26679750 0.27262450 0.86468150 1.0
S S12 1 0.73320250 0.72737550 0.86468150 1.0
S S13 1 0.77262450 0.23320250 0.63531850 1.0
|
[
[
0,
0,
0
],
[
0.39978326659971986,
3.718806682345106,
0.8360102623793031
],
[
1.9643133600362588,
2.4792044548967374,
-2.435670477568861
],
[
3.4188817873040813,
4.277589616025372,
-2.4457935449610115
],
[
2.8624288787636494,
0.6519216866418264,
3.010186376835723
],
[
0.002962163041881948,
2.9645533526229624,
2.981807616356117
],
[
1.572976682408702,
2.0227482058878796,
-0.20215452716531745
]
] |
[
[
5.093373546909336,
0,
-2.4356704774651883
],
[
-1.1647468268368186,
4.958408909793475,
-2.435670477672533
],
[
0,
0,
6.54336148
]
] |
[
48,
31,
31,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.972278
| 2.122
| 0
| 82
| 82
|
[
"Cd",
"Ga",
"S"
] |
mp-570749
|
mp-570749
|
YbHg2
|
# generated using pymatgen
data_YbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97304585
_cell_length_b 4.97304585
_cell_length_c 3.56431900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999804
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHg2
_chemical_formula_sum 'Yb1 Hg2'
_cell_volume 76.33999603
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 0.33333300 0.66666700 0.50000000 1
Hg Hg2 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_YbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97304585
_cell_length_b 4.97304585
_cell_length_c 3.56431900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHg2
_chemical_formula_sum 'Yb1 Hg2'
_cell_volume 76.33999444
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Hg Hg1 1 0.33333333 0.66666667 0.50000000 1.0
Hg Hg2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.782159500000001,
2.8711894168965855,
-9.82189483258649e-8
],
[
1.7821595000000003,
1.4355947084482923,
2.4865228758905262
]
] |
[
[
3.564319,
0,
2.1825159272450474e-16
],
[
1.648881889533088e-15,
4.306784125344878,
-2.4865230723284224
],
[
0,
0,
4.97304585
]
] |
[
70,
80,
80
] |
[
1,
1,
1
] | -0.489638
| 0
| 0.024715
| 191
| 191
|
[
"Yb",
"Hg"
] |
mp-1105961
|
mp-1105961
|
ThTaN3
|
# generated using pymatgen
data_ThTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69209000
_cell_length_b 5.76957000
_cell_length_c 8.08573700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThTaN3
_chemical_formula_sum 'Th4 Ta4 N12'
_cell_volume 265.54297486
_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 0.50559300 0.54319700 0.25000000 1
Th Th1 1 0.99440700 0.04319700 0.25000000 1
Th Th2 1 0.49440700 0.45680300 0.75000000 1
Th Th3 1 0.00559300 0.95680300 0.75000000 1
Ta Ta4 1 0.00000000 0.50000000 0.00000000 1
Ta Ta5 1 0.50000000 0.00000000 0.50000000 1
Ta Ta6 1 0.00000000 0.50000000 0.50000000 1
Ta Ta7 1 0.50000000 0.00000000 0.00000000 1
N N8 1 0.40959900 0.97826100 0.25000000 1
N N9 1 0.09040100 0.47826100 0.25000000 1
N N10 1 0.59040100 0.02173900 0.75000000 1
N N11 1 0.90959900 0.52173900 0.75000000 1
N N12 1 0.79939200 0.80084700 0.04713500 1
N N13 1 0.70060800 0.30084700 0.45286500 1
N N14 1 0.20060800 0.19915300 0.54713500 1
N N15 1 0.29939200 0.69915300 0.95286500 1
N N16 1 0.20060800 0.19915300 0.95286500 1
N N17 1 0.29939200 0.69915300 0.54713500 1
N N18 1 0.79939200 0.80084700 0.45286500 1
N N19 1 0.70060800 0.30084700 0.04713500 1
|
# generated using pymatgen
data_ThTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69209000
_cell_length_b 5.76957000
_cell_length_c 8.08573700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThTaN3
_chemical_formula_sum 'Th4 Ta4 N12'
_cell_volume 265.54297486
_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 0.50559300 0.54319700 0.25000000 1.0
Th Th1 1 0.99440700 0.04319700 0.25000000 1.0
Th Th2 1 0.49440700 0.45680300 0.75000000 1.0
Th Th3 1 0.00559300 0.95680300 0.75000000 1.0
Ta Ta4 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta5 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.00000000 0.00000000 1.0
N N8 1 0.40959900 0.97826100 0.25000000 1.0
N N9 1 0.09040100 0.47826100 0.25000000 1.0
N N10 1 0.59040100 0.02173900 0.75000000 1.0
N N11 1 0.90959900 0.52173900 0.75000000 1.0
N N12 1 0.79939200 0.80084700 0.04713500 1.0
N N13 1 0.70060800 0.30084700 0.45286500 1.0
N N14 1 0.20060800 0.19915300 0.54713500 1.0
N N15 1 0.29939200 0.69915300 0.95286500 1.0
N N16 1 0.20060800 0.19915300 0.95286500 1.0
N N17 1 0.29939200 0.69915300 0.54713500 1.0
N N18 1 0.79939200 0.80084700 0.45286500 1.0
N N19 1 0.70060800 0.30084700 0.04713500 1.0
|
[
[
2.87788085937,
3.13401311529,
2.0214342500000004
],
[
5.66025414063,
0.24922811529,
2.0214342500000004
],
[
2.81420914063,
2.63555688471,
6.06430275
],
[
0.031835859369999664,
5.52034188471,
6.06430275
],
[
-1.7664213582391486e-16,
2.884785,
1.7664213582391486e-16
],
[
2.846045,
0,
4.0428685
],
[
-1.7664213582391486e-16,
2.884785,
4.0428685
],
[
2.846045,
0,
1.7426999497396645e-16
],
[
2.3314743719099997,
5.6441453177700005,
2.0214342500000004
],
[
0.5145706280899998,
2.7593603177699997,
2.02143425
],
[
3.36061562809,
0.12542468223,
6.06430275
],
[
5.177519371910001,
3.0102096822299997,
6.06430275
],
[
4.5502112092800004,
4.620542825789999,
0.3811212134950006
],
[
3.9879237907200005,
1.7357578257899997,
3.6617472865050003
],
[
1.14187879072,
1.14902717421,
4.423989713495001
],
[
1.7041662092799998,
4.03381217421,
7.704615786505
],
[
1.14187879072,
1.14902717421,
7.704615786505
],
[
1.7041662092799998,
4.03381217421,
4.423989713495001
],
[
4.5502112092800004,
4.620542825789999,
3.6617472865050007
],
[
3.9879237907200005,
1.7357578257899997,
0.3811212134950004
]
] |
[
[
5.69209,
0,
3.485399899479329e-16
],
[
-3.532842716478297e-16,
5.76957,
3.532842716478297e-16
],
[
0,
0,
8.085737
]
] |
[
90,
90,
90,
90,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.678885
| 0.6518
| 0
| 62
| 62
|
[
"N",
"Ta",
"Th"
] |
mp-1103810
|
mp-1103810
|
Y3AlC3
|
# generated using pymatgen
data_Y3AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58917900
_cell_length_b 7.05807300
_cell_length_c 9.99730500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3AlC3
_chemical_formula_sum 'Y6 Al2 C6'
_cell_volume 253.25860233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50957000 0.19895800 1
Y Y1 1 0.50000000 0.49043000 0.80104200 1
Y Y2 1 0.50000000 0.99043000 0.19895800 1
Y Y3 1 0.50000000 0.00957000 0.80104200 1
Y Y4 1 0.00000000 0.75000000 0.45734800 1
Y Y5 1 0.00000000 0.25000000 0.54265200 1
Al Al6 1 0.00000000 0.75000000 0.00640300 1
Al Al7 1 0.00000000 0.25000000 0.99359700 1
C C8 1 0.50000000 0.50943300 0.56590600 1
C C9 1 0.50000000 0.49056700 0.43409400 1
C C10 1 0.50000000 0.99056700 0.56590600 1
C C11 1 0.50000000 0.00943300 0.43409400 1
C C12 1 0.00000000 0.75000000 0.20851200 1
C C13 1 0.00000000 0.25000000 0.79148800 1
|
# generated using pymatgen
data_Y3AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58917900
_cell_length_b 7.05807300
_cell_length_c 9.99730500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3AlC3
_chemical_formula_sum 'Y6 Al2 C6'
_cell_volume 253.25860233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00957000 0.19895800 1.0
Y Y1 1 0.50000000 0.99043000 0.80104200 1.0
Y Y2 1 0.50000000 0.49043000 0.19895800 1.0
Y Y3 1 0.50000000 0.50957000 0.80104200 1.0
Y Y4 1 0.00000000 0.25000000 0.45734800 1.0
Y Y5 1 0.00000000 0.75000000 0.54265200 1.0
Al Al6 1 0.00000000 0.25000000 0.00640300 1.0
Al Al7 1 0.00000000 0.75000000 0.99359700 1.0
C C8 1 0.50000000 0.00943300 0.56590600 1.0
C C9 1 0.50000000 0.99056700 0.43409400 1.0
C C10 1 0.50000000 0.49056700 0.56590600 1.0
C C11 1 0.50000000 0.50943300 0.43409400 1.0
C C12 1 0.00000000 0.25000000 0.20851200 1.0
C C13 1 0.00000000 0.75000000 0.79148800 1.0
|
[
[
1.7945894999999998,
3.59658225861,
1.9890438081900004
],
[
1.7945894999999998,
3.46149074139,
8.008261191810002
],
[
1.7945894999999996,
6.990527241390001,
1.9890438081900006
],
[
1.7945895,
0.06754575861,
8.008261191810002
],
[
-3.241367440349384e-16,
5.29355475,
4.5722474471400005
],
[
-1.0804558134497946e-16,
1.76451825,
5.425057552860001
],
[
-3.241367440349384e-16,
5.29355475,
0.06401274391500032
],
[
-1.0804558134497946e-16,
1.76451825,
9.933292256085
],
[
1.7945894999999998,
3.5956153026090005,
5.657534883330001
],
[
1.7945894999999998,
3.4624576973909997,
4.3397701166700005
],
[
1.7945894999999996,
6.991494197391,
5.657534883330001
],
[
1.7945895,
0.06657880260900001,
4.3397701166700005
],
[
-3.241367440349384e-16,
5.29355475,
2.0845580601600004
],
[
-1.0804558134497946e-16,
1.76451825,
7.912746939840001
]
] |
[
[
3.589179,
0,
2.1977382869584492e-16
],
[
-4.3218232537991786e-16,
7.058073,
4.3218232537991786e-16
],
[
0,
0,
9.997305
]
] |
[
39,
39,
39,
39,
39,
39,
13,
13,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.391822
| 0
| 0
| 51
| 51
|
[
"Al",
"C",
"Y"
] |
mp-5659
|
mp-5659
|
Ti3SiC2
|
# generated using pymatgen
data_Ti3SiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07510248
_cell_length_b 3.07510248
_cell_length_c 17.73591300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3SiC2
_chemical_formula_sum 'Ti6 Si2 C4'
_cell_volume 145.24571287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.66666700 0.33333300 0.36510900 1
Ti Ti3 1 0.33333300 0.66666700 0.63489100 1
Ti Ti4 1 0.33333300 0.66666700 0.86510900 1
Ti Ti5 1 0.66666700 0.33333300 0.13489100 1
Si Si6 1 0.00000000 0.00000000 0.25000000 1
Si Si7 1 0.00000000 0.00000000 0.75000000 1
C C8 1 0.66666700 0.33333300 0.92770600 1
C C9 1 0.33333300 0.66666700 0.07229400 1
C C10 1 0.33333300 0.66666700 0.42770600 1
C C11 1 0.66666700 0.33333300 0.57229400 1
|
# generated using pymatgen
data_Ti3SiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07510248
_cell_length_b 3.07510248
_cell_length_c 17.73591300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3SiC2
_chemical_formula_sum 'Ti6 Si2 C4'
_cell_volume 145.24572828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti2 1 0.66666667 0.33333333 0.36510900 1.0
Ti Ti3 1 0.33333333 0.66666667 0.63489100 1.0
Ti Ti4 1 0.33333333 0.66666667 0.86510900 1.0
Ti Ti5 1 0.66666667 0.33333333 0.13489100 1.0
Si Si6 1 0.00000000 0.00000000 0.25000000 1.0
Si Si7 1 0.00000000 0.00000000 0.75000000 1.0
C C8 1 0.66666667 0.33333333 0.92770600 1.0
C C9 1 0.33333333 0.66666667 0.07229400 1.0
C C10 1 0.33333333 0.66666667 0.42770600 1.0
C C11 1 0.66666667 0.33333333 0.57229400 1.0
|
[
[
0,
0,
8.8679565
],
[
0,
0,
0
],
[
1.822578382669831e-16,
1.7754113360327084,
11.260371540483002
],
[
1.5375510024863885,
0.887705668016354,
6.475541459517001
],
[
1.5375510024863885,
0.887705668016354,
2.3924150404830025
],
[
1.822578382669831e-16,
1.7754113360327084,
15.343497959517
],
[
0,
0,
13.301934750000001
],
[
0,
0,
4.43397825
],
[
1.822578382669831e-16,
1.7754113360327084,
1.2822000944219998
],
[
1.5375510024863885,
0.887705668016354,
16.453712905578
],
[
1.5375510024863885,
0.887705668016354,
10.150156594422002
],
[
1.822578382669831e-16,
1.7754113360327084,
7.585756405578001
]
] |
[
[
3.075102004972777,
0,
8.71105501170428e-16
],
[
-1.5375510024863883,
2.663117004049062,
1.8829572045910438e-16
],
[
0,
0,
17.735913
]
] |
[
22,
22,
22,
22,
22,
22,
14,
14,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.812626
| 0
| 0
| 194
| 194
|
[
"Ti",
"Si",
"C"
] |
mp-1220594
|
mp-1220594
|
NbCrNi
|
# generated using pymatgen
data_NbCrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91615647
_cell_length_b 4.91615647
_cell_length_c 7.88458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.63744462
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCrNi
_chemical_formula_sum 'Nb4 Cr4 Ni4'
_cell_volume 162.23922976
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33714000 0.66286000 0.18875000 1
Nb Nb1 1 0.66356300 0.33643700 0.31048600 1
Nb Nb2 1 0.66356300 0.33643700 0.68951400 1
Nb Nb3 1 0.33714000 0.66286000 0.81125000 1
Cr Cr4 1 0.00110200 0.99889800 0.24874300 1
Cr Cr5 1 0.00110200 0.99889800 0.75125700 1
Cr Cr6 1 0.83439300 0.66730100 0.00000000 1
Cr Cr7 1 0.33269900 0.16560700 0.00000000 1
Ni Ni8 1 0.82601300 0.17398700 0.00000000 1
Ni Ni9 1 0.16956400 0.33542900 0.50000000 1
Ni Ni10 1 0.66457100 0.83043600 0.50000000 1
Ni Ni11 1 0.16930300 0.83069700 0.50000000 1
|
# generated using pymatgen
data_NbCrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79398400
_cell_length_b 8.58441000
_cell_length_c 7.88458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCrNi
_chemical_formula_sum 'Nb8 Cr8 Ni8'
_cell_volume 324.47845988
_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
Nb Nb0 1 0.50000000 0.16286000 0.81125000 1.0
Nb Nb1 1 0.00000000 0.33643700 0.68951400 1.0
Nb Nb2 1 0.00000000 0.33643700 0.31048600 1.0
Nb Nb3 1 0.50000000 0.16286000 0.18875000 1.0
Nb Nb4 1 0.00000000 0.66286000 0.81125000 1.0
Nb Nb5 1 0.50000000 0.83643700 0.68951400 1.0
Nb Nb6 1 0.50000000 0.83643700 0.31048600 1.0
Nb Nb7 1 0.00000000 0.66286000 0.18875000 1.0
Cr Cr8 1 0.50000000 0.49889800 0.75125700 1.0
Cr Cr9 1 0.50000000 0.49889800 0.24874300 1.0
Cr Cr10 1 0.74915300 0.41645400 0.00000000 1.0
Cr Cr11 1 0.25084700 0.41645400 0.00000000 1.0
Cr Cr12 1 0.00000000 0.99889800 0.75125700 1.0
Cr Cr13 1 0.00000000 0.99889800 0.24874300 1.0
Cr Cr14 1 0.24915300 0.91645400 0.00000000 1.0
Cr Cr15 1 0.75084700 0.91645400 0.00000000 1.0
Ni Ni16 1 0.00000000 0.17398700 0.00000000 1.0
Ni Ni17 1 0.74750350 0.08293250 0.50000000 1.0
Ni Ni18 1 0.25249650 0.08293250 0.50000000 1.0
Ni Ni19 1 0.50000000 0.33069700 0.50000000 1.0
Ni Ni20 1 0.50000000 0.67398700 0.00000000 1.0
Ni Ni21 1 0.24750350 0.58293250 0.50000000 1.0
Ni Ni22 1 0.75249650 0.58293250 0.50000000 1.0
Ni Ni23 1 0.00000000 0.83069700 0.50000000 1.0
|
[
[
2.396992001263979,
1.398057013411012,
6.396369581250002
],
[
-1.961351951046045e-15,
2.8881131488453917,
5.4365317416900005
],
[
-1.961351951046045e-15,
2.8881131488453917,
2.448053258310001
],
[
2.396992001263979,
1.398057013411012,
1.488215418750001
],
[
2.3969920012639787,
4.282744982664417,
5.923349673345003
],
[
2.3969920012639787,
4.282744982664417,
1.9612353266550022
],
[
-1.2025565050821339,
3.575011884213862,
4.756269027694895e-16
],
[
1.2025565050821292,
3.5750118842138616,
1.156939968385732e-15
],
[
-1.5638698145642336e-15,
1.493575743536423,
3.4102855562881326e-16
],
[
3.583519820833658,
0.711926582737988,
3.9422925000000015
],
[
1.2104641816942998,
0.7119265827379883,
3.9422925000000006
],
[
2.3969920012639787,
2.838838635416808,
3.9422925000000015
]
] |
[
[
4.793984002527959,
0,
1.3580251420512152e-15
],
[
-2.396992001263981,
4.292205002489904,
3.0102776425465255e-16
],
[
0,
0,
7.884585
]
] |
[
41,
41,
41,
41,
24,
24,
24,
24,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.098311
| 0
| 0.050247
| 38
| 38
|
[
"Cr",
"Nb",
"Ni"
] |
mp-1186829
|
mp-1186829
|
Rb2Np2O5
|
# generated using pymatgen
data_Rb2Np2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35455100
_cell_length_b 4.35455100
_cell_length_c 8.93884900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Np2O5
_chemical_formula_sum 'Rb2 Np2 O5'
_cell_volume 169.49947745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1
Np Np2 1 0.50000000 0.50000000 0.25942800 1
Np Np3 1 0.50000000 0.50000000 0.74057200 1
O O4 1 0.50000000 0.00000000 0.23618800 1
O O5 1 0.50000000 0.00000000 0.76381200 1
O O6 1 0.50000000 0.50000000 0.50000000 1
O O7 1 0.00000000 0.50000000 0.23618800 1
O O8 1 0.00000000 0.50000000 0.76381200 1
|
# generated using pymatgen
data_Rb2Np2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35455100
_cell_length_b 4.35455100
_cell_length_c 8.93884900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Np2O5
_chemical_formula_sum 'Rb2 Np2 O5'
_cell_volume 169.49947745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1.0
Np Np2 1 0.50000000 0.50000000 0.25942800 1.0
Np Np3 1 0.50000000 0.50000000 0.74057200 1.0
O O4 1 0.50000000 0.00000000 0.23618800 1.0
O O5 1 0.50000000 0.00000000 0.76381200 1.0
O O6 1 0.50000000 0.50000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.23618800 1.0
O O8 1 0.00000000 0.50000000 0.76381200 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.4694245
],
[
2.1772755,
2.1772755,
2.318987718372
],
[
2.1772755,
2.1772755,
6.619861281628
],
[
2.1772755,
0,
2.1112488676120003
],
[
2.1772755,
0,
6.8276001323880005
],
[
2.1772755,
2.1772755,
4.4694245
],
[
-1.3331967359684763e-16,
2.1772755,
2.1112488676120003
],
[
-1.3331967359684763e-16,
2.1772755,
6.8276001323880005
]
] |
[
[
4.354551,
0,
2.6663934719369527e-16
],
[
-2.6663934719369527e-16,
4.354551,
2.6663934719369527e-16
],
[
0,
0,
8.938849
]
] |
[
37,
37,
93,
93,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.844228
| 0
| 0.072776
| 123
| 123
|
[
"Np",
"O",
"Rb"
] |
mp-753650
|
mp-753650
|
BaLaCl5
|
# generated using pymatgen
data_BaLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57513500
_cell_length_b 7.77929200
_cell_length_c 13.06369246
_cell_angle_alpha 87.07234465
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaCl5
_chemical_formula_sum 'Ba2 La2 Cl10'
_cell_volume 464.34709429
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94471100 0.84323800 1
Ba Ba1 1 0.75000000 0.05528900 0.15676200 1
La La2 1 0.75000000 0.56355200 0.65385900 1
La La3 1 0.25000000 0.43644800 0.34614100 1
Cl Cl4 1 0.75000000 0.92057200 0.66029700 1
Cl Cl5 1 0.25000000 0.84517400 0.07558800 1
Cl Cl6 1 0.25000000 0.67042900 0.52018600 1
Cl Cl7 1 0.75000000 0.63729800 0.85856400 1
Cl Cl8 1 0.75000000 0.63718200 0.28294000 1
Cl Cl9 1 0.25000000 0.36281800 0.71706000 1
Cl Cl10 1 0.25000000 0.36270200 0.14143600 1
Cl Cl11 1 0.75000000 0.32957100 0.47981400 1
Cl Cl12 1 0.75000000 0.15482600 0.92441200 1
Cl Cl13 1 0.25000000 0.07942800 0.33970300 1
|
# generated using pymatgen
data_BaLaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77929200
_cell_length_b 4.57513500
_cell_length_c 13.06369246
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.92765535
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaCl5
_chemical_formula_sum 'Ba2 La2 Cl10'
_cell_volume 464.34709430
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94471100 0.25000000 0.15676200 1.0
Ba Ba1 1 0.05528900 0.75000000 0.84323800 1.0
La La2 1 0.56355200 0.75000000 0.34614100 1.0
La La3 1 0.43644800 0.25000000 0.65385900 1.0
Cl Cl4 1 0.92057200 0.75000000 0.33970300 1.0
Cl Cl5 1 0.84517400 0.25000000 0.92441200 1.0
Cl Cl6 1 0.67042900 0.25000000 0.47981400 1.0
Cl Cl7 1 0.63729800 0.75000000 0.14143600 1.0
Cl Cl8 1 0.63718200 0.75000000 0.71706000 1.0
Cl Cl9 1 0.36281800 0.25000000 0.28294000 1.0
Cl Cl10 1 0.36270200 0.25000000 0.85856400 1.0
Cl Cl11 1 0.32957100 0.75000000 0.52018600 1.0
Cl Cl12 1 0.15482600 0.75000000 0.07558800 1.0
Cl Cl13 1 0.07942800 0.25000000 0.66029700 1.0
|
[
[
3.4313512500000005,
0.4295479057087529,
10.99383407438115
],
[
1.1437837499999997,
7.339590724195073,
1.6725311016323334
],
[
1.1437837499999999,
3.3908250167442637,
8.368400189761791
],
[
3.43135125,
4.378313613159562,
4.29796498625169
],
[
1.14378375,
0.6170871430960015,
8.59435802874814
],
[
3.4313512500000005,
1.2028646575134898,
0.9259417915959837
],
[
3.4313512500000005,
2.560482787396033,
6.66460237568684
],
[
1.1437837499999999,
2.8178821193433774,
11.071904652670963
],
[
1.1437837499999999,
2.8187833394244453,
3.55208365411098
],
[
3.43135125,
4.95035529047938,
9.114281521902504
],
[
3.43135125,
4.951256510560448,
1.5944605233425209
],
[
1.1437837499999999,
5.208655842507792,
6.001762800326643
],
[
1.1437837499999997,
6.566273972390336,
11.740423384417499
],
[
3.43135125,
7.152051486807824,
4.072007147265343
]
] |
[
[
4.575135,
0,
2.801462216708513e-16
],
[
-4.757225377621887e-16,
7.769138629903826,
-0.3973272839865175
],
[
0,
0,
13.06369246
]
] |
[
56,
56,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.834948
| 3.9103
| 0.075573
| 11
| 11
|
[
"Ba",
"Cl",
"La"
] |
mp-1225724
|
mp-1225724
|
Dy(CuS)3
|
# generated using pymatgen
data_Dy(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42979941
_cell_length_b 7.42979941
_cell_length_c 7.42979949
_cell_angle_alpha 53.40710426
_cell_angle_beta 53.40710426
_cell_angle_gamma 53.40711237
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CuS)3
_chemical_formula_sum 'Dy2 Cu6 S6'
_cell_volume 245.25791302
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83350100 0.83350100 0.83350100 1
Dy Dy1 1 0.16649900 0.16649900 0.16649900 1
Cu Cu2 1 0.96080300 0.62304600 0.28450500 1
Cu Cu3 1 0.28450500 0.96080300 0.62304600 1
Cu Cu4 1 0.62304600 0.28450500 0.96080300 1
Cu Cu5 1 0.37695400 0.71549500 0.03919700 1
Cu Cu6 1 0.71549500 0.03919700 0.37695400 1
Cu Cu7 1 0.03919700 0.37695400 0.71549500 1
S S8 1 0.74879300 0.41708500 0.08294200 1
S S9 1 0.41708500 0.08294200 0.74879300 1
S S10 1 0.08294200 0.74879300 0.41708500 1
S S11 1 0.91705800 0.25120700 0.58291500 1
S S12 1 0.58291500 0.91705800 0.25120700 1
S S13 1 0.25120700 0.58291500 0.91705800 1
|
# generated using pymatgen
data_Dy(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67752355
_cell_length_b 6.67752355
_cell_length_c 19.05385318
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CuS)3
_chemical_formula_sum 'Dy6 Cu18 S18'
_cell_volume 735.77377167
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.66666667 0.33333333 0.16683433 1.0
Dy Dy1 1 0.00000000 0.00000000 0.16649900 1.0
Dy Dy2 1 0.33333333 0.66666667 0.50016767 1.0
Dy Dy3 1 0.66666667 0.33333333 0.49983233 1.0
Dy Dy4 1 0.00000000 0.00000000 0.83350100 1.0
Dy Dy5 1 0.33333333 0.66666667 0.83316567 1.0
Cu Cu6 1 0.67135167 0.00494633 0.28945133 1.0
Cu Cu7 1 0.99505367 0.66640533 0.28945133 1.0
Cu Cu8 1 0.33359467 0.32864833 0.28945133 1.0
Cu Cu9 1 0.33307200 0.00468500 0.04388200 1.0
Cu Cu10 1 0.67161300 0.66692800 0.04388200 1.0
Cu Cu11 1 0.99531500 0.32838700 0.04388200 1.0
Cu Cu12 1 0.33801833 0.33827967 0.62278467 1.0
Cu Cu13 1 0.66172033 0.99973867 0.62278467 1.0
Cu Cu14 1 0.00026133 0.66198167 0.62278467 1.0
Cu Cu15 1 0.99973867 0.33801833 0.37721533 1.0
Cu Cu16 1 0.33827967 0.00026133 0.37721533 1.0
Cu Cu17 1 0.66198167 0.66172033 0.37721533 1.0
Cu Cu18 1 0.00468500 0.67161300 0.95611800 1.0
Cu Cu19 1 0.32838700 0.33307200 0.95611800 1.0
Cu Cu20 1 0.66692800 0.99531500 0.95611800 1.0
Cu Cu21 1 0.66640533 0.67135167 0.71054867 1.0
Cu Cu22 1 0.00494633 0.33359467 0.71054867 1.0
Cu Cu23 1 0.32864833 0.99505367 0.71054867 1.0
S S24 1 0.66585300 0.99999800 0.08294000 1.0
S S25 1 0.33414500 0.33414700 0.08294000 1.0
S S26 1 0.00000200 0.66585500 0.08294000 1.0
S S27 1 0.66666467 0.66747833 0.25039333 1.0
S S28 1 0.33252167 0.99918633 0.25039333 1.0
S S29 1 0.00081367 0.33333533 0.25039333 1.0
S S30 1 0.33251967 0.33333133 0.41627333 1.0
S S31 1 0.00081167 0.66748033 0.41627333 1.0
S S32 1 0.66666867 0.99918833 0.41627333 1.0
S S33 1 0.33333133 0.00081167 0.58372667 1.0
S S34 1 0.99918833 0.33251967 0.58372667 1.0
S S35 1 0.66748033 0.66666867 0.58372667 1.0
S S36 1 0.99918633 0.66666467 0.74960667 1.0
S S37 1 0.66747833 0.00081367 0.74960667 1.0
S S38 1 0.33333533 0.33252167 0.74960667 1.0
S S39 1 0.99999800 0.33414500 0.91706000 1.0
S S40 1 0.66585500 0.66585300 0.91706000 1.0
S S41 1 0.33414700 0.00000200 0.91706000 1.0
|
[
[
6.8290954340279395,
4.61230657550783,
8.713348606993577
],
[
1.3641706016792037,
0.9213479438122789,
4.7178666595166465
],
[
5.857285315870695,
5.316751863126319,
5.730771571765511
],
[
6.365360508025754,
1.5743523790191682,
4.714908922567739
],
[
3.0852755469811353,
3.4477213136443168,
3.7013988283543564
],
[
5.107990488726007,
2.085933205675793,
9.72981643815587
],
[
1.8279055276813898,
3.959302140300941,
8.716306343942486
],
[
2.3359807198364484,
0.21690265619379046,
7.700443694744713
],
[
4.156315216566727,
4.143561768485263,
9.079576092241295
],
[
1.4240177672646832,
2.3080042951906274,
7.081551744138738
],
[
4.651581506880384,
0.45897237314144856,
8.076910556336065
],
[
3.5416845288267598,
5.074682146178662,
5.35430471017416
],
[
6.7692482684424595,
3.2256502241294815,
6.349663522371486
],
[
4.036950819140416,
1.3900927508348466,
4.351639174268931
]
] |
[
[
5.96532202451714,
0,
3.0007078882551124
],
[
2.2279440111900035,
5.533654519320109,
3.0007078882551124
],
[
0,
0,
7.42979949
]
] |
[
66,
66,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.068036
| 1.4382
| 0
| 148
| 148
|
[
"Cu",
"Dy",
"S"
] |
mp-1229030
|
mp-1229030
|
AgGeBiTe3
|
# generated using pymatgen
data_AgGeBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55471917
_cell_length_b 7.55471917
_cell_length_c 7.55471917
_cell_angle_alpha 146.46736555
_cell_angle_beta 131.97921324
_cell_angle_gamma 59.83895164
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgGeBiTe3
_chemical_formula_sum 'Ag1 Ge1 Bi1 Te3'
_cell_volume 175.46346933
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.99904700 0.99904700 0.00000000 1
Ge Ge1 1 0.67121200 0.67121200 0.00000000 1
Bi Bi2 1 0.33208100 0.33208100 0.00000000 1
Te Te3 1 0.82904800 0.32904800 0.50000000 1
Te Te4 1 0.50744400 0.00744400 0.50000000 1
Te Te5 1 0.16116900 0.66116900 0.50000000 1
|
# generated using pymatgen
data_AgGeBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35860400
_cell_length_b 6.14806600
_cell_length_c 13.09576201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgGeBiTe3
_chemical_formula_sum 'Ag2 Ge2 Bi2 Te6'
_cell_volume 350.92693920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00095300 1.0
Ag Ag1 1 0.50000000 0.50000000 0.50095300 1.0
Ge Ge2 1 0.00000000 0.00000000 0.32878800 1.0
Ge Ge3 1 0.50000000 0.50000000 0.82878800 1.0
Bi Bi4 1 0.50000000 0.50000000 0.16791900 1.0
Bi Bi5 1 0.00000000 0.00000000 0.66791900 1.0
Te Te6 1 0.50000000 0.00000000 0.17095200 1.0
Te Te7 1 0.50000000 0.00000000 0.49255600 1.0
Te Te8 1 0.00000000 0.50000000 0.33883100 1.0
Te Te9 1 0.00000000 0.50000000 0.67095200 1.0
Te Te10 1 0.00000000 0.50000000 0.99255600 1.0
Te Te11 1 0.50000000 0.00000000 0.83883100 1.0
|
[
[
0.0032589021063215945,
0.00530371244811716,
0.010816982516211493
],
[
1.124331485554527,
1.829797490442157,
3.731893019455202
],
[
2.2840321468547957,
3.717156678524261,
0.026464613050172506
],
[
2.6712498714678032,
0.9513958556457892,
1.3117217987731966
],
[
3.7710147749322807,
2.7412123699837796,
4.962073157791384
],
[
0.7818287703248034,
4.668329922944526,
2.5950543682358607
]
] |
[
[
4.1733164630195665,
0,
-1.2573219745663706
],
[
-0.7536920072774844,
5.565280638107707,
-2.5016625184100034
],
[
0,
0,
7.55471917
]
] |
[
47,
32,
83,
52,
52,
52
] |
[
1,
1,
1
] | -0.308431
| 0
| 0.046319
| 44
| 44
|
[
"Ag",
"Bi",
"Ge",
"Te"
] |
mp-975073
|
mp-975073
|
NdAu3
|
# generated using pymatgen
data_NdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99574759
_cell_length_b 4.99574759
_cell_length_c 4.99574759
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAu3
_chemical_formula_sum 'Nd1 Au3'
_cell_volume 88.16302145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.75000000 0.75000000 0.75000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NdAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06505400
_cell_length_b 7.06505400
_cell_length_c 7.06505400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAu3
_chemical_formula_sum 'Nd4 Au12'
_cell_volume 352.65208519
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.00000000 0.00000000 1.0
Au Au4 1 0.75000000 0.25000000 0.25000000 1.0
Au Au5 1 0.75000000 0.25000000 0.75000000 1.0
Au Au6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.75000000 0.75000000 0.75000000 1.0
Au Au8 1 0.75000000 0.75000000 0.25000000 1.0
Au Au9 1 0.00000000 0.50000000 0.50000000 1.0
Au Au10 1 0.25000000 0.25000000 0.75000000 1.0
Au Au11 1 0.25000000 0.25000000 0.25000000 1.0
Au Au12 1 0.50000000 0.00000000 0.50000000 1.0
Au Au13 1 0.25000000 0.75000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.884296215889924,
2.0395054132064625,
4.99574759
],
[
1.4421481079449636,
1.019752706603231,
2.4978737950000007
],
[
4.326444323834886,
3.059258119809695,
7.493621384999998
],
[
0,
0,
0
]
] |
[
[
4.326444323834886,
0,
2.4978737949999994
],
[
1.4421481079449614,
4.079010826412928,
2.4978737949999994
],
[
0,
0,
4.99574759
]
] |
[
60,
79,
79,
79
] |
[
1,
1,
1
] | -0.635703
| 0
| 0.042552
| 225
| 225
|
[
"Au",
"Nd"
] |
mp-1218833
|
mp-1218833
|
Sr2FeCoO6
|
# generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48352600
_cell_length_b 5.48352600
_cell_length_c 3.83704100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeCoO6
_chemical_formula_sum 'Sr2 Fe1 Co1 O6'
_cell_volume 115.37620605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.25145200 0.25145200 0.00000000 1
O O5 1 0.74854800 0.74854800 0.00000000 1
O O6 1 0.25145200 0.74854800 0.00000000 1
O O7 1 0.74854800 0.25145200 0.00000000 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48352600
_cell_length_b 5.48352600
_cell_length_c 3.83704100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeCoO6
_chemical_formula_sum 'Sr2 Fe1 Co1 O6'
_cell_volume 115.37620605
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.25145200 0.25145200 0.00000000 1.0
O O5 1 0.74854800 0.74854800 0.00000000 1.0
O O6 1 0.74854800 0.25145200 0.00000000 1.0
O O7 1 0.25145200 0.74854800 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.50000000 1.0
O O9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.9185205,
5.483526,
2.741763
],
[
1.9185205000000003,
2.7417629999999997,
2.853600635697112e-16
],
[
0,
0,
0
],
[
-1.6788456409853223e-16,
2.741763,
2.741763
],
[
3.837041,
1.3788435797520002,
1.3788435797520004
],
[
3.8370409999999997,
4.104682420248,
4.104682420248
],
[
-8.442981882340826e-17,
1.3788435797520002,
4.104682420248
],
[
-2.513393093736562e-16,
4.104682420248,
1.3788435797520004
],
[
1.9185205,
0,
1.17475499471179e-16
],
[
1.9185205000000003,
2.741763,
2.741763
]
] |
[
[
3.837041,
0,
2.34950998942358e-16
],
[
-3.3576912819706446e-16,
5.483526,
3.3576912819706446e-16
],
[
0,
0,
5.483526
]
] |
[
38,
38,
26,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.07611
| 0
| 0.038389
| 123
| 123
|
[
"Co",
"Fe",
"O",
"Sr"
] |
mp-1212038
|
mp-1212038
|
InFe(CuSe2)2
|
# generated using pymatgen
data_InFe(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98337491
_cell_length_b 6.98337491
_cell_length_c 6.98337491
_cell_angle_alpha 131.61972061
_cell_angle_beta 131.61972061
_cell_angle_gamma 70.83030403
_symmetry_Int_Tables_number 1
_chemical_formula_structural InFe(CuSe2)2
_chemical_formula_sum 'In1 Fe1 Cu2 Se4'
_cell_volume 186.41123652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Cu Cu3 1 0.75000000 0.25000000 0.50000000 1
Se Se4 1 0.09938900 0.09938900 0.46417900 1
Se Se5 1 0.63521000 0.63521000 0.53582100 1
Se Se6 1 0.90061100 0.36479000 0.00000000 1
Se Se7 1 0.36479000 0.90061100 0.00000000 1
|
# generated using pymatgen
data_InFe(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72310000
_cell_length_b 5.72310000
_cell_length_c 11.38254600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InFe(CuSe2)2
_chemical_formula_sum 'In2 Fe2 Cu4 Se8'
_cell_volume 372.82247267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.00000000 1.0
In In1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.25000000 1.0
Se Se8 1 0.26791050 0.73208950 0.63270050 1.0
Se Se9 1 0.73208950 0.26791050 0.63270050 1.0
Se Se10 1 0.76791050 0.76791050 0.86729950 1.0
Se Se11 1 0.23208950 0.23208950 0.86729950 1.0
Se Se12 1 0.76791050 0.23208950 0.13270050 1.0
Se Se13 1 0.23208950 0.76791050 0.13270050 1.0
Se Se14 1 0.26791050 0.26791050 0.36729950 1.0
Se Se15 1 0.73208950 0.73208950 0.36729950 1.0
|
[
[
2.083549598122412,
2.5565823308855977,
-2.345132117926431
],
[
0,
0,
0
],
[
0.515045248447616,
3.8348734963283966,
1.1465553370224177
],
[
3.652053947797208,
1.2782911654427989,
1.1465553371247204
],
[
-0.15030168706307198,
3.2479333248036815,
3.407248516759635
],
[
3.2114485895253235,
0.5081923225687776,
3.4072485168692688
],
[
3.752935374229247,
4.604972339202419,
-2.37070887922677
],
[
1.5201161157981495,
1.8652313369675144,
0.1424331938921462
]
] |
[
[
5.220558297472003,
0,
-2.3451321178241273
],
[
-1.0534591012271797,
5.113164661771195,
-2.3451321180287334
],
[
0,
0,
6.983374909999999
]
] |
[
49,
26,
29,
29,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.531425
| 0
| 0.054027
| 121
| 121
|
[
"Cu",
"Fe",
"In",
"Se"
] |
mp-1215272
|
mp-1215272
|
ZrCuF6
|
# generated using pymatgen
data_ZrCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75589728
_cell_length_b 5.75589728
_cell_length_c 5.75589728
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCuF6
_chemical_formula_sum 'Zr1 Cu1 F6'
_cell_volume 134.84166527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.25020600 0.74979400 0.74979400 1
F F3 1 0.74979400 0.25020600 0.74979400 1
F F4 1 0.25020600 0.25020600 0.74979400 1
F F5 1 0.25020600 0.74979400 0.25020600 1
F F6 1 0.74979400 0.25020600 0.25020600 1
F F7 1 0.74979400 0.74979400 0.25020600 1
|
# generated using pymatgen
data_ZrCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14006800
_cell_length_b 8.14006800
_cell_length_c 8.14006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCuF6
_chemical_formula_sum 'Zr4 Cu4 F24'
_cell_volume 539.36666048
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.00000000 0.74979400 0.00000000 1.0
F F9 1 0.00000000 0.50000000 0.24979400 1.0
F F10 1 0.75020600 0.50000000 0.00000000 1.0
F F11 1 0.00000000 0.50000000 0.75020600 1.0
F F12 1 0.00000000 0.25020600 0.00000000 1.0
F F13 1 0.74979400 0.00000000 0.00000000 1.0
F F14 1 0.00000000 0.24979400 0.50000000 1.0
F F15 1 0.00000000 0.00000000 0.74979400 1.0
F F16 1 0.75020600 0.00000000 0.50000000 1.0
F F17 1 0.00000000 0.00000000 0.25020600 1.0
F F18 1 0.00000000 0.75020600 0.50000000 1.0
F F19 1 0.74979400 0.50000000 0.50000000 1.0
F F20 1 0.50000000 0.74979400 0.50000000 1.0
F F21 1 0.50000000 0.50000000 0.74979400 1.0
F F22 1 0.25020600 0.50000000 0.50000000 1.0
F F23 1 0.50000000 0.50000000 0.25020600 1.0
F F24 1 0.50000000 0.25020600 0.50000000 1.0
F F25 1 0.24979400 0.00000000 0.50000000 1.0
F F26 1 0.50000000 0.24979400 0.00000000 1.0
F F27 1 0.50000000 0.00000000 0.24979400 1.0
F F28 1 0.25020600 0.00000000 0.00000000 1.0
F F29 1 0.50000000 0.00000000 0.75020600 1.0
F F30 1 0.50000000 0.75020600 0.00000000 1.0
F F31 1 0.24979400 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.323168844035835,
2.3498352246455996,
5.755897280000001
],
[
4.153276482262921,
1.1758857444353537,
7.19368588516032
],
[
4.153276482262921,
1.1758857444353537,
4.318108674839681
],
[
1.6629535675816598,
1.1758857444353537,
5.755897280000001
],
[
2.4930612058087473,
3.523784704855845,
7.1936858851603205
],
[
2.4930612058087473,
3.523784704855845,
4.318108674839681
],
[
4.983384120490009,
3.523784704855845,
5.755897280000001
]
] |
[
[
4.984753266053752,
0,
2.8779486400000005
],
[
1.6615844220179175,
4.699670449291198,
2.8779486400000005
],
[
0,
0,
5.75589728
]
] |
[
40,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.170483
| 0
| 0.010929
| 225
| 225
|
[
"Cu",
"F",
"Zr"
] |
mp-1223939
|
mp-1223939
|
InMo6(SeS)4
|
# generated using pymatgen
data_InMo6(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70757600
_cell_length_b 6.74600341
_cell_length_c 6.80200459
_cell_angle_alpha 90.02208892
_cell_angle_beta 90.00893719
_cell_angle_gamma 90.25037456
_symmetry_Int_Tables_number 1
_chemical_formula_structural InMo6(SeS)4
_chemical_formula_sum 'In1 Mo6 Se4 S4'
_cell_volume 307.78318882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00138200 0.99750000 0.00060200 1
Mo Mo1 1 0.76669400 0.44601900 0.58071300 1
Mo Mo2 1 0.44272900 0.58421300 0.76199400 1
Mo Mo3 1 0.58258000 0.76969100 0.44208300 1
Mo Mo4 1 0.22909000 0.55893300 0.41897300 1
Mo Mo5 1 0.55543800 0.42231900 0.23647300 1
Mo Mo6 1 0.41584300 0.22773400 0.55319300 1
Se Se7 1 0.61949600 0.25261400 0.87665900 1
Se Se8 1 0.75142600 0.12441300 0.37429300 1
Se Se9 1 0.12092400 0.37417300 0.74869500 1
Se Se10 1 0.37497700 0.75106500 0.12074400 1
S S11 1 0.75802900 0.75797300 0.75027700 1
S S12 1 0.24039200 0.24699100 0.24807500 1
S S13 1 0.27198000 0.86892700 0.61281600 1
S S14 1 0.86901900 0.61743500 0.27441000 1
|
# generated using pymatgen
data_InMo6(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70757600
_cell_length_b 6.74600341
_cell_length_c 6.80200459
_cell_angle_alpha 90.02208892
_cell_angle_beta 90.00893719
_cell_angle_gamma 90.25037456
_symmetry_Int_Tables_number 1
_chemical_formula_structural InMo6(SeS)4
_chemical_formula_sum 'In1 Mo6 Se4 S4'
_cell_volume 307.78318884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00138200 0.99750000 0.00060200 1.0
Mo Mo1 1 0.76669400 0.44601900 0.58071300 1.0
Mo Mo2 1 0.44272900 0.58421300 0.76199400 1.0
Mo Mo3 1 0.58258000 0.76969100 0.44208300 1.0
Mo Mo4 1 0.22909000 0.55893300 0.41897300 1.0
Mo Mo5 1 0.55543800 0.42231900 0.23647300 1.0
Mo Mo6 1 0.41584300 0.22773400 0.55319300 1.0
Se Se7 1 0.61949600 0.25261400 0.87665900 1.0
Se Se8 1 0.75142600 0.12441300 0.37429300 1.0
Se Se9 1 0.12092400 0.37417300 0.74869500 1.0
Se Se10 1 0.37497700 0.75106500 0.12074400 1.0
S S11 1 0.75802900 0.75797300 0.75027700 1.0
S S12 1 0.24039200 0.24699100 0.24807500 1.0
S S13 1 0.27198000 0.86892700 0.61281600 1.0
S S14 1 0.86901900 0.61743500 0.27441000 1.0
|
[
[
6.727711755575409,
6.729073650992312,
6.7994592055952
],
[
1.5780660822284862,
3.008816742598436,
2.852907980703121
],
[
3.7551597916115482,
3.941064967285384,
1.6198542394879496
],
[
2.8225663730410053,
5.192288147875613,
3.7965190335213084
],
[
5.187414363868722,
3.7705276420752734,
3.9527953848541055
],
[
2.994383078532975,
2.8489380002139564,
5.194147372109963
],
[
3.924990888721527,
1.5362795577294066,
3.039164357549821
],
[
2.559706377823247,
1.704118507540623,
0.8392249235849247
],
[
1.670996597630301,
0.8392824462565478,
4.256125377316821
],
[
5.907499405678002,
2.5241480453260614,
1.7094311422049964
],
[
4.214530173019641,
5.066638297426106,
5.982002736037578
],
[
1.6453834460587882,
5.113239240565007,
1.7003351224410583
],
[
5.102409476094467,
1.6661860953706686,
5.114444907463386
],
[
4.90886487159094,
5.861728100587265,
2.6351255001568714
],
[
0.8967666181701296,
4.165178536040538,
4.936935262202246
]
] |
[
[
6.707575918399594,
0,
-0.0010462704481506635
],
[
0.029479405609064927,
6.745938497235399,
0.002600748732602452
],
[
0,
0,
6.80200459
]
] |
[
49,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.827645
| 0
| 0.048753
| 1
| 1
|
[
"In",
"Mo",
"S",
"Se"
] |
mp-19026
|
mp-19026
|
Na4FeO3
|
# generated using pymatgen
data_Na4FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23089062
_cell_length_b 6.23089062
_cell_length_c 8.35257610
_cell_angle_alpha 68.77606864
_cell_angle_beta 68.77606864
_cell_angle_gamma 55.85570450
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4FeO3
_chemical_formula_sum 'Na8 Fe2 O6'
_cell_volume 244.82064128
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72407000 0.05513200 0.94808800 1
Na Na1 1 0.27146200 0.95334300 0.03381700 1
Na Na2 1 0.45231800 0.13487800 0.62952600 1
Na Na3 1 0.89845200 0.48782400 0.85003100 1
Na Na4 1 0.48782400 0.89845200 0.35003100 1
Na Na5 1 0.13487800 0.45231800 0.12952600 1
Na Na6 1 0.95334300 0.27146200 0.53381700 1
Na Na7 1 0.05513200 0.72407000 0.44808800 1
Fe Fe8 1 0.37201200 0.66816200 0.74511000 1
Fe Fe9 1 0.66816200 0.37201200 0.24511000 1
O O10 1 0.12008600 0.00719900 0.79309900 1
O O11 1 0.68448200 0.68237900 0.61034300 1
O O12 1 0.68237900 0.68448200 0.11034300 1
O O13 1 0.00719900 0.12008600 0.29309900 1
O O14 1 0.36332800 0.34127100 0.34108600 1
O O15 1 0.34127100 0.36332800 0.84108600 1
|
# generated using pymatgen
data_Na4FeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.01045800
_cell_length_b 5.83659200
_cell_length_c 8.35257610
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.18801029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4FeO3
_chemical_formula_sum 'Na16 Fe4 O12'
_cell_volume 489.64128322
_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 0.11039900 0.16553100 0.94808800 1.0
Na Na1 1 0.38759750 0.34094050 0.03381700 1.0
Na Na2 1 0.20640200 0.34128000 0.62952600 1.0
Na Na3 1 0.30686200 0.79468600 0.85003100 1.0
Na Na4 1 0.30686200 0.20531400 0.35003100 1.0
Na Na5 1 0.20640200 0.65872000 0.12952600 1.0
Na Na6 1 0.38759750 0.65905950 0.53381700 1.0
Na Na7 1 0.11039900 0.83446900 0.44808800 1.0
Na Na8 1 0.61039900 0.66553100 0.94808800 1.0
Na Na9 1 0.88759750 0.84094050 0.03381700 1.0
Na Na10 1 0.70640200 0.84128000 0.62952600 1.0
Na Na11 1 0.80686200 0.29468600 0.85003100 1.0
Na Na12 1 0.80686200 0.70531400 0.35003100 1.0
Na Na13 1 0.70640200 0.15872000 0.12952600 1.0
Na Na14 1 0.88759750 0.15905950 0.53381700 1.0
Na Na15 1 0.61039900 0.33446900 0.44808800 1.0
Fe Fe16 1 0.47991300 0.14807500 0.74511000 1.0
Fe Fe17 1 0.47991300 0.85192500 0.24511000 1.0
Fe Fe18 1 0.97991300 0.64807500 0.74511000 1.0
Fe Fe19 1 0.97991300 0.35192500 0.24511000 1.0
O O20 1 0.43635750 0.44355650 0.79309900 1.0
O O21 1 0.31656950 0.99894850 0.61034300 1.0
O O22 1 0.31656950 0.00105150 0.11034300 1.0
O O23 1 0.43635750 0.55644350 0.29309900 1.0
O O24 1 0.14770050 0.48897150 0.34108600 1.0
O O25 1 0.14770050 0.51102850 0.84108600 1.0
O O26 1 0.93635750 0.94355650 0.79309900 1.0
O O27 1 0.81656950 0.49894850 0.61034300 1.0
O O28 1 0.81656950 0.50105150 0.11034300 1.0
O O29 1 0.93635750 0.05644350 0.29309900 1.0
O O30 1 0.64770050 0.98897150 0.34108600 1.0
O O31 1 0.64770050 0.01102850 0.84108600 1.0
|
[
[
0.9661369107326201,
1.1088259726474623,
7.4209298903707275
],
[
1.9899305955599567,
3.8929535134668325,
-1.4661245287243378
],
[
1.9919121185447366,
2.0730613357583083,
4.327014495338867
],
[
-1.198334050360099,
3.082061935511603,
5.715590204301166
],
[
1.198334050360097,
3.082061935511604,
1.5393021543011656
],
[
3.844679883754657,
2.0730613357583083,
0.15072644533886637
],
[
-1.9899305955599578,
3.892953513466831,
2.7101635212756614
],
[
4.8704550915667735,
1.1088259726474623,
3.2446418403707256
],
[
0.8642533607404826,
4.8201523474955525,
4.058537897098242
],
[
-0.8642533607404833,
4.8201523474955525,
-0.11775015290175947
],
[
2.5888583204679123,
4.382689420733112,
4.655863283513929
],
[
-0.0061371764904201605,
3.1795621676647507,
3.669784123791316
],
[
0.006137176490416536,
3.1795621676647516,
-0.5065039262086843
],
[
3.2477336818314844,
4.382689420733112,
0.4795752335139277
],
[
2.853927146252338,
1.483474946086618,
2.182619792681378
],
[
2.9826648560470557,
1.483474946086618,
6.358907842681377
]
] |
[
[
5.836592002299395,
0,
3.5738818567724976e-16
],
[
-2.918296001149696,
5.021902248423727,
-2.2556693408729913
],
[
0,
0,
8.3525761
]
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
26,
26,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.531174
| 1.072
| 0.015301
| 9
| 9
|
[
"Fe",
"Na",
"O"
] |
mp-1178212
|
mp-1178212
|
FeSnO3
|
# generated using pymatgen
data_FeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40807925
_cell_length_b 9.35795655
_cell_length_c 5.73359968
_cell_angle_alpha 72.59211206
_cell_angle_beta 63.06976741
_cell_angle_gamma 89.12547730
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSnO3
_chemical_formula_sum 'Fe4 Sn4 O12'
_cell_volume 244.37629712
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.45977200 0.82046100 0.07594300 1
Fe Fe1 1 0.04026500 0.67953300 0.92403600 1
Fe Fe2 1 0.95815600 0.32000100 0.07700100 1
Fe Fe3 1 0.54188700 0.17984500 0.92316900 1
Sn Sn4 1 0.77605300 0.92476400 0.44871500 1
Sn Sn5 1 0.27501000 0.42472700 0.44997400 1
Sn Sn6 1 0.72396200 0.57517500 0.55120900 1
Sn Sn7 1 0.22493600 0.07529100 0.55010500 1
O O8 1 0.06378500 0.11982900 0.25764600 1
O O9 1 0.56253800 0.61956900 0.25829900 1
O O10 1 0.43626600 0.38021000 0.74236700 1
O O11 1 0.93743100 0.88053600 0.74162400 1
O O12 1 0.02605600 0.48148800 0.25530100 1
O O13 1 0.52762000 0.98188300 0.25325300 1
O O14 1 0.47384700 0.01840400 0.74488100 1
O O15 1 0.97241100 0.51821000 0.74677400 1
O O16 1 0.99062600 0.22133800 0.73909700 1
O O17 1 0.49063600 0.72184500 0.73881000 1
O O18 1 0.50935800 0.27870600 0.26096300 1
O O19 1 0.00937900 0.77818400 0.26083100 1
|
# generated using pymatgen
data_FeSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36828241
_cell_length_b 5.40807925
_cell_length_c 5.68941588
_cell_angle_alpha 91.79967216
_cell_angle_beta 116.39280917
_cell_angle_gamma 119.36712136
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSnO3
_chemical_formula_sum 'Fe2 Sn2 O6'
_cell_volume 122.18814862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28306600 0.64433300 0.92352800 1.0
Fe Fe1 1 0.71693400 0.35566700 0.07647200 1.0
Sn Sn2 1 0.70116450 0.85037850 0.55065550 1.0
Sn Sn3 1 0.29883550 0.14962150 0.44934450 1.0
O O4 1 0.50262950 0.55916700 0.74202750 1.0
O O5 1 0.49737050 0.44083300 0.25797250 1.0
O O6 1 0.78235200 0.23719950 0.74572300 1.0
O O7 1 0.21764800 0.76280050 0.25427700 1.0
O O8 1 0.81786350 0.04882400 0.26104650 1.0
O O9 1 0.18213650 0.95117600 0.73895350 1.0
|
[
[
5.296909969953995,
4.462563000067658,
3.3097754621566775
],
[
5.385013904087107,
0.36685413966577785,
3.2084382309745725
],
[
2.599203746763732,
4.457453584031557,
7.95010599535425
],
[
2.674747334843891,
0.3710411563985751,
7.844579167732976
],
[
2.6282784517476756,
2.6623293189622492,
1.6681778118949944
],
[
5.334406316609997,
2.6562492104656026,
6.386699784612189
],
[
2.646456478856765,
2.1673534331360127,
4.768104794424095
],
[
5.347752545717911,
2.1726849976954226,
9.489081845537637
],
[
6.9710500824670705,
3.5850618450509284,
9.587263583260354
],
[
4.272389723363055,
3.5819083018830895,
4.868430227202172
],
[
3.7107106768197062,
1.2441910979478872,
6.288426074903413
],
[
1.0025965208054903,
1.2477792795308973,
1.566304470591969
],
[
7.181096488478058,
3.5963865904239505,
6.210011056787293
],
[
4.474179779471744,
3.6062770290269137,
1.4894493293318647
],
[
3.5010300918819355,
1.2320501982174923,
9.666776545850585
],
[
0.8002038296556921,
1.2229083035517652,
4.945214151667189
],
[
0.7214439091352185,
1.2599829603657053,
7.734994541783302
],
[
3.425852335095154,
1.2613689739785225,
3.093034224920494
],
[
4.553109010541598,
3.5690430047940787,
8.058031302555323
],
[
7.257059465679013,
3.5696804744696595,
3.4254335383438965
]
] |
[
[
5.407449306601459,
0,
0.08254193368205769
],
[
2.5708960009472386,
4.829315724103229,
1.7153334019189685
],
[
0,
0,
9.357956550000003
]
] |
[
26,
26,
26,
26,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.858815
| 0.8562
| 0
| 2
| 2
|
[
"Fe",
"O",
"Sn"
] |
mp-12787
|
mp-12787
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48573979
_cell_length_b 7.48573979
_cell_length_c 8.93702179
_cell_angle_alpha 53.68457803
_cell_angle_beta 53.68457803
_cell_angle_gamma 39.29954108
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si6 O12'
_cell_volume 246.62545323
_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
Si Si0 1 0.06681600 0.59924900 0.65856700 1
Si Si1 1 0.40075100 0.93318400 0.84143300 1
Si Si2 1 0.93318400 0.40075100 0.34143300 1
Si Si3 1 0.59924900 0.06681600 0.15856700 1
Si Si4 1 0.97934100 0.02065900 0.25000000 1
Si Si5 1 0.02065900 0.97934100 0.75000000 1
O O6 1 0.86159600 0.28074200 0.29818400 1
O O7 1 0.71925800 0.13840400 0.20181600 1
O O8 1 0.13840400 0.71925800 0.70181600 1
O O9 1 0.28074200 0.86159600 0.79818400 1
O O10 1 0.06896700 0.73439900 0.43362800 1
O O11 1 0.26560100 0.93103300 0.06637200 1
O O12 1 0.67898700 0.75406700 0.29983500 1
O O13 1 0.24593300 0.32101300 0.20016500 1
O O14 1 0.32101300 0.24593300 0.70016500 1
O O15 1 0.75406700 0.67898700 0.79983500 1
O O16 1 0.73439900 0.06896700 0.93362800 1
O O17 1 0.93103300 0.26560100 0.56637200 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.09962601
_cell_length_b 5.03445600
_cell_length_c 8.93702179
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.96538493
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si12 O24'
_cell_volume 493.25090678
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.16696750 0.76621650 0.65856700 1.0
Si Si1 1 0.33303250 0.26621650 0.84143300 1.0
Si Si2 1 0.83303250 0.23378350 0.34143300 1.0
Si Si3 1 0.66696750 0.73378350 0.15856700 1.0
Si Si4 1 0.00000000 0.02065900 0.25000000 1.0
Si Si5 1 0.00000000 0.97934100 0.75000000 1.0
Si Si6 1 0.66696750 0.26621650 0.65856700 1.0
Si Si7 1 0.83303250 0.76621650 0.84143300 1.0
Si Si8 1 0.33303250 0.73378350 0.34143300 1.0
Si Si9 1 0.16696750 0.23378350 0.15856700 1.0
Si Si10 1 0.50000000 0.52065900 0.25000000 1.0
Si Si11 1 0.50000000 0.47934100 0.75000000 1.0
O O12 1 0.92883100 0.20957300 0.29818400 1.0
O O13 1 0.07116900 0.20957300 0.20181600 1.0
O O14 1 0.07116900 0.79042700 0.70181600 1.0
O O15 1 0.92883100 0.79042700 0.79818400 1.0
O O16 1 0.09831700 0.83271600 0.43362800 1.0
O O17 1 0.90168300 0.83271600 0.06637200 1.0
O O18 1 0.78347300 0.53754000 0.29983500 1.0
O O19 1 0.71652700 0.03754000 0.20016500 1.0
O O20 1 0.21652700 0.46246000 0.70016500 1.0
O O21 1 0.28347300 0.96246000 0.79983500 1.0
O O22 1 0.09831700 0.16728400 0.93362800 1.0
O O23 1 0.90168300 0.16728400 0.56637200 1.0
O O24 1 0.42883100 0.70957300 0.29818400 1.0
O O25 1 0.57116900 0.70957300 0.20181600 1.0
O O26 1 0.57116900 0.29042700 0.70181600 1.0
O O27 1 0.42883100 0.29042700 0.79818400 1.0
O O28 1 0.59831700 0.33271600 0.43362800 1.0
O O29 1 0.40168300 0.33271600 0.06637200 1.0
O O30 1 0.28347300 0.03754000 0.29983500 1.0
O O31 1 0.21652700 0.53754000 0.20016500 1.0
O O32 1 0.71652700 0.96246000 0.70016500 1.0
O O33 1 0.78347300 0.46246000 0.79983500 1.0
O O34 1 0.59831700 0.66728400 0.93362800 1.0
O O35 1 0.40168300 0.66728400 0.56637200 1.0
|
[
[
4.124534364032417,
4.66352370092932,
7.439128101585941
],
[
5.99211968336794,
5.694215415217701,
9.703372944419078
],
[
2.517313157801441,
2.2416357098353594,
3.9528052372889335
],
[
0.6497278384659189,
1.21094399554698,
1.688560394455798
],
[
1.5209284079316312,
5.17886955807351,
3.5522610187345243
],
[
5.120919113902227,
1.7262898526911699,
7.839672320140351
],
[
2.3934668343897254,
3.8632847768158007,
3.9373448831454008
],
[
2.441046140386295,
6.494454339331218,
3.8032515498269746
],
[
4.248380687444133,
3.04187463394888,
7.454588455729473
],
[
4.200801381447563,
0.410705071433461,
7.588681789047901
],
[
4.932039721192158,
5.268678061369916,
6.164500319091798
],
[
5.815646109133863,
5.089061054777104,
3.6742217532568615
],
[
4.084539280134613,
1.8444440353687634,
4.109038268793774
],
[
1.9649294903304408,
1.6081356700135756,
2.5550770380290735
],
[
2.5573082416992454,
5.060715375395916,
7.282895070081102
],
[
4.676918031503417,
5.297023740751103,
8.8368563008458
],
[
0.8262014126999947,
1.8160983559875743,
7.717711585618014
],
[
1.7098078006417006,
1.6364813493947654,
5.227433019783078
]
] |
[
[
4.744635545573007,
0,
1.6835025342307322
],
[
1.8972119762608513,
6.905159410764679,
2.18074767743763
],
[
0,
0,
7.527683127206512
]
] |
[
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.256814
| 5.7554
| 0.010365
| 15
| 15
|
[
"O",
"Si"
] |
mp-863035
|
mp-863035
|
PuSb3
|
# generated using pymatgen
data_PuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31779528
_cell_length_b 6.31779528
_cell_length_c 5.84677500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999246
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSb3
_chemical_formula_sum 'Pu2 Sb6'
_cell_volume 202.10550544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Pu Pu1 1 0.66666700 0.33333300 0.25000000 1
Sb Sb2 1 0.17264600 0.34529300 0.25000000 1
Sb Sb3 1 0.65470700 0.82735400 0.25000000 1
Sb Sb4 1 0.17264600 0.82735400 0.25000000 1
Sb Sb5 1 0.82735400 0.65470700 0.75000000 1
Sb Sb6 1 0.34529300 0.17264600 0.75000000 1
Sb Sb7 1 0.82735400 0.17264600 0.75000000 1
|
# generated using pymatgen
data_PuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31779528
_cell_length_b 6.31779528
_cell_length_c 5.84677500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSb3
_chemical_formula_sum 'Pu2 Sb6'
_cell_volume 202.10549011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Pu Pu1 1 0.66666667 0.33333333 0.25000000 1.0
Sb Sb2 1 0.17264650 0.34529300 0.25000000 1.0
Sb Sb3 1 0.65470700 0.82735350 0.25000000 1.0
Sb Sb4 1 0.17264650 0.82735350 0.25000000 1.0
Sb Sb5 1 0.82735350 0.65470700 0.75000000 1.0
Sb Sb6 1 0.34529300 0.17264650 0.75000000 1.0
Sb Sb7 1 0.82735350 0.17264650 0.75000000 1.0
|
[
[
1.4616937500000013,
3.647581082728957,
-4.800137206858903e-7
],
[
4.385081250000001,
1.8237905413644793,
3.15889739999314
],
[
4.385081250000002,
4.5267611986802,
-1.522778792050308
],
[
4.385081250000001,
1.8892263221980943,
0.0000029102795736855663
],
[
4.385081250000002,
4.5267611986802,
1.5227839184217724
],
[
1.4616937500000005,
0.944610425413235,
4.681675712029727
],
[
1.461693750000002,
3.5821453018953404,
3.158894009699846
],
[
1.4616937500000005,
0.9446104254132344,
1.6361130015576462
]
] |
[
[
5.846775,
0,
3.5801171445423833e-16
],
[
2.0947522140201235e-15,
5.471371624093435,
-3.1588983600205816
],
[
0,
0,
6.31779528
]
] |
[
94,
94,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.485584
| 0
| 0
| 194
| 194
|
[
"Pu",
"Sb"
] |
mp-1095057
|
mp-1095057
|
VCo3
|
# generated using pymatgen
data_VCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99173671
_cell_length_b 4.99173671
_cell_length_c 4.00930700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000935
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCo3
_chemical_formula_sum 'V2 Co6'
_cell_volume 86.51735683
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.33333300 0.66666700 0.25000000 1
V V1 1 0.66666700 0.33333300 0.75000000 1
Co Co2 1 0.83679900 0.16320100 0.25000000 1
Co Co3 1 0.83679900 0.67359800 0.25000000 1
Co Co4 1 0.32640200 0.16320100 0.25000000 1
Co Co5 1 0.16320100 0.83679900 0.75000000 1
Co Co6 1 0.16320100 0.32640200 0.75000000 1
Co Co7 1 0.67359800 0.83679900 0.75000000 1
|
# generated using pymatgen
data_VCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99173671
_cell_length_b 4.99173671
_cell_length_c 4.00930700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCo3
_chemical_formula_sum 'V2 Co6'
_cell_volume 86.51736513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.33333333 0.66666667 0.25000000 1.0
V V1 1 0.66666667 0.33333333 0.75000000 1.0
Co Co2 1 0.83679900 0.16320100 0.25000000 1.0
Co Co3 1 0.83679900 0.67359800 0.25000000 1.0
Co Co4 1 0.32640200 0.16320100 0.25000000 1.0
Co Co5 1 0.16320100 0.83679900 0.75000000 1.0
Co Co6 1 0.16320100 0.32640200 0.75000000 1.0
Co Co7 1 0.67359800 0.83679900 0.75000000 1.0
|
[
[
3.0069802500000007,
2.881980261711214,
4.703054377799471e-7
],
[
1.0023267500000004,
1.440990130855607,
2.495868590152718
],
[
3.0069802500000002,
0.7055130910372989,
1.221984749344541
],
[
3.0069802500000002,
0.7055130910372983,
3.7697521909184117
],
[
3.006980250000001,
2.9119442104922255,
2.4958688301952034
],
[
1.0023267500000013,
3.6174573015295226,
1.273884311113615
],
[
1.0023267500000017,
3.617457301529523,
-1.2738831304602543
],
[
1.0023267500000004,
1.4110261820745957,
2.3026295270303866e-7
]
] |
[
[
4.009307,
0,
2.4549924921745386e-16
],
[
1.6550789131369275e-15,
4.322970392566821,
-2.4958676495418426
],
[
0,
0,
4.99173671
]
] |
[
23,
23,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.165672
| 0
| 0.006813
| 194
| 194
|
[
"Co",
"V"
] |
mp-753268
|
mp-753268
|
Li6CuF8
|
# generated using pymatgen
data_Li6CuF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83628149
_cell_length_b 5.83628149
_cell_length_c 5.98314077
_cell_angle_alpha 62.57039479
_cell_angle_beta 62.57039479
_cell_angle_gamma 58.72180139
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6CuF8
_chemical_formula_sum 'Li6 Cu1 F8'
_cell_volume 147.85988704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84293700 0.84293700 0.96909600 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.00000000 0.50000000 0.50000000 1
Li Li4 1 0.15706300 0.15706300 0.03090400 1
Li Li5 1 0.50000000 0.00000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
F F7 1 0.25341500 0.74267400 0.76904000 1
F F8 1 0.72049000 0.72049000 0.32231200 1
F F9 1 0.77535500 0.77535500 0.72558500 1
F F10 1 0.74267400 0.25341500 0.76904000 1
F F11 1 0.25732600 0.74658500 0.23096000 1
F F12 1 0.22464500 0.22464500 0.27441500 1
F F13 1 0.27951000 0.27951000 0.67768800 1
F F14 1 0.74658500 0.25732600 0.23096000 1
|
# generated using pymatgen
data_Li6CuF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17320600
_cell_length_b 5.72316400
_cell_length_c 5.98314077
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.90764863
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6CuF8
_chemical_formula_sum 'Li12 Cu2 F16'
_cell_volume 295.71977422
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15706300 0.00000000 0.96909600 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.25000000 0.75000000 0.50000000 1.0
Li Li4 1 0.34293700 0.50000000 0.03090400 1.0
Li Li5 1 0.25000000 0.25000000 0.50000000 1.0
Li Li6 1 0.65706300 0.50000000 0.96909600 1.0
Li Li7 1 0.50000000 0.00000000 0.50000000 1.0
Li Li8 1 0.50000000 0.50000000 0.50000000 1.0
Li Li9 1 0.75000000 0.25000000 0.50000000 1.0
Li Li10 1 0.84293700 0.00000000 0.03090400 1.0
Li Li11 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.00000000 1.0
F F14 1 0.00195550 0.74462950 0.76904000 1.0
F F15 1 0.27951000 0.00000000 0.32231200 1.0
F F16 1 0.22464500 0.00000000 0.72558500 1.0
F F17 1 0.00195550 0.25537050 0.76904000 1.0
F F18 1 0.49804450 0.24462950 0.23096000 1.0
F F19 1 0.27535500 0.50000000 0.27441500 1.0
F F20 1 0.22049000 0.50000000 0.67768800 1.0
F F21 1 0.49804450 0.75537050 0.23096000 1.0
F F22 1 0.50195550 0.24462950 0.76904000 1.0
F F23 1 0.77951000 0.50000000 0.32231200 1.0
F F24 1 0.72464500 0.50000000 0.72558500 1.0
F F25 1 0.50195550 0.75537050 0.76904000 1.0
F F26 1 0.99804450 0.74462950 0.23096000 1.0
F F27 1 0.77535500 0.00000000 0.27441500 1.0
F F28 1 0.72049000 0.00000000 0.67768800 1.0
F F29 1 0.99804450 0.25537050 0.23096000 1.0
|
[
[
2.1717910307409498e-15,
1.3564033148190708,
4.953699836211895
],
[
1.5235772644025224e-15,
4.318023069784325,
0.30303791257802837
],
[
0,
0,
2.991570385
],
[
-1.4307910001166795,
2.159011534892163,
1.6473041487890143
],
[
2.861582000233361,
2.961619754965254,
-1.6590915386338672
],
[
1.4307910001166808,
2.1590115348921626,
1.6473041487890148
],
[
1.5235772644025224e-15,
4.318023069784325,
3.294608297578029
],
[
4.261636748085533,
0.01688778822592649,
4.590759727261157
],
[
1.0265027365002378e-15,
2.4138612564708333,
0.42549464512690965
],
[
9.433783272667327e-16,
1.9400445850233987,
3.1333464410659824
],
[
1.4615272523811875,
0.01688778822592649,
4.590759727261157
],
[
1.4000547478521752,
4.301135281558398,
-1.296151429683129
],
[
2.861582000233361,
2.3779784847609258,
0.1612618565120464
],
[
2.861582000233361,
1.9041618133134923,
2.869113652451119
],
[
-1.4000547478521725,
4.301135281558398,
-1.2961514296831296
]
] |
[
[
5.723164000466721,
0,
3.504427237083465e-16
],
[
-2.8615820002333594,
4.318023069784326,
-2.6885324724219717
],
[
0,
0,
5.98314077
]
] |
[
3,
3,
3,
3,
3,
3,
29,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.842606
| 0.4071
| 0.052738
| 12
| 12
|
[
"Cu",
"F",
"Li"
] |
mp-1227223
|
mp-1227223
|
CaMnV4(CuO6)2
|
# generated using pymatgen
data_CaMnV4(CuO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43806000
_cell_length_b 6.43806000
_cell_length_c 6.43806000
_cell_angle_alpha 110.50823942
_cell_angle_beta 108.98245334
_cell_angle_gamma 108.92797718
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnV4(CuO6)2
_chemical_formula_sum 'Ca1 Mn1 V4 Cu2 O12'
_cell_volume 205.36959020
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
V V2 1 0.00000000 0.50000000 0.00000000 1
V V3 1 0.50000000 0.00000000 0.00000000 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.50000000 0.50000000 0.50000000 1
Cu Cu6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.69409800 0.17624000 0.87033800 1
O O9 1 0.30590200 0.82376000 0.12966200 1
O O10 1 0.30590200 0.17624000 0.48214200 1
O O11 1 0.69409800 0.82376000 0.51785800 1
O O12 1 0.88203500 0.70199500 0.18004000 1
O O13 1 0.11796500 0.29800500 0.81996000 1
O O14 1 0.47804500 0.29800500 0.18004000 1
O O15 1 0.52195500 0.70199500 0.81996000 1
O O16 1 0.18305900 0.87826200 0.69520300 1
O O17 1 0.81694100 0.12173800 0.30479700 1
O O18 1 0.18305900 0.48785600 0.30479700 1
O O19 1 0.81694100 0.51214400 0.69520300 1
|
# generated using pymatgen
data_CaMnV4(CuO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33858599
_cell_length_b 7.47880599
_cell_length_c 7.48378800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMnV4(CuO6)2
_chemical_formula_sum 'Ca2 Mn2 V8 Cu4 O24'
_cell_volume 410.73917950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.50000000 1.0
V V4 1 0.25000000 0.25000000 0.25000000 1.0
V V5 1 0.75000000 0.75000000 0.25000000 1.0
V V6 1 0.75000000 0.25000000 0.25000000 1.0
V V7 1 0.75000000 0.25000000 0.75000000 1.0
V V8 1 0.75000000 0.75000000 0.75000000 1.0
V V9 1 0.25000000 0.25000000 0.75000000 1.0
V V10 1 0.25000000 0.75000000 0.75000000 1.0
V V11 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.82376000 0.69409800 0.00000000 1.0
O O17 1 0.67624000 0.80590200 0.50000000 1.0
O O18 1 0.82376000 0.30590200 0.00000000 1.0
O O19 1 0.67624000 0.19409800 0.50000000 1.0
O O20 1 0.00000000 0.18004000 0.29800500 1.0
O O21 1 0.50000000 0.31996000 0.20199500 1.0
O O22 1 0.00000000 0.18004000 0.70199500 1.0
O O23 1 0.50000000 0.31996000 0.79800500 1.0
O O24 1 0.80479700 0.50000000 0.31694100 1.0
O O25 1 0.69520300 0.00000000 0.18305900 1.0
O O26 1 0.19520300 0.50000000 0.31694100 1.0
O O27 1 0.30479700 0.00000000 0.18305900 1.0
O O28 1 0.32376000 0.19409800 0.50000000 1.0
O O29 1 0.17624000 0.30590200 0.00000000 1.0
O O30 1 0.32376000 0.80590200 0.50000000 1.0
O O31 1 0.17624000 0.69409800 0.00000000 1.0
O O32 1 0.50000000 0.68004000 0.79800500 1.0
O O33 1 0.00000000 0.81996000 0.70199500 1.0
O O34 1 0.50000000 0.68004000 0.20199500 1.0
O O35 1 0.00000000 0.81996000 0.29800500 1.0
O O36 1 0.30479700 0.00000000 0.81694100 1.0
O O37 1 0.19520300 0.50000000 0.68305900 1.0
O O38 1 0.69520300 0.00000000 0.81694100 1.0
O O39 1 0.80479700 0.50000000 0.68305900 1.0
|
[
[
0,
0,
0
],
[
3.043973468601179,
1.2185419484961269e-17,
2.171948502500303
],
[
7.810397099124983e-17,
1.3713078161318957e-16,
3.21903
],
[
4.536143884227625,
2.619873135744364,
3.299710154727488
],
[
1.4921704156264464,
2.619873135744364,
1.1277616522271847
],
[
3.043973468601179,
1.4931620109815083e-16,
-1.0470814974996967
],
[
4.536143884227625,
2.619873135744364,
0.0806801547274878
],
[
1.4921704156264468,
2.6198731357443643,
-2.0912683477728153
],
[
4.751592021318292,
0.9234528828871738,
2.2779599561539485
],
[
-1.767251190065399,
4.316293388601554,
-0.022436651699580368
],
[
2.388275372084086,
0.9234528828871735,
0.5916765144007339
],
[
0.5960654591688077,
4.316293388601555,
1.6638467900536356
],
[
0.1711838289704419,
1.5614705876349988,
2.0783034824490274
],
[
2.8131570022824506,
3.6782756838537303,
0.17721982200534134
],
[
-1.0826420017720824,
3.67827568385373,
3.8355332505653537
],
[
4.066982833024975,
1.5614705876349997,
-1.5800099461109847
],
[
2.642865729058508,
2.6835046144653236,
2.7340987173548843
],
[
0.34147510219438504,
2.5562416570234046,
-0.47857541290051525
],
[
1.4777611624923912,
0.6378762315984949,
4.366986138516072
],
[
1.5065796687605022,
4.601870039890233,
-2.1114628340617023
]
] |
[
[
6.087946937202358,
0,
-2.094162994999394
],
[
-3.1036061059494653,
5.239746271488728,
-2.088373700546237
],
[
0,
0,
6.43806
]
] |
[
20,
25,
23,
23,
23,
23,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.224869
| 0
| 0.053631
| 71
| 71
|
[
"Ca",
"Cu",
"Mn",
"O",
"V"
] |
mp-18889
|
mp-18889
|
VAg3O4
|
# generated using pymatgen
data_VAg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84125592
_cell_length_b 5.84125592
_cell_length_c 10.29693533
_cell_angle_alpha 66.47177400
_cell_angle_beta 66.47177400
_cell_angle_gamma 51.79740414
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAg3O4
_chemical_formula_sum 'V2 Ag6 O8'
_cell_volume 247.41426750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44808300 0.55191700 0.75000000 1
V V1 1 0.55191700 0.44808300 0.25000000 1
Ag Ag2 1 0.78483300 0.69929400 0.90262500 1
Ag Ag3 1 0.69929400 0.78483300 0.40262500 1
Ag Ag4 1 0.21516700 0.30070600 0.09737500 1
Ag Ag5 1 0.30070600 0.21516700 0.59737500 1
Ag Ag6 1 0.00000000 0.00000000 0.00000000 1
Ag Ag7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.63367700 0.13520600 0.20652200 1
O O9 1 0.86479400 0.36632300 0.29347800 1
O O10 1 0.36632300 0.86479400 0.79347800 1
O O11 1 0.13520600 0.63367700 0.70652200 1
O O12 1 0.55528600 0.25104300 0.89711000 1
O O13 1 0.44471400 0.74895700 0.10289000 1
O O14 1 0.74895700 0.44471400 0.60289000 1
O O15 1 0.25104300 0.55528600 0.39711000 1
|
# generated using pymatgen
data_VAg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50921000
_cell_length_b 5.10270400
_cell_length_c 10.29693533
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.34464576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAg3O4
_chemical_formula_sum 'V4 Ag12 O16'
_cell_volume 494.82853481
_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 0.50000000 0.05191700 0.75000000 1.0
V V1 1 0.50000000 0.94808300 0.25000000 1.0
V V2 1 0.00000000 0.55191700 0.75000000 1.0
V V3 1 0.00000000 0.44808300 0.25000000 1.0
Ag Ag4 1 0.75793650 0.45723050 0.90262500 1.0
Ag Ag5 1 0.25793650 0.04276950 0.40262500 1.0
Ag Ag6 1 0.24206350 0.54276950 0.09737500 1.0
Ag Ag7 1 0.74206350 0.95723050 0.59737500 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag9 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag10 1 0.25793650 0.95723050 0.90262500 1.0
Ag Ag11 1 0.75793650 0.54276950 0.40262500 1.0
Ag Ag12 1 0.74206350 0.04276950 0.09737500 1.0
Ag Ag13 1 0.24206350 0.45723050 0.59737500 1.0
Ag Ag14 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.11555850 0.25076450 0.20652200 1.0
O O17 1 0.38444150 0.75076450 0.29347800 1.0
O O18 1 0.88444150 0.74923550 0.79347800 1.0
O O19 1 0.61555850 0.24923550 0.70652200 1.0
O O20 1 0.59683550 0.84787850 0.89711000 1.0
O O21 1 0.40316450 0.15212150 0.10289000 1.0
O O22 1 0.40316450 0.84787850 0.60289000 1.0
O O23 1 0.59683550 0.15212150 0.39711000 1.0
O O24 1 0.61555850 0.75076450 0.20652200 1.0
O O25 1 0.88444150 0.25076450 0.29347800 1.0
O O26 1 0.38444150 0.24923550 0.79347800 1.0
O O27 1 0.11555850 0.74923550 0.70652200 1.0
O O28 1 0.09683550 0.34787850 0.89711000 1.0
O O29 1 0.90316450 0.65212150 0.10289000 1.0
O O30 1 0.90316450 0.34787850 0.60289000 1.0
O O31 1 0.09683550 0.65212150 0.39711000 1.0
|
[
[
3.303986059809967,
1.310045077755869,
8.210584022688675
],
[
3.971283606046935,
3.9301352332676105,
3.7972762944792895
],
[
4.884815938301476,
3.2135300953745274,
10.258008731691753
],
[
4.127522928642408,
0.5934399398627872,
5.048290268747401
],
[
2.3904537275554265,
2.026650215648953,
1.749851585476211
],
[
3.1477467372144945,
4.646740371160694,
6.959570048420562
],
[
0,
0,
0
],
[
1.178070377555382,
2.62009015551174,
5.325741604414549
],
[
0.7230450253782914,
0.1288822347496221,
2.191537334904478
],
[
2.92211115565469,
2.491207920762117,
3.8144667242781534
],
[
6.55222464047861,
5.111298076273857,
9.816322982263484
],
[
4.353158510202212,
2.7489723902613634,
8.19339359288981
],
[
1.9336523376168464,
1.5540331132174348,
9.26351967146459
],
[
5.341617328240056,
3.686147197806046,
2.7443406457033723
],
[
2.666936413492537,
1.0660570422943054,
6.604142072673159
],
[
4.608333252364365,
4.174123268729174,
5.403718244494804
]
] |
[
[
4.919128910746139,
0,
1.3563771083388643
],
[
2.356140755110764,
5.24018031102348,
1.0532719368724222
],
[
0,
0,
9.598211271956677
]
] |
[
23,
23,
47,
47,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.245944
| 0.9686
| 0
| 15
| 15
|
[
"Ag",
"O",
"V"
] |
mp-1190037
|
mp-1190037
|
Nb3FeSe6
|
# generated using pymatgen
data_Nb3FeSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05617664
_cell_length_b 6.05617664
_cell_length_c 12.64023500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000695
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3FeSe6
_chemical_formula_sum 'Nb6 Fe2 Se12'
_cell_volume 401.49747308
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Nb Nb2 1 0.33333300 0.66666700 0.00108100 1
Nb Nb3 1 0.66666700 0.33333300 0.99891900 1
Nb Nb4 1 0.66666700 0.33333300 0.50108100 1
Nb Nb5 1 0.33333300 0.66666700 0.49891900 1
Fe Fe6 1 0.33333300 0.66666700 0.25000000 1
Fe Fe7 1 0.66666700 0.33333300 0.75000000 1
Se Se8 1 0.33295100 0.32911600 0.36679500 1
Se Se9 1 0.67088400 0.00383500 0.36679500 1
Se Se10 1 0.99616500 0.66704900 0.36679500 1
Se Se11 1 0.32911600 0.33295100 0.63320500 1
Se Se12 1 0.00383500 0.67088400 0.63320500 1
Se Se13 1 0.66704900 0.99616500 0.63320500 1
Se Se14 1 0.66704900 0.67088400 0.86679500 1
Se Se15 1 0.32911600 0.99616500 0.86679500 1
Se Se16 1 0.00383500 0.33295100 0.86679500 1
Se Se17 1 0.67088400 0.66704900 0.13320500 1
Se Se18 1 0.99616500 0.32911600 0.13320500 1
Se Se19 1 0.33295100 0.00383500 0.13320500 1
|
# generated using pymatgen
data_Nb3FeSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05617664
_cell_length_b 6.05617664
_cell_length_c 12.64023500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3FeSe6
_chemical_formula_sum 'Nb6 Fe2 Se12'
_cell_volume 401.49750174
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb2 1 0.33333333 0.66666667 0.00108100 1.0
Nb Nb3 1 0.66666667 0.33333333 0.99891900 1.0
Nb Nb4 1 0.66666667 0.33333333 0.50108100 1.0
Nb Nb5 1 0.33333333 0.66666667 0.49891900 1.0
Fe Fe6 1 0.33333333 0.66666667 0.25000000 1.0
Fe Fe7 1 0.66666667 0.33333333 0.75000000 1.0
Se Se8 1 0.33295100 0.32911600 0.36679500 1.0
Se Se9 1 0.67088400 0.00383500 0.36679500 1.0
Se Se10 1 0.99616500 0.66704900 0.36679500 1.0
Se Se11 1 0.32911600 0.33295100 0.63320500 1.0
Se Se12 1 0.00383500 0.67088400 0.63320500 1.0
Se Se13 1 0.66704900 0.99616500 0.63320500 1.0
Se Se14 1 0.66704900 0.67088400 0.86679500 1.0
Se Se15 1 0.32911600 0.99616500 0.86679500 1.0
Se Se16 1 0.00383500 0.33295100 0.86679500 1.0
Se Se17 1 0.67088400 0.66704900 0.13320500 1.0
Se Se18 1 0.99616500 0.32911600 0.13320500 1.0
Se Se19 1 0.33295100 0.00383500 0.13320500 1.0
|
[
[
0,
0,
6.3201175
],
[
0,
0,
0
],
[
3.0280880019016996,
1.748267667900004,
12.626570905965002
],
[
-1.7044209008537057e-15,
3.496535335800008,
0.013664094035000802
],
[
-1.7044209008537057e-15,
3.496535335800008,
6.3064534059650015
],
[
3.0280880019016996,
1.748267667900004,
6.333781594035002
],
[
3.0280880019016996,
1.748267667900004,
9.480176250000001
],
[
-1.7044209008537057e-15,
3.496535335800008,
3.160058750000001
],
[
1.0232908627466453,
5.224689184180822,
8.003860003175003
],
[
0.9849794933465846,
1.7462624048849225,
8.003860003175001
],
[
-2.0082703560932367,
3.5186544183342785,
8.003860003175001
],
[
4.051378864648346,
0.020113819519189613,
4.636374996825001
],
[
4.013067495248286,
3.498540598815089,
4.636374996825002
],
[
1.019817645808465,
1.7261485853657326,
4.636374996825
],
[
2.004797139155052,
0.02011381951918979,
1.6837425031750008
],
[
2.043108508555112,
3.498540598815089,
1.6837425031750017
],
[
5.036358357994934,
1.7261485853657326,
1.6837425031750035
],
[
-1.0232908627466493,
5.224689184180821,
10.956492496825001
],
[
-0.9849794933465893,
1.746262404884923,
10.956492496825
],
[
2.0082703560932327,
3.5186544183342785,
10.956492496825001
]
] |
[
[
6.056176003803399,
0,
1.7155750360275228e-15
],
[
-3.028088001901701,
5.244803003700011,
3.7083386686234864e-16
],
[
0,
0,
12.640235
]
] |
[
41,
41,
41,
41,
41,
41,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.037375
| 0
| 0.014319
| 182
| 182
|
[
"Fe",
"Nb",
"Se"
] |
mp-1226509
|
mp-1226509
|
CeZnCuP2
|
# generated using pymatgen
data_CeZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00393438
_cell_length_b 4.00393438
_cell_length_c 6.65384100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000631
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnCuP2
_chemical_formula_sum 'Ce1 Zn1 Cu1 P2'
_cell_volume 92.37978045
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.99013500 1
Zn Zn1 1 0.00000000 0.00000000 0.37273500 1
Cu Cu2 1 0.66666700 0.33333300 0.63909700 1
P P3 1 0.66666700 0.33333300 0.26160200 1
P P4 1 0.00000000 0.00000000 0.73643200 1
|
# generated using pymatgen
data_CeZnCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00393438
_cell_length_b 4.00393438
_cell_length_c 6.65384100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnCuP2
_chemical_formula_sum 'Ce1 Zn1 Cu1 P2'
_cell_volume 92.37978624
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.99013500 1.0
Zn Zn1 1 0.00000000 0.00000000 0.37273500 1.0
Cu Cu2 1 0.66666667 0.33333333 0.63909700 1.0
P P3 1 0.66666667 0.33333333 0.26160200 1.0
P P4 1 0.00000000 0.00000000 0.73643200 1.0
|
[
[
2.0019669990611417,
1.1558363328014964,
0.06564014146500166
],
[
0,
0,
4.1737215748650005
],
[
7.386928113187073e-17,
2.3116726656029933,
2.401391178423
],
[
7.386928113187073e-17,
2.3116726656029933,
4.913182886718
],
[
0,
0,
1.753739564688
]
] |
[
[
4.0039339981222835,
0,
1.1342221904988495e-15
],
[
-2.0019669990611417,
3.46750899840449,
2.451702711231521e-16
],
[
0,
0,
6.653841
]
] |
[
58,
30,
29,
15,
15
] |
[
1,
1,
1
] | -0.735688
| 0
| 0
| 156
| 156
|
[
"Ce",
"Cu",
"P",
"Zn"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.