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-1187580
|
mp-1187580
|
TmCo2Sn
|
# generated using pymatgen
data_TmCo2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51132571
_cell_length_b 4.51132571
_cell_length_c 4.51132571
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo2Sn
_chemical_formula_sum 'Tm1 Co2 Sn1'
_cell_volume 64.92284638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TmCo2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37997800
_cell_length_b 6.37997800
_cell_length_c 6.37997800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCo2Sn
_chemical_formula_sum 'Tm4 Co8 Sn4'
_cell_volume 259.69138593
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Co Co4 1 0.75000000 0.25000000 0.25000000 1.0
Co Co5 1 0.75000000 0.25000000 0.75000000 1.0
Co Co6 1 0.75000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.75000000 0.25000000 1.0
Co Co8 1 0.25000000 0.25000000 0.75000000 1.0
Co Co9 1 0.25000000 0.25000000 0.25000000 1.0
Co Co10 1 0.25000000 0.75000000 0.25000000 1.0
Co Co11 1 0.25000000 0.75000000 0.75000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.3023075565352902,
0.9208705044165874,
2.2556628549999997
],
[
3.9069226696058696,
2.7626115132497597,
6.766988565000001
],
[
2.60461511307058,
1.8417410088331732,
4.511325710000001
]
] |
[
[
3.9069226696058696,
0,
2.2556628550000006
],
[
1.30230755653529,
3.6834820176663463,
2.2556628550000006
],
[
0,
0,
4.51132571
]
] |
[
69,
27,
27,
50
] |
[
1,
1,
1
] | -0.313003
| 0
| 0.051956
| 225
| 225
|
[
"Co",
"Sn",
"Tm"
] |
mp-9122
|
mp-9122
|
CaP3
|
# generated using pymatgen
data_CaP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60947200
_cell_length_b 5.63901620
_cell_length_c 5.69460509
_cell_angle_alpha 70.07614778
_cell_angle_beta 79.62722193
_cell_angle_gamma 74.68433967
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaP3
_chemical_formula_sum 'Ca2 P6'
_cell_volume 162.52798718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67571300 0.64283900 0.64789800 1
Ca Ca1 1 0.32428700 0.35716100 0.35210200 1
P P2 1 0.59892800 0.80001400 0.10156600 1
P P3 1 0.40107200 0.19998600 0.89843400 1
P P4 1 0.00483000 0.19942700 0.99948300 1
P P5 1 0.99517000 0.80057300 0.00051700 1
P P6 1 0.12711200 0.82234500 0.60578100 1
P P7 1 0.87288800 0.17765500 0.39421900 1
|
# generated using pymatgen
data_CaP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60947200
_cell_length_b 5.63901620
_cell_length_c 5.69460509
_cell_angle_alpha 70.07614778
_cell_angle_beta 79.62722193
_cell_angle_gamma 74.68433967
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaP3
_chemical_formula_sum 'Ca2 P6'
_cell_volume 162.52798719
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67571300 0.64283900 0.64789800 1.0
Ca Ca1 1 0.32428700 0.35716100 0.35210200 1.0
P P2 1 0.59892800 0.80001400 0.10156600 1.0
P P3 1 0.40107200 0.19998600 0.89843400 1.0
P P4 1 0.00483000 0.19942700 0.99948300 1.0
P P5 1 0.99517000 0.80057300 0.00051700 1.0
P P6 1 0.12711200 0.82234500 0.60578100 1.0
P P7 1 0.87288800 0.17765500 0.39421900 1.0
|
[
[
4.475734297227316,
3.3250718516229627,
5.607278191731605
],
[
2.204542156200687,
1.8474081186696962,
3.0189355074848057
],
[
4.234762937024865,
4.138056390953711,
2.72061020890398
],
[
2.4455135164031385,
1.0344235793389476,
5.90560349031243
],
[
0.25848072813431616,
1.031532163035554,
6.0797607693710125
],
[
6.421795725293688,
4.140947807257104,
2.546452929845398
],
[
1.6573373021719953,
4.253563041170317,
5.158294954880096
],
[
5.022939151256008,
0.9189169291223424,
3.4679187443363153
]
] |
[
[
5.517797109634117,
0,
1.009995631523912
],
[
1.1624793437938863,
5.172479970292659,
1.9216129776924986
],
[
0,
0,
5.69460509
]
] |
[
20,
20,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.624377
| 0.0631
| 0
| 2
| 2
|
[
"Ca",
"P"
] |
mp-974253
|
mp-974253
|
HoErZn2
|
# generated using pymatgen
data_HoErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01121060
_cell_length_b 5.01121060
_cell_length_c 5.01121060
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErZn2
_chemical_formula_sum 'Ho1 Er1 Zn2'
_cell_volume 88.98421371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1
Zn Zn3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_HoErZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08692199
_cell_length_b 7.08692199
_cell_length_c 7.08692199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoErZn2
_chemical_formula_sum 'Ho4 Er4 Zn8'
_cell_volume 355.93685401
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.893223788875906,
2.04581816060439,
5.0112106
],
[
1.446611894437953,
1.022909080302195,
2.5056053000000005
],
[
4.339835683313859,
3.068727240906584,
7.516815899999999
]
] |
[
[
4.33983568331386,
0,
2.5056052999999996
],
[
1.4466118944379518,
4.091636321208778,
2.5056053
],
[
0,
0,
5.011210599999999
]
] |
[
67,
68,
30,
30
] |
[
1,
1,
1
] | -0.352037
| 0
| 0.000308
| 225
| 225
|
[
"Ho",
"Er",
"Zn"
] |
mp-1218686
|
mp-1218686
|
Sr2TiMnO6
|
# generated using pymatgen
data_Sr2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50591241
_cell_length_b 5.50591241
_cell_length_c 9.53652003
_cell_angle_alpha 73.22134512
_cell_angle_beta 73.22134512
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TiMnO6
_chemical_formula_sum 'Sr4 Ti2 Mn2 O12'
_cell_volume 236.04939511
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62500000 0.62500000 0.12500000 1
Sr Sr1 1 0.12500000 0.12500000 0.62500000 1
Sr Sr2 1 0.87500000 0.87500000 0.37500000 1
Sr Sr3 1 0.37500000 0.37500000 0.87500000 1
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1
Ti Ti5 1 0.50000000 0.50000000 0.50000000 1
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1
Mn Mn7 1 0.25000000 0.25000000 0.25000000 1
O O8 1 0.37373000 0.37373000 0.37373000 1
O O9 1 0.87373000 0.87373000 0.87373000 1
O O10 1 0.12627000 0.12627000 0.12627000 1
O O11 1 0.62627000 0.62627000 0.62627000 1
O O12 1 0.12627000 0.62119000 0.12627000 1
O O13 1 0.62627000 0.12119000 0.62627000 1
O O14 1 0.37373000 0.87881000 0.37373000 1
O O15 1 0.87373000 0.37881000 0.87373000 1
O O16 1 0.62119000 0.12627000 0.12627000 1
O O17 1 0.12119000 0.62627000 0.62627000 1
O O18 1 0.87881000 0.37373000 0.37373000 1
O O19 1 0.37881000 0.87373000 0.87373000 1
|
# generated using pymatgen
data_Sr2TiMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78653600
_cell_length_b 7.78653600
_cell_length_c 7.78653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TiMnO6
_chemical_formula_sum 'Sr8 Ti4 Mn4 O24'
_cell_volume 472.09879054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti8 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti9 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti10 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn12 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn13 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn14 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.50000000 0.00000000 0.24746000 1.0
O O17 1 0.50000000 0.00000000 0.75254000 1.0
O O18 1 0.50000000 0.24746000 0.00000000 1.0
O O19 1 0.50000000 0.75254000 0.00000000 1.0
O O20 1 0.74746000 0.00000000 0.00000000 1.0
O O21 1 0.25254000 0.00000000 0.00000000 1.0
O O22 1 0.50000000 0.50000000 0.74746000 1.0
O O23 1 0.50000000 0.50000000 0.25254000 1.0
O O24 1 0.50000000 0.74746000 0.50000000 1.0
O O25 1 0.50000000 0.25254000 0.50000000 1.0
O O26 1 0.74746000 0.50000000 0.50000000 1.0
O O27 1 0.25254000 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.00000000 0.74746000 1.0
O O29 1 0.00000000 0.00000000 0.25254000 1.0
O O30 1 0.00000000 0.24746000 0.50000000 1.0
O O31 1 0.00000000 0.75254000 0.50000000 1.0
O O32 1 0.24746000 0.00000000 0.50000000 1.0
O O33 1 0.75254000 0.00000000 0.50000000 1.0
O O34 1 0.00000000 0.50000000 0.24746000 1.0
O O35 1 0.00000000 0.50000000 0.75254000 1.0
O O36 1 0.00000000 0.74746000 0.00000000 1.0
O O37 1 0.00000000 0.25254000 0.00000000 1.0
O O38 1 0.24746000 0.50000000 0.00000000 1.0
O O39 1 0.75254000 0.50000000 0.00000000 1.0
|
[
[
2.8753689787159913,
1.7607967050082052,
9.536520030701732
],
[
6.709194283670646,
4.108525645019146,
6.357680021637375
],
[
0.958456326238663,
0.5869322350027345,
6.357680020233911
],
[
4.792281631193318,
2.934661175013675,
3.1788400111695534
],
[
0,
0,
0
],
[
3.833825304954655,
2.3477289400109402,
6.357680020935643
],
[
1.916912652477327,
1.173864470005469,
3.178840010467821
],
[
5.750737957431983,
3.5215934100164104,
9.536520031403464
],
[
4.8020195474679035,
2.940624406521303,
7.96324853342273
],
[
0.968194242513249,
0.5928954665103628,
1.6055685124870873
],
[
6.699456367396062,
4.102562413511517,
11.109791529384198
],
[
2.8656310624414063,
1.7548334735005775,
4.752111508448555
],
[
4.090480740004733,
4.102562413511517,
10.32315578004653
],
[
5.528165229342748,
1.7548334735005775,
5.55489576504653
],
[
2.139485380566562,
2.940624406521303,
7.160464276824754
],
[
3.577169869904577,
0.5928954665103628,
2.3922042618247543
],
[
5.513558354931074,
1.7786863995310884,
10.32315578004653
],
[
4.075873865593059,
4.126415339542029,
5.55489576504653
],
[
3.5917767443162507,
0.5690425404798513,
7.160464276824754
],
[
2.154092254978236,
2.9167714804907914,
2.3922042618247557
]
] |
[
[
5.27150979429267,
0,
1.5894200059356427
],
[
2.39614081561664,
4.6954578800218805,
1.5894200059356427
],
[
0,
0,
9.53652003
]
] |
[
38,
38,
38,
38,
22,
22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.028484
| 0.9952
| 0
| 225
| 225
|
[
"Mn",
"O",
"Sr",
"Ti"
] |
mp-1188017
|
mp-1188017
|
ZrScTc2
|
# generated using pymatgen
data_ZrScTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62859230
_cell_length_b 4.62859230
_cell_length_c 4.62859230
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrScTc2
_chemical_formula_sum 'Zr1 Sc1 Tc2'
_cell_volume 70.11836596
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Tc Tc2 1 0.25000000 0.25000000 0.25000000 1
Tc Tc3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ZrScTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54581801
_cell_length_b 6.54581801
_cell_length_c 6.54581801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrScTc2
_chemical_formula_sum 'Zr4 Sc4 Tc8'
_cell_volume 280.47346451
_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
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.25000000 0.75000000 1.0
Tc Tc9 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc10 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc11 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc12 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc13 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc14 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.672319010374029,
1.889614893729199,
4.628592299999999
],
[
4.008478515561044,
2.8344223405937994,
6.942888450000001
],
[
1.3361595051870143,
0.944807446864599,
2.3142961499999997
]
] |
[
[
4.008478515561044,
0,
2.3142961500000006
],
[
1.3361595051870148,
3.7792297874583998,
2.3142961500000006
],
[
0,
0,
4.6285923
]
] |
[
40,
21,
43,
43
] |
[
1,
1,
1
] | -0.223832
| 0
| 0.015362
| 225
| 225
|
[
"Sc",
"Tc",
"Zr"
] |
mp-978507
|
mp-978507
|
SmTh3
|
# generated using pymatgen
data_SmTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05395500
_cell_length_b 5.05395500
_cell_length_c 5.05395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTh3
_chemical_formula_sum 'Sm1 Th3'
_cell_volume 129.09044920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Th Th1 1 0.00000000 0.50000000 0.50000000 1
Th Th2 1 0.50000000 0.00000000 0.50000000 1
Th Th3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_SmTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05395500
_cell_length_b 5.05395500
_cell_length_c 5.05395500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTh3
_chemical_formula_sum 'Sm1 Th3'
_cell_volume 129.09044920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
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
|
[
[
0,
0,
0
],
[
-1.5473274534461904e-16,
2.5269775,
2.5269775
],
[
2.5269775,
0,
2.5269775
],
[
2.5269775,
2.5269775,
3.094654906892381e-16
]
] |
[
[
5.053955,
0,
3.094654906892381e-16
],
[
-3.094654906892381e-16,
5.053955,
3.094654906892381e-16
],
[
0,
0,
5.053955
]
] |
[
62,
90,
90,
90
] |
[
1,
1,
1
] | 0.042965
| 0
| 0.042965
| 221
| 221
|
[
"Sm",
"Th"
] |
mp-1106137
|
mp-1106137
|
Eu7Au3
|
# generated using pymatgen
data_Eu7Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82958772
_cell_length_b 10.82958772
_cell_length_c 6.81095500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999830
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu7Au3
_chemical_formula_sum 'Eu14 Au6'
_cell_volume 691.77123141
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.66666700 0.33333300 0.53849700 1
Eu Eu1 1 0.33333300 0.66666700 0.03849700 1
Eu Eu2 1 0.87461900 0.74923700 0.74837800 1
Eu Eu3 1 0.25076300 0.12538100 0.74837800 1
Eu Eu4 1 0.87461900 0.12538100 0.74837800 1
Eu Eu5 1 0.12538100 0.25076300 0.24837800 1
Eu Eu6 1 0.74923700 0.87461900 0.24837800 1
Eu Eu7 1 0.12538100 0.87461900 0.24837800 1
Eu Eu8 1 0.46013300 0.92026500 0.54421200 1
Eu Eu9 1 0.07973500 0.53986700 0.54421200 1
Eu Eu10 1 0.46013300 0.53986700 0.54421200 1
Eu Eu11 1 0.53986700 0.07973500 0.04421200 1
Eu Eu12 1 0.92026500 0.46013300 0.04421200 1
Eu Eu13 1 0.53986700 0.46013300 0.04421200 1
Au Au14 1 0.18889400 0.37778800 0.80872800 1
Au Au15 1 0.62221200 0.81110600 0.80872800 1
Au Au16 1 0.18889400 0.81110600 0.80872800 1
Au Au17 1 0.81110600 0.62221200 0.30872800 1
Au Au18 1 0.37778800 0.18889400 0.30872800 1
Au Au19 1 0.81110600 0.18889400 0.30872800 1
|
# generated using pymatgen
data_Eu7Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82958772
_cell_length_b 10.82958772
_cell_length_c 6.81095500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu7Au3
_chemical_formula_sum 'Eu14 Au6'
_cell_volume 691.77121928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.66666667 0.33333333 0.53849700 1.0
Eu Eu1 1 0.33333333 0.66666667 0.03849700 1.0
Eu Eu2 1 0.87461850 0.74923700 0.74837800 1.0
Eu Eu3 1 0.25076300 0.12538150 0.74837800 1.0
Eu Eu4 1 0.87461850 0.12538150 0.74837800 1.0
Eu Eu5 1 0.12538150 0.25076300 0.24837800 1.0
Eu Eu6 1 0.74923700 0.87461850 0.24837800 1.0
Eu Eu7 1 0.12538150 0.87461850 0.24837800 1.0
Eu Eu8 1 0.46013250 0.92026500 0.54421200 1.0
Eu Eu9 1 0.07973500 0.53986750 0.54421200 1.0
Eu Eu10 1 0.46013250 0.53986750 0.54421200 1.0
Eu Eu11 1 0.53986750 0.07973500 0.04421200 1.0
Eu Eu12 1 0.92026500 0.46013250 0.04421200 1.0
Eu Eu13 1 0.53986750 0.46013250 0.04421200 1.0
Au Au14 1 0.18889400 0.37778800 0.80872800 1.0
Au Au15 1 0.62221200 0.81110600 0.80872800 1.0
Au Au16 1 0.18889400 0.81110600 0.80872800 1.0
Au Au17 1 0.81110600 0.62221200 0.30872800 1.0
Au Au18 1 0.37778800 0.18889400 0.30872800 1.0
Au Au19 1 0.81110600 0.18889400 0.30872800 1.0
|
[
[
3.1432761653650014,
3.1262327462307207,
5.414793767242809
],
[
6.548753665365003,
6.252465492461441,
-1.8551438257481378e-7
],
[
1.7137861190100006,
1.1759105638654606,
8.79284004864033
],
[
1.7137861190100028,
7.026867732262998,
5.414788236714781
],
[
1.7137861190100006,
1.1759105638654614,
2.0367367719920124
],
[
5.119263619010003,
8.2027876748267,
-3.378046466911904
],
[
5.119263619010001,
2.351830506429161,
0.00000534501364641693
],
[
5.119263619010003,
8.2027876748267,
3.378056809736415
],
[
3.1043515575400016,
5.0632496820280215,
2.05977118973278
],
[
3.104351557540003,
8.630887734630042,
-0.000005670877448794124
],
[
3.1043515575400016,
5.0632496820280215,
-2.0597823197797793
],
[
6.509829057540001,
4.31544855666414,
3.355022391995647
],
[
6.509829057539999,
0.7478105040621195,
5.414799252605876
],
[
6.509829057540001,
4.3154485566641405,
7.474575901508206
],
[
1.3027449847600028,
7.607118413592644,
-2.3463278715352223
],
[
1.3027449847600021,
3.5431596501990343,
-1.0512766046657836e-7
],
[
1.3027449847600028,
7.607118413592644,
2.3463274201197373
],
[
4.708222484760001,
1.7715798250995172,
7.761121453263649
],
[
4.708222484760003,
5.835538588493127,
5.414793686856088
],
[
4.708222484760001,
1.7715798250995172,
3.0684661616086895
]
] |
[
[
6.810955,
0,
4.17050711994333e-16
],
[
3.590699051333812e-15,
9.378698238692161,
-5.414794138271573
],
[
0,
0,
10.82958772
]
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.532078
| 0
| 0
| 186
| 186
|
[
"Au",
"Eu"
] |
mp-643013
|
mp-643013
|
ZrP2(HO3)2
|
# generated using pymatgen
data_ZrP2(HO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51709575
_cell_length_b 5.51709575
_cell_length_c 5.62376600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999698
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrP2(HO3)2
_chemical_formula_sum 'Zr1 P2 H2 O6'
_cell_volume 148.24461581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 0.66666700 0.33333300 0.70827700 1
P P2 1 0.33333300 0.66666700 0.29172300 1
H H3 1 0.66666700 0.33333300 0.45858600 1
H H4 1 0.33333300 0.66666700 0.54141400 1
O O5 1 0.35988100 0.16314600 0.78677500 1
O O6 1 0.80326500 0.64011900 0.78677500 1
O O7 1 0.83685400 0.19673500 0.78677500 1
O O8 1 0.64011900 0.83685400 0.21322500 1
O O9 1 0.19673500 0.35988100 0.21322500 1
O O10 1 0.16314600 0.80326500 0.21322500 1
|
# generated using pymatgen
data_ZrP2(HO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51709575
_cell_length_b 5.51709575
_cell_length_c 5.62376600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrP2(HO3)2
_chemical_formula_sum 'Zr1 P2 H2 O6'
_cell_volume 148.24461141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
P P1 1 0.66666667 0.33333333 0.70827700 1.0
P P2 1 0.33333333 0.66666667 0.29172300 1.0
H H3 1 0.66666667 0.33333333 0.45858600 1.0
H H4 1 0.33333333 0.66666667 0.54141400 1.0
O O5 1 0.35988100 0.16314600 0.78677500 1.0
O O6 1 0.80326500 0.64011900 0.78677500 1.0
O O7 1 0.83685400 0.19673500 0.78677500 1.0
O O8 1 0.64011900 0.83685400 0.21322500 1.0
O O9 1 0.19673500 0.35988100 0.21322500 1.0
O O10 1 0.16314600 0.80326500 0.21322500 1.0
|
[
[
0,
0,
0
],
[
-1.166366855018824e-15,
3.1852966679407246,
1.6405818888180004
],
[
2.7585480009202166,
1.592648333970362,
3.9831841111820014
],
[
-1.166366855018824e-15,
3.1852966679407246,
3.044785645124001
],
[
2.7585480009202166,
1.592648333970362,
2.5789803548760015
],
[
1.3157529156429169,
3.8379559919601087,
1.199127505350002
],
[
-1.2230960468400105,
3.998442386629301,
1.1991275053500012
],
[
-0.09265686880291009,
1.7194916252327632,
1.199127505350001
],
[
1.4427950852772977,
0.9399890099509778,
4.424638494650001
],
[
3.9816440477602257,
0.779502615281786,
4.424638494650001
],
[
2.8512048697231247,
3.0584533766783224,
4.424638494650002
]
] |
[
[
5.517096001840433,
0,
1.562866100024256e-15
],
[
-2.7585480009202183,
4.777945001911086,
3.378246825413483e-16
],
[
0,
0,
5.623766
]
] |
[
40,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.52991
| 4.1314
| 0.003428
| 147
| 147
|
[
"H",
"O",
"P",
"Zr"
] |
mp-1186155
|
mp-1186155
|
NaCeHg2
|
# generated using pymatgen
data_NaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35114512
_cell_length_b 5.35114512
_cell_length_c 5.35114512
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeHg2
_chemical_formula_sum 'Na1 Ce1 Hg2'
_cell_volume 108.34907014
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56766200
_cell_length_b 7.56766200
_cell_length_c 7.56766200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeHg2
_chemical_formula_sum 'Na4 Ce4 Hg8'
_cell_volume 433.39628106
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0894850755047507,
2.184595847264043,
5.35114512
],
[
4.634227613257127,
3.276893770896064,
8.026717679999999
],
[
1.5447425377523758,
1.0922979236320216,
2.6755725600000004
]
] |
[
[
4.634227613257127,
0,
2.67557256
],
[
1.5447425377523758,
4.369191694528085,
2.67557256
],
[
0,
0,
5.351145119999999
]
] |
[
11,
58,
80,
80
] |
[
1,
1,
1
] | -0.279043
| 0
| 0.007801
| 225
| 225
|
[
"Ce",
"Hg",
"Na"
] |
mp-1519895
|
mp-1519895
|
CaEuTiNbO6
|
# generated using pymatgen
data_CaEuTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65348504
_cell_length_b 5.65348504
_cell_length_c 5.65348504
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuTiNbO6
_chemical_formula_sum 'Ca1 Eu1 Ti1 Nb1 O6'
_cell_volume 127.77142675
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.74702838 0.25297162 0.25297162 1
O O5 1 0.25297162 0.74702838 0.74702838 1
O O6 1 0.74702838 0.25297162 0.74702838 1
O O7 1 0.25297162 0.74702838 0.25297162 1
O O8 1 0.74702838 0.74702838 0.25297162 1
O O9 1 0.25297162 0.25297162 0.74702838 1
|
# generated using pymatgen
data_CaEuTiNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99523522
_cell_length_b 7.99523522
_cell_length_c 7.99523522
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuTiNbO6
_chemical_formula_sum 'Ca4 Eu4 Ti4 Nb4 O24'
_cell_volume 511.08570667
_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 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca2 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca3 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti8 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti9 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti10 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.25297162 1.0
O O17 1 0.00000000 0.00000000 0.74702838 1.0
O O18 1 0.00000000 0.75297162 0.50000000 1.0
O O19 1 0.00000000 0.24702838 0.50000000 1.0
O O20 1 0.74702838 0.00000000 0.00000000 1.0
O O21 1 0.75297162 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75297162 1.0
O O23 1 0.00000000 0.50000000 0.24702838 1.0
O O24 1 0.00000000 0.25297162 0.00000000 1.0
O O25 1 0.00000000 0.74702838 0.00000000 1.0
O O26 1 0.74702838 0.50000000 0.50000000 1.0
O O27 1 0.75297162 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75297162 1.0
O O29 1 0.50000000 0.00000000 0.24702838 1.0
O O30 1 0.50000000 0.75297162 0.00000000 1.0
O O31 1 0.50000000 0.24702838 0.00000000 1.0
O O32 1 0.24702838 0.00000000 0.50000000 1.0
O O33 1 0.25297162 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25297162 1.0
O O35 1 0.50000000 0.50000000 0.74702838 1.0
O O36 1 0.50000000 0.25297162 0.50000000 1.0
O O37 1 0.50000000 0.74702838 0.50000000 1.0
O O38 1 0.24702838 0.50000000 0.00000000 1.0
O O39 1 0.25297162 0.50000000 0.50000000 1.0
|
[
[
4.896061664555282,
3.4620384041145367,
8.48022756
],
[
1.6320205548517592,
1.1540128013715139,
2.8267425200000003
],
[
3.264041109703521,
2.308025602743025,
5.65348504
],
[
0,
0,
0
],
[
2.4577303221200575,
3.448321254031291,
4.256913789214564
],
[
4.070351897286986,
1.16772995145476,
7.0500562907854345
],
[
4.070351897286986,
1.16772995145476,
4.256913789214565
],
[
2.4577303221200575,
3.448321254031291,
7.0500562907854345
],
[
4.876662684870448,
3.448321254031291,
5.65348504
],
[
1.6514195345365954,
1.1677299514547586,
5.65348504
]
] |
[
[
4.896061664555283,
0,
2.8267425199999994
],
[
1.6320205548517597,
4.616051205486047,
2.82674252
],
[
0,
0,
5.653485039999999
]
] |
[
20,
63,
22,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.316488
| 0
| 0.070349
| 216
| 216
|
[
"Ca",
"Eu",
"Nb",
"O",
"Ti"
] |
mp-38327
|
mp-38327
|
Ca(TbS2)2
|
# generated using pymatgen
data_Ca(TbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27587104
_cell_length_b 7.27587104
_cell_length_c 7.27587104
_cell_angle_alpha 109.52387352
_cell_angle_beta 109.52387352
_cell_angle_gamma 109.36596612
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(TbS2)2
_chemical_formula_sum 'Ca2 Tb4 S8'
_cell_volume 296.50497825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1
Tb Tb2 1 0.24743500 0.62500000 0.12243500 1
Tb Tb3 1 0.37500000 0.49743500 0.62243500 1
Tb Tb4 1 0.50256500 0.12500000 0.87756500 1
Tb Tb5 1 0.87500000 0.75256500 0.37756500 1
S S6 1 0.13120600 0.73614600 0.75061300 1
S S7 1 0.61879400 0.86940700 0.10494000 1
S S8 1 0.26385400 0.01446600 0.39506000 1
S S9 1 0.61940700 0.86879400 0.60494000 1
S S10 1 0.48614600 0.38120600 0.25061300 1
S S11 1 0.76446600 0.51385400 0.89506000 1
S S12 1 0.98553400 0.38059300 0.24938700 1
S S13 1 0.13059300 0.23553400 0.74938700 1
|
# generated using pymatgen
data_Ca(TbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39599200
_cell_length_b 8.39599200
_cell_length_c 8.41236200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(TbS2)2
_chemical_formula_sum 'Ca4 Tb8 S16'
_cell_volume 593.00995564
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.25000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.75000000 1.0
Tb Tb4 1 0.75000000 0.37243500 0.87500000 1.0
Tb Tb5 1 0.62756500 0.75000000 0.12500000 1.0
Tb Tb6 1 0.75000000 0.12756500 0.37500000 1.0
Tb Tb7 1 0.87243500 0.75000000 0.62500000 1.0
Tb Tb8 1 0.25000000 0.87243500 0.37500000 1.0
Tb Tb9 1 0.12756500 0.25000000 0.62500000 1.0
Tb Tb10 1 0.25000000 0.62756500 0.87500000 1.0
Tb Tb11 1 0.37243500 0.25000000 0.12500000 1.0
S S12 1 0.32222350 0.57283650 0.19163050 1.0
S S13 1 0.82222350 0.42716350 0.55836950 1.0
S S14 1 0.92716350 0.82222350 0.30836950 1.0
S S15 1 0.57283650 0.67777650 0.80836950 1.0
S S16 1 0.92716350 0.67777650 0.94163050 1.0
S S17 1 0.67777650 0.07283650 0.05836950 1.0
S S18 1 0.17777650 0.92716350 0.69163050 1.0
S S19 1 0.57283650 0.82222350 0.44163050 1.0
S S20 1 0.82222350 0.07283650 0.69163050 1.0
S S21 1 0.32222350 0.92716350 0.05836950 1.0
S S22 1 0.42716350 0.32222350 0.80836950 1.0
S S23 1 0.07283650 0.17777650 0.30836950 1.0
S S24 1 0.42716350 0.17777650 0.44163050 1.0
S S25 1 0.17777650 0.57283650 0.55836950 1.0
S S26 1 0.67777650 0.42716350 0.19163050 1.0
S S27 1 0.07283650 0.32222350 0.94163050 1.0
|
[
[
0.8521816596184404,
4.456981567104206,
-1.206342313770616
],
[
0,
0,
0
],
[
4.291391646908324,
2.9865639216956335,
-2.4369280612376474
],
[
-0.41684962475023524,
5.199811828288241,
2.4463823509711005
],
[
-0.010447314935659476,
1.4704176454085716,
3.6527246649304748
],
[
2.9800732815657107,
2.228490783552103,
1.201007458565687
],
[
-1.6755631471585726,
5.856669886363879,
-0.21504246770113675
],
[
3.511615092283962,
4.542953770212602,
-0.2821041564964314
],
[
2.020458396995102,
3.6809081660716636,
3.355833775964559
],
[
1.8026790206346694,
1.567989885875617,
-1.491961675179159
],
[
4.690295753233424,
0.7760674583904529,
-0.4235763271709644
],
[
-1.4062017852527307,
3.6772712691129072,
4.577559774570123
],
[
4.696597153758293,
0.7797102979912998,
3.2143664687010203
],
[
0.04845549308213439,
2.8889976238706776,
0.9912974337712196
]
] |
[
[
6.857525344708447,
0,
-2.431593205073114
],
[
-3.4354413503143766,
5.942642089472275,
-2.412684628312079
],
[
0,
0,
7.27587104
]
] |
[
20,
20,
65,
65,
65,
65,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.359802
| 2.3188
| 0.022973
| 122
| 122
|
[
"Ca",
"S",
"Tb"
] |
mp-871
|
mp-871
|
FeSi
|
# generated using pymatgen
data_FeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44822100
_cell_length_b 4.44822100
_cell_length_c 4.44822100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSi
_chemical_formula_sum 'Fe4 Si4'
_cell_volume 88.01548130
_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 0.86368400 0.63631600 0.36368400 1
Fe Fe1 1 0.63631600 0.36368400 0.86368400 1
Fe Fe2 1 0.36368400 0.86368400 0.63631600 1
Fe Fe3 1 0.13631600 0.13631600 0.13631600 1
Si Si4 1 0.15918700 0.34081300 0.65918700 1
Si Si5 1 0.34081300 0.65918700 0.15918700 1
Si Si6 1 0.65918700 0.15918700 0.34081300 1
Si Si7 1 0.84081300 0.84081300 0.84081300 1
|
# generated using pymatgen
data_FeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44822100
_cell_length_b 4.44822100
_cell_length_c 4.44822100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSi
_chemical_formula_sum 'Fe4 Si4'
_cell_volume 88.01548130
_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 0.86368400 0.63631600 0.36368400 1.0
Fe Fe1 1 0.63631600 0.36368400 0.86368400 1.0
Fe Fe2 1 0.36368400 0.86368400 0.63631600 1.0
Fe Fe3 1 0.13631600 0.13631600 0.13631600 1.0
Si Si4 1 0.15918700 0.34081300 0.65918700 1.0
Si Si5 1 0.34081300 0.65918700 0.15918700 1.0
Si Si6 1 0.65918700 0.15918700 0.34081300 1.0
Si Si7 1 0.84081300 0.84081300 0.84081300 1.0
|
[
[
3.841857306164,
2.8304741938360003,
1.6177468061640006
],
[
2.8304741938360003,
1.6177468061640001,
3.8418573061640005
],
[
1.617746806164,
3.841857306164,
2.8304741938360003
],
[
0.606363693836,
0.606363693836,
0.6063636938360001
],
[
0.7080989563269999,
1.516011543673,
2.932209456327
],
[
1.5160115436729997,
2.932209456327,
0.7080989563270003
],
[
2.932209456327,
0.708098956327,
1.5160115436730002
],
[
3.740122043673,
3.7401220436730003,
3.7401220436730007
]
] |
[
[
4.448221,
0,
2.7237498047750196e-16
],
[
-2.7237498047750196e-16,
4.448221,
2.7237498047750196e-16
],
[
0,
0,
4.448221
]
] |
[
26,
26,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.475988
| 0.1664
| 0
| 198
| 198
|
[
"Fe",
"Si"
] |
mp-20928
|
mp-20928
|
Sb2Ru
|
# generated using pymatgen
data_Sb2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22278400
_cell_length_b 6.02679500
_cell_length_c 6.74306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Ru
_chemical_formula_sum 'Sb4 Ru2'
_cell_volume 130.97094595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.50000000 0.68264800 0.14231300 1
Sb Sb1 1 0.50000000 0.31735200 0.85768700 1
Sb Sb2 1 0.00000000 0.18264800 0.35768700 1
Sb Sb3 1 0.00000000 0.81735200 0.64231300 1
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sb2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22278400
_cell_length_b 6.02679500
_cell_length_c 6.74306500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Ru
_chemical_formula_sum 'Sb4 Ru2'
_cell_volume 130.97094595
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.50000000 0.68264800 0.14231300 1.0
Sb Sb1 1 0.50000000 0.31735200 0.85768700 1.0
Sb Sb2 1 0.00000000 0.18264800 0.35768700 1.0
Sb Sb3 1 0.00000000 0.81735200 0.64231300 1.0
Ru Ru4 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.6113919999999997,
4.1141795531600005,
0.9596258093450003
],
[
1.6113919999999997,
1.91261544684,
5.783439190655
],
[
-6.740346089806228e-17,
1.10078205316,
2.411906690655
],
[
-3.0163129939530133e-16,
4.926012946839999,
4.331158309345001
],
[
1.6113919999999997,
3.0133975,
3.3715325000000003
],
[
0,
0,
0
]
] |
[
[
3.222784,
0,
1.9733860549716516e-16
],
[
-3.690347602933636e-16,
6.026795,
3.690347602933636e-16
],
[
0,
0,
6.743065
]
] |
[
51,
51,
51,
51,
44,
44
] |
[
1,
1,
1
] | -0.381808
| 0.0892
| 0
| 58
| 58
|
[
"Sb",
"Ru"
] |
mp-849316
|
mp-849316
|
Co3OF5
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71915300
_cell_length_b 5.69472028
_cell_length_c 7.90528300
_cell_angle_alpha 87.35846921
_cell_angle_beta 88.53203279
_cell_angle_gamma 88.27782488
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 212.06451625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.00000000 1
Co Co1 1 0.48429300 0.17968700 0.33699100 1
Co Co2 1 0.51570700 0.82031300 0.66300900 1
Co Co3 1 0.97140800 0.34958800 0.67683400 1
Co Co4 1 0.02859200 0.65041200 0.32316600 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.70119400 0.53137700 0.76998300 1
O O7 1 0.29880600 0.46862300 0.23001700 1
F F8 1 0.80630900 0.36951000 0.43605500 1
F F9 1 0.80588600 0.03606400 0.76399200 1
F F10 1 0.80436100 0.70408800 0.10505900 1
F F11 1 0.69536400 0.20091700 0.10353800 1
F F12 1 0.70570900 0.86419200 0.42712400 1
F F13 1 0.29429100 0.13580800 0.57287600 1
F F14 1 0.30463600 0.79908300 0.89646200 1
F F15 1 0.19411400 0.96393600 0.23600800 1
F F16 1 0.19563900 0.29591200 0.89494100 1
F F17 1 0.19369100 0.63049000 0.56394500 1
|
# generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71915300
_cell_length_b 5.69472028
_cell_length_c 7.90528300
_cell_angle_alpha 87.35846921
_cell_angle_beta 88.53203279
_cell_angle_gamma 88.27782488
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3OF5
_chemical_formula_sum 'Co6 O2 F10'
_cell_volume 212.06451601
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.00000000 1.0
Co Co1 1 0.48429300 0.17968700 0.33699100 1.0
Co Co2 1 0.51570700 0.82031300 0.66300900 1.0
Co Co3 1 0.97140800 0.34958800 0.67683400 1.0
Co Co4 1 0.02859200 0.65041200 0.32316600 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.70119400 0.53137700 0.76998300 1.0
O O7 1 0.29880600 0.46862300 0.23001700 1.0
F F8 1 0.80630900 0.36951000 0.43605500 1.0
F F9 1 0.80588600 0.03606400 0.76399200 1.0
F F10 1 0.80436100 0.70408800 0.10505900 1.0
F F11 1 0.69536400 0.20091700 0.10353800 1.0
F F12 1 0.70570900 0.86419200 0.42712400 1.0
F F13 1 0.29429100 0.13580800 0.57287600 1.0
F F14 1 0.30463600 0.79908300 0.89646200 1.0
F F15 1 0.19411400 0.96393600 0.23600800 1.0
F F16 1 0.19563900 0.29591200 0.89494100 1.0
F F17 1 0.19369100 0.63049000 0.56394500 1.0
|
[
[
2.441039317300954,
2.843145513137288,
0.1916742797385691
],
[
2.3142566059428784,
1.0217525756381998,
2.7697174817244967
],
[
2.567822028659029,
4.6645384506363765,
5.518914077752641
],
[
4.64021674401278,
1.9878591072932765,
5.559753632480911
],
[
0.24186189058912777,
3.6984319189812993,
2.7288779269962276
],
[
0,
0,
0
],
[
3.395353689590711,
3.0215642666687055,
6.311166244929641
],
[
1.4867249450111966,
2.6647267596058706,
1.977465314547497
],
[
3.8646216694733417,
2.1011413971187185,
3.641596354043819
],
[
3.8077827777142006,
0.2050703995715663,
6.146466095565063
],
[
3.9104613067643594,
4.003649276107614,
1.1125548053319974
],
[
3.3134978326560276,
1.1424725341260091,
0.9552948689091219
],
[
3.471393234327425,
4.914047214578278,
3.6886629671582973
],
[
1.4106854002744829,
0.7722438116962977,
4.599968592318842
],
[
1.5685808019458798,
4.543818492148567,
7.333336690568016
],
[
1.074295856887707,
5.48122062670301,
2.1421654639120753
],
[
0.9716173278375483,
1.6826417501669624,
7.17607675414514
],
[
1.017456965128566,
3.5851496291558576,
4.647035205433319
]
] |
[
[
4.7176041914051785,
0,
0.12089553608506802
],
[
0.164474443196729,
5.686291026274576,
0.26245302339207016
],
[
0,
0,
7.905283
]
] |
[
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.084663
| 0.9054
| 0.055159
| 2
| 2
|
[
"Co",
"F",
"O"
] |
mp-16645
|
mp-16645
|
SmMgPt
|
# generated using pymatgen
data_SmMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50064378
_cell_length_b 7.50064378
_cell_length_c 4.12723500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999810
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgPt
_chemical_formula_sum 'Sm3 Mg3 Pt3'
_cell_volume 201.08835403
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.58967500 0.58967500 0.00000000 1
Sm Sm1 1 0.41032500 0.00000000 0.00000000 1
Sm Sm2 1 0.00000000 0.41032500 0.00000000 1
Mg Mg3 1 0.00000000 0.75723700 0.50000000 1
Mg Mg4 1 0.24276300 0.24276300 0.50000000 1
Mg Mg5 1 0.75723700 0.00000000 0.50000000 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.33333300 0.66666700 0.50000000 1
Pt Pt8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_SmMgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50064378
_cell_length_b 7.50064378
_cell_length_c 4.12723500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgPt
_chemical_formula_sum 'Sm3 Mg3 Pt3'
_cell_volume 201.08834993
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.58967500 0.58967500 0.00000000 1.0
Sm Sm1 1 0.41032500 0.00000000 0.00000000 1.0
Sm Sm2 1 0.00000000 0.41032500 0.00000000 1.0
Mg Mg3 1 0.00000000 0.75723700 0.50000000 1.0
Mg Mg4 1 0.24276300 0.24276300 0.50000000 1.0
Mg Mg5 1 0.75723700 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.33333333 0.66666667 0.50000000 1.0
Pt Pt8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
1.0204544009763817e-15,
2.6653678730184183,
5.961792862098805
],
[
1.4664874158185528e-15,
3.8303803095647,
2.21147093346553
],
[
2.4869418167949345e-15,
6.495748182583118,
-0.6726204463786637
],
[
2.0636175000000025,
6.495748182583117,
1.9294428886286974
],
[
2.0636175000000017,
4.918820866534692,
4.660761119867796
],
[
2.0636175000000003,
1.5769273160484252,
0.910439340689179
],
[
0,
0,
0
],
[
2.0636175000000017,
4.330498788388745,
-1.4360477576526113e-7
],
[
2.0636175000000008,
2.1652493941943725,
3.750321818197611
]
] |
[
[
4.127235,
0,
2.527202566039463e-16
],
[
2.4869418167949345e-15,
6.495748182583118,
-3.750322105407164
],
[
0,
0,
7.50064378
]
] |
[
62,
62,
62,
12,
12,
12,
78,
78,
78
] |
[
1,
1,
1
] | -0.918532
| 0
| 0
| 189
| 189
|
[
"Sm",
"Mg",
"Pt"
] |
mp-972884
|
mp-972884
|
Sc2AlCu
|
# generated using pymatgen
data_Sc2AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72390039
_cell_length_b 4.72390039
_cell_length_c 4.72390039
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AlCu
_chemical_formula_sum 'Sc2 Al1 Cu1'
_cell_volume 74.53962377
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2AlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68060400
_cell_length_b 6.68060400
_cell_length_c 6.68060400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AlCu
_chemical_formula_sum 'Sc8 Al4 Cu4'
_cell_volume 298.15849494
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.00000000 0.50000000 0.00000000 1.0
Al Al9 1 0.00000000 0.00000000 0.50000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.0910177426872165,
2.8927863878086124,
7.085850584999999
],
[
1.3636725808957386,
0.9642621292695371,
2.361950195
],
[
2.727345161791478,
1.9285242585390743,
4.72390039
],
[
0,
0,
0
]
] |
[
[
4.091017742687217,
0,
2.3619501949999995
],
[
1.3636725808957377,
3.8570485170781503,
2.361950195
],
[
0,
0,
4.723900389999999
]
] |
[
21,
21,
13,
29
] |
[
1,
1,
1
] | -0.342765
| 0
| 0.021007
| 225
| 225
|
[
"Sc",
"Al",
"Cu"
] |
mp-1222764
|
mp-1222764
|
LaTaTiO6
|
# generated using pymatgen
data_LaTaTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20205708
_cell_length_b 7.20205708
_cell_length_c 5.30810462
_cell_angle_alpha 70.68647880
_cell_angle_beta 70.68647880
_cell_angle_gamma 76.46908648
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTaTiO6
_chemical_formula_sum 'La2 Ta2 Ti2 O12'
_cell_volume 242.80097006
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19462800 0.80537200 0.50000000 1
La La1 1 0.80466200 0.19533800 0.00000000 1
Ta Ta2 1 0.34682700 0.18395000 0.70048400 1
Ta Ta3 1 0.81605000 0.65317300 0.29951600 1
Ti Ti4 1 0.65301000 0.81757700 0.79902800 1
Ti Ti5 1 0.18242300 0.34699000 0.20097200 1
O O6 1 0.11243700 0.59721900 0.28111600 1
O O7 1 0.40278100 0.88756300 0.71888400 1
O O8 1 0.88926000 0.39719000 0.21938300 1
O O9 1 0.60281000 0.11074000 0.78061700 1
O O10 1 0.90141900 0.81560300 0.89623600 1
O O11 1 0.18439700 0.09858100 0.10376400 1
O O12 1 0.09761900 0.18516800 0.60211100 1
O O13 1 0.81483200 0.90238100 0.39788900 1
O O14 1 0.55993600 0.72296100 0.20587900 1
O O15 1 0.27703900 0.44006400 0.79412100 1
O O16 1 0.43839900 0.27852900 0.29008200 1
O O17 1 0.72147100 0.56160100 0.70991800 1
|
# generated using pymatgen
data_LaTaTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31420000
_cell_length_b 8.91444800
_cell_length_c 5.30810462
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.90162858
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTaTiO6
_chemical_formula_sum 'La4 Ta4 Ti4 O24'
_cell_volume 485.60193961
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.80537200 0.50000000 1.0
La La1 1 0.00000000 0.19533800 0.00000000 1.0
La La2 1 0.50000000 0.30537200 0.50000000 1.0
La La3 1 0.50000000 0.69533800 0.00000000 1.0
Ta Ta4 1 0.76538850 0.41856150 0.29951600 1.0
Ta Ta5 1 0.23461150 0.41856150 0.70048400 1.0
Ta Ta6 1 0.26538850 0.91856150 0.29951600 1.0
Ta Ta7 1 0.73461150 0.91856150 0.70048400 1.0
Ti Ti8 1 0.23529350 0.58228350 0.20097200 1.0
Ti Ti9 1 0.76470650 0.58228350 0.79902800 1.0
Ti Ti10 1 0.73529350 0.08228350 0.20097200 1.0
Ti Ti11 1 0.26470650 0.08228350 0.79902800 1.0
O O12 1 0.85482800 0.74239100 0.71888400 1.0
O O13 1 0.14517200 0.74239100 0.28111600 1.0
O O14 1 0.14322500 0.25396500 0.78061700 1.0
O O15 1 0.85677500 0.25396500 0.21938300 1.0
O O16 1 0.35851100 0.45709200 0.10376400 1.0
O O17 1 0.64148900 0.45709200 0.89623600 1.0
O O18 1 0.64139350 0.54377450 0.39788900 1.0
O O19 1 0.35860650 0.54377450 0.60211100 1.0
O O20 1 0.14144850 0.58151250 0.79412100 1.0
O O21 1 0.85855150 0.58151250 0.20587900 1.0
O O22 1 0.85846400 0.42006500 0.70991800 1.0
O O23 1 0.14153600 0.42006500 0.29008200 1.0
O O24 1 0.35482800 0.24239100 0.71888400 1.0
O O25 1 0.64517200 0.24239100 0.28111600 1.0
O O26 1 0.64322500 0.75396500 0.78061700 1.0
O O27 1 0.35677500 0.75396500 0.21938300 1.0
O O28 1 0.85851100 0.95709200 0.10376400 1.0
O O29 1 0.14148900 0.95709200 0.89623600 1.0
O O30 1 0.14139350 0.04377450 0.39788900 1.0
O O31 1 0.85860650 0.04377450 0.60211100 1.0
O O32 1 0.64144850 0.08151250 0.79412100 1.0
O O33 1 0.35855150 0.08151250 0.20587900 1.0
O O34 1 0.35846400 0.92006500 0.70991800 1.0
O O35 1 0.64153600 0.92006500 0.29008200 1.0
|
[
[
2.8810003095415286,
1.309830797758187,
7.006089546088941
],
[
1.5558018058624472,
5.415310589358661,
2.7627432331886923
],
[
3.078209800939849,
5.491950914105718,
6.6051130083263425
],
[
4.179575320024883,
2.334117835532803,
3.1390051868736633
],
[
1.3594572347769562,
1.2276921286733755,
3.1592602741348714
],
[
5.265219865032529,
4.394704817621683,
8.39136386176481
],
[
4.379934125245421,
2.7106837585128547,
8.33305510869482
],
[
1.6256121155645806,
0.7566919734444025,
4.984192632466055
],
[
5.075931228597935,
4.056862852192964,
3.1837710607137315
],
[
2.818343578567062,
5.984648330221986,
4.744191974713161
],
[
0.8763221198766653,
1.2409769900231027,
1.2028736762934455
],
[
6.232466723195527,
6.066477423003813,
8.966389442301882
],
[
3.568642558141031,
5.483753871996312,
8.57057321801705
],
[
3.204947679711403,
0.6569680243662603,
2.5551432251449198
],
[
4.513704595574298,
1.8644502043905824,
5.0303434318821605
],
[
2.11395393791124,
3.7683242779740205,
6.511773502295825
],
[
4.951202318454824,
4.855441845414823,
6.506730962506957
],
[
2.3007688134931183,
2.9503900358961257,
3.2539768277495607
]
] |
[
[
5.009380030882307,
0,
1.7555871846943198
],
[
1.9334848742235213,
6.7299196300541855,
1.6850650425839082
],
[
0,
0,
7.20205708
]
] |
[
57,
57,
73,
73,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.645022
| 3.4001
| 0.009943
| 5
| 5
|
[
"La",
"O",
"Ta",
"Ti"
] |
mp-1173305
|
mp-1173305
|
ScPaO4
|
# generated using pymatgen
data_ScPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45181491
_cell_length_b 6.45181491
_cell_length_c 6.45181491
_cell_angle_alpha 132.04738618
_cell_angle_beta 132.04738618
_cell_angle_gamma 70.15419585
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPaO4
_chemical_formula_sum 'Sc2 Pa2 O8'
_cell_volume 145.17099188
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Sc Sc1 1 0.75000000 0.25000000 0.50000000 1
Pa Pa2 1 0.50000000 0.50000000 0.00000000 1
Pa Pa3 1 0.25000000 0.75000000 0.50000000 1
O O4 1 0.37500000 0.37318500 0.49818500 1
O O5 1 0.87500000 0.87681500 0.50181500 1
O O6 1 0.12318500 0.12500000 0.49818500 1
O O7 1 0.62681500 0.12500000 0.00181500 1
O O8 1 0.87500000 0.37318500 0.99818500 1
O O9 1 0.62681500 0.62500000 0.50181500 1
O O10 1 0.12318500 0.62500000 0.99818500 1
O O11 1 0.37500000 0.87681500 0.00181500 1
|
# generated using pymatgen
data_ScPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24350400
_cell_length_b 5.24350400
_cell_length_c 10.56006601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPaO4
_chemical_formula_sum 'Sc4 Pa4 O16'
_cell_volume 290.34198437
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.00000000 0.75000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.00000000 0.50000000 0.25000000 1.0
Pa Pa4 1 0.50000000 0.50000000 0.00000000 1.0
Pa Pa5 1 0.00000000 0.50000000 0.75000000 1.0
Pa Pa6 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa7 1 0.50000000 0.00000000 0.25000000 1.0
O O8 1 0.25000000 0.24818500 0.87500000 1.0
O O9 1 0.75000000 0.75181500 0.87500000 1.0
O O10 1 0.74818500 0.75000000 0.62500000 1.0
O O11 1 0.25181500 0.75000000 0.62500000 1.0
O O12 1 0.75000000 0.24818500 0.87500000 1.0
O O13 1 0.25181500 0.25000000 0.62500000 1.0
O O14 1 0.74818500 0.25000000 0.62500000 1.0
O O15 1 0.25000000 0.75181500 0.87500000 1.0
O O16 1 0.75000000 0.74818500 0.37500000 1.0
O O17 1 0.25000000 0.25181500 0.37500000 1.0
O O18 1 0.24818500 0.25000000 0.12500000 1.0
O O19 1 0.75181500 0.25000000 0.12500000 1.0
O O20 1 0.25000000 0.74818500 0.37500000 1.0
O O21 1 0.75181500 0.75000000 0.12500000 1.0
O O22 1 0.24818500 0.75000000 0.12500000 1.0
O O23 1 0.75000000 0.25181500 0.37500000 1.0
|
[
[
0,
0,
0
],
[
3.3563923748713878,
1.1741032034771384,
1.0951632682066044
],
[
1.9217239643402186,
2.348206406954277,
-2.130744187060476
],
[
0.4870555538090492,
3.5223096104314155,
1.095163267672443
],
[
0.9657666275591534,
4.117885201427229,
-1.054343807293162
],
[
3.838543283291393,
1.7526308159584638,
-1.0466092053580298
],
[
-0.002071212601510941,
2.9352580086928466,
3.244670342636107
],
[
2.410850730750779,
2.9352580086928466,
2.1715636479758595
],
[
3.361297020260432,
4.117885201427229,
-2.11971590055632
],
[
2.8846571591118386,
0.5870516017385694,
3.236935741773179
],
[
0.47173521575954885,
0.5870516017385699,
4.310042436433426
],
[
1.4430128905901147,
1.7526308159584638,
0.018762887905127913
]
] |
[
[
4.791060785402557,
0,
-2.1307441865263157
],
[
-0.9476128567221198,
4.696412813908554,
-2.1307441875946393
],
[
0,
0,
6.451814910000001
]
] |
[
21,
21,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.049626
| 2.6627
| 0.0004
| 141
| 141
|
[
"O",
"Pa",
"Sc"
] |
mp-23221
|
mp-23221
|
PrBr3
|
# generated using pymatgen
data_PrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07021011
_cell_length_b 8.07021011
_cell_length_c 4.45335300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000090
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBr3
_chemical_formula_sum 'Pr2 Br6'
_cell_volume 251.18137454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.75000000 1
Pr Pr1 1 0.33333300 0.66666700 0.25000000 1
Br Br2 1 0.61226400 0.69934400 0.75000000 1
Br Br3 1 0.91292000 0.61226400 0.25000000 1
Br Br4 1 0.38773600 0.30065600 0.25000000 1
Br Br5 1 0.08708000 0.38773600 0.75000000 1
Br Br6 1 0.30065600 0.91292000 0.75000000 1
Br Br7 1 0.69934400 0.08708000 0.25000000 1
|
# generated using pymatgen
data_PrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07021011
_cell_length_b 8.07021011
_cell_length_c 4.45335300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrBr3
_chemical_formula_sum 'Pr2 Br6'
_cell_volume 251.18137686
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.75000000 1.0
Pr Pr1 1 0.33333333 0.66666667 0.25000000 1.0
Br Br2 1 0.61226400 0.69934400 0.75000000 1.0
Br Br3 1 0.91292000 0.61226400 0.25000000 1.0
Br Br4 1 0.38773600 0.30065600 0.25000000 1.0
Br Br5 1 0.08708000 0.38773600 0.75000000 1.0
Br Br6 1 0.30065600 0.91292000 0.75000000 1.0
Br Br7 1 0.69934400 0.08708000 0.25000000 1.0
|
[
[
1.1133382500000009,
2.329668968584909,
4.035105091594355
],
[
3.3400147500000017,
4.659337937169817,
7.318870961003531e-8
],
[
1.1133382500000015,
2.709889581609714,
-0.8618015546598332
],
[
3.3400147500000004,
0.6086027213531211,
5.29247608053835
],
[
3.3400147500000017,
4.279117324145011,
4.896906719442899
],
[
1.1133382500000024,
6.380404184401605,
-1.2573709157552841
],
[
1.1133382500000018,
4.887720045498133,
2.119172689981248
],
[
3.340014750000001,
2.1012868602565926,
1.9159324748018183
]
] |
[
[
4.453353,
0,
2.7268922484616314e-16
],
[
2.6757893075956835e-15,
6.989006905754726,
-4.035104945216935
],
[
0,
0,
8.07021011
]
] |
[
59,
59,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.309869
| 3.4296
| 0
| 176
| 176
|
[
"Pr",
"Br"
] |
mp-1226452
|
mp-1226452
|
Cr5NiS8
|
# generated using pymatgen
data_Cr5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40990500
_cell_length_b 6.60498206
_cell_length_c 6.74819326
_cell_angle_alpha 105.60975433
_cell_angle_beta 105.39917214
_cell_angle_gamma 116.12688275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr5NiS8
_chemical_formula_sum 'Cr5 Ni1 S8'
_cell_volume 221.34561709
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.23578700 0.72010300 0.47738800 1
Cr Cr1 1 0.23290700 0.70836300 0.97670500 1
Cr Cr2 1 0.76709300 0.29163700 0.02329500 1
Cr Cr3 1 0.76421300 0.27989700 0.52261200 1
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.20808200 0.44471000 0.15568900 1
S S7 1 0.21485300 0.44863700 0.65473300 1
S S8 1 0.78514700 0.55136300 0.34526700 1
S S9 1 0.79191800 0.55529000 0.84431100 1
S S10 1 0.70644700 0.97770000 0.67264700 1
S S11 1 0.70705700 0.97582000 0.17148900 1
S S12 1 0.29294300 0.02418000 0.82851100 1
S S13 1 0.29355300 0.02230000 0.32735300 1
|
# generated using pymatgen
data_Cr5NiS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40990500
_cell_length_b 6.60498206
_cell_length_c 6.74819326
_cell_angle_alpha 105.60975433
_cell_angle_beta 105.39917214
_cell_angle_gamma 116.12688275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr5NiS8
_chemical_formula_sum 'Cr5 Ni1 S8'
_cell_volume 221.34561697
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.23578700 0.72010300 0.47738800 1.0
Cr Cr1 1 0.23290700 0.70836300 0.97670500 1.0
Cr Cr2 1 0.76709300 0.29163700 0.02329500 1.0
Cr Cr3 1 0.76421300 0.27989700 0.52261200 1.0
Cr Cr4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
S S6 1 0.20808200 0.44471000 0.15568900 1.0
S S7 1 0.21485300 0.44863700 0.65473300 1.0
S S8 1 0.78514700 0.55136300 0.34526700 1.0
S S9 1 0.79191800 0.55529000 0.84431100 1.0
S S10 1 0.70644700 0.97770000 0.67264700 1.0
S S11 1 0.70705700 0.97582000 0.17148900 1.0
S S12 1 0.29294300 0.02418000 0.82851100 1.0
S S13 1 0.29355300 0.02230000 0.32735300 1.0
|
[
[
-1.0678576840983323,
3.8221233704725086,
1.5403389258275622
],
[
-1.0444903050327592,
3.7598104397260075,
4.935594015359135
],
[
3.7178729296903263,
1.5479349390219048,
-1.6667945586828545
],
[
3.741240308755899,
1.4856220082754046,
1.7284605308487173
],
[
0,
0,
3.37409663
],
[
0,
0,
0
],
[
-0.27343007057928187,
2.3604074473829844,
-0.09393719300653416
],
[
-0.24535638976294863,
2.381250963485327,
3.2552038118182245
],
[
2.9187390144205154,
2.9264944152625856,
0.013595644858055244
],
[
2.9468126952368494,
2.9473379313649284,
3.3627366496828146
],
[
0.9374810946258719,
5.189382656801834,
1.5990484142960284
],
[
0.9478427988114756,
5.179404095489788,
-1.7805595926329947
],
[
1.7255398258460914,
0.12834128325812452,
5.049359049309275
],
[
1.7359015300316947,
0.11836272194607846,
1.669751042380251
]
] |
[
[
6.1797845461684515,
0,
-1.70210019445466
],
[
-3.506401921510885,
5.307745378747913,
-1.7772936088690598
],
[
0,
0,
6.74819326
]
] |
[
24,
24,
24,
24,
24,
28,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.894505
| 0
| 0.044002
| 2
| 2
|
[
"Cr",
"Ni",
"S"
] |
mp-5519
|
mp-5519
|
HoGeAu
|
# generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47281129
_cell_length_b 4.47281129
_cell_length_c 7.29095300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998952
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGeAu
_chemical_formula_sum 'Ho2 Ge2 Au2'
_cell_volume 126.32116648
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.46074400 1
Ho Ho1 1 0.00000000 0.00000000 0.96074400 1
Ge Ge2 1 0.33333300 0.66666700 0.75382700 1
Ge Ge3 1 0.66666700 0.33333300 0.25382700 1
Au Au4 1 0.66666700 0.33333300 0.66872900 1
Au Au5 1 0.33333300 0.66666700 0.16872900 1
|
# generated using pymatgen
data_HoGeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47281129
_cell_length_b 4.47281129
_cell_length_c 7.29095300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGeAu
_chemical_formula_sum 'Ho2 Ge2 Au2'
_cell_volume 126.32115306
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.46074400 1.0
Ho Ho1 1 0.00000000 0.00000000 0.96074400 1.0
Ge Ge2 1 0.33333333 0.66666667 0.75382700 1.0
Ge Ge3 1 0.66666667 0.33333333 0.25382700 1.0
Au Au4 1 0.66666667 0.33333333 0.66872900 1.0
Au Au5 1 0.33333333 0.66666667 0.16872900 1.0
|
[
[
0,
0,
3.9316901509679996
],
[
0,
0,
0.2862136509679989
],
[
2.23640599925815,
1.2911893329809288,
1.7948357728690008
],
[
1.166740334031106e-15,
2.582378665961858,
5.440312272869001
],
[
1.166740334031106e-15,
2.582378665961858,
2.4152812912630006
],
[
2.23640599925815,
1.2911893329809288,
6.060757791263001
]
] |
[
[
4.472811998516299,
0,
1.2670445179730345e-15
],
[
-2.2364059992581478,
3.8735679989427863,
2.7388070147443216e-16
],
[
0,
0,
7.290953
]
] |
[
67,
67,
32,
32,
79,
79
] |
[
1,
1,
1
] | -0.821522
| 0
| 0
| 186
| 186
|
[
"Ho",
"Ge",
"Au"
] |
mp-1072182
|
mp-1072182
|
HoB2Ir3
|
# generated using pymatgen
data_HoB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46842751
_cell_length_b 5.46842751
_cell_length_c 3.14618900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999406
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoB2Ir3
_chemical_formula_sum 'Ho1 B2 Ir3'
_cell_volume 81.47800463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
B B1 1 0.66666700 0.33333300 0.50000000 1
B B2 1 0.33333300 0.66666700 0.50000000 1
Ir Ir3 1 0.50000000 0.00000000 0.00000000 1
Ir Ir4 1 0.50000000 0.50000000 0.00000000 1
Ir Ir5 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_HoB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46842751
_cell_length_b 5.46842751
_cell_length_c 3.14618900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoB2Ir3
_chemical_formula_sum 'Ho1 B2 Ir3'
_cell_volume 81.47799978
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
B B1 1 0.66666667 0.33333333 0.50000000 1.0
B B2 1 0.33333333 0.66666667 0.50000000 1.0
Ir Ir3 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir4 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir5 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.5730945,
0,
9.63242572090653e-17
],
[
1.5730945000000007,
1.5785991419588632,
2.7342135913425953
],
[
1.5730945000000012,
3.1571982839177264,
-3.273148097941833e-7
],
[
3.146189000000001,
2.3678987129382945,
1.3671066320138927
],
[
3.146189000000001,
2.3678987129382945,
-1.3671071229861071
],
[
1.996170321607411e-31,
2.742906759174983e-16,
2.734213755
]
] |
[
[
3.146189,
0,
1.926485144181306e-16
],
[
1.813132578916993e-15,
4.735797425876589,
-2.7342142459722147
],
[
0,
0,
5.46842751
]
] |
[
67,
5,
5,
77,
77,
77
] |
[
1,
1,
1
] | -0.695455
| 0
| 0
| 191
| 191
|
[
"B",
"Ho",
"Ir"
] |
mp-1205782
|
mp-1205782
|
Sm3(AgGe)4
|
# generated using pymatgen
data_Sm3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42148600
_cell_length_b 7.19349500
_cell_length_c 8.47282422
_cell_angle_alpha 115.11927398
_cell_angle_beta 105.12474769
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(AgGe)4
_chemical_formula_sum 'Sm3 Ag4 Ge4'
_cell_volume 233.64870641
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87259000 0.37259000 0.74518100 1
Sm Sm1 1 0.12741000 0.62741000 0.25481900 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.33117100 0.63618500 0.66234200 1
Ag Ag4 1 0.66882900 0.36381500 0.33765800 1
Ag Ag5 1 0.33117100 0.02615800 0.66234200 1
Ag Ag6 1 0.66882900 0.97384200 0.33765800 1
Ge Ge7 1 0.21654900 0.21654900 0.43309900 1
Ge Ge8 1 0.78345100 0.78345100 0.56690100 1
Ge Ge9 1 0.50000000 0.68235300 0.00000000 1
Ge Ge10 1 0.50000000 0.31764700 0.00000000 1
|
# generated using pymatgen
data_Sm3(AgGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42148600
_cell_length_b 7.19349500
_cell_length_c 14.69214401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(AgGe)4
_chemical_formula_sum 'Sm6 Ag8 Ge8'
_cell_volume 467.29741304
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.00000000 0.37259000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.12741000 1.0
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.87259000 1.0
Sm Sm4 1 0.50000000 0.00000000 0.62741000 1.0
Sm Sm5 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag6 1 0.00000000 0.30501450 0.33117050 1.0
Ag Ag7 1 0.50000000 0.19498550 0.16882950 1.0
Ag Ag8 1 0.00000000 0.69498550 0.33117050 1.0
Ag Ag9 1 0.50000000 0.80501450 0.16882950 1.0
Ag Ag10 1 0.50000000 0.80501450 0.83117050 1.0
Ag Ag11 1 0.00000000 0.69498550 0.66882950 1.0
Ag Ag12 1 0.50000000 0.19498550 0.83117050 1.0
Ag Ag13 1 0.00000000 0.30501450 0.66882950 1.0
Ge Ge14 1 0.00000000 0.00000000 0.21654900 1.0
Ge Ge15 1 0.50000000 0.50000000 0.28345100 1.0
Ge Ge16 1 0.50000000 0.68235350 0.00000000 1.0
Ge Ge17 1 0.50000000 0.31764650 0.00000000 1.0
Ge Ge18 1 0.50000000 0.50000000 0.71654900 1.0
Ge Ge19 1 0.00000000 0.00000000 0.78345100 1.0
Ge Ge20 1 0.00000000 0.18235350 0.50000000 1.0
Ge Ge21 1 0.00000000 0.81764650 0.50000000 1.0
|
[
[
0.02599050100779268,
4.053483305461562,
0.09615046731812603
],
[
3.4169775385933367,
2.4071879719054534,
4.169345613468891
],
[
0,
0,
0
],
[
2.051011197761593,
6.291679498764927,
-0.884477205599037
],
[
1.391956841839536,
0.1689917786020886,
5.149973286386054
],
[
2.5545017187974093,
2.350495581446558,
0.9783420509259219
],
[
0.8884663208037193,
4.110175695920457,
3.2871540298610946
],
[
2.6973975789513087,
5.06161291225319,
1.5070202310406493
],
[
0.7455704606498198,
1.3990583651138269,
2.758475849746366
],
[
1.5709775553613767,
4.408458428125216,
5.812314617676535
],
[
1.8719904842397521,
2.0522128492418004,
6.926005257222311
]
] |
[
[
4.268325804152234,
0,
-1.1536608157531334
],
[
-0.8253577645511048,
6.460671277367017,
-3.0536668975716794
],
[
0,
0,
8.472823794111829
]
] |
[
62,
62,
62,
47,
47,
47,
47,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.549496
| 0
| 0
| 71
| 71
|
[
"Ag",
"Ge",
"Sm"
] |
mp-5504
|
mp-5504
|
BaCO3
|
# generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37774000
_cell_length_b 6.59571500
_cell_length_c 9.01356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCO3
_chemical_formula_sum 'Ba4 C4 O12'
_cell_volume 319.71140814
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.75416400 0.58371100 1
Ba Ba1 1 0.75000000 0.24583600 0.41628900 1
Ba Ba2 1 0.25000000 0.25416400 0.91628900 1
Ba Ba3 1 0.75000000 0.74583600 0.08371100 1
C C4 1 0.25000000 0.92164600 0.24390600 1
C C5 1 0.75000000 0.07835400 0.75609400 1
C C6 1 0.25000000 0.42164600 0.25609400 1
C C7 1 0.75000000 0.57835400 0.74390600 1
O O8 1 0.04019900 0.42107900 0.18373100 1
O O9 1 0.54019900 0.57892100 0.81626900 1
O O10 1 0.45980100 0.92107900 0.31626900 1
O O11 1 0.95980100 0.07892100 0.68373100 1
O O12 1 0.75000000 0.58524300 0.59951000 1
O O13 1 0.25000000 0.41475700 0.40049000 1
O O14 1 0.75000000 0.08524300 0.90049000 1
O O15 1 0.25000000 0.91475700 0.09951000 1
O O16 1 0.95980100 0.57892100 0.81626900 1
O O17 1 0.45980100 0.42107900 0.18373100 1
O O18 1 0.54019900 0.07892100 0.68373100 1
O O19 1 0.04019900 0.92107900 0.31626900 1
|
# generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37774000
_cell_length_b 6.59571500
_cell_length_c 9.01356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCO3
_chemical_formula_sum 'Ba4 C4 O12'
_cell_volume 319.71140814
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25416400 0.08371100 1.0
Ba Ba1 1 0.75000000 0.74583600 0.91628900 1.0
Ba Ba2 1 0.25000000 0.75416400 0.41628900 1.0
Ba Ba3 1 0.75000000 0.24583600 0.58371100 1.0
C C4 1 0.25000000 0.42164600 0.74390600 1.0
C C5 1 0.75000000 0.57835400 0.25609400 1.0
C C6 1 0.25000000 0.92164600 0.75609400 1.0
C C7 1 0.75000000 0.07835400 0.24390600 1.0
O O8 1 0.45980100 0.92107900 0.68373100 1.0
O O9 1 0.95980100 0.07892100 0.31626900 1.0
O O10 1 0.04019900 0.42107900 0.81626900 1.0
O O11 1 0.54019900 0.57892100 0.18373100 1.0
O O12 1 0.75000000 0.08524300 0.09951000 1.0
O O13 1 0.25000000 0.91475700 0.90049000 1.0
O O14 1 0.75000000 0.58524300 0.40049000 1.0
O O15 1 0.25000000 0.41475700 0.59951000 1.0
O O16 1 0.54019900 0.07892100 0.31626900 1.0
O O17 1 0.04019900 0.92107900 0.68373100 1.0
O O18 1 0.95980100 0.57892100 0.18373100 1.0
O O19 1 0.45980100 0.42107900 0.81626900 1.0
|
[
[
1.3444349999999998,
4.97425080726,
5.261315288582001
],
[
4.033305,
1.62146419274,
3.7522467114180005
],
[
1.344435,
1.6763933072600001,
8.259027711418002
],
[
4.033305,
4.9193216927400005,
0.7545342885820006
],
[
1.3444349999999996,
6.0789143468899995,
2.1984618531720006
],
[
4.033305,
0.51680065311,
6.815100146828001
],
[
1.3444349999999998,
2.7810568468900003,
2.3083191468280004
],
[
4.033305,
3.8146581531100003,
6.705242853172
],
[
0.21617977025999982,
2.777317076485,
1.6560707598220004
],
[
2.9050497702599998,
3.818397923515,
7.357491240178001
],
[
2.4726902297399995,
6.075174576485,
2.850710240178001
],
[
5.16156022974,
0.5205404235150001,
6.162851759822001
],
[
4.033305,
3.8600960337449997,
5.4037205546200004
],
[
1.3444349999999998,
2.735618966255,
3.6098414453800003
],
[
4.033305,
0.562238533745,
8.11662244538
],
[
1.3444349999999996,
6.033476466255,
0.8969395546200005
],
[
5.16156022974,
3.818397923515,
7.357491240178001
],
[
2.47269022974,
2.777317076485,
1.6560707598220004
],
[
2.90504977026,
0.5205404235150001,
6.162851759822
],
[
0.21617977025999963,
6.075174576485,
2.850710240178001
]
] |
[
[
5.37774,
0,
3.2929160388233435e-16
],
[
-4.0387106314190923e-16,
6.595715,
4.0387106314190923e-16
],
[
0,
0,
9.013562
]
] |
[
56,
56,
56,
56,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.68362
| 4.3979
| 0
| 62
| 62
|
[
"Ba",
"C",
"O"
] |
mp-1220274
|
mp-1220274
|
Nd2Y
|
# generated using pymatgen
data_Nd2Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21347113
_cell_length_b 9.21347113
_cell_length_c 9.21347118
_cell_angle_alpha 22.83277481
_cell_angle_beta 22.83277481
_cell_angle_gamma 22.83277076
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Y
_chemical_formula_sum 'Nd2 Y1'
_cell_volume 103.33962007
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77563800 0.77563800 0.77563800 1
Nd Nd1 1 0.22436200 0.22436200 0.22436200 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd2Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64738632
_cell_length_b 3.64738632
_cell_length_c 26.90877500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Y
_chemical_formula_sum 'Nd6 Y3'
_cell_volume 310.01884191
_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
Nd Nd0 1 0.00000000 0.00000000 0.77563800 1.0
Nd Nd1 1 0.33333333 0.66666667 0.89102867 1.0
Nd Nd2 1 0.66666667 0.33333333 0.10897133 1.0
Nd Nd3 1 0.00000000 0.00000000 0.22436200 1.0
Nd Nd4 1 0.33333333 0.66666667 0.44230467 1.0
Nd Nd5 1 0.66666667 0.33333333 0.55769533 1.0
Y Y6 1 0.00000000 0.00000000 0.00000000 1.0
Y Y7 1 0.66666667 0.33333333 0.33333333 1.0
Y Y8 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
4.103078325232018,
2.433322580980774,
7.321410525658196
],
[
1.1868614730140943,
0.703865876754373,
3.335971425857274
],
[
0,
0,
0
]
] |
[
[
3.575221640608823,
0,
0.7219553857577365
],
[
1.714718157637289,
3.1371884577351463,
0.7219553857577367
],
[
0,
0,
9.21347118
]
] |
[
60,
60,
39
] |
[
1,
1,
1
] | 0.02084
| 0
| 0.02084
| 166
| 166
|
[
"Nd",
"Y"
] |
mp-10468
|
mp-10468
|
CeBPt2
|
# generated using pymatgen
data_CeBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48452837
_cell_length_b 5.48452837
_cell_length_c 7.96061100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000443
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBPt2
_chemical_formula_sum 'Ce3 B3 Pt6'
_cell_volume 207.37461316
_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 0.50000000 0.33333300 1
Ce Ce1 1 0.00000000 0.50000000 0.66666700 1
Ce Ce2 1 0.50000000 0.00000000 0.00000000 1
B B3 1 0.00000000 0.50000000 0.16666700 1
B B4 1 0.50000000 0.50000000 0.83333300 1
B B5 1 0.50000000 0.00000000 0.50000000 1
Pt Pt6 1 0.30357000 0.15178500 0.66666700 1
Pt Pt7 1 0.15178500 0.84821500 0.33333300 1
Pt Pt8 1 0.84821500 0.69643000 0.00000000 1
Pt Pt9 1 0.84821500 0.15178500 0.33333300 1
Pt Pt10 1 0.15178500 0.30357000 0.00000000 1
Pt Pt11 1 0.69643000 0.84821500 0.66666700 1
|
# generated using pymatgen
data_CeBPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48452837
_cell_length_b 5.48452837
_cell_length_c 7.96061100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBPt2
_chemical_formula_sum 'Ce3 B3 Pt6'
_cell_volume 207.37462262
_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 0.50000000 0.33333333 1.0
Ce Ce1 1 0.00000000 0.50000000 0.66666667 1.0
Ce Ce2 1 0.50000000 0.00000000 0.00000000 1.0
B B3 1 0.00000000 0.50000000 0.16666667 1.0
B B4 1 0.50000000 0.50000000 0.83333333 1.0
B B5 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.30357000 0.15178500 0.66666667 1.0
Pt Pt7 1 0.15178500 0.84821500 0.33333333 1.0
Pt Pt8 1 0.84821500 0.69643000 0.00000000 1.0
Pt Pt9 1 0.84821500 0.15178500 0.33333333 1.0
Pt Pt10 1 0.15178500 0.30357000 0.00000000 1.0
Pt Pt11 1 0.69643000 0.84821500 0.66666667 1.0
|
[
[
-1.3322676295501878e-15,
4.749741002209763,
5.307074000000002
],
[
4.113396002069339,
2.3748705011048816,
2.6535370000000023
],
[
1.3711320006897794,
2.3748705011048816,
7.960611000000001
],
[
4.113396002069339,
2.3748705011048816,
6.633839846463002
],
[
-1.3322676295501878e-15,
4.749741002209763,
1.3267711535370013
],
[
1.3711320006897794,
2.3748705011048816,
3.980305500000001
],
[
1.49356037703137,
4.028801564189354,
2.653537000000002
],
[
2.7422640013795596,
3.307862126168946,
5.307074000000002
],
[
-1.493560377031371,
4.028801564189354,
7.960611000000001
],
[
2.357177810118099e-16,
1.4418788760408174,
5.307074000000001
],
[
4.235824378410931,
0.7209394380204089,
7.960611000000002
],
[
1.2487036243481895,
0.7209394380204088,
2.653537000000001
]
] |
[
[
5.48452800275912,
0,
1.553640336743569e-15
],
[
-2.7422640013795614,
4.749741002209763,
3.358305056576675e-16
],
[
0,
0,
7.960611
]
] |
[
58,
58,
58,
5,
5,
5,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.867678
| 0
| 0.01588
| 180
| 180
|
[
"B",
"Ce",
"Pt"
] |
mp-9636
|
mp-9636
|
CsSbF6
|
# generated using pymatgen
data_CsSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45371486
_cell_length_b 5.45371486
_cell_length_c 5.45371538
_cell_angle_alpha 96.18771352
_cell_angle_beta 96.18771352
_cell_angle_gamma 96.18770071
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSbF6
_chemical_formula_sum 'Cs1 Sb1 F6'
_cell_volume 159.15112963
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.08103800 0.71511800 0.79898000 1
F F3 1 0.79898000 0.08103800 0.71511800 1
F F4 1 0.28488200 0.20102000 0.91896200 1
F F5 1 0.20102000 0.91896200 0.28488200 1
F F6 1 0.91896200 0.28488200 0.20102000 1
F F7 1 0.71511800 0.79898000 0.08103800 1
|
# generated using pymatgen
data_CsSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11774460
_cell_length_b 8.11774460
_cell_length_c 8.36622539
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSbF6
_chemical_formula_sum 'Cs3 Sb3 F18'
_cell_volume 477.45336513
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.83333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.16666667 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.66666667 0.33333333 0.33333333 1.0
Sb Sb5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.54932600 0.73273200 0.53171200 1.0
F F7 1 0.26726800 0.81659400 0.53171200 1.0
F F8 1 0.81659400 0.54932600 0.46828800 1.0
F F9 1 0.73273200 0.18340600 0.46828800 1.0
F F10 1 0.45067400 0.26726800 0.46828800 1.0
F F11 1 0.18340600 0.45067400 0.53171200 1.0
F F12 1 0.21599267 0.06606533 0.86504533 1.0
F F13 1 0.93393467 0.14992733 0.86504533 1.0
F F14 1 0.48326067 0.88265933 0.80162133 1.0
F F15 1 0.39939867 0.51673933 0.80162133 1.0
F F16 1 0.11734067 0.60060133 0.80162133 1.0
F F17 1 0.85007267 0.78400733 0.86504533 1.0
F F18 1 0.88265933 0.39939867 0.19837867 1.0
F F19 1 0.60060133 0.48326067 0.19837867 1.0
F F20 1 0.14992733 0.21599267 0.13495467 1.0
F F21 1 0.06606533 0.85007267 0.13495467 1.0
F F22 1 0.78400733 0.93393467 0.13495467 1.0
F F23 1 0.51673933 0.11734067 0.19837867 1.0
|
[
[
2.3834658710800802,
2.6911158110272804,
2.1390226640964265
],
[
0,
0,
0
],
[
0.9426841030468686,
4.946066335866504,
0.3886441967637384
],
[
4.85088854885842,
1.0819362006654076,
0.8953006969036238
],
[
3.863613599047358,
3.848930713100413,
-0.44808165008610784
],
[
-0.08395680669825878,
4.300295421389153,
3.382744631289229
],
[
3.824247639113292,
0.43616528618805717,
3.889401131429115
],
[
0.9033181431128035,
1.5333009089541472,
4.726126978278962
]
] |
[
[
5.42194206502668,
0,
-0.5878350259035735
],
[
-0.6550103228665187,
5.382231622054561,
-0.5878350259035734
],
[
0,
0,
5.45371538
]
] |
[
55,
51,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.925734
| 5.0381
| 0
| 148
| 148
|
[
"Cs",
"Sb",
"F"
] |
mp-1220735
|
mp-1220735
|
NaLa(WO4)2
|
# generated using pymatgen
data_NaLa(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01632207
_cell_length_b 7.01632207
_cell_length_c 7.01632207
_cell_angle_alpha 134.43369748
_cell_angle_beta 134.43369748
_cell_angle_gamma 66.41139068
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLa(WO4)2
_chemical_formula_sum 'Na1 La1 W2 O8'
_cell_volume 173.35401782
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.25000000 0.75000000 0.50000000 1
W W2 1 0.75000000 0.25000000 0.50000000 1
W W3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.98544400 0.09227100 0.41133600 1
O O5 1 0.68093500 0.57410800 0.58866400 1
O O6 1 0.82557200 0.73057900 0.38173400 1
O O7 1 0.34884500 0.44383800 0.61826600 1
O O8 1 0.26942100 0.65115500 0.09499300 1
O O9 1 0.55616200 0.17442800 0.90500700 1
O O10 1 0.42589200 0.01455600 0.10682700 1
O O11 1 0.90772900 0.31906500 0.89317300 1
|
# generated using pymatgen
data_NaLa(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43406400
_cell_length_b 5.43406400
_cell_length_c 11.74125200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLa(WO4)2
_chemical_formula_sum 'Na2 La2 W4 O16'
_cell_volume 346.70803537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.25000000 1.0
La La3 1 0.00000000 0.50000000 0.75000000 1.0
W W4 1 0.00000000 0.50000000 0.25000000 1.0
W W5 1 0.50000000 0.50000000 0.00000000 1.0
W W6 1 0.50000000 0.00000000 0.75000000 1.0
W W7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.75908150 0.65225450 0.33318950 1.0
O O9 1 0.24091850 0.34774550 0.33318950 1.0
O O10 1 0.64337050 0.73836350 0.08720850 1.0
O O11 1 0.35662950 0.26163650 0.08720850 1.0
O O12 1 0.23836350 0.85662950 0.41279150 1.0
O O13 1 0.76163650 0.14337050 0.41279150 1.0
O O14 1 0.84774550 0.25908150 0.16681050 1.0
O O15 1 0.15225450 0.74091850 0.16681050 1.0
O O16 1 0.25908150 0.15225450 0.83318950 1.0
O O17 1 0.74091850 0.84774550 0.83318950 1.0
O O18 1 0.14337050 0.23836350 0.58720850 1.0
O O19 1 0.85662950 0.76163650 0.58720850 1.0
O O20 1 0.73836350 0.35662950 0.91279150 1.0
O O21 1 0.26163650 0.64337050 0.91279150 1.0
O O22 1 0.34774550 0.75908150 0.66681050 1.0
O O23 1 0.65225450 0.24091850 0.66681050 1.0
|
[
[
0,
0,
0
],
[
0.5896383812842063,
3.6986291749593736,
1.403849741364433
],
[
3.5366010511851265,
1.2328763916531245,
1.4038497408405672
],
[
2.0631197162346657,
2.4657527833062485,
4.9120107761025
],
[
4.42973431647957,
2.831216797836768,
1.3937467974486126
],
[
3.3299873764254952,
0.4550349501369018,
3.048463566066839
],
[
3.743900646817405,
2.1887895676741578,
-1.4474679533032115
],
[
1.1020250887449305,
3.6028544053501923,
-1.0476782674208474
],
[
1.1956544478329383,
0.8601926529730848,
4.858559759981936
],
[
2.2108986815433904,
3.211174507227561,
3.2519854251521267
],
[
1.8517506555845338,
1.5734708236112165,
0.7731709566915074
],
[
4.5349318562509024,
0.07178299502761114,
0.40001764315531174
]
] |
[
[
5.010082386135585,
0,
-2.104311294421365
],
[
-0.8838429536662534,
4.931505566612498,
-2.104311293373634
],
[
0,
0,
7.01632207
]
] |
[
11,
57,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.619154
| 4.3091
| 0.008415
| 82
| 82
|
[
"La",
"Na",
"O",
"W"
] |
mp-1272899
|
mp-1272899
|
Li2Cr2CoO6
|
# generated using pymatgen
data_Li2Cr2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80765962
_cell_length_b 2.93881681
_cell_length_c 5.89424476
_cell_angle_alpha 91.98012906
_cell_angle_beta 103.58740649
_cell_angle_gamma 102.09851519
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr2CoO6
_chemical_formula_sum 'Li2 Cr2 Co1 O6'
_cell_volume 111.64030467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.03233800 0.00139500 0.52780000 1
Li Li1 1 0.63425400 0.33189200 0.13880100 1
Cr Cr2 1 0.00447600 0.01182800 0.99747300 1
Cr Cr3 1 0.66219900 0.32151700 0.66923100 1
Co Co4 1 0.33336600 0.66666700 0.33332800 1
O O5 1 0.02821800 0.54308300 0.23924800 1
O O6 1 0.34570900 0.11729300 0.55699100 1
O O7 1 0.32099200 0.21605500 0.10964700 1
O O8 1 0.69372100 0.85402300 0.91050900 1
O O9 1 0.63851000 0.79027900 0.42744500 1
O O10 1 0.97288200 0.47930500 0.75619600 1
|
# generated using pymatgen
data_Li2Cr2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93881681
_cell_length_b 5.89424476
_cell_length_c 6.80765962
_cell_angle_alpha 103.58740649
_cell_angle_beta 102.09851519
_cell_angle_gamma 91.98012906
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr2CoO6
_chemical_formula_sum 'Li2 Cr2 Co1 O6'
_cell_volume 111.64030450
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83472833 0.19446667 0.69900467 1.0
Li Li1 1 0.16527167 0.80553333 0.30099533 1.0
Cr Cr2 1 0.84516133 0.66413967 0.67114267 1.0
Cr Cr3 1 0.15483867 0.33586033 0.32885733 1.0
Co Co4 1 0.50000000 0.00000000 0.00000000 1.0
O O5 1 0.37641633 0.90591467 0.69488467 1.0
O O6 1 0.95062633 0.22365767 0.01237567 1.0
O O7 1 0.04937367 0.77634233 0.98762433 1.0
O O8 1 0.68735633 0.57717567 0.36038767 1.0
O O9 1 0.62358367 0.09408533 0.30511533 1.0
O O10 1 0.31264367 0.42282433 0.63961233 1.0
|
[
[
-0.2625892985815775,
3.0121392813426247,
-0.5115715003339469
],
[
0.8835955354058171,
0.7921332784949555,
3.921153104412283
],
[
-0.46984690606274165,
5.692549460740189,
-1.3580411576162421
],
[
0.5858562066771522,
3.8192818935055057,
3.383283529379244
],
[
1.7473239923401296,
1.9023236587991816,
1.3970071752333322
],
[
1.439724754249885,
1.3653813921611597,
-0.47370964756298395
],
[
0.055703734192670454,
3.178731471114645,
1.5099419894062462
],
[
0.5654590995516297,
0.6257522466490616,
1.9002928413903417
],
[
1.9941621330638986,
5.1962484367487525,
2.935770363147361
],
[
2.054992304023143,
2.439416209006249,
3.268087412629333
],
[
0.995339588309239,
4.315588624467918,
5.280694474421245
]
] |
[
[
2.8735417760804953,
0,
-0.6159560892293581
],
[
-0.505111575140602,
5.706970976397545,
-1.3847259158412881
],
[
0,
0,
6.80765962
]
] |
[
3,
3,
24,
24,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.021447
| 0.2927
| 0.079102
| 2
| 2
|
[
"Co",
"Cr",
"Li",
"O"
] |
mp-8291
|
mp-8291
|
BaTiF6
|
# generated using pymatgen
data_BaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99362902
_cell_length_b 4.99362902
_cell_length_c 4.99362893
_cell_angle_alpha 97.96154741
_cell_angle_beta 97.96154741
_cell_angle_gamma 97.96154348
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiF6
_chemical_formula_sum 'Ba1 Ti1 F6'
_cell_volume 120.54498535
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.77076700 0.42356900 0.77076700 1
F F3 1 0.77076700 0.77076700 0.42356900 1
F F4 1 0.22923300 0.57643100 0.22923300 1
F F5 1 0.57643100 0.22923300 0.22923300 1
F F6 1 0.22923300 0.22923300 0.57643100 1
F F7 1 0.42356900 0.77076700 0.77076700 1
|
# generated using pymatgen
data_BaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53528007
_cell_length_b 7.53528007
_cell_length_c 7.35429371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiF6
_chemical_formula_sum 'Ba3 Ti3 F18'
_cell_volume 361.63495307
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.66666667 1.0
Ti Ti3 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti4 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti5 1 0.33333333 0.66666667 0.16666667 1.0
F F6 1 0.11573267 0.88426733 0.65503433 1.0
F F7 1 0.11573267 0.23146533 0.65503433 1.0
F F8 1 0.88426733 0.11573267 0.34496567 1.0
F F9 1 0.23146533 0.11573267 0.34496567 1.0
F F10 1 0.88426733 0.76853467 0.34496567 1.0
F F11 1 0.76853467 0.88426733 0.65503433 1.0
F F12 1 0.78239933 0.21760067 0.98836767 1.0
F F13 1 0.78239933 0.56479867 0.98836767 1.0
F F14 1 0.55093400 0.44906600 0.67829900 1.0
F F15 1 0.89813200 0.44906600 0.67829900 1.0
F F16 1 0.55093400 0.10186800 0.67829900 1.0
F F17 1 0.43520133 0.21760067 0.98836767 1.0
F F18 1 0.44906600 0.55093400 0.32170100 1.0
F F19 1 0.44906600 0.89813200 0.32170100 1.0
F F20 1 0.21760067 0.78239933 0.01163233 1.0
F F21 1 0.56479867 0.78239933 0.01163233 1.0
F F22 1 0.21760067 0.43520133 0.01163233 1.0
F F23 1 0.10186800 0.55093400 0.32170100 1.0
|
[
[
0,
0,
0
],
[
2.075186143555701,
2.44057956855149,
1.8051545162260128
],
[
2.668468843029561,
1.1189227524755274,
0.5874590195416445
],
[
0.9514022904914081,
1.1189227524755274,
2.561379947674215
],
[
1.4819034440818415,
3.7622363846274522,
3.022850012910381
],
[
3.475035591817642,
2.0675076945435715,
3.0228500129103812
],
[
3.198969996619994,
3.7622363846274522,
1.0489290847778103
],
[
0.6753366952937602,
2.8136514425594084,
0.5874590195416449
]
] |
[
[
4.94549666915752,
0,
-0.6916599487739872
],
[
-0.7951243820461175,
4.88115913710298,
-0.6916599487739872
],
[
0,
0,
4.99362893
]
] |
[
56,
22,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.976584
| 4.3416
| 0
| 166
| 166
|
[
"Ba",
"Ti",
"F"
] |
mp-571414
|
mp-571414
|
KNa(BH4)2
|
# generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70349015
_cell_length_b 4.70349015
_cell_length_c 7.29443100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000211
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa(BH4)2
_chemical_formula_sum 'K1 Na1 B2 H8'
_cell_volume 139.75344451
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.15857700 1
Na Na1 1 0.33333300 0.66666700 0.68949300 1
B B2 1 0.33333300 0.66666700 0.33960500 1
B B3 1 0.66666700 0.33333300 0.84918600 1
H H4 1 0.33333300 0.66666700 0.17116500 1
H H5 1 0.66666700 0.33333300 0.01706100 1
H H6 1 0.80909100 0.61818100 0.79184600 1
H H7 1 0.47590000 0.95180000 0.39444500 1
H H8 1 0.80909100 0.19090900 0.79184600 1
H H9 1 0.38181900 0.19090900 0.79184600 1
H H10 1 0.04820000 0.52410000 0.39444500 1
H H11 1 0.47590000 0.52410000 0.39444500 1
|
# generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70349015
_cell_length_b 4.70349015
_cell_length_c 7.29443100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa(BH4)2
_chemical_formula_sum 'K1 Na1 B2 H8'
_cell_volume 139.75344747
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.15857700 1.0
Na Na1 1 0.33333333 0.66666667 0.68949300 1.0
B B2 1 0.33333333 0.66666667 0.33960500 1.0
B B3 1 0.66666667 0.33333333 0.84918600 1.0
H H4 1 0.33333333 0.66666667 0.17116500 1.0
H H5 1 0.66666667 0.33333333 0.01706100 1.0
H H6 1 0.80909050 0.61818100 0.79184600 1.0
H H7 1 0.47590000 0.95180000 0.39444500 1.0
H H8 1 0.80909050 0.19090950 0.79184600 1.0
H H9 1 0.38181900 0.19090950 0.79184600 1.0
H H10 1 0.04820000 0.52410000 0.39444500 1.0
H H11 1 0.47590000 0.52410000 0.39444500 1.0
|
[
[
0,
0,
6.137702015313001
],
[
2.351744999996644,
1.357780666551029,
2.2649718865170008
],
[
2.351744999996644,
1.357780666551029,
4.817205760245002
],
[
1.3017179926435e-17,
2.715561333102058,
1.1001023168340007
],
[
2.351744999996644,
1.357780666551029,
6.0458797178850014
],
[
1.3017179926435e-17,
2.715561333102058,
7.169980712709001
],
[
-1.0048347896385665,
3.295700278499316,
1.5183649903740002
],
[
1.345903663498079,
1.9385034576349045,
4.417179164205002
],
[
-4.234048411082143e-16,
1.555275295623542,
1.5183649903740009
],
[
1.0048347896385652,
3.295700278499316,
1.5183649903740015
],
[
3.357586336495208,
1.9385034576349045,
4.4171791642050025
],
[
2.3517449999966438,
0.19633508438327893,
4.417179164205002
]
] |
[
[
4.7034899999932875,
0,
1.3323902774830134e-15
],
[
-2.351744999996644,
4.0733419996530875,
2.8800570785093025e-16
],
[
0,
0,
7.294431
]
] |
[
19,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.466711
| 6.187
| 0.008774
| 156
| 156
|
[
"B",
"H",
"K",
"Na"
] |
mp-568424
|
mp-568424
|
CaAlAu
|
# generated using pymatgen
data_CaAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55689300
_cell_length_b 7.33507000
_cell_length_c 7.80542300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlAu
_chemical_formula_sum 'Ca4 Al4 Au4'
_cell_volume 260.89727175
_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 0.01424800 0.31717800 1
Ca Ca1 1 0.25000000 0.51424800 0.18282200 1
Ca Ca2 1 0.75000000 0.98575200 0.68282200 1
Ca Ca3 1 0.75000000 0.48575200 0.81717800 1
Al Al4 1 0.75000000 0.84520500 0.06827600 1
Al Al5 1 0.25000000 0.15479500 0.93172400 1
Al Al6 1 0.25000000 0.65479500 0.56827600 1
Al Al7 1 0.75000000 0.34520500 0.43172400 1
Au Au8 1 0.25000000 0.79159200 0.88755900 1
Au Au9 1 0.75000000 0.20840800 0.11244100 1
Au Au10 1 0.75000000 0.70840800 0.38755900 1
Au Au11 1 0.25000000 0.29159200 0.61244100 1
|
# generated using pymatgen
data_CaAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55689300
_cell_length_b 7.33507000
_cell_length_c 7.80542300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlAu
_chemical_formula_sum 'Ca4 Al4 Au4'
_cell_volume 260.89727175
_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 0.01424800 0.68282200 1.0
Ca Ca1 1 0.25000000 0.51424800 0.81717800 1.0
Ca Ca2 1 0.75000000 0.98575200 0.31717800 1.0
Ca Ca3 1 0.75000000 0.48575200 0.18282200 1.0
Al Al4 1 0.75000000 0.84520500 0.93172400 1.0
Al Al5 1 0.25000000 0.15479500 0.06827600 1.0
Al Al6 1 0.25000000 0.65479500 0.43172400 1.0
Al Al7 1 0.75000000 0.34520500 0.56827600 1.0
Au Au8 1 0.25000000 0.79159200 0.11244100 1.0
Au Au9 1 0.75000000 0.20840800 0.88755900 1.0
Au Au10 1 0.75000000 0.70840800 0.61244100 1.0
Au Au11 1 0.25000000 0.29159200 0.38755900 1.0
|
[
[
1.13922325,
0.10451007736,
2.4757084562940004
],
[
1.1392232499999997,
3.77204507736,
1.4270030437060004
],
[
3.4176697499999995,
7.2305599226399995,
5.329714543706001
],
[
3.41766975,
3.56302492264,
6.3784199562940005
],
[
3.4176697499999995,
6.19963783935,
0.5329230607480007
],
[
1.13922325,
1.13543216065,
7.2724999392520004
],
[
1.1392232499999997,
4.80296716065,
4.435634560748
],
[
3.41766975,
2.53210283935,
3.3697884392520003
],
[
1.1392232499999995,
5.806382731439999,
6.927773432457
],
[
3.41766975,
1.5286872685600001,
0.8776495675430003
],
[
3.4176697499999995,
5.196222268560001,
3.0250619324570005
],
[
1.1392232499999997,
2.1388477314400003,
4.780361067543001
]
] |
[
[
4.556893,
0,
2.7902922132534895e-16
],
[
-4.491434998510888e-16,
7.33507,
4.491434998510888e-16
],
[
0,
0,
7.805423
]
] |
[
20,
20,
20,
20,
13,
13,
13,
13,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.693878
| 0
| 0
| 62
| 62
|
[
"Ca",
"Al",
"Au"
] |
mp-1219215
|
mp-1219215
|
Sm2VFeO6
|
# generated using pymatgen
data_Sm2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68134600
_cell_length_b 5.43488000
_cell_length_c 9.53251431
_cell_angle_alpha 55.22557290
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2VFeO6
_chemical_formula_sum 'Sm4 V2 Fe2 O12'
_cell_volume 241.77166486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56275500 0.73302400 0.75024400 1
Sm Sm1 1 0.06275500 0.26697600 0.74975600 1
Sm Sm2 1 0.43724500 0.26697600 0.24975600 1
Sm Sm3 1 0.93724500 0.73302400 0.25024400 1
V V4 1 0.00000000 0.00000000 0.50000000 1
V V5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.79902000 0.25013300 0.94697100 1
O O9 1 0.29902000 0.74986700 0.55302900 1
O O10 1 0.20103500 0.35731800 0.44656400 1
O O11 1 0.70103500 0.64268200 0.05343600 1
O O12 1 0.20098000 0.74986700 0.05302900 1
O O13 1 0.70098000 0.25013300 0.44697100 1
O O14 1 0.79896500 0.64268200 0.55343600 1
O O15 1 0.29896500 0.35731800 0.94656400 1
O O16 1 0.96733800 0.85007300 0.75184400 1
O O17 1 0.46733800 0.14992700 0.74815600 1
O O18 1 0.03266200 0.14992700 0.24815600 1
O O19 1 0.53266200 0.85007300 0.25184400 1
|
# generated using pymatgen
data_Sm2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43488000
_cell_length_b 5.68134600
_cell_length_c 9.53251431
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.77442710
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2VFeO6
_chemical_formula_sum 'Sm4 V2 Fe2 O12'
_cell_volume 241.77166482
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26697600 0.43724500 0.75024400 1.0
Sm Sm1 1 0.73302400 0.93724500 0.74975600 1.0
Sm Sm2 1 0.73302400 0.56275500 0.24975600 1.0
Sm Sm3 1 0.26697600 0.06275500 0.25024400 1.0
V V4 1 0.00000000 0.00000000 0.50000000 1.0
V V5 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.74986700 0.20098000 0.94697100 1.0
O O9 1 0.25013300 0.70098000 0.55302900 1.0
O O10 1 0.64268200 0.79896500 0.44656400 1.0
O O11 1 0.35731800 0.29896500 0.05343600 1.0
O O12 1 0.25013300 0.79902000 0.05302900 1.0
O O13 1 0.74986700 0.29902000 0.44697100 1.0
O O14 1 0.35731800 0.20103500 0.55343600 1.0
O O15 1 0.64268200 0.70103500 0.94656400 1.0
O O16 1 0.14992700 0.03266200 0.75184400 1.0
O O17 1 0.85007300 0.53266200 0.74815600 1.0
O O18 1 0.85007300 0.96733800 0.24815600 1.0
O O19 1 0.14992700 0.46733800 0.25184400 1.0
|
[
[
2.6265035054690227,
3.1972058682299997,
1.9549427345047328
],
[
0.09093640930810148,
0.35653286823,
1.959398817298456
],
[
2.8083763240852253,
2.48414013177,
5.873740369101644
],
[
5.343943420246147,
5.324813131769999,
5.86928428630792
],
[
2.717439914777124,
0,
3.9143415518031874
],
[
5.434879829554248,
2.840673,
-0.0013611408389374606
],
[
2.717439914777124,
3.0796986359327056e-33,
7.829363674025844
],
[
-1.7394105484371544e-16,
2.840673,
3.9150221222226564
],
[
1.0712365539244613,
4.539509080919999,
0.4149511299347719
],
[
1.6462033608526625,
1.6988360809199998,
3.4993904218684153
],
[
4.369002067141729,
1.14214939311,
4.332334169848949
],
[
3.7833176771896437,
3.982822393109999,
7.410690485560614
],
[
4.363643275629787,
1.14183691908,
7.413731973671603
],
[
3.788676468701584,
3.98250991908,
4.32929268173796
],
[
1.06587776241252,
4.53919660689,
3.496348933757426
],
[
1.6515621523646038,
1.6985236068899998,
0.4179926180457612
],
[
3.271346562365804,
5.495781876947999,
1.942253165714221
],
[
4.880973181965568,
2.655108876948,
1.9707272452500295
],
[
2.163533267188444,
0.18556412305199996,
5.886429937892155
],
[
0.5539066475886802,
3.026237123051999,
5.857955858356346
]
] |
[
[
5.434879829554248,
0,
-0.0013611408389376345
],
[
-3.478821096874309e-16,
5.681346,
3.478821096874309e-16
],
[
0,
0,
7.830044244445313
]
] |
[
62,
62,
62,
62,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.03323
| 1.3222
| 0
| 14
| 14
|
[
"Fe",
"O",
"Sm",
"V"
] |
mp-989511
|
mp-989511
|
Cs2AsBrCl6
|
# generated using pymatgen
data_Cs2AsBrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80062240
_cell_length_b 7.80062240
_cell_length_c 7.80062240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AsBrCl6
_chemical_formula_sum 'Cs2 As1 Br1 Cl6'
_cell_volume 335.63927192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.21418100 0.78581900 0.78581900 1
Cl Cl5 1 0.21418100 0.78581900 0.21418100 1
Cl Cl6 1 0.78581900 0.21418100 0.78581900 1
Cl Cl7 1 0.78581900 0.78581900 0.21418100 1
Cl Cl8 1 0.21418100 0.21418100 0.78581900 1
Cl Cl9 1 0.78581900 0.21418100 0.21418100 1
|
# generated using pymatgen
data_Cs2AsBrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.03174599
_cell_length_b 11.03174599
_cell_length_c 11.03174599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AsBrCl6
_chemical_formula_sum 'Cs8 As4 Br4 Cl24'
_cell_volume 1342.55708513
_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
As As8 1 0.00000000 0.00000000 0.00000000 1.0
As As9 1 0.00000000 0.50000000 0.50000000 1.0
As As10 1 0.50000000 0.00000000 0.50000000 1.0
As As11 1 0.50000000 0.50000000 0.00000000 1.0
Br Br12 1 0.00000000 0.50000000 0.00000000 1.0
Br Br13 1 0.00000000 0.00000000 0.50000000 1.0
Br Br14 1 0.50000000 0.50000000 0.50000000 1.0
Br Br15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.78581900 0.00000000 1.0
Cl Cl17 1 0.00000000 0.50000000 0.71418100 1.0
Cl Cl18 1 0.00000000 0.50000000 0.28581900 1.0
Cl Cl19 1 0.78581900 0.00000000 0.00000000 1.0
Cl Cl20 1 0.71418100 0.50000000 0.00000000 1.0
Cl Cl21 1 0.00000000 0.21418100 0.00000000 1.0
Cl Cl22 1 0.00000000 0.28581900 0.50000000 1.0
Cl Cl23 1 0.00000000 0.00000000 0.21418100 1.0
Cl Cl24 1 0.00000000 0.00000000 0.78581900 1.0
Cl Cl25 1 0.78581900 0.50000000 0.50000000 1.0
Cl Cl26 1 0.71418100 0.00000000 0.50000000 1.0
Cl Cl27 1 0.00000000 0.71418100 0.50000000 1.0
Cl Cl28 1 0.50000000 0.78581900 0.50000000 1.0
Cl Cl29 1 0.50000000 0.50000000 0.21418100 1.0
Cl Cl30 1 0.50000000 0.50000000 0.78581900 1.0
Cl Cl31 1 0.28581900 0.00000000 0.50000000 1.0
Cl Cl32 1 0.21418100 0.50000000 0.50000000 1.0
Cl Cl33 1 0.50000000 0.21418100 0.50000000 1.0
Cl Cl34 1 0.50000000 0.28581900 0.00000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.71418100 1.0
Cl Cl36 1 0.50000000 0.00000000 0.28581900 1.0
Cl Cl37 1 0.28581900 0.50000000 0.00000000 1.0
Cl Cl38 1 0.21418100 0.00000000 0.00000000 1.0
Cl Cl39 1 0.50000000 0.71418100 0.00000000 1.0
|
[
[
6.755537163729937,
4.776886139031174,
11.7009336
],
[
2.251845721243313,
1.59229537967706,
3.900311200000002
],
[
0,
0,
0
],
[
4.503691442486625,
3.184590759354117,
7.800622400000001
],
[
5.790932026886709,
1.364157666858448,
10.030188493745602
],
[
3.21645085808654,
5.005023851849785,
10.0301884937456
],
[
5.790932026886709,
1.364157666858448,
5.571056306254402
],
[
7.078172611286794,
5.005023851849785,
7.800622400000003
],
[
1.9292102736864554,
1.364157666858448,
7.8006224
],
[
3.21645085808654,
5.005023851849785,
5.571056306254401
]
] |
[
[
6.755537163729937,
0,
3.900311200000001
],
[
2.251845721243312,
6.369181518708231,
3.9003112000000004
],
[
0,
0,
7.800622399999999
]
] |
[
55,
55,
33,
35,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.436207
| 0.0665
| 0.056213
| 225
| 225
|
[
"As",
"Br",
"Cl",
"Cs"
] |
mp-1102205
|
mp-1102205
|
TmFe4B
|
# generated using pymatgen
data_TmFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03323939
_cell_length_b 5.03076591
_cell_length_c 7.02387500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01626182
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmFe4B
_chemical_formula_sum 'Tm2 Fe8 B2'
_cell_volume 153.99900432
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99997600 0.00000000 0.00000000 1
Tm Tm1 1 0.99998800 0.00000000 0.50000000 1
Fe Fe2 1 0.33324700 0.66653800 0.00000000 1
Fe Fe3 1 0.66670900 0.33346200 0.00000000 1
Fe Fe4 1 0.49998500 0.00000000 0.28607300 1
Fe Fe5 1 0.49998500 0.50000100 0.28602200 1
Fe Fe6 1 0.99998400 0.49999900 0.28602200 1
Fe Fe7 1 0.49998500 0.00000000 0.71392700 1
Fe Fe8 1 0.49998500 0.50000100 0.71397800 1
Fe Fe9 1 0.99998400 0.49999900 0.71397800 1
B B10 1 0.33342600 0.66687800 0.50000000 1
B B11 1 0.66654700 0.33312200 0.50000000 1
|
# generated using pymatgen
data_TmFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03200265
_cell_length_b 5.03200265
_cell_length_c 7.02387500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmFe4B
_chemical_formula_sum 'Tm2 Fe8 B2'
_cell_volume 154.02425898
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.33333333 0.66666667 0.00000000 1.0
Fe Fe3 1 0.66666667 0.33333333 0.00000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.28607300 1.0
Fe Fe5 1 0.50000000 0.50000000 0.28607300 1.0
Fe Fe6 1 0.00000000 0.50000000 0.28607300 1.0
Fe Fe7 1 0.50000000 0.00000000 0.71392700 1.0
Fe Fe8 1 0.50000000 0.50000000 0.71392700 1.0
Fe Fe9 1 0.00000000 0.50000000 0.71392700 1.0
B B10 1 0.33333333 0.66666667 0.50000000 1.0
B B11 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0.00006042857254241461,
0.00010459676335611309,
4.1595495570311707e-20
],
[
0.000030214286271207307,
0.000052298381678056544,
3.5119375
],
[
2.5167484999452663,
1.452548327320309,
1.0528585694020704e-15
],
[
0.0013260643234974821,
2.906026403648228,
6.80436707598769e-16
],
[
1.2589663624902174,
2.179164609560607,
5.014534007125001
],
[
2.5154183562887473,
0.00006973117557036298,
5.0148922247500005
],
[
-1.2564117080835018,
2.1791646095606074,
5.0148922247500005
],
[
1.2589663624902174,
2.179164609560607,
2.0093409928750012
],
[
2.5154183562887473,
0.00006973117557036298,
2.0089827752500007
],
[
-1.2564117080835018,
2.1791646095606074,
2.0089827752500002
],
[
2.515443414443827,
1.453249997274489,
3.511937500000001
],
[
0.00248175696504076,
2.905066147251307,
3.511937500000001
]
] |
[
[
5.030766202679844,
0,
1.4251000803127739e-15
],
[
-2.512909013415087,
4.35819847316702,
3.080455684470561e-16
],
[
0,
0,
7.023875
]
] |
[
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5
] |
[
1,
1,
1
] | -0.258686
| 0
| 0
| 191
| 191
|
[
"B",
"Fe",
"Tm"
] |
mp-756423
|
mp-756423
|
Li2Co3BiO8
|
# generated using pymatgen
data_Li2Co3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08145441
_cell_length_b 6.08145441
_cell_length_c 6.08145455
_cell_angle_alpha 56.91512098
_cell_angle_beta 56.91512098
_cell_angle_gamma 56.91512655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Co3BiO8
_chemical_formula_sum 'Li2 Co3 Bi1 O8'
_cell_volume 147.72306464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.11921400 0.11921400 0.11921400 1
Li Li1 1 0.88078600 0.88078600 0.88078600 1
Co Co2 1 0.00000000 0.50000000 0.50000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Bi Bi5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.24619700 0.71428800 0.24619700 1
O O7 1 0.71428800 0.24619700 0.24619700 1
O O8 1 0.73341000 0.73341000 0.73341000 1
O O9 1 0.24619700 0.24619700 0.71428800 1
O O10 1 0.75380300 0.75380300 0.28571200 1
O O11 1 0.26659000 0.26659000 0.26659000 1
O O12 1 0.28571200 0.75380300 0.75380300 1
O O13 1 0.75380300 0.28571200 0.75380300 1
|
# generated using pymatgen
data_Li2Co3BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79571978
_cell_length_b 5.79571978
_cell_length_c 15.23435900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Co3BiO8
_chemical_formula_sum 'Li6 Co9 Bi3 O24'
_cell_volume 443.16920609
_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 0.11921400 1.0
Li Li1 1 0.66666667 0.33333333 0.21411933 1.0
Li Li2 1 0.66666667 0.33333333 0.45254733 1.0
Li Li3 1 0.33333333 0.66666667 0.54745267 1.0
Li Li4 1 0.33333333 0.66666667 0.78588067 1.0
Li Li5 1 0.00000000 0.00000000 0.88078600 1.0
Co Co6 1 0.00000000 0.50000000 0.00000000 1.0
Co Co7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.50000000 0.00000000 0.00000000 1.0
Co Co9 1 0.66666667 0.83333333 0.33333333 1.0
Co Co10 1 0.16666667 0.83333333 0.33333333 1.0
Co Co11 1 0.16666667 0.33333333 0.33333333 1.0
Co Co12 1 0.33333333 0.16666667 0.66666667 1.0
Co Co13 1 0.83333333 0.16666667 0.66666667 1.0
Co Co14 1 0.83333333 0.66666667 0.66666667 1.0
Bi Bi15 1 0.33333333 0.66666667 0.16666667 1.0
Bi Bi16 1 1.00000000 1.00000000 0.50000000 1.0
Bi Bi17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.17730300 0.82269700 0.06889400 1.0
O O19 1 0.64539400 0.82269700 0.06889400 1.0
O O20 1 0.66666667 0.33333333 0.06674333 1.0
O O21 1 0.17730300 0.35460600 0.06889400 1.0
O O22 1 0.48936367 0.97872733 0.26443933 1.0
O O23 1 0.00000000 0.00000000 0.26659000 1.0
O O24 1 0.02127267 0.51063633 0.26443933 1.0
O O25 1 0.48936367 0.51063633 0.26443933 1.0
O O26 1 0.84396967 0.15603033 0.40222733 1.0
O O27 1 0.31206067 0.15603033 0.40222733 1.0
O O28 1 0.33333333 0.66666667 0.40007667 1.0
O O29 1 0.84396967 0.68793933 0.40222733 1.0
O O30 1 0.15603033 0.31206067 0.59777267 1.0
O O31 1 0.66666667 0.33333333 0.59992333 1.0
O O32 1 0.68793933 0.84396967 0.59777267 1.0
O O33 1 0.15603033 0.84396967 0.59777267 1.0
O O34 1 0.51063633 0.48936367 0.73556067 1.0
O O35 1 0.97872733 0.48936367 0.73556067 1.0
O O36 1 0.00000000 0.00000000 0.73341000 1.0
O O37 1 0.51063633 0.02127267 0.73556067 1.0
O O38 1 0.82269700 0.64539400 0.93110600 1.0
O O39 1 0.33333333 0.66666667 0.93325667 1.0
O O40 1 0.35460600 0.17730300 0.93110600 1.0
O O41 1 0.82269700 0.17730300 0.93110600 1.0
|
[
[
0.8219469396864292,
0.5683131892118114,
4.5649387799594034
],
[
6.072771295474115,
4.198855005897919,
7.039925756539693
],
[
4.347005995652143,
4.76716819510973,
10.224012039874323
],
[
0.8996468780718718,
2.383584097554865,
7.462307046624773
],
[
3.447359117580272,
2.383584097554865,
2.761704993249549
],
[
3.447359117580272,
2.383584097554865,
5.8024322682495475
],
[
4.082581285149273,
1.1736625081314302,
7.477103581138193
],
[
2.5396921589489017,
3.405131035748539,
7.477103581138193
],
[
5.056655300849095,
3.496288825975427,
8.914689023651801
],
[
1.6974589453418205,
1.1736625081314302,
6.184374329143017
],
[
5.1972592898187235,
3.5935056869783,
5.420490207356079
],
[
1.8380629343114496,
1.2708793691343032,
2.6901755128472944
],
[
4.355026076211643,
1.3620371593611915,
4.127760955360903
],
[
2.8121369500112707,
3.5935056869783004,
4.127760955360906
]
] |
[
[
5.0954244790168,
0,
2.7617049932495488
],
[
1.7992937561437437,
4.76716819510973,
2.7617049932495497
],
[
0,
0,
6.08145455
]
] |
[
3,
3,
27,
27,
27,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.568889
| 1.1113
| 0.003027
| 166
| 166
|
[
"Bi",
"Co",
"Li",
"O"
] |
mp-1298313
|
mp-1298313
|
Li2CrO2
|
# generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98615500
_cell_length_b 7.51140545
_cell_length_c 10.41125793
_cell_angle_alpha 110.30085506
_cell_angle_beta 89.99720433
_cell_angle_gamma 101.47002588
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO2
_chemical_formula_sum 'Li8 Cr4 O8'
_cell_volume 214.04223287
_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 0.17913600 0.35829900 0.46289900 1
Li Li1 1 0.42905100 0.85813900 0.71252600 1
Li Li2 1 0.67911700 0.35827100 0.96294000 1
Li Li3 1 0.92906100 0.85814900 0.21252100 1
Li Li4 1 0.82094700 0.64186000 0.53747500 1
Li Li5 1 0.07086800 0.14170100 0.78710100 1
Li Li6 1 0.32094400 0.64184900 0.03747800 1
Li Li7 1 0.57088400 0.14172700 0.28705900 1
Cr Cr8 1 0.49564600 0.99123300 0.49573500 1
Cr Cr9 1 0.75435500 0.50876600 0.75427000 1
Cr Cr10 1 0.99558600 0.99113600 0.99573700 1
Cr Cr11 1 0.25442900 0.50886500 0.25425900 1
O O12 1 0.71435300 0.42879500 0.35884700 1
O O13 1 0.96339100 0.92685700 0.60760900 1
O O14 1 0.21434100 0.42875800 0.85883300 1
O O15 1 0.46337000 0.92683000 0.10759700 1
O O16 1 0.28661000 0.57314300 0.64239000 1
O O17 1 0.53563100 0.07120200 0.89115400 1
O O18 1 0.78661700 0.57317000 0.14240400 1
O O19 1 0.03566200 0.07124500 0.39116600 1
|
# generated using pymatgen
data_Li2CrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41125793
_cell_length_b 2.98615500
_cell_length_c 7.35913654
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.68629022
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO2
_chemical_formula_sum 'Li8 Cr4 O8'
_cell_volume 214.04223361
_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 0.78375700 0.50000000 0.89171500 1.0
Li Li1 1 0.78343150 0.50000000 0.39185600 1.0
Li Li2 1 0.71656850 0.00000000 0.60814400 1.0
Li Li3 1 0.71624300 0.00000000 0.10828500 1.0
Li Li4 1 0.28375700 0.00000000 0.89171500 1.0
Li Li5 1 0.28343150 0.00000000 0.39185600 1.0
Li Li6 1 0.21656850 0.50000000 0.60814400 1.0
Li Li7 1 0.21624300 0.50000000 0.10828500 1.0
Cr Cr8 1 0.50012375 0.50000000 0.25881550 1.0
Cr Cr9 1 0.99987625 0.00000000 0.74118450 1.0
Cr Cr10 1 0.00012375 0.00000000 0.25881550 1.0
Cr Cr11 1 0.49987625 0.50000000 0.74118450 1.0
O O12 1 0.64443175 0.00000000 0.82122350 1.0
O O13 1 0.64416125 0.00000000 0.32315650 1.0
O O14 1 0.85583875 0.50000000 0.67684350 1.0
O O15 1 0.85556825 0.50000000 0.17877650 1.0
O O16 1 0.14443175 0.50000000 0.82122350 1.0
O O17 1 0.14416125 0.50000000 0.32315650 1.0
O O18 1 0.35583875 0.00000000 0.67684350 1.0
O O19 1 0.35556825 0.00000000 0.17877650 1.0
|
[
[
-0.00021152456320958034,
2.466774878381497,
3.8856313145327026
],
[
-0.00046530150171278394,
5.908014611705362,
5.181976045225959
],
[
1.4928510562641002,
2.466582107269675,
9.091832961260232
],
[
1.4926271227174426,
5.908083458531013,
-0.02365818270601937
],
[
1.4928215531134117,
4.419002351214901,
3.92317229822405
],
[
-0.00001545343556376485,
0.9755664041527788,
7.8254377856196555
],
[
-0.00024847446542511283,
4.418926619706685,
-1.282469619260416
],
[
1.4930709908280748,
0.9757454058994706,
2.619376644746842
],
[
-0.0003855643959258392,
6.824324553020596,
2.578065188454853
],
[
1.4927507744726136,
3.5026924098996672,
6.527124800463991
],
[
1.4926576393952287,
6.823656738811784,
7.784040609633213
],
[
-0.00025361025927722586,
3.5033739934736086,
1.32105046784518
],
[
1.4927397166766623,
2.9521174604885694,
2.618678909482187
],
[
1.4925226232069484,
6.381116228211743,
3.910651383595238
],
[
-0.0003183538582127372,
2.951862727233662,
7.824185687368005
],
[
-0.0005772582763290873,
6.380930341782486,
-1.2951050081092168
],
[
-0.00015890668560384483,
3.9459076193910847,
5.194473531696548
],
[
1.4931330593359171,
0.490203167998011,
9.092554122643236
],
[
1.4928991686277238,
3.9460935058203415,
-0.011007186123012182
],
[
0.00008390903841259216,
0.490499209348309,
3.886865183142281
]
] |
[
[
2.986154996445251,
0,
0.00014570539080687123
],
[
-1.4935553434601438,
6.884682565068552,
-2.6060794785563317
],
[
0,
0,
10.41125793
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.07685
| 1.7028
| 0.032387
| 12
| 12
|
[
"Cr",
"Li",
"O"
] |
mp-1097041
|
mp-1097041
|
IrO3
|
# generated using pymatgen
data_IrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10174567
_cell_length_b 5.10174567
_cell_length_c 7.34132100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.27688402
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrO3
_chemical_formula_sum 'Ir4 O12'
_cell_volume 191.03105143
_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
Ir Ir0 1 0.00000000 0.50000000 0.50000000 1
Ir Ir1 1 0.50000000 0.00000000 0.50000000 1
Ir Ir2 1 0.00000000 0.50000000 0.00000000 1
Ir Ir3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.32914100 0.32914100 0.50000000 1
O O5 1 0.67085900 0.67085900 0.00000000 1
O O6 1 0.67085900 0.67085900 0.50000000 1
O O7 1 0.32914100 0.32914100 0.00000000 1
O O8 1 0.17157900 0.82842100 0.07370100 1
O O9 1 0.82842100 0.17157900 0.92629900 1
O O10 1 0.82842100 0.17157900 0.57370100 1
O O11 1 0.17157900 0.82842100 0.42629900 1
O O12 1 0.05187000 0.59799300 0.75000000 1
O O13 1 0.40200700 0.94813000 0.75000000 1
O O14 1 0.94813000 0.40200700 0.25000000 1
O O15 1 0.59799300 0.05187000 0.25000000 1
|
# generated using pymatgen
data_IrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13411600
_cell_length_b 7.29490400
_cell_length_c 7.34132100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrO3
_chemical_formula_sum 'Ir8 O24'
_cell_volume 382.06210307
_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
Ir Ir0 1 0.25000000 0.25000000 0.50000000 1.0
Ir Ir1 1 0.25000000 0.75000000 0.50000000 1.0
Ir Ir2 1 0.25000000 0.25000000 0.00000000 1.0
Ir Ir3 1 0.25000000 0.75000000 0.00000000 1.0
Ir Ir4 1 0.75000000 0.75000000 0.50000000 1.0
Ir Ir5 1 0.75000000 0.25000000 0.50000000 1.0
Ir Ir6 1 0.75000000 0.75000000 0.00000000 1.0
Ir Ir7 1 0.75000000 0.25000000 0.00000000 1.0
O O8 1 0.32914100 0.00000000 0.50000000 1.0
O O9 1 0.67085900 0.00000000 0.00000000 1.0
O O10 1 0.67085900 0.00000000 0.50000000 1.0
O O11 1 0.32914100 0.00000000 0.00000000 1.0
O O12 1 0.50000000 0.32842100 0.07370100 1.0
O O13 1 0.50000000 0.67157900 0.92629900 1.0
O O14 1 0.50000000 0.67157900 0.57370100 1.0
O O15 1 0.50000000 0.32842100 0.42629900 1.0
O O16 1 0.32493150 0.27306150 0.75000000 1.0
O O17 1 0.67506850 0.27306150 0.75000000 1.0
O O18 1 0.67506850 0.72693850 0.25000000 1.0
O O19 1 0.32493150 0.72693850 0.25000000 1.0
O O20 1 0.82914100 0.50000000 0.50000000 1.0
O O21 1 0.17085900 0.50000000 0.00000000 1.0
O O22 1 0.17085900 0.50000000 0.50000000 1.0
O O23 1 0.82914100 0.50000000 0.00000000 1.0
O O24 1 0.00000000 0.82842100 0.07370100 1.0
O O25 1 0.00000000 0.17157900 0.92629900 1.0
O O26 1 0.00000000 0.17157900 0.57370100 1.0
O O27 1 0.00000000 0.82842100 0.42629900 1.0
O O28 1 0.82493150 0.77306150 0.75000000 1.0
O O29 1 0.17506850 0.77306150 0.75000000 1.0
O O30 1 0.17506850 0.22693850 0.25000000 1.0
O O31 1 0.82493150 0.22693850 0.25000000 1.0
|
[
[
2.4371856078491128,
5.100478810439907,
3.6706605000000003
],
[
-0.056843613575443645,
2.5502394052199535,
3.6706605
],
[
2.4371856078491128,
5.100478810439907,
4.685877378622027e-16
],
[
-0.056843613575443645,
2.5502394052199535,
7.341321
],
[
1.6417745439377998,
1.6787766961470012,
3.6706605
],
[
3.3462838989113126,
3.4217021142929056,
4.191417349793326e-16
],
[
3.3462838989113126,
3.4217021142929056,
3.6706605000000003
],
[
1.6417745439377998,
1.6787766961470012,
7.341321
],
[
4.206886908939748,
0.8751350538164688,
6.800258300979
],
[
0.7811715339093648,
4.225343756623438,
0.5410626990209996
],
[
0.7811715339093648,
4.225343756623438,
3.129597800978999
],
[
4.206886908939748,
0.8751350538164688,
4.211723199021001
],
[
3.0449112419679936,
0.26456183589751797,
1.8353302500000002
],
[
4.791415060971853,
2.0504281851485158,
1.8353302499999995
],
[
1.943147200881119,
4.835916974542389,
5.5059907500000005
],
[
0.19664338187725947,
3.0500506252913913,
5.50599075
]
] |
[
[
5.10174567,
0,
3.1239182524146845e-16
],
[
-0.11368722715088729,
5.100478810439907,
3.1239182524146845e-16
],
[
0,
0,
7.341321
]
] |
[
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.982199
| 0
| 0
| 63
| 63
|
[
"Ir",
"O"
] |
mp-1104396
|
mp-1104396
|
La5Ir2
|
# generated using pymatgen
data_La5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18235801
_cell_length_b 9.18235801
_cell_length_c 7.41594157
_cell_angle_alpha 84.00703536
_cell_angle_beta 84.00703536
_cell_angle_gamma 43.32801547
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Ir2
_chemical_formula_sum 'La10 Ir4'
_cell_volume 426.33511054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01428000 0.79934000 0.91158400 1
La La1 1 0.20066000 0.98572000 0.58841600 1
La La2 1 0.98572000 0.20066000 0.08841600 1
La La3 1 0.79934000 0.01428000 0.41158400 1
La La4 1 0.35633300 0.21283100 0.81674600 1
La La5 1 0.78716900 0.64366700 0.68325400 1
La La6 1 0.64366700 0.78716900 0.18325400 1
La La7 1 0.21283100 0.35633300 0.31674600 1
La La8 1 0.57785200 0.42214800 0.75000000 1
La La9 1 0.42214800 0.57785200 0.25000000 1
Ir Ir10 1 0.18391100 0.59286500 0.58004300 1
Ir Ir11 1 0.40713500 0.81608900 0.91995700 1
Ir Ir12 1 0.81608900 0.40713500 0.41995700 1
Ir Ir13 1 0.59286500 0.18391100 0.08004300 1
|
# generated using pymatgen
data_La5Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.06751801
_cell_length_b 6.77957400
_cell_length_c 7.41594157
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.45031823
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Ir2
_chemical_formula_sum 'La20 Ir8'
_cell_volume 852.67022191
_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 0.59319000 0.39253000 0.91158400 1.0
La La1 1 0.90681000 0.89253000 0.58841600 1.0
La La2 1 0.90681000 0.10747000 0.08841600 1.0
La La3 1 0.59319000 0.60747000 0.41158400 1.0
La La4 1 0.71541800 0.92824900 0.81674600 1.0
La La5 1 0.78458200 0.42824900 0.68325400 1.0
La La6 1 0.78458200 0.57175100 0.18325400 1.0
La La7 1 0.71541800 0.07175100 0.31674600 1.0
La La8 1 0.00000000 0.42214800 0.75000000 1.0
La La9 1 0.00000000 0.57785200 0.25000000 1.0
La La10 1 0.09319000 0.89253000 0.91158400 1.0
La La11 1 0.40681000 0.39253000 0.58841600 1.0
La La12 1 0.40681000 0.60747000 0.08841600 1.0
La La13 1 0.09319000 0.10747000 0.41158400 1.0
La La14 1 0.21541800 0.42824900 0.81674600 1.0
La La15 1 0.28458200 0.92824900 0.68325400 1.0
La La16 1 0.28458200 0.07175100 0.18325400 1.0
La La17 1 0.21541800 0.57175100 0.31674600 1.0
La La18 1 0.50000000 0.92214800 0.75000000 1.0
La La19 1 0.50000000 0.07785200 0.25000000 1.0
Ir Ir20 1 0.61161200 0.20447700 0.58004300 1.0
Ir Ir21 1 0.88838800 0.70447700 0.91995700 1.0
Ir Ir22 1 0.88838800 0.29552300 0.41995700 1.0
Ir Ir23 1 0.61161200 0.79552300 0.08004300 1.0
Ir Ir24 1 0.11161200 0.70447700 0.58004300 1.0
Ir Ir25 1 0.38838800 0.20447700 0.91995700 1.0
Ir Ir26 1 0.38838800 0.79552300 0.41995700 1.0
Ir Ir27 1 0.11161200 0.29552300 0.08004300 1.0
|
[
[
0.983933963492754,
6.717458852979084,
0.5033890807980822
],
[
-0.0909973522684839,
4.336035152475846,
6.979616944199792
],
[
5.009205778110661,
0.6515371506575355,
5.401929572565255
],
[
6.0841370938719,
3.032960851160775,
-1.0742982908364562
],
[
4.708517212007326,
6.018598009986195,
1.35360597844593
],
[
2.0350067115000257,
5.034895995468736,
3.805424784137476
],
[
1.2846225295960902,
1.3503979936504247,
4.551712674917407
],
[
3.95813303010339,
2.334100008167885,
2.09989386922586
],
[
3.410202510895509,
5.526747002727465,
-2.026933011294684
],
[
2.582937230707907,
1.8422490009091554,
-1.2501063453419794
],
[
2.3868379305173124,
4.274334548937396,
0.5816475547477448
],
[
0.8758284259189527,
6.779159456517534,
5.960052407708634
],
[
3.6063018110861034,
3.094661454699224,
5.323671098615592
],
[
5.117311315684463,
0.5898365471190858,
-0.054733754345297606
]
] |
[
[
6.3006964664535925,
0,
-2.5027680030137653
],
[
-0.3075567248501768,
7.36899600363662,
-0.7742713536228979
],
[
0,
0,
9.18235801
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.558573
| 0
| 0
| 15
| 15
|
[
"Ir",
"La"
] |
mp-866194
|
mp-866194
|
Li2MgCd
|
# generated using pymatgen
data_Li2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74380686
_cell_length_b 4.74380686
_cell_length_c 4.74380686
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgCd
_chemical_formula_sum 'Li2 Mg1 Cd1'
_cell_volume 75.48592805
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70875600
_cell_length_b 6.70875600
_cell_length_c 6.70875600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2MgCd
_chemical_formula_sum 'Li8 Mg4 Cd4'
_cell_volume 301.94371203
_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
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.10825725140689,
2.9049765613286187,
7.115710290000001
],
[
1.3694190838022966,
0.9683255204428726,
2.3719034300000006
],
[
0,
0,
0
],
[
2.738838167604594,
1.9366510408857451,
4.743806860000001
]
] |
[
[
4.10825725140689,
0,
2.3719034300000006
],
[
1.3694190838022968,
3.873302081771492,
2.3719034300000006
],
[
0,
0,
4.74380686
]
] |
[
3,
3,
12,
48
] |
[
1,
1,
1
] | -0.174372
| 0
| 0.008173
| 225
| 225
|
[
"Li",
"Mg",
"Cd"
] |
mp-1209531
|
mp-1209531
|
Rb2CdI4
|
# generated using pymatgen
data_Rb2CdI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42428218
_cell_length_b 8.58474600
_cell_length_c 10.30557359
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.15888377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CdI4
_chemical_formula_sum 'Rb4 Cd2 I8'
_cell_volume 708.18332460
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21801600 0.25000000 0.55142400 1
Rb Rb1 1 0.78198400 0.75000000 0.44857600 1
Rb Rb2 1 0.26113800 0.25000000 0.06703100 1
Rb Rb3 1 0.73886200 0.75000000 0.93296900 1
Cd Cd4 1 0.77453600 0.25000000 0.70053300 1
Cd Cd5 1 0.22546400 0.75000000 0.29946700 1
I I6 1 0.59149100 0.25000000 0.41992500 1
I I7 1 0.40850900 0.75000000 0.58007500 1
I I8 1 0.99965300 0.00531300 0.23837700 1
I I9 1 0.00034700 0.99468700 0.76162300 1
I I10 1 0.00034700 0.50531300 0.76162300 1
I I11 1 0.99965300 0.49468700 0.23837700 1
I I12 1 0.57216200 0.25000000 0.87334200 1
I I13 1 0.42783800 0.75000000 0.12665800 1
|
# generated using pymatgen
data_Rb2CdI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42428218
_cell_length_b 8.58474600
_cell_length_c 10.30557359
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.15888377
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CdI4
_chemical_formula_sum 'Rb4 Cd2 I8'
_cell_volume 708.18332428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78198400 0.75000000 0.44857600 1.0
Rb Rb1 1 0.21801600 0.25000000 0.55142400 1.0
Rb Rb2 1 0.73886200 0.75000000 0.93296900 1.0
Rb Rb3 1 0.26113800 0.25000000 0.06703100 1.0
Cd Cd4 1 0.22546400 0.75000000 0.29946700 1.0
Cd Cd5 1 0.77453600 0.25000000 0.70053300 1.0
I I6 1 0.40850900 0.75000000 0.58007500 1.0
I I7 1 0.59149100 0.25000000 0.41992500 1.0
I I8 1 0.00034700 0.99468700 0.76162300 1.0
I I9 1 0.99965300 0.00531300 0.23837700 1.0
I I10 1 0.99965300 0.49468700 0.23837700 1.0
I I11 1 0.00034700 0.50531300 0.76162300 1.0
I I12 1 0.42783800 0.75000000 0.12665800 1.0
I I13 1 0.57216200 0.25000000 0.87334200 1.0
|
[
[
1.745156762446895,
2.1461865,
5.110349660420819
],
[
6.259561985016114,
6.4385595,
2.569770059811177
],
[
2.090336244274995,
2.1461865,
0.005187130667813036
],
[
5.914382503188014,
6.4385595,
7.674932589564183
],
[
6.19994283978501,
2.1461865,
5.185885845248839
],
[
1.8047759076779994,
6.4385595,
2.494233874983157
],
[
4.734719096655643,
2.1461865,
2.7746356548978035
],
[
3.269999650807366,
6.4385595,
4.905484065334193
],
[
8.00194111005764,
0.045610755498000005,
-0.16793112161176443
],
[
0.002777637405369141,
8.539135244502,
7.848050841843762
],
[
0.0027776374053693985,
4.3379837554980005,
7.848050841843762
],
[
8.00194111005764,
4.246762244502,
-0.167931121611764
],
[
4.5799958879859295,
2.1461865,
7.498105313203579
],
[
3.4247228594770784,
6.4385595,
0.18201440702841712
]
] |
[
[
8.00471874746301,
0,
-2.625453869768004
],
[
-5.256640855196523e-16,
8.584746,
5.256640855196523e-16
],
[
0,
0,
10.30557359
]
] |
[
37,
37,
37,
37,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.354422
| 2.8477
| 0
| 11
| 11
|
[
"Cd",
"I",
"Rb"
] |
mp-1186767
|
mp-1186767
|
Ta2NbRe
|
# generated using pymatgen
data_Ta2NbRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59922757
_cell_length_b 4.59922757
_cell_length_c 4.59922757
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2NbRe
_chemical_formula_sum 'Ta2 Nb1 Re1'
_cell_volume 68.79227911
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.75000000 0.75000000 0.75000000 1
Nb Nb2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ta2NbRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50429001
_cell_length_b 6.50429001
_cell_length_c 6.50429001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2NbRe
_chemical_formula_sum 'Ta8 Nb4 Re4'
_cell_volume 275.16911721
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta2 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta4 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta6 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta7 1 0.25000000 0.75000000 0.25000000 1.0
Nb Nb8 1 0.00000000 0.50000000 0.00000000 1.0
Nb Nb9 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb10 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.9830479134057724,
2.81644018936015,
6.898841355
],
[
1.327682637801924,
0.9388133964533831,
2.299613785
],
[
2.6553652756038484,
1.8776267929067672,
4.59922757
],
[
0,
0,
0
]
] |
[
[
3.9830479134057724,
0,
2.2996137850000005
],
[
1.327682637801924,
3.7552535858135325,
2.299613785
],
[
0,
0,
4.599227569999999
]
] |
[
73,
73,
41,
75
] |
[
1,
1,
1
] | -0.24474
| 0
| 0
| 225
| 225
|
[
"Nb",
"Re",
"Ta"
] |
mp-557373
|
mp-557373
|
Cu2WS4
|
# generated using pymatgen
data_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56233402
_cell_length_b 6.56233402
_cell_length_c 6.56233402
_cell_angle_alpha 130.86267016
_cell_angle_beta 130.86267016
_cell_angle_gamma 72.03135831
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2WS4
_chemical_formula_sum 'Cu2 W1 S4'
_cell_volume 158.06681266
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.00000000 0.50000000 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
W W2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.88533000 0.35984500 0.00000000 1
S S4 1 0.35984500 0.88533000 0.00000000 1
S S5 1 0.11467000 0.11467000 0.47451500 1
S S6 1 0.64015500 0.64015500 0.52548500 1
|
# generated using pymatgen
data_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45702000
_cell_length_b 5.45702000
_cell_length_c 10.61596800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2WS4
_chemical_formula_sum 'Cu4 W2 S8'
_cell_volume 316.13362544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1.0
W W4 1 0.00000000 0.00000000 0.00000000 1.0
W W5 1 0.50000000 0.50000000 0.50000000 1.0
S S6 1 0.76274250 0.76274250 0.87741250 1.0
S S7 1 0.23725750 0.23725750 0.87741250 1.0
S S8 1 0.26274250 0.73725750 0.62258750 1.0
S S9 1 0.73725750 0.26274250 0.62258750 1.0
S S10 1 0.26274250 0.26274250 0.37741250 1.0
S S11 1 0.73725750 0.73725750 0.37741250 1.0
S S12 1 0.76274250 0.23725750 0.12258750 1.0
S S13 1 0.23725750 0.76274250 0.12258750 1.0
|
[
[
2.48148062922024,
1.489315698663616e-16,
-1.1344693512773825
],
[
4.444310942863818,
2.426674259575473,
3.1589259656119353
],
[
0,
0,
0
],
[
3.4755051231561396,
4.296815044459907,
-2.408598760696458
],
[
1.412629348426147,
1.7464531978738722,
-0.024012251888226917
],
[
-0.09493041803058559,
3.106895321277074,
3.2407621197788536
],
[
3.058117201022614,
0.5565334746910394,
3.240762120363105
]
] |
[
[
4.96296125844048,
0,
-2.2689387025547654
],
[
-1.0373006311533228,
4.853348519150946,
-2.2689387036665964
],
[
0,
0,
6.562334019999999
]
] |
[
29,
29,
74,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.742892
| 1.6795
| 0.006088
| 121
| 121
|
[
"Cu",
"W",
"S"
] |
mp-1105827
|
mp-1105827
|
Pr3Cu3Sb4
|
# generated using pymatgen
data_Pr3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49587895
_cell_length_b 8.49587895
_cell_length_c 8.49587895
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Cu3Sb4
_chemical_formula_sum 'Pr6 Cu6 Sb8'
_cell_volume 472.06636448
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.25000000 0.12500000 1
Pr Pr1 1 0.62500000 0.75000000 0.37500000 1
Pr Pr2 1 0.25000000 0.12500000 0.87500000 1
Pr Pr3 1 0.75000000 0.37500000 0.62500000 1
Pr Pr4 1 0.12500000 0.87500000 0.25000000 1
Pr Pr5 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
Sb Sb12 1 0.65964300 0.50000000 0.00000000 1
Sb Sb13 1 0.50000000 0.00000000 0.65964300 1
Sb Sb14 1 0.00000000 0.65964300 0.50000000 1
Sb Sb15 1 0.84035700 0.84035700 0.84035700 1
Sb Sb16 1 0.50000000 0.00000000 0.15964300 1
Sb Sb17 1 0.15964300 0.50000000 0.00000000 1
Sb Sb18 1 0.00000000 0.15964300 0.50000000 1
Sb Sb19 1 0.34035700 0.34035700 0.34035700 1
|
# generated using pymatgen
data_Pr3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81019600
_cell_length_b 9.81019600
_cell_length_c 9.81019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Cu3Sb4
_chemical_formula_sum 'Pr12 Cu12 Sb16'
_cell_volume 944.13272841
_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 0.37500000 0.50000000 0.75000000 1.0
Pr Pr1 1 0.12500000 0.50000000 0.25000000 1.0
Pr Pr2 1 0.50000000 0.75000000 0.37500000 1.0
Pr Pr3 1 0.50000000 0.25000000 0.12500000 1.0
Pr Pr4 1 0.75000000 0.37500000 0.50000000 1.0
Pr Pr5 1 0.25000000 0.12500000 0.50000000 1.0
Pr Pr6 1 0.87500000 0.00000000 0.25000000 1.0
Pr Pr7 1 0.62500000 0.00000000 0.75000000 1.0
Pr Pr8 1 0.00000000 0.25000000 0.87500000 1.0
Pr Pr9 1 0.00000000 0.75000000 0.62500000 1.0
Pr Pr10 1 0.25000000 0.87500000 0.00000000 1.0
Pr Pr11 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
Sb Sb24 1 0.07982150 0.57982150 0.92017850 1.0
Sb Sb25 1 0.57982150 0.92017850 0.07982150 1.0
Sb Sb26 1 0.92017850 0.07982150 0.57982150 1.0
Sb Sb27 1 0.42017850 0.42017850 0.42017850 1.0
Sb Sb28 1 0.32982150 0.17017850 0.82982150 1.0
Sb Sb29 1 0.82982150 0.32982150 0.17017850 1.0
Sb Sb30 1 0.17017850 0.82982150 0.32982150 1.0
Sb Sb31 1 0.17017850 0.17017850 0.17017850 1.0
Sb Sb32 1 0.57982150 0.07982150 0.42017850 1.0
Sb Sb33 1 0.07982150 0.42017850 0.57982150 1.0
Sb Sb34 1 0.42017850 0.57982150 0.07982150 1.0
Sb Sb35 1 0.92017850 0.92017850 0.92017850 1.0
Sb Sb36 1 0.82982150 0.67017850 0.32982150 1.0
Sb Sb37 1 0.32982150 0.82982150 0.67017850 1.0
Sb Sb38 1 0.67017850 0.32982150 0.82982150 1.0
Sb Sb39 1 0.67017850 0.67017850 0.67017850 1.0
|
[
[
6.508118087087869,
0.8671070143073267,
3.5399495614798226
],
[
3.504371277662699,
2.6013210429219797,
-0.7079899130493263
],
[
2.2148996571267033e-16,
1.7342140286146541,
2.1239697375000004
],
[
4.440892098500626e-16,
5.20264208584396,
-2.123969737499999
],
[
3.504371277662698,
4.335535071536633,
3.5399495619506736
],
[
-1.501873404712585,
6.069749100151287,
2.1239697377354263
],
[
0.5006244682375285,
4.3355350715366345,
3.539949562421525
],
[
-2.503122341187642,
6.069749100151287,
-0.7079899121076236
],
[
4.004995745900227,
1.7342140286146535,
4.9559293868721985
],
[
4.004995745900227,
5.2026420858439595,
0.7079899118721988
],
[
5.506869150612812,
0.8671070143073266,
0.7079899116367729
],
[
0.5006244682375285,
2.601321042921981,
-0.707989912578475
],
[
6.007493618850338,
3.4684280572293065,
1.356307602273147
],
[
1.363128337087364,
2.3610075365487915,
5.211816765381374
],
[
3.365626210037477,
1.1074205206805163,
2.3798571150674728
],
[
-2.7262566741747274,
6.936856114458614,
-3.2840621839775963
],
[
3.365626210037476,
5.829435593778097,
-1.8680823599325267
],
[
6.00749361885034,
3.4684280572293065,
-2.8916318727268515
],
[
1.363128337087363,
4.575848577909824,
0.9638772903813733
],
[
5.283734817625727,
1.6048564512518573e-16,
-1.868082360233199
]
] |
[
[
8.009991491800454,
0,
-2.8319596512556027
],
[
-4.004995745900228,
6.936856114458614,
-2.8319596493721986
],
[
0,
0,
8.49587895
]
] |
[
59,
59,
59,
59,
59,
59,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.846519
| 0.3681
| 0
| 220
| 220
|
[
"Cu",
"Pr",
"Sb"
] |
mp-1189715
|
mp-1189715
|
Er5Ir3
|
# generated using pymatgen
data_Er5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15535800
_cell_length_b 8.27468935
_cell_length_c 8.27356296
_cell_angle_alpha 120.00450317
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ir3
_chemical_formula_sum 'Er10 Ir6'
_cell_volume 364.92911550
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.49999700 0.33339800 0.66681700 1
Er Er1 1 0.49999700 0.66658100 0.33318300 1
Er Er2 1 0.99999700 0.66660200 0.33318300 1
Er Er3 1 0.99999700 0.33341900 0.66681700 1
Er Er4 1 0.75003100 0.26182300 0.00000000 1
Er Er5 1 0.74998600 0.73817200 0.73812700 1
Er Er6 1 0.74998600 0.00004500 0.26187300 1
Er Er7 1 0.25003100 0.73817700 0.00000000 1
Er Er8 1 0.24998600 0.26182800 0.26187300 1
Er Er9 1 0.24998600 0.99995500 0.73812700 1
Ir Ir10 1 0.75000500 0.61116500 0.00000000 1
Ir Ir11 1 0.74999900 0.38893300 0.38894300 1
Ir Ir12 1 0.74999900 0.99999100 0.61105700 1
Ir Ir13 1 0.25000500 0.38883500 0.00000000 1
Ir Ir14 1 0.24999900 0.61106700 0.61105700 1
Ir Ir15 1 0.24999900 0.00000900 0.38894300 1
|
# generated using pymatgen
data_Er5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27356299
_cell_length_b 8.27356299
_cell_length_c 6.15535800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Ir3
_chemical_formula_sum 'Er10 Ir6'
_cell_volume 364.89600133
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.33333333 0.66666667 0.50000000 1.0
Er Er1 1 0.66666667 0.33333333 0.50000000 1.0
Er Er2 1 0.66666667 0.33333333 0.00000000 1.0
Er Er3 1 0.33333333 0.66666667 0.00000000 1.0
Er Er4 1 0.26176450 0.26176450 0.25000000 1.0
Er Er5 1 0.73823550 0.00000000 0.25000000 1.0
Er Er6 1 0.00000000 0.73823550 0.25000000 1.0
Er Er7 1 0.73823550 0.73823550 0.75000000 1.0
Er Er8 1 0.26176450 0.00000000 0.75000000 1.0
Er Er9 1 0.00000000 0.26176450 0.75000000 1.0
Ir Ir10 1 0.61110650 0.61110650 0.25000000 1.0
Ir Ir11 1 0.38889350 0.00000000 0.25000000 1.0
Ir Ir12 1 0.00000000 0.38889350 0.25000000 1.0
Ir Ir13 1 0.38889350 0.38889350 0.75000000 1.0
Ir Ir14 1 0.61110650 0.00000000 0.75000000 1.0
Ir Ir15 1 0.00000000 0.61110650 0.75000000 1.0
|
[
[
3.077697466073999,
4.776713939262219,
0.0017271423781303192
],
[
3.0776974660739995,
2.389202530017717,
4.136267635871682
],
[
0.00001846607399970136,
2.388588662731394,
4.135913155096442
],
[
0.00001846607399955514,
4.776563458176467,
0.0016402463126038106
],
[
1.5386486839020004,
5.289603639867219,
3.0545084267471503
],
[
1.5389256750120002,
1.8761981771569065,
7.190360351952466
],
[
1.538925675012,
7.165443528724716,
-1.9692185306463308
],
[
4.616327683902,
1.8761623483269663,
1.083399455437137
],
[
4.616604675012,
5.289567811037278,
-3.05245246976818
],
[
4.616604675012,
0.00032245946946766855,
6.107126412830618
],
[
1.5388087232100003,
2.786300618019486,
1.6089634113691267
],
[
1.5388456553579999,
4.378763125107856,
-2.5270796058060143
],
[
1.5388456553579994,
0.00006449189389321549,
5.0556558028196585
],
[
4.616487723210001,
4.379465370174699,
2.52894447081516
],
[
4.616524655358,
2.787002863086328,
6.664987487990301
],
[
4.616524655358,
7.165701496300291,
-0.9177479206353724
]
] |
[
[
6.155358,
0,
3.769069736153027e-16
],
[
-4.387766190440489e-16,
7.165765988194185,
-4.135655077815713
],
[
0,
0,
8.27356296
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.823784
| 0
| 0.035936
| 193
| 193
|
[
"Er",
"Ir"
] |
mp-1226906
|
mp-1226906
|
Ce2Fe3Rh
|
# generated using pymatgen
data_Ce2Fe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27964063
_cell_length_b 5.27964063
_cell_length_c 5.27964066
_cell_angle_alpha 56.32332067
_cell_angle_beta 56.32332067
_cell_angle_gamma 56.32331792
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Fe3Rh
_chemical_formula_sum 'Ce2 Fe3 Rh1'
_cell_volume 95.21264954
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.12142400 0.12142400 0.12142400 1
Ce Ce1 1 0.87857600 0.87857600 0.87857600 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ce2Fe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98356812
_cell_length_b 4.98356812
_cell_length_c 13.28019551
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Fe3Rh
_chemical_formula_sum 'Ce6 Fe9 Rh3'
_cell_volume 285.63794392
_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 0.33333333 0.66666667 0.78809067 1.0
Ce Ce1 1 0.00000000 0.00000000 0.87857600 1.0
Ce Ce2 1 0.00000000 0.00000000 0.12142400 1.0
Ce Ce3 1 0.66666667 0.33333333 0.21190933 1.0
Ce Ce4 1 0.66666667 0.33333333 0.45475733 1.0
Ce Ce5 1 0.33333333 0.66666667 0.54524267 1.0
Fe Fe6 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.16666667 0.83333333 0.33333333 1.0
Fe Fe10 1 0.66666667 0.83333333 0.33333333 1.0
Fe Fe11 1 0.16666667 0.33333333 0.33333333 1.0
Fe Fe12 1 0.83333333 0.16666667 0.66666667 1.0
Fe Fe13 1 0.33333333 0.16666667 0.66666667 1.0
Fe Fe14 1 0.83333333 0.66666667 0.66666667 1.0
Rh Rh15 1 0.66666667 0.33333333 0.83333333 1.0
Rh Rh16 1 0.33333333 0.66666667 0.16666667 1.0
Rh Rh17 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
0.7237902818343603,
0.4983945027770281,
3.927605922559615
],
[
5.237059977046589,
3.6061853395690338,
6.056133804009891
],
[
0.7836197570459984,
2.0522899211730308,
1.1760247666423762
],
[
2.1968053723944765,
5.654707300309541e-17,
1.1760247666423762
],
[
2.980425129440475,
2.052289921173031,
2.352049533284753
],
[
2.980425129440475,
2.052289921173031,
4.991869863284752
]
] |
[
[
4.393610744788953,
0,
2.3520495332847524
],
[
1.5672395140919968,
4.1045798423460615,
2.3520495332847524
],
[
0,
0,
5.27964066
]
] |
[
58,
58,
26,
26,
26,
45
] |
[
1,
1,
1
] | -0.238928
| 0
| 0.058824
| 166
| 166
|
[
"Ce",
"Fe",
"Rh"
] |
mp-16180
|
mp-16180
|
Na6S2O9
|
# generated using pymatgen
data_Na6S2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91765534
_cell_length_b 6.91765534
_cell_length_c 6.91765534
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6S2O9
_chemical_formula_sum 'Na6 S2 O9'
_cell_volume 234.07862771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76429600 0.23570400 0.23570400 1
Na Na1 1 0.23570400 0.76429600 0.23570400 1
Na Na2 1 0.76429600 0.23570400 0.76429600 1
Na Na3 1 0.23570400 0.23570400 0.76429600 1
Na Na4 1 0.76429600 0.76429600 0.23570400 1
Na Na5 1 0.23570400 0.76429600 0.76429600 1
S S6 1 0.25000000 0.25000000 0.25000000 1
S S7 1 0.75000000 0.75000000 0.75000000 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.33820800 0.33820800 0.98537600 1
O O10 1 0.66179200 0.01462400 0.66179200 1
O O11 1 0.66179200 0.66179200 0.66179200 1
O O12 1 0.01462400 0.66179200 0.66179200 1
O O13 1 0.98537600 0.33820800 0.33820800 1
O O14 1 0.33820800 0.98537600 0.33820800 1
O O15 1 0.33820800 0.33820800 0.33820800 1
O O16 1 0.66179200 0.66179200 0.01462400 1
|
# generated using pymatgen
data_Na6S2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78304200
_cell_length_b 9.78304200
_cell_length_c 9.78304200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6S2O9
_chemical_formula_sum 'Na24 S8 O36'
_cell_volume 936.31451131
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.23570400 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.73570400 1.0
Na Na2 1 0.00000000 0.50000000 0.26429600 1.0
Na Na3 1 0.73570400 0.50000000 0.00000000 1.0
Na Na4 1 0.76429600 0.00000000 0.00000000 1.0
Na Na5 1 0.00000000 0.76429600 0.00000000 1.0
Na Na6 1 0.00000000 0.73570400 0.50000000 1.0
Na Na7 1 0.00000000 0.00000000 0.23570400 1.0
Na Na8 1 0.00000000 0.00000000 0.76429600 1.0
Na Na9 1 0.73570400 0.00000000 0.50000000 1.0
Na Na10 1 0.76429600 0.50000000 0.50000000 1.0
Na Na11 1 0.00000000 0.26429600 0.50000000 1.0
Na Na12 1 0.50000000 0.23570400 0.50000000 1.0
Na Na13 1 0.50000000 0.50000000 0.23570400 1.0
Na Na14 1 0.50000000 0.50000000 0.76429600 1.0
Na Na15 1 0.23570400 0.50000000 0.50000000 1.0
Na Na16 1 0.26429600 0.00000000 0.50000000 1.0
Na Na17 1 0.50000000 0.76429600 0.50000000 1.0
Na Na18 1 0.50000000 0.73570400 0.00000000 1.0
Na Na19 1 0.50000000 0.00000000 0.73570400 1.0
Na Na20 1 0.50000000 0.00000000 0.26429600 1.0
Na Na21 1 0.23570400 0.00000000 0.00000000 1.0
Na Na22 1 0.26429600 0.50000000 0.00000000 1.0
Na Na23 1 0.50000000 0.26429600 0.00000000 1.0
S S24 1 0.75000000 0.25000000 0.75000000 1.0
S S25 1 0.75000000 0.25000000 0.25000000 1.0
S S26 1 0.75000000 0.75000000 0.25000000 1.0
S S27 1 0.75000000 0.75000000 0.75000000 1.0
S S28 1 0.25000000 0.25000000 0.25000000 1.0
S S29 1 0.25000000 0.25000000 0.75000000 1.0
S S30 1 0.25000000 0.75000000 0.75000000 1.0
S S31 1 0.25000000 0.75000000 0.25000000 1.0
O O32 1 0.00000000 0.00000000 0.00000000 1.0
O O33 1 0.83820800 0.66179200 0.16179200 1.0
O O34 1 0.83820800 0.33820800 0.16179200 1.0
O O35 1 0.66179200 0.16179200 0.16179200 1.0
O O36 1 0.83820800 0.66179200 0.83820800 1.0
O O37 1 0.66179200 0.83820800 0.16179200 1.0
O O38 1 0.66179200 0.16179200 0.83820800 1.0
O O39 1 0.83820800 0.33820800 0.83820800 1.0
O O40 1 0.66179200 0.83820800 0.83820800 1.0
O O41 1 0.00000000 0.50000000 0.50000000 1.0
O O42 1 0.83820800 0.16179200 0.66179200 1.0
O O43 1 0.83820800 0.83820800 0.66179200 1.0
O O44 1 0.66179200 0.66179200 0.66179200 1.0
O O45 1 0.83820800 0.16179200 0.33820800 1.0
O O46 1 0.66179200 0.33820800 0.66179200 1.0
O O47 1 0.66179200 0.66179200 0.33820800 1.0
O O48 1 0.83820800 0.83820800 0.33820800 1.0
O O49 1 0.66179200 0.33820800 0.33820800 1.0
O O50 1 0.50000000 0.00000000 0.50000000 1.0
O O51 1 0.33820800 0.66179200 0.66179200 1.0
O O52 1 0.33820800 0.33820800 0.66179200 1.0
O O53 1 0.16179200 0.16179200 0.66179200 1.0
O O54 1 0.33820800 0.66179200 0.33820800 1.0
O O55 1 0.16179200 0.83820800 0.66179200 1.0
O O56 1 0.16179200 0.16179200 0.33820800 1.0
O O57 1 0.33820800 0.33820800 0.33820800 1.0
O O58 1 0.16179200 0.83820800 0.33820800 1.0
O O59 1 0.50000000 0.50000000 0.00000000 1.0
O O60 1 0.33820800 0.16179200 0.16179200 1.0
O O61 1 0.33820800 0.83820800 0.16179200 1.0
O O62 1 0.16179200 0.66179200 0.16179200 1.0
O O63 1 0.33820800 0.16179200 0.83820800 1.0
O O64 1 0.16179200 0.33820800 0.16179200 1.0
O O65 1 0.16179200 0.66179200 0.83820800 1.0
O O66 1 0.33820800 0.83820800 0.83820800 1.0
O O67 1 0.16179200 0.33820800 0.83820800 1.0
|
[
[
2.938335689703475,
4.316928716536078,
5.08934670425936
],
[
2.938335689703475,
4.316928716536078,
8.74596397574064
],
[
5.049484655716627,
1.3313132166103439,
5.089346704259361
],
[
1.8827612066969004,
1.3313132166103443,
6.91765534
],
[
6.105059138723203,
4.3169287165360775,
6.917655340000003
],
[
5.049484655716627,
1.3313132166103439,
8.74596397574064
],
[
5.990865259065076,
4.236181449859818,
10.376483010000001
],
[
1.9969550863550272,
1.4120604832866037,
3.4588276700000025
],
[
0,
0,
0
],
[
3.993910172710052,
0.08259989003033252,
6.9176553400000005
],
[
2.701544743383843,
1.9102806077255852,
4.6792127544614415
],
[
6.578641031362471,
1.9102806077255856,
6.917655340000002
],
[
2.701544743383843,
1.9102806077255852,
9.15609792553856
],
[
5.286275602036262,
3.7379613254208373,
4.679212754461443
],
[
5.286275602036262,
3.7379613254208377,
9.156097925538562
],
[
1.409179314057633,
3.737961325420838,
6.917655340000001
],
[
3.9939101727100517,
5.565642043116091,
6.917655340000002
]
] |
[
[
5.990865259065077,
0,
3.4588276700000007
],
[
1.9969550863550243,
5.648241933146425,
3.4588276700000002
],
[
0,
0,
6.917655339999999
]
] |
[
11,
11,
11,
11,
11,
11,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.153975
| 3.1257
| 0
| 225
| 225
|
[
"Na",
"O",
"S"
] |
mp-1188303
|
mp-1188303
|
Sn4Rh
|
# generated using pymatgen
data_Sn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.55333483
_cell_length_b 12.55333483
_cell_length_c 12.55333483
_cell_angle_alpha 150.44991618
_cell_angle_beta 150.44991618
_cell_angle_gamma 42.28137377
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Rh
_chemical_formula_sum 'Sn16 Rh4'
_cell_volume 480.00118939
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.13772000 0.63645700 0.14744800 1
Sn Sn1 1 0.63772000 0.49027300 0.50126300 1
Sn Sn2 1 0.88645700 0.88772000 0.64744800 1
Sn Sn3 1 0.38645700 0.73900900 0.99873700 1
Sn Sn4 1 0.61228000 0.61354300 0.35255200 1
Sn Sn5 1 0.11228000 0.75972700 0.99873700 1
Sn Sn6 1 0.86354300 0.36228000 0.85255200 1
Sn Sn7 1 0.36354300 0.51099100 0.50126300 1
Sn Sn8 1 0.98900900 0.13645700 0.49873700 1
Sn Sn9 1 0.48900900 0.99027300 0.85255200 1
Sn Sn10 1 0.74027300 0.38772000 0.00126300 1
Sn Sn11 1 0.24027300 0.23900900 0.35255200 1
Sn Sn12 1 0.76099100 0.11354300 0.00126300 1
Sn Sn13 1 0.26099100 0.25972700 0.64744800 1
Sn Sn14 1 0.00972700 0.86228000 0.49873700 1
Sn Sn15 1 0.50972700 0.01099100 0.14744800 1
Rh Rh16 1 0.75000000 0.75000000 0.00000000 1
Rh Rh17 1 0.25000000 0.25000000 0.00000000 1
Rh Rh18 1 0.00000000 0.50000000 0.50000000 1
Rh Rh19 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Sn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40281800
_cell_length_b 6.40281800
_cell_length_c 23.41693201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Rh
_chemical_formula_sum 'Sn32 Rh8'
_cell_volume 960.00237955
_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
Sn Sn0 1 0.82435550 0.32309250 0.18663550 1.0
Sn Sn1 1 0.32435550 0.17690750 0.18663550 1.0
Sn Sn2 1 0.82309250 0.82435550 0.43663550 1.0
Sn Sn3 1 0.32309250 0.67564450 0.43663550 1.0
Sn Sn4 1 0.17564450 0.17690750 0.06336450 1.0
Sn Sn5 1 0.67564450 0.32309250 0.06336450 1.0
Sn Sn6 1 0.67690750 0.17564450 0.31336450 1.0
Sn Sn7 1 0.17690750 0.32435550 0.31336450 1.0
Sn Sn8 1 0.67564450 0.82309250 0.18663550 1.0
Sn Sn9 1 0.17564450 0.67690750 0.18663550 1.0
Sn Sn10 1 0.67690750 0.32435550 0.43663550 1.0
Sn Sn11 1 0.17690750 0.17564450 0.43663550 1.0
Sn Sn12 1 0.32435550 0.67690750 0.06336450 1.0
Sn Sn13 1 0.82435550 0.82309250 0.06336450 1.0
Sn Sn14 1 0.82309250 0.67564450 0.31336450 1.0
Sn Sn15 1 0.32309250 0.82435550 0.31336450 1.0
Sn Sn16 1 0.32435550 0.82309250 0.68663550 1.0
Sn Sn17 1 0.82435550 0.67690750 0.68663550 1.0
Sn Sn18 1 0.32309250 0.32435550 0.93663550 1.0
Sn Sn19 1 0.82309250 0.17564450 0.93663550 1.0
Sn Sn20 1 0.67564450 0.67690750 0.56336450 1.0
Sn Sn21 1 0.17564450 0.82309250 0.56336450 1.0
Sn Sn22 1 0.17690750 0.67564450 0.81336450 1.0
Sn Sn23 1 0.67690750 0.82435550 0.81336450 1.0
Sn Sn24 1 0.17564450 0.32309250 0.68663550 1.0
Sn Sn25 1 0.67564450 0.17690750 0.68663550 1.0
Sn Sn26 1 0.17690750 0.82435550 0.93663550 1.0
Sn Sn27 1 0.67690750 0.67564450 0.93663550 1.0
Sn Sn28 1 0.82435550 0.17690750 0.56336450 1.0
Sn Sn29 1 0.32435550 0.32309250 0.56336450 1.0
Sn Sn30 1 0.32309250 0.17564450 0.81336450 1.0
Sn Sn31 1 0.82309250 0.32435550 0.81336450 1.0
Rh Rh32 1 0.50000000 0.50000000 0.25000000 1.0
Rh Rh33 1 0.00000000 0.00000000 0.25000000 1.0
Rh Rh34 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh35 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh36 1 0.00000000 0.00000000 0.75000000 1.0
Rh Rh37 1 0.50000000 0.50000000 0.75000000 1.0
Rh Rh38 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh39 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
0.42616502270533924,
6.116027876397478,
6.025667918149486
],
[
3.8894250975819173,
0.8427733147353149,
6.603416493519218
],
[
5.385216833617084,
1.4761456516087341,
-0.2468748526018194
],
[
2.2256193859112927,
2.3946010068312846,
0.3267365253624189
],
[
3.6788350265972296,
1.6041084553344576,
9.538582323780076
],
[
0.6462385519424451,
0.7012539516110717,
10.59370974967986
],
[
5.341552882013694,
0.06788161473765185,
3.257790263822839
],
[
1.8793806633912757,
5.325535324900651,
2.684178886567142
],
[
5.9119173147259,
3.027973343704703,
5.452056539936345
],
[
2.7534077232742695,
3.930827847428091,
6.029805116014621
],
[
4.264843953674887,
4.564206360410574,
-0.8246015873045872
],
[
1.1052465059690955,
5.4826617156331245,
-0.2509902093403503
],
[
4.384188800683083,
4.692162988027232,
8.479317700015159
],
[
1.3515923260282992,
3.7893084843038456,
9.53444512591494
],
[
-0.15984390437231738,
3.155929971321362,
3.83551699923415
],
[
2.999753543333473,
2.2374746160988113,
3.2619056212699116
],
[
4.320331849413466,
4.6320817990391605,
3.82735341256432
],
[
1.440110616471155,
1.544027266346387,
5.460229414188106
],
[
-0.21533180011089698,
3.0880545326927744,
-0.8164380006347584
],
[
2.6648894328314134,
6.176109065385549,
10.104020827741454
]
] |
[
[
6.191106066106415,
0,
-1.6328760019780562
],
[
-0.430663600221794,
6.176109065385549,
-1.632876001269517
],
[
0,
0,
12.553334829999999
]
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.270286
| 0
| 0
| 142
| 142
|
[
"Rh",
"Sn"
] |
mp-1227445
|
mp-1227445
|
BaSrNdTlCu2O7
|
# generated using pymatgen
data_BaSrNdTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88819500
_cell_length_b 3.91798300
_cell_length_c 12.62761159
_cell_angle_alpha 89.81817029
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrNdTlCu2O7
_chemical_formula_sum 'Ba1 Sr1 Nd1 Tl1 Cu2 O7'
_cell_volume 192.36657505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48424500 0.79774700 1
Sr Sr1 1 0.50000000 0.48337000 0.20745100 1
Nd Nd2 1 0.50000000 0.49659200 0.49537800 1
Tl Tl3 1 0.00000000 0.91381700 0.00799500 1
Cu Cu4 1 0.00000000 0.99455900 0.63170800 1
Cu Cu5 1 0.00000000 0.99572200 0.35442200 1
O O6 1 0.50000000 0.99479000 0.61705400 1
O O7 1 0.00000000 0.49468100 0.61781500 1
O O8 1 0.50000000 0.99639900 0.37278600 1
O O9 1 0.00000000 0.49519900 0.37144600 1
O O10 1 0.00000000 0.99404300 0.83910400 1
O O11 1 0.00000000 0.00568700 0.17514200 1
O O12 1 0.50000000 0.56989600 0.01195300 1
|
# generated using pymatgen
data_BaSrNdTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91798300
_cell_length_b 3.88819500
_cell_length_c 12.62761159
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.18182971
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrNdTlCu2O7
_chemical_formula_sum 'Ba1 Sr1 Nd1 Tl1 Cu2 O7'
_cell_volume 192.36657508
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51575500 0.50000000 0.79774700 1.0
Sr Sr1 1 0.51663000 0.50000000 0.20745100 1.0
Nd Nd2 1 0.50340800 0.50000000 0.49537800 1.0
Tl Tl3 1 0.08618300 0.00000000 0.00799500 1.0
Cu Cu4 1 0.00544100 0.00000000 0.63170800 1.0
Cu Cu5 1 0.00427800 0.00000000 0.35442200 1.0
O O6 1 0.00521000 0.50000000 0.61705400 1.0
O O7 1 0.50531900 0.00000000 0.61781500 1.0
O O8 1 0.00360100 0.50000000 0.37278600 1.0
O O9 1 0.50480100 0.00000000 0.37144600 1.0
O O10 1 0.00595700 0.00000000 0.83910400 1.0
O O11 1 0.99431300 0.00000000 0.17514200 1.0
O O12 1 0.43010400 0.50000000 0.01195300 1.0
|
[
[
1.9440974999999998,
1.8972541239114973,
10.079660270711738
],
[
1.9440974999999998,
1.8938259060498313,
2.625620780002225
],
[
1.9440974999999998,
1.9456292164120605,
6.261615502038269
],
[
-2.1923023504249579e-16,
3.5803014419362778,
0.11231997652071116
],
[
-2.386007300516729e-16,
3.8966456323210252,
7.989329414391303
],
[
-2.388797407981948e-16,
3.9012022236045887,
4.487883967561109
],
[
1.9440974999999998,
3.897550681836505,
7.804287266360264
],
[
-1.1867696913173738e-16,
1.9381419886021816,
7.807678621282842
],
[
1.9440974999999998,
3.903854684738701,
4.7197858444854655
],
[
-1.1880124047025705e-16,
1.940171493576288,
4.696633022176824
],
[
-2.3847693852527107e-16,
3.89462396327346,
10.608239131867858
],
[
-1.3643457570680712e-18,
0.022281457119195214,
2.2116958601415475
],
[
1.9440974999999998,
2.23283159599101,
0.15802381674212243
]
] |
[
[
3.888195,
0,
2.3808327806053716e-16
],
[
-2.399060589182471e-16,
3.9179632704756835,
0.01243380442546062
],
[
0,
0,
12.62761159
]
] |
[
56,
38,
60,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.200834
| 0
| 0.003048
| 6
| 6
|
[
"Ba",
"Cu",
"Nd",
"O",
"Sr",
"Tl"
] |
mp-1078999
|
mp-1078999
|
NdAlH6
|
# generated using pymatgen
data_NdAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25340565
_cell_length_b 4.25340565
_cell_length_c 4.25340625
_cell_angle_alpha 98.46449346
_cell_angle_beta 98.46449346
_cell_angle_gamma 98.46450427
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlH6
_chemical_formula_sum 'Nd1 Al1 H6'
_cell_volume 74.15316885
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.00000000 0.00000000 0.00000000 1
H H2 1 0.29806000 0.93843500 0.29806000 1
H H3 1 0.29806000 0.29806000 0.93843500 1
H H4 1 0.93843500 0.29806000 0.29806000 1
H H5 1 0.70194000 0.06156500 0.70194000 1
H H6 1 0.70194000 0.70194000 0.06156500 1
H H7 1 0.06156500 0.70194000 0.70194000 1
|
# generated using pymatgen
data_NdAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44274197
_cell_length_b 6.44274197
_cell_length_c 6.18840693
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlH6
_chemical_formula_sum 'Nd3 Al3 H18'
_cell_volume 222.45950738
_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
Nd Nd0 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd1 1 0.66666667 0.33333333 0.83333333 1.0
Nd Nd2 1 0.33333333 0.66666667 0.16666667 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
Al Al4 1 0.66666667 0.33333333 0.33333333 1.0
Al Al5 1 0.33333333 0.66666667 0.66666667 1.0
H H6 1 0.78654167 0.21345833 0.51151833 1.0
H H7 1 0.78654167 0.57308333 0.51151833 1.0
H H8 1 0.42691667 0.21345833 0.51151833 1.0
H H9 1 0.21345833 0.78654167 0.48848167 1.0
H H10 1 0.21345833 0.42691667 0.48848167 1.0
H H11 1 0.57308333 0.78654167 0.48848167 1.0
H H12 1 0.45320833 0.54679167 0.84485167 1.0
H H13 1 0.45320833 0.90641667 0.84485167 1.0
H H14 1 0.09358333 0.54679167 0.84485167 1.0
H H15 1 0.88012500 0.11987500 0.82181500 1.0
H H16 1 0.88012500 0.76025000 0.82181500 1.0
H H17 1 0.23975000 0.11987500 0.82181500 1.0
H H18 1 0.11987500 0.88012500 0.17818500 1.0
H H19 1 0.11987500 0.23975000 0.17818500 1.0
H H20 1 0.76025000 0.88012500 0.17818500 1.0
H H21 1 0.54679167 0.45320833 0.15514833 1.0
H H22 1 0.54679167 0.09358333 0.15514833 1.0
H H23 1 0.90641667 0.45320833 0.15514833 1.0
|
[
[
1.7404598969680383,
2.0719661497126682,
1.5006167695978823
],
[
0,
0,
0
],
[
-0.2507084661811915,
2.9087918382586206,
2.507615920343706
],
[
2.4433968401554895,
2.9087918382586206,
-0.6170891568406749
],
[
2.9084081334503558,
0.25512119201412076,
2.507615920343706
],
[
3.731628260117268,
1.2351404611667158,
0.49361761885205824
],
[
1.037522953780587,
1.2351404611667158,
3.6183226960364396
],
[
0.5725116604857209,
3.8888111074112155,
0.49361761885205824
]
] |
[
[
4.20707445846056,
0,
-0.6260863554021179
],
[
-0.7261546645244833,
4.1439322994253365,
-0.626086355402118
],
[
0,
0,
4.25340625
]
] |
[
60,
13,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.411476
| 2.445
| 0
| 166
| 166
|
[
"Al",
"H",
"Nd"
] |
mp-862916
|
mp-862916
|
PmInCu2
|
# generated using pymatgen
data_PmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76652479
_cell_length_b 4.76652479
_cell_length_c 4.76652479
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInCu2
_chemical_formula_sum 'Pm1 In1 Cu2'
_cell_volume 76.57562845
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74088400
_cell_length_b 6.74088400
_cell_length_c 6.74088400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmInCu2
_chemical_formula_sum 'Pm4 In4 Cu8'
_cell_volume 306.30251426
_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 0.50000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7519543706055254,
1.9459255969711242,
4.766524790000001
],
[
0,
0,
0
],
[
4.127931555908288,
2.9188883954566855,
7.149787185000001
],
[
1.3759771853027625,
0.9729627984855619,
2.383262395000001
]
] |
[
[
4.127931555908288,
0,
2.383262395000001
],
[
1.3759771853027625,
3.8918511939422475,
2.3832623950000005
],
[
0,
0,
4.76652479
]
] |
[
61,
49,
29,
29
] |
[
1,
1,
1
] | -0.300937
| 0
| 0
| 225
| 225
|
[
"Cu",
"In",
"Pm"
] |
mp-1076960
|
mp-1076960
|
TmB2Rh3
|
# generated using pymatgen
data_TmB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41094540
_cell_length_b 5.41094540
_cell_length_c 3.12248800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999265
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmB2Rh3
_chemical_formula_sum 'Tm1 B2 Rh3'
_cell_volume 79.17311732
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1
B B1 1 0.66666700 0.33333300 0.50000000 1
B B2 1 0.33333300 0.66666700 0.50000000 1
Rh Rh3 1 0.50000000 0.00000000 0.00000000 1
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1
Rh Rh5 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_TmB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41094540
_cell_length_b 5.41094540
_cell_length_c 3.12248800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmB2Rh3
_chemical_formula_sum 'Tm1 B2 Rh3'
_cell_volume 79.17311149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1.0
B B1 1 0.66666667 0.33333333 0.50000000 1.0
B B2 1 0.33333333 0.66666667 0.50000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh4 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh5 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.561244,
0,
9.559862336440052e-17
],
[
1.5612440000000007,
1.562005507317717,
2.705472499623286
],
[
1.5612440000000012,
3.124011014635434,
-4.0075342891676285e-7
],
[
3.122488000000001,
2.343008260976575,
1.352736049434929
],
[
3.122488000000001,
2.343008260976575,
4.058208749434929
],
[
1.794073617860436e-15,
4.68601652195315,
-6.011301428527319e-7
]
] |
[
[
3.122488,
0,
1.9119724672880103e-16
],
[
1.794073617860436e-15,
4.68601652195315,
-2.7054733011301426
],
[
0,
0,
5.4109454
]
] |
[
69,
5,
5,
45,
45,
45
] |
[
1,
1,
1
] | -0.709539
| 0
| 0.015677
| 191
| 191
|
[
"B",
"Rh",
"Tm"
] |
mp-1186274
|
mp-1186274
|
Nd3Mg
|
# generated using pymatgen
data_Nd3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04608400
_cell_length_b 5.04608400
_cell_length_c 5.04608400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Mg
_chemical_formula_sum 'Nd3 Mg1'
_cell_volume 128.48825390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1
Nd Nd2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04608400
_cell_length_b 5.04608400
_cell_length_c 5.04608400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Mg
_chemical_formula_sum 'Nd3 Mg1'
_cell_volume 128.48825390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.523042,
2.523042,
3.089835309414336e-16
],
[
2.523042,
0,
2.523042
],
[
-1.544917654707168e-16,
2.523042,
2.523042
],
[
0,
0,
0
]
] |
[
[
5.046084,
0,
3.089835309414336e-16
],
[
-3.089835309414336e-16,
5.046084,
3.089835309414336e-16
],
[
0,
0,
5.046084
]
] |
[
60,
60,
60,
12
] |
[
1,
1,
1
] | 0.0017
| 0
| 0.055922
| 221
| 221
|
[
"Mg",
"Nd"
] |
mp-1495
|
mp-1495
|
ErIr2
|
# generated using pymatgen
data_ErIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34234164
_cell_length_b 5.34234164
_cell_length_c 5.34234164
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErIr2
_chemical_formula_sum 'Er2 Ir4'
_cell_volume 107.81519538
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.62500000 0.12500000 0.62500000 1
Ir Ir3 1 0.62500000 0.62500000 0.12500000 1
Ir Ir4 1 0.12500000 0.62500000 0.62500000 1
Ir Ir5 1 0.62500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_ErIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55521200
_cell_length_b 7.55521200
_cell_length_c 7.55521200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErIr2
_chemical_formula_sum 'Er8 Ir16'
_cell_volume 431.26078188
_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
Er Er0 1 0.25000000 0.25000000 0.75000000 1.0
Er Er1 1 0.50000000 0.00000000 0.00000000 1.0
Er Er2 1 0.25000000 0.75000000 0.25000000 1.0
Er Er3 1 0.50000000 0.50000000 0.50000000 1.0
Er Er4 1 0.75000000 0.25000000 0.25000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.75000000 0.75000000 0.75000000 1.0
Er Er7 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.37500000 0.37500000 0.12500000 1.0
Ir Ir9 1 0.12500000 0.87500000 0.87500000 1.0
Ir Ir10 1 0.37500000 0.62500000 0.87500000 1.0
Ir Ir11 1 0.12500000 0.12500000 0.12500000 1.0
Ir Ir12 1 0.37500000 0.87500000 0.62500000 1.0
Ir Ir13 1 0.12500000 0.37500000 0.37500000 1.0
Ir Ir14 1 0.37500000 0.12500000 0.37500000 1.0
Ir Ir15 1 0.12500000 0.62500000 0.62500000 1.0
Ir Ir16 1 0.87500000 0.37500000 0.62500000 1.0
Ir Ir17 1 0.62500000 0.87500000 0.37500000 1.0
Ir Ir18 1 0.87500000 0.62500000 0.37500000 1.0
Ir Ir19 1 0.62500000 0.12500000 0.62500000 1.0
Ir Ir20 1 0.87500000 0.87500000 0.12500000 1.0
Ir Ir21 1 0.62500000 0.37500000 0.87500000 1.0
Ir Ir22 1 0.87500000 0.12500000 0.87500000 1.0
Ir Ir23 1 0.62500000 0.62500000 0.12500000 1.0
|
[
[
4.62660357593542,
3.271502762405865,
8.013512459999998
],
[
0,
0,
0
],
[
2.3133017879677094,
1.6357513812029327,
4.006756229999999
],
[
3.084402383956945,
3.816753222806842,
5.342341639999998
],
[
2.3133017879677094,
1.6357513812029327,
6.677927049999998
],
[
4.626603575935419,
1.6357513812029323,
5.342341639999998
]
] |
[
[
4.62660357593542,
0,
2.671170819999999
],
[
1.5422011919784724,
4.362003683207821,
2.671170819999999
],
[
0,
0,
5.342341639999999
]
] |
[
68,
68,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.84244
| 0
| 0
| 227
| 227
|
[
"Er",
"Ir"
] |
mp-756520
|
mp-756520
|
Li2AlCoO4
|
# generated using pymatgen
data_Li2AlCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33780504
_cell_length_b 5.33780504
_cell_length_c 6.32346800
_cell_angle_alpha 89.99892740
_cell_angle_beta 90.00109621
_cell_angle_gamma 89.52710787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlCoO4
_chemical_formula_sum 'Li4 Al2 Co2 O8'
_cell_volume 180.16314200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31698000 0.68302100 0.50000100 1
Li Li1 1 0.68302100 0.31698000 0.99999900 1
Li Li2 1 0.18408200 0.18408200 0.75000000 1
Li Li3 1 0.81591700 0.81591700 0.25000000 1
Al Al4 1 0.32074500 0.67926300 0.99999800 1
Al Al5 1 0.67926300 0.32074500 0.50000200 1
Co Co6 1 0.17452500 0.17452500 0.25000000 1
Co Co7 1 0.82548100 0.82548100 0.75000000 1
O O8 1 0.19838800 0.82286000 0.23197500 1
O O9 1 0.17714400 0.80161100 0.76803000 1
O O10 1 0.80161100 0.17714400 0.73197000 1
O O11 1 0.82286000 0.19838800 0.26802500 1
O O12 1 0.29232000 0.34642300 0.01390200 1
O O13 1 0.65356600 0.70767300 0.98610100 1
O O14 1 0.34642300 0.29232000 0.48609800 1
O O15 1 0.70767300 0.65356600 0.51389900 1
|
# generated using pymatgen
data_Li2AlCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51758000
_cell_length_b 7.57988400
_cell_length_c 6.32346800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AlCoO4
_chemical_formula_sum 'Li8 Al4 Co4 O16'
_cell_volume 360.32628429
_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 0.31697950 0.50000000 0.00000000 1.0
Li Li1 1 0.68302050 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.18407800 0.25000000 1.0
Li Li3 1 0.50000000 0.81592200 0.75000000 1.0
Li Li4 1 0.81697950 0.00000000 0.00000000 1.0
Li Li5 1 0.18302050 0.00000000 0.50000000 1.0
Li Li6 1 0.00000000 0.68407800 0.25000000 1.0
Li Li7 1 0.00000000 0.31592200 0.75000000 1.0
Al Al8 1 0.32074100 0.50000000 0.50000000 1.0
Al Al9 1 0.67925900 0.50000000 0.00000000 1.0
Al Al10 1 0.82074100 0.00000000 0.50000000 1.0
Al Al11 1 0.17925900 0.00000000 0.00000000 1.0
Co Co12 1 0.50000000 0.17452100 0.75000000 1.0
Co Co13 1 0.50000000 0.82547900 0.25000000 1.0
Co Co14 1 0.00000000 0.67452100 0.75000000 1.0
Co Co15 1 0.00000000 0.32547900 0.25000000 1.0
O O16 1 0.18776400 0.51062000 0.73197700 1.0
O O17 1 0.18776400 0.48938000 0.26802300 1.0
O O18 1 0.81223600 0.48938000 0.23197700 1.0
O O19 1 0.81223600 0.51062000 0.76802300 1.0
O O20 1 0.47294850 0.31936750 0.51390400 1.0
O O21 1 0.47294850 0.68063250 0.48609600 1.0
O O22 1 0.52705150 0.31936750 0.98609600 1.0
O O23 1 0.52705150 0.68063250 0.01390400 1.0
O O24 1 0.68776400 0.01062000 0.73197700 1.0
O O25 1 0.68776400 0.98938000 0.26802300 1.0
O O26 1 0.31223600 0.98938000 0.23197700 1.0
O O27 1 0.31223600 0.01062000 0.76802300 1.0
O O28 1 0.97294850 0.81936750 0.51390400 1.0
O O29 1 0.97294850 0.18063250 0.48609600 1.0
O O30 1 0.02705150 0.81936750 0.98609600 1.0
O O31 1 0.02705150 0.18063250 0.01390400 1.0
|
[
[
1.722062691199582,
3.645703420339036,
3.161689597228227
],
[
3.659792173351483,
1.6919144746502992,
0.00004220321271387375
],
[
4.391156648531425,
4.355062872706782,
1.5808652053383776
],
[
0.990708979740134,
0.9825656975290199,
4.742600595098165
],
[
1.7419562946807274,
3.6256072688682495,
-0.00002467234422726922
],
[
3.6398608968486132,
1.7119732627584576,
3.161756472800565
],
[
4.442591086906377,
4.406074537940859,
4.74259918431717
],
[
0.9392368683434561,
0.9315166689323132,
1.5808666161347686
],
[
0.9808539674914702,
4.278702834741026,
4.856517346607541
],
[
1.0952128955914278,
4.392095302694647,
1.466790661639691
],
[
4.400984971754893,
1.058925735494775,
1.6949410920693713
],
[
4.2866525124040935,
0.9455065794249907,
4.628682500567478
],
[
3.5198435931518413,
3.7773292092552615,
6.235552184990022
],
[
1.5756467553565845,
1.8491341669669026,
0.08788371304102455
],
[
3.806251340297282,
3.488547779501225,
3.2496468208418183
],
[
1.8620756775013518,
1.5603313867199342,
3.0738488819650263
]
] |
[
[
5.337805039064673,
0,
0.00009992585377587612
],
[
0.044055207346638654,
5.337623232612568,
-0.00010212541503477197
],
[
0,
0,
6.323468
]
] |
[
3,
3,
3,
3,
13,
13,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.341218
| 1.6405
| 0.076186
| 20
| 20
|
[
"Al",
"Co",
"Li",
"O"
] |
mp-1213232
|
mp-1213232
|
CsPO3
|
# generated using pymatgen
data_CsPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62419100
_cell_length_b 6.53342800
_cell_length_c 13.84518400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPO3
_chemical_formula_sum 'Cs4 P4 O12'
_cell_volume 418.28819243
_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 0.23312700 0.25000000 0.59733200 1
Cs Cs1 1 0.76687300 0.75000000 0.40266800 1
Cs Cs2 1 0.26687300 0.75000000 0.09733200 1
Cs Cs3 1 0.73312700 0.25000000 0.90266800 1
P P4 1 0.30856000 0.25000000 0.32147400 1
P P5 1 0.69144000 0.75000000 0.67852600 1
P P6 1 0.19144000 0.75000000 0.82147400 1
P P7 1 0.80856000 0.25000000 0.17852600 1
O O8 1 0.26087900 0.05269600 0.37440700 1
O O9 1 0.73912100 0.94730400 0.62559300 1
O O10 1 0.23912100 0.94730400 0.87440700 1
O O11 1 0.73912100 0.55269600 0.62559300 1
O O12 1 0.76087900 0.05269600 0.12559300 1
O O13 1 0.26087900 0.44730400 0.37440700 1
O O14 1 0.76087900 0.44730400 0.12559300 1
O O15 1 0.23912100 0.55269600 0.87440700 1
O O16 1 0.14264500 0.25000000 0.21790700 1
O O17 1 0.85735500 0.75000000 0.78209300 1
O O18 1 0.35735500 0.75000000 0.71790700 1
O O19 1 0.64264500 0.25000000 0.28209300 1
|
# generated using pymatgen
data_CsPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62419100
_cell_length_b 6.53342800
_cell_length_c 13.84518400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPO3
_chemical_formula_sum 'Cs4 P4 O12'
_cell_volume 418.28819243
_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 0.23312700 0.25000000 0.59733200 1.0
Cs Cs1 1 0.76687300 0.75000000 0.40266800 1.0
Cs Cs2 1 0.26687300 0.75000000 0.09733200 1.0
Cs Cs3 1 0.73312700 0.25000000 0.90266800 1.0
P P4 1 0.30856000 0.25000000 0.32147400 1.0
P P5 1 0.69144000 0.75000000 0.67852600 1.0
P P6 1 0.19144000 0.75000000 0.82147400 1.0
P P7 1 0.80856000 0.25000000 0.17852600 1.0
O O8 1 0.26087900 0.05269600 0.37440700 1.0
O O9 1 0.73912100 0.94730400 0.62559300 1.0
O O10 1 0.23912100 0.94730400 0.87440700 1.0
O O11 1 0.73912100 0.55269600 0.62559300 1.0
O O12 1 0.76087900 0.05269600 0.12559300 1.0
O O13 1 0.26087900 0.44730400 0.37440700 1.0
O O14 1 0.76087900 0.44730400 0.12559300 1.0
O O15 1 0.23912100 0.55269600 0.87440700 1.0
O O16 1 0.14264500 0.25000000 0.21790700 1.0
O O17 1 0.85735500 0.75000000 0.78209300 1.0
O O18 1 0.35735500 0.75000000 0.71790700 1.0
O O19 1 0.64264500 0.25000000 0.28209300 1.0
|
[
[
1.0780237752569999,
1.633357,
8.270171449088
],
[
3.5461672247429994,
4.900071,
5.5750125509120005
],
[
1.2340717247429998,
4.900071,
1.3475794490880004
],
[
3.3901192752569997,
1.633357,
12.497604550912001
],
[
1.4268403749599998,
1.633357,
4.450866681216
],
[
3.1973506250399994,
4.900071,
9.394317318784
],
[
0.8852551250399996,
4.900071,
11.373458681216
],
[
3.7389358749599997,
1.633357,
2.4717253187840003
],
[
1.206354323889,
0.344285521888,
5.183733805888
],
[
3.4178366761109995,
6.189142478112,
8.661450194112
],
[
1.1057411761109994,
6.189142478112,
12.106325805888002
],
[
3.417836676111,
3.6109995218879996,
8.661450194112
],
[
3.5184498238889996,
0.344285521888,
1.7388581941120003
],
[
1.2063543238889998,
2.922428478112,
5.183733805888
],
[
3.5184498238889996,
2.922428478112,
1.7388581941120005
],
[
1.1057411761109996,
3.6109995218879996,
12.106325805888
],
[
0.6596177251949998,
1.633357,
3.0169625098879997
],
[
3.9645732748049993,
4.900071,
10.828221490112
],
[
1.6524777748049995,
4.900071,
9.939554509888
],
[
2.971713225195,
1.633357,
3.905629490112
]
] |
[
[
4.624191,
0,
2.831500353397999e-16
],
[
-4.0005708438298467e-16,
6.533428,
4.0005708438298467e-16
],
[
0,
0,
13.845184
]
] |
[
55,
55,
55,
55,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.672071
| 4.8054
| 0.004861
| 62
| 62
|
[
"Cs",
"O",
"P"
] |
mp-1111662
|
mp-1111662
|
K2LiSbF6
|
# generated using pymatgen
data_K2LiSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08036454
_cell_length_b 6.08036454
_cell_length_c 6.08036454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiSbF6
_chemical_formula_sum 'K2 Li1 Sb1 F6'
_cell_volume 158.95487631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.74399900 0.25600100 0.25600100 1
F F5 1 0.25600100 0.25600100 0.74399900 1
F F6 1 0.25600100 0.74399900 0.74399900 1
F F7 1 0.25600100 0.74399900 0.25600100 1
F F8 1 0.74399900 0.25600100 0.74399900 1
F F9 1 0.74399900 0.74399900 0.25600100 1
|
# generated using pymatgen
data_K2LiSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59893400
_cell_length_b 8.59893400
_cell_length_c 8.59893400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiSbF6
_chemical_formula_sum 'K8 Li4 Sb4 F24'
_cell_volume 635.81950449
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.25600100 0.00000000 1.0
F F17 1 0.75600100 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.74399900 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.75600100 1.0
F F20 1 0.00000000 0.50000000 0.24399900 1.0
F F21 1 0.74399900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.75600100 0.50000000 1.0
F F23 1 0.75600100 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.24399900 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.25600100 1.0
F F26 1 0.00000000 0.00000000 0.74399900 1.0
F F27 1 0.74399900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.25600100 0.50000000 1.0
F F29 1 0.25600100 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.74399900 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.25600100 1.0
F F32 1 0.50000000 0.50000000 0.74399900 1.0
F F33 1 0.24399900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.75600100 0.00000000 1.0
F F35 1 0.25600100 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.24399900 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.75600100 1.0
F F38 1 0.50000000 0.00000000 0.24399900 1.0
F F39 1 0.24399900 0.50000000 0.00000000 1.0
|
[
[
1.755250051970025,
1.2411492144260463,
3.0401822699999994
],
[
5.265750155910081,
3.7234476432781376,
9.12054681
],
[
3.510500103940053,
2.4822984288520917,
6.08036454
],
[
0,
0,
0
],
[
2.653941589078783,
3.6936550975350553,
4.59676167260454
],
[
1.7973830742175154,
1.2709417601691289,
6.08036454
],
[
4.367058618801323,
1.2709417601691293,
7.56396740739546
],
[
2.653941589078784,
3.6936550975350553,
7.56396740739546
],
[
4.367058618801322,
1.2709417601691293,
4.59676167260454
],
[
5.223617133662591,
3.6936550975350553,
6.080364540000002
]
] |
[
[
5.265750155910083,
0,
3.040182270000001
],
[
1.7552500519700258,
4.9645968577041835,
3.0401822700000016
],
[
0,
0,
6.080364539999999
]
] |
[
19,
19,
3,
51,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.900635
| 4.1336
| 0.073284
| 225
| 225
|
[
"F",
"K",
"Li",
"Sb"
] |
mp-1187210
|
mp-1187210
|
Ta2TcOs
|
# generated using pymatgen
data_Ta2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50993412
_cell_length_b 4.50993412
_cell_length_c 4.50993412
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2TcOs
_chemical_formula_sum 'Ta2 Tc1 Os1'
_cell_volume 64.86278563
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.00000000 0.00000000 0.00000000 1
Os Os3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ta2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37801000
_cell_length_b 6.37801000
_cell_length_c 6.37801000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2TcOs
_chemical_formula_sum 'Ta8 Tc4 Os4'
_cell_volume 259.45114227
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta2 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta4 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta6 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta7 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc11 1 0.50000000 0.50000000 0.00000000 1.0
Os Os12 1 0.00000000 0.50000000 0.00000000 1.0
Os Os13 1 0.00000000 0.00000000 0.50000000 1.0
Os Os14 1 0.50000000 0.50000000 0.50000000 1.0
Os Os15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.9057175173142173,
2.7617593418919695,
6.764901179999998
],
[
1.3019058391047391,
0.9205864472973231,
2.2549670599999985
],
[
0,
0,
0
],
[
2.6038116782094782,
1.8411728945946457,
4.509934119999998
]
] |
[
[
3.905717517314217,
0,
2.2549670599999994
],
[
1.30190583910474,
3.6823457891892923,
2.2549670599999994
],
[
0,
0,
4.50993412
]
] |
[
73,
73,
43,
76
] |
[
1,
1,
1
] | -0.404646
| 0
| 0
| 225
| 225
|
[
"Os",
"Ta",
"Tc"
] |
mp-1221396
|
mp-1221396
|
Na(NbSe2)2
|
# generated using pymatgen
data_Na(NbSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54743043
_cell_length_b 3.54743043
_cell_length_c 15.24266900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000811
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(NbSe2)2
_chemical_formula_sum 'Na1 Nb2 Se4'
_cell_volume 166.11903149
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.99950800 1
Nb Nb1 1 0.00000000 0.00000000 0.25106500 1
Nb Nb2 1 0.66666700 0.33333300 0.74880000 1
Se Se3 1 0.33333300 0.66666700 0.14068600 1
Se Se4 1 0.33333300 0.66666700 0.85912500 1
Se Se5 1 0.33333300 0.66666700 0.64122500 1
Se Se6 1 0.33333300 0.66666700 0.35869100 1
|
# generated using pymatgen
data_Na(NbSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54743043
_cell_length_b 3.54743043
_cell_length_c 15.24266900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(NbSe2)2
_chemical_formula_sum 'Na1 Nb2 Se4'
_cell_volume 166.11904463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.66666667 0.33333333 0.99950800 1.0
Nb Nb1 1 0.00000000 0.00000000 0.25106500 1.0
Nb Nb2 1 0.66666667 0.33333333 0.74880000 1.0
Se Se3 1 0.33333333 0.66666667 0.14068600 1.0
Se Se4 1 0.33333333 0.66666667 0.85912500 1.0
Se Se5 1 0.33333333 0.66666667 0.64122500 1.0
Se Se6 1 0.33333333 0.66666667 0.35869100 1.0
|
[
[
6.088674011215112e-16,
2.048109997379516,
0.007499393147999518
],
[
0,
0,
11.415768307515
],
[
6.088674011215112e-16,
2.048109997379516,
3.8289584527999985
],
[
1.773714997573361,
1.0240549986897578,
13.098238869065998
],
[
1.773714997573361,
1.0240549986897578,
2.1473109953750003
],
[
1.773714997573361,
1.0240549986897578,
5.468688570475
],
[
1.773714997573361,
1.0240549986897578,
9.775260813721
]
] |
[
[
3.5474299951467207,
0,
1.0049051312093465e-15
],
[
-1.77371499757336,
3.0721649960692736,
2.1721746606487093e-16
],
[
0,
0,
15.242669
]
] |
[
11,
41,
41,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.198429
| 0
| 0.004728
| 156
| 156
|
[
"Na",
"Nb",
"Se"
] |
mp-753536
|
mp-753536
|
Li2CoNiO4
|
# generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79090223
_cell_length_b 5.79090223
_cell_length_c 5.79090223
_cell_angle_alpha 120.63744170
_cell_angle_beta 120.41738978
_cell_angle_gamma 89.08899843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoNiO4
_chemical_formula_sum 'Li4 Co2 Ni2 O8'
_cell_volume 136.20282540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.50000000 0.50000000 0.00000000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Li Li3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.00000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.00000000 0.50000000 1
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1
Ni Ni7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.77148100 0.74983500 0.02164600 1
O O9 1 0.76616700 0.24797200 0.98180500 1
O O10 1 0.23383300 0.21563800 0.48180500 1
O O11 1 0.77181100 0.25016500 0.52164600 1
O O12 1 0.22818900 0.74983500 0.47835400 1
O O13 1 0.76616700 0.78436200 0.51819500 1
O O14 1 0.23383300 0.75202800 0.01819500 1
O O15 1 0.22851900 0.25016500 0.97835400 1
|
# generated using pymatgen
data_Li2CoNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73501800
_cell_length_b 5.75433000
_cell_length_c 8.25441999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoNiO4
_chemical_formula_sum 'Li8 Co4 Ni4 O16'
_cell_volume 272.40565020
_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 0.75000000 0.25000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.25000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Li Li6 1 0.00000000 0.50000000 0.50000000 1.0
Li Li7 1 0.75000000 0.25000000 0.75000000 1.0
Co Co8 1 0.25000000 0.25000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.75000000 1.0
Co Co11 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni12 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.02164600 0.25016500 1.0
O O17 1 0.26819500 0.25000000 0.48383300 1.0
O O18 1 0.76819500 0.25000000 0.01616700 1.0
O O19 1 0.50000000 0.02164600 0.24983500 1.0
O O20 1 0.00000000 0.47835400 0.25016500 1.0
O O21 1 0.73180500 0.25000000 0.48383300 1.0
O O22 1 0.23180500 0.25000000 0.01616700 1.0
O O23 1 0.50000000 0.47835400 0.24983500 1.0
O O24 1 0.50000000 0.52164600 0.75016500 1.0
O O25 1 0.76819500 0.75000000 0.98383300 1.0
O O26 1 0.26819500 0.75000000 0.51616700 1.0
O O27 1 0.00000000 0.52164600 0.74983500 1.0
O O28 1 0.50000000 0.97835400 0.75016500 1.0
O O29 1 0.23180500 0.75000000 0.98383300 1.0
O O30 1 0.73180500 0.75000000 0.51616700 1.0
O O31 1 0.00000000 0.97835400 0.74983500 1.0
|
[
[
1.676520882964849,
2.3602532927187125,
0.04603566604255427
],
[
1.676520882964849,
2.3602532927187125,
-2.849415448957446
],
[
2.491272761220851,
3.561133582585472e-17,
4.37098396402566
],
[
-0.8147518782560018,
2.3602532927187125,
1.4659539320168942
],
[
4.982545522441702,
3.561133582585472e-17,
0.05561458305132039
],
[
2.491272761220851,
0,
1.4755328490256603
],
[
-0.8147518782560021,
2.3602532927187125,
-1.4294971829831058
],
[
0,
0,
0
],
[
0.8740859316872621,
1.0787254443975751,
1.5335998732047254
],
[
0.693394399471813,
1.1038102163925891,
4.322755297641853
],
[
-0.012940226324619034,
3.6166963690448353,
-2.707424048184792
],
[
3.3642521891253563,
1.0771676772243806,
0.11174022595489752
],
[
-0.011210423195658372,
3.6433389082130447,
-0.01966889386978919
],
[
3.3659819922543166,
1.1038102163925891,
2.799495380269901
],
[
2.6596473664578855,
3.6166963690448357,
-4.230683965556746
],
[
2.478955834242436,
3.64178114103985,
-1.4415285411196175
]
] |
[
[
4.982545522441702,
0,
-2.83983653194868
],
[
-1.6295037565120043,
4.720506585437425,
-2.8589943659662116
],
[
0,
0,
5.79090223
]
] |
[
3,
3,
3,
3,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.623427
| 0
| 0.017019
| 74
| 74
|
[
"Co",
"Li",
"Ni",
"O"
] |
mp-1095461
|
mp-1095461
|
NdCo3
|
# generated using pymatgen
data_NdCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08442816
_cell_length_b 5.08442816
_cell_length_c 8.77562108
_cell_angle_alpha 73.16057186
_cell_angle_beta 73.16057186
_cell_angle_gamma 59.99999788
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCo3
_chemical_formula_sum 'Nd3 Co9'
_cell_volume 185.15058541
_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
Nd Nd0 1 0.13941100 0.13941100 0.58176700 1
Nd Nd1 1 0.86058900 0.86058900 0.41823300 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.08185000 0.57820200 0.76174600 1
Co Co4 1 0.57820200 0.57820200 0.76174600 1
Co Co5 1 0.57820200 0.08185000 0.76174600 1
Co Co6 1 0.91815000 0.42179800 0.23825400 1
Co Co7 1 0.42179800 0.42179800 0.23825400 1
Co Co8 1 0.42179800 0.91815000 0.23825400 1
Co Co9 1 0.33408200 0.33408200 0.99775400 1
Co Co10 1 0.66591800 0.66591800 0.00224600 1
Co Co11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NdCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08442808
_cell_length_b 5.08442808
_cell_length_c 24.81027000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCo3
_chemical_formula_sum 'Nd9 Co27'
_cell_volume 555.45174952
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.19392233 1.0
Nd Nd1 1 0.00000000 0.00000000 0.13941100 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd3 1 0.33333333 0.66666667 0.52725567 1.0
Nd Nd4 1 0.66666667 0.33333333 0.47274433 1.0
Nd Nd5 1 0.66666667 0.33333333 0.33333333 1.0
Nd Nd6 1 0.00000000 0.00000000 0.86058900 1.0
Nd Nd7 1 0.33333333 0.66666667 0.80607767 1.0
Nd Nd8 1 0.33333333 0.66666667 0.66666667 1.0
Co Co9 1 0.16788267 0.83211733 0.25391533 1.0
Co Co10 1 0.66423467 0.83211733 0.25391533 1.0
Co Co11 1 0.16788267 0.33576533 0.25391533 1.0
Co Co12 1 0.49878400 0.50121600 0.07941800 1.0
Co Co13 1 0.00243200 0.50121600 0.07941800 1.0
Co Co14 1 0.49878400 0.99756800 0.07941800 1.0
Co Co15 1 0.33333333 0.66666667 0.33258467 1.0
Co Co16 1 0.33333333 0.66666667 0.00074867 1.0
Co Co17 1 0.33333333 0.66666667 0.16666667 1.0
Co Co18 1 0.83454933 0.16545067 0.58724867 1.0
Co Co19 1 0.33090133 0.16545067 0.58724867 1.0
Co Co20 1 0.83454933 0.66909867 0.58724867 1.0
Co Co21 1 0.16545067 0.83454933 0.41275133 1.0
Co Co22 1 0.66909867 0.83454933 0.41275133 1.0
Co Co23 1 0.16545067 0.33090133 0.41275133 1.0
Co Co24 1 0.00000000 0.00000000 0.66591800 1.0
Co Co25 1 0.00000000 0.00000000 0.33408200 1.0
Co Co26 1 1.00000000 1.00000000 0.50000000 1.0
Co Co27 1 0.50121600 0.49878400 0.92058200 1.0
Co Co28 1 0.99756800 0.49878400 0.92058200 1.0
Co Co29 1 0.50121600 0.00243200 0.92058200 1.0
Co Co30 1 0.83211733 0.16788267 0.74608467 1.0
Co Co31 1 0.33576533 0.16788267 0.74608467 1.0
Co Co32 1 0.83211733 0.66423467 0.74608467 1.0
Co Co33 1 0.66666667 0.33333333 0.99925133 1.0
Co Co34 1 0.66666667 0.33333333 0.66741533 1.0
Co Co35 1 0.66666667 0.33333333 0.83333333 1.0
|
[
[
6.090141169316753,
3.7310781069652825,
6.205395617559872
],
[
0.9865716045122785,
0.6044154991176235,
5.516046622608608
],
[
0,
0,
0
],
[
4.082031606658285,
3.9806334544250213,
4.064450410757037
],
[
2.984943294575538,
1.8287025320585582,
3.3333682985110653
],
[
5.400395521208378,
1.8287025320585582,
4.064450410757037
],
[
2.994681167170746,
0.35486015165788537,
7.656991829411443
],
[
4.091769479253493,
2.506791074024349,
8.388073941657415
],
[
1.6763172526206536,
2.5067910740243495,
7.656991829411443
],
[
4.712510416922681,
2.8870832311755175,
1.9813853802827541
],
[
2.36420235690635,
1.448410374907389,
9.740056859885726
],
[
3.538356386914516,
2.1677468030414535,
5.86072112008424
]
] |
[
[
4.866409779013362,
0,
1.4729105800842395
],
[
2.2103029948156694,
4.335493606082907,
1.47291058008424
],
[
0,
0,
8.77562108
]
] |
[
60,
60,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.041701
| 0
| 0.016893
| 166
| 166
|
[
"Co",
"Nd"
] |
mp-1178620
|
mp-1178620
|
ZrPRu
|
# generated using pymatgen
data_ZrPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46944276
_cell_length_b 6.46944276
_cell_length_c 3.83965400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000779
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPRu
_chemical_formula_sum 'Zr3 P3 Ru3'
_cell_volume 139.17346439
_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
Zr Zr0 1 0.41520800 0.41520800 0.50000000 1
Zr Zr1 1 0.58479200 0.00000000 0.50000000 1
Zr Zr2 1 0.00000000 0.58479200 0.50000000 1
P P3 1 0.66666700 0.33333300 0.00000000 1
P P4 1 0.33333300 0.66666700 0.00000000 1
P P5 1 0.00000000 0.00000000 0.50000000 1
Ru Ru6 1 0.75511300 0.75511300 0.00000000 1
Ru Ru7 1 0.24488700 0.00000000 0.00000000 1
Ru Ru8 1 0.00000000 0.24488700 0.00000000 1
|
# generated using pymatgen
data_ZrPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46944276
_cell_length_b 6.46944276
_cell_length_c 3.83965400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPRu
_chemical_formula_sum 'Zr3 P3 Ru3'
_cell_volume 139.17347524
_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
Zr Zr0 1 0.41520800 0.41520800 0.50000000 1.0
Zr Zr1 1 0.58479200 0.00000000 0.50000000 1.0
Zr Zr2 1 0.00000000 0.58479200 0.50000000 1.0
P P3 1 0.66666667 0.33333333 0.00000000 1.0
P P4 1 0.33333333 0.66666667 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.75511300 0.75511300 0.00000000 1.0
Ru Ru7 1 0.24488700 0.00000000 0.00000000 1.0
Ru Ru8 1 0.00000000 0.24488700 0.00000000 1.0
|
[
[
1.9198270000000013,
3.276414921256855,
4.577804020212194
],
[
1.9198270000000008,
2.326286417435971,
1.3430825110316256
],
[
1.9198270000000022,
5.602701338692826,
0.5485577522556596
],
[
3.839654000000001,
1.867567112897609,
3.2347216339165796
],
[
3.8396540000000012,
3.735134225795218,
5.078331593415202e-7
],
[
1.919827,
0,
1.175554995233333e-16
],
[
3.8396540000000003,
1.37202872272847,
5.677301731958549
],
[
1.619742075288853e-15,
4.230672615964356,
2.442580740623071
],
[
2.1450326974755473e-15,
5.602701338692826,
-1.6504381890821405
]
] |
[
[
3.839654,
0,
2.351109990466666e-16
],
[
2.1450326974755473e-15,
5.602701338692826,
-3.2347206182502606
],
[
0,
0,
6.469442760000001
]
] |
[
40,
40,
40,
15,
15,
15,
44,
44,
44
] |
[
1,
1,
1
] | -1.103941
| 0
| 0.01808
| 189
| 189
|
[
"P",
"Ru",
"Zr"
] |
mp-6647
|
mp-6647
|
BaYAgSe3
|
# generated using pymatgen
data_BaYAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48604271
_cell_length_b 7.48604271
_cell_length_c 10.81311900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.64423600
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYAgSe3
_chemical_formula_sum 'Ba2 Y2 Ag2 Se6'
_cell_volume 333.18755465
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24875400 0.75124600 0.25000000 1
Ba Ba1 1 0.75124600 0.24875400 0.75000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.50000000 1
Ag Ag4 1 0.53037500 0.46962500 0.25000000 1
Ag Ag5 1 0.46962500 0.53037500 0.75000000 1
Se Se6 1 0.36454400 0.63545600 0.55008800 1
Se Se7 1 0.63545600 0.36454400 0.44991200 1
Se Se8 1 0.63545600 0.36454400 0.05008800 1
Se Se9 1 0.07958900 0.92041100 0.75000000 1
Se Se10 1 0.92041100 0.07958900 0.25000000 1
Se Se11 1 0.36454400 0.63545600 0.94991200 1
|
# generated using pymatgen
data_BaYAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29685000
_cell_length_b 14.34226000
_cell_length_c 10.81311900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYAgSe3
_chemical_formula_sum 'Ba4 Y4 Ag4 Se12'
_cell_volume 666.37510922
_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 0.25124600 0.75000000 1.0
Ba Ba1 1 0.00000000 0.24875400 0.25000000 1.0
Ba Ba2 1 0.00000000 0.75124600 0.75000000 1.0
Ba Ba3 1 0.50000000 0.74875400 0.25000000 1.0
Y Y4 1 0.00000000 0.00000000 0.50000000 1.0
Y Y5 1 0.00000000 0.00000000 0.00000000 1.0
Y Y6 1 0.50000000 0.50000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.00000000 0.46962500 0.75000000 1.0
Ag Ag9 1 0.50000000 0.03037500 0.25000000 1.0
Ag Ag10 1 0.50000000 0.96962500 0.75000000 1.0
Ag Ag11 1 0.00000000 0.53037500 0.25000000 1.0
Se Se12 1 0.50000000 0.13545600 0.05008800 1.0
Se Se13 1 0.00000000 0.36454400 0.94991200 1.0
Se Se14 1 0.00000000 0.36454400 0.55008800 1.0
Se Se15 1 0.50000000 0.42041100 0.25000000 1.0
Se Se16 1 0.00000000 0.07958900 0.75000000 1.0
Se Se17 1 0.50000000 0.13545600 0.44991200 1.0
Se Se18 1 0.00000000 0.63545600 0.05008800 1.0
Se Se19 1 0.50000000 0.86454400 0.94991200 1.0
Se Se20 1 0.50000000 0.86454400 0.55008800 1.0
Se Se21 1 0.00000000 0.92041100 0.25000000 1.0
Se Se22 1 0.50000000 0.57958900 0.75000000 1.0
Se Se23 1 0.00000000 0.63545600 0.44991200 1.0
|
[
[
2.14842499980052,
3.603435455934643,
8.109839250000002
],
[
-9.212084538623294e-16,
3.5676945440148957,
2.7032797500000005
],
[
0,
0,
0
],
[
0,
0,
5.4065595
],
[
-1.8855760508692325e-15,
6.735483852452604,
8.109839250000002
],
[
2.1484249998005205,
0.43564614749693475,
2.703279750000001
],
[
2.14842499980052,
1.9427451705463297,
4.864951995528001
],
[
-1.8418094484301387e-15,
5.228384829403209,
5.948167004472001
],
[
-1.8418094484301387e-15,
5.228384829403209,
10.271511495528001
],
[
2.148424999800519,
6.029643868817571,
2.7032797500000014
],
[
-2.999659491071827e-17,
1.1414861311319673,
8.10983925
],
[
2.14842499980052,
1.9427451705463297,
0.5416075044719999
]
] |
[
[
4.296849999601041,
0,
1.21719854050492e-15
],
[
-2.1484249998005223,
7.171129999949539,
4.583879121540939e-16
],
[
0,
0,
10.813119
]
] |
[
56,
56,
39,
39,
47,
47,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.781909
| 1.3254
| 0
| 63
| 63
|
[
"Ag",
"Ba",
"Se",
"Y"
] |
mp-11531
|
mp-11531
|
VNi2
|
# generated using pymatgen
data_VNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38176017
_cell_length_b 4.38176017
_cell_length_c 4.38176017
_cell_angle_alpha 146.55603549
_cell_angle_beta 131.84154215
_cell_angle_gamma 59.90084221
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi2
_chemical_formula_sum 'V1 Ni2'
_cell_volume 34.22905601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.66789000 0.66789000 0.00000000 1
Ni Ni2 1 0.33211000 0.33211000 0.00000000 1
|
# generated using pymatgen
data_VNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52151000
_cell_length_b 3.57551200
_cell_length_c 7.59322000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi2
_chemical_formula_sum 'V2 Ni4'
_cell_volume 68.45811208
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.33211000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.16789000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.83211000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.66789000 1.0
|
[
[
0,
0,
0
],
[
0.6564511408922521,
1.0743172975995627,
2.185019513225894
],
[
1.320156431575461,
2.1605063981625716,
0.012424535936112254
]
] |
[
[
2.4148808265123907,
0,
-0.7255089777073734
],
[
-0.438273254044677,
3.2348236957621337,
-1.4588071431306202
],
[
0,
0,
4.38176017
]
] |
[
23,
28,
28
] |
[
1,
1,
1
] | -0.242251
| 0
| 0
| 71
| 71
|
[
"V",
"Ni"
] |
mp-1105551
|
mp-1105551
|
Tb5Rh3
|
# generated using pymatgen
data_Tb5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33368396
_cell_length_b 8.33368396
_cell_length_c 6.33921500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999965
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Rh3
_chemical_formula_sum 'Tb10 Rh6'
_cell_volume 381.27661338
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Tb Tb1 1 0.33333300 0.66666700 0.00000000 1
Tb Tb2 1 0.33333300 0.66666700 0.50000000 1
Tb Tb3 1 0.66666700 0.33333300 0.50000000 1
Tb Tb4 1 0.74498300 0.74498300 0.75000000 1
Tb Tb5 1 0.25501700 0.00000000 0.75000000 1
Tb Tb6 1 0.00000000 0.25501700 0.75000000 1
Tb Tb7 1 0.25501700 0.25501700 0.25000000 1
Tb Tb8 1 0.74498300 0.00000000 0.25000000 1
Tb Tb9 1 0.00000000 0.74498300 0.25000000 1
Rh Rh10 1 0.39264500 0.39264500 0.75000000 1
Rh Rh11 1 0.60735500 0.00000000 0.75000000 1
Rh Rh12 1 0.00000000 0.60735500 0.75000000 1
Rh Rh13 1 0.60735500 0.60735500 0.25000000 1
Rh Rh14 1 0.39264500 0.00000000 0.25000000 1
Rh Rh15 1 0.00000000 0.39264500 0.25000000 1
|
# generated using pymatgen
data_Tb5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33368396
_cell_length_b 8.33368396
_cell_length_c 6.33921500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Rh3
_chemical_formula_sum 'Tb10 Rh6'
_cell_volume 381.27661242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Tb Tb1 1 0.33333333 0.66666667 0.00000000 1.0
Tb Tb2 1 0.33333333 0.66666667 0.50000000 1.0
Tb Tb3 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb4 1 0.74498300 0.74498300 0.75000000 1.0
Tb Tb5 1 0.25501700 0.00000000 0.75000000 1.0
Tb Tb6 1 0.00000000 0.25501700 0.75000000 1.0
Tb Tb7 1 0.25501700 0.25501700 0.25000000 1.0
Tb Tb8 1 0.74498300 0.00000000 0.25000000 1.0
Tb Tb9 1 0.00000000 0.74498300 0.25000000 1.0
Rh Rh10 1 0.39264500 0.39264500 0.75000000 1.0
Rh Rh11 1 0.60735500 0.00000000 0.75000000 1.0
Rh Rh12 1 0.00000000 0.60735500 0.75000000 1.0
Rh Rh13 1 0.60735500 0.60735500 0.25000000 1.0
Rh Rh14 1 0.39264500 0.00000000 0.25000000 1.0
Rh Rh15 1 0.00000000 0.39264500 0.25000000 1.0
|
[
[
6.339215000000001,
2.405727347308231,
4.166841965304249
],
[
1.8420984840113707e-15,
4.811454694616461,
-2.9391502404711852e-8
],
[
3.169607500000002,
4.811454694616461,
-2.9391502404711852e-8
],
[
3.169607500000001,
2.405727347308231,
4.166841965304249
],
[
1.5848037500000007,
1.8405041127855097,
7.27106840754334
],
[
1.584803750000002,
5.3766779291391815,
3.104226405942085
],
[
1.5848037500000027,
7.21718204192469,
-2.041610941659934
],
[
4.754411250000002,
5.376677929139181,
-3.1042264716305943
],
[
4.754411250000001,
1.8405041127855097,
1.0626155299706608
],
[
4.754411250000003,
7.21718204192469,
2.041610853485426
],
[
1.5848037500000018,
4.383391599073169,
5.802931622460486
],
[
1.5848037500000012,
2.833790442851521,
1.6360896519264598
],
[
1.5848037500000027,
7.217182041924689,
0.8946625974385478
],
[
4.754411250000001,
2.83379044285152,
-1.6360896865477397
],
[
4.754411250000002,
4.38339159907317,
2.5307522839862857
],
[
4.754411250000003,
7.217182041924689,
-0.8946626856130528
]
] |
[
[
6.339215,
0,
3.8816496794284445e-16
],
[
2.7631477260170554e-15,
7.21718204192469,
-4.166842024087254
],
[
0,
0,
8.33368396
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.695392
| 0
| 0.014365
| 193
| 193
|
[
"Rh",
"Tb"
] |
mp-1226949
|
mp-1226949
|
Ce2Ga5Cu3
|
# generated using pymatgen
data_Ce2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22621600
_cell_length_b 4.22621600
_cell_length_c 10.20863500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ga5Cu3
_chemical_formula_sum 'Ce2 Ga5 Cu3'
_cell_volume 182.33542601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.74645900 1
Ce Ce1 1 0.00000000 0.50000000 0.25354100 1
Ga Ga2 1 0.00000000 0.50000000 0.86509800 1
Ga Ga3 1 0.50000000 0.00000000 0.37831900 1
Ga Ga4 1 0.50000000 0.00000000 0.13490200 1
Ga Ga5 1 0.00000000 0.50000000 0.62168100 1
Ga Ga6 1 0.50000000 0.50000000 0.00000000 1
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ce2Ga5Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22621600
_cell_length_b 4.22621600
_cell_length_c 10.20863500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Ga5Cu3
_chemical_formula_sum 'Ce2 Ga5 Cu3'
_cell_volume 182.33542601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.74645900 1.0
Ce Ce1 1 0.00000000 0.50000000 0.25354100 1.0
Ga Ga2 1 0.00000000 0.50000000 0.86509800 1.0
Ga Ga3 1 0.50000000 0.00000000 0.37831900 1.0
Ga Ga4 1 0.50000000 0.00000000 0.13490200 1.0
Ga Ga5 1 0.00000000 0.50000000 0.62168100 1.0
Ga Ga6 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.113108,
0,
7.620327473464999
],
[
-1.2939054742263325e-16,
2.113108,
2.588307526535
],
[
-1.2939054742263325e-16,
2.113108,
8.83146972123
],
[
2.113108,
0,
3.862120584565
],
[
2.113108,
0,
1.37716527877
],
[
-1.2939054742263325e-16,
2.113108,
6.346514415435
],
[
2.113108,
2.113108,
2.587810948452665e-16
],
[
0,
0,
5.1043175
],
[
0,
0,
0
],
[
2.113108,
2.113108,
5.1043175
]
] |
[
[
4.226216,
0,
2.587810948452665e-16
],
[
-2.587810948452665e-16,
4.226216,
2.587810948452665e-16
],
[
0,
0,
10.208635
]
] |
[
58,
58,
31,
31,
31,
31,
31,
29,
29,
29
] |
[
1,
1,
1
] | -0.426049
| 0
| 0.000532
| 115
| 115
|
[
"Ce",
"Cu",
"Ga"
] |
mp-1103650
|
mp-1103650
|
RbCu2I3
|
# generated using pymatgen
data_RbCu2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82324645
_cell_length_b 8.82324645
_cell_length_c 5.64079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.88287492
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu2I3
_chemical_formula_sum 'Rb2 Cu4 I6'
_cell_volume 428.08036513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31592600 0.68407400 0.75000000 1
Rb Rb1 1 0.68407400 0.31592600 0.25000000 1
Cu Cu2 1 0.84060600 0.84060600 0.50000000 1
Cu Cu3 1 0.84060600 0.84060600 0.00000000 1
Cu Cu4 1 0.15939400 0.15939400 0.50000000 1
Cu Cu5 1 0.15939400 0.15939400 0.00000000 1
I I6 1 0.58763000 0.83656800 0.25000000 1
I I7 1 0.83656800 0.58763000 0.75000000 1
I I8 1 0.41237000 0.16343200 0.75000000 1
I I9 1 0.16343200 0.41237000 0.25000000 1
I I10 1 0.88756900 0.11243100 0.75000000 1
I I11 1 0.11243100 0.88756900 0.25000000 1
|
# generated using pymatgen
data_RbCu2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99931000
_cell_length_b 13.79905400
_cell_length_c 5.64079800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCu2I3
_chemical_formula_sum 'Rb4 Cu8 I12'
_cell_volume 856.16072997
_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 0.18407400 0.75000000 1.0
Rb Rb1 1 0.50000000 0.81592600 0.25000000 1.0
Rb Rb2 1 0.00000000 0.68407400 0.75000000 1.0
Rb Rb3 1 0.00000000 0.31592600 0.25000000 1.0
Cu Cu4 1 0.84060600 0.00000000 0.50000000 1.0
Cu Cu5 1 0.84060600 0.00000000 0.00000000 1.0
Cu Cu6 1 0.15939400 0.00000000 0.50000000 1.0
Cu Cu7 1 0.15939400 0.00000000 0.00000000 1.0
Cu Cu8 1 0.34060600 0.50000000 0.50000000 1.0
Cu Cu9 1 0.34060600 0.50000000 0.00000000 1.0
Cu Cu10 1 0.65939400 0.50000000 0.50000000 1.0
Cu Cu11 1 0.65939400 0.50000000 0.00000000 1.0
I I12 1 0.71209900 0.12446900 0.25000000 1.0
I I13 1 0.71209900 0.87553100 0.75000000 1.0
I I14 1 0.28790100 0.87553100 0.75000000 1.0
I I15 1 0.28790100 0.12446900 0.25000000 1.0
I I16 1 0.50000000 0.61243100 0.75000000 1.0
I I17 1 0.50000000 0.38756900 0.25000000 1.0
I I18 1 0.21209900 0.62446900 0.25000000 1.0
I I19 1 0.21209900 0.37553100 0.75000000 1.0
I I20 1 0.78790100 0.37553100 0.75000000 1.0
I I21 1 0.78790100 0.62446900 0.25000000 1.0
I I22 1 0.00000000 0.11243100 0.75000000 1.0
I I23 1 0.00000000 0.88756900 0.25000000 1.0
|
[
[
1.4101994999999996,
5.883820766727828,
1.4417688400013737
],
[
4.2305985,
2.717325844205826,
5.414257516907344
],
[
2.8203989999999997,
7.230175448030496,
5.763216891775609
],
[
5.640798,
7.230175448030496,
5.763216891775609
],
[
2.820399,
1.3709711629031591,
1.0928094651331082
],
[
5.640798,
1.3709711629031591,
1.0928094651331084
],
[
4.2305985,
7.195444018015547,
3.539090932576311
],
[
1.4101994999999998,
5.054291782982944,
6.22524809288037
],
[
1.4101995000000007,
1.4057025929181088,
3.3169354243324056
],
[
4.2305985,
3.5468548279507117,
0.6307782640283476
],
[
1.4101995,
0.9670355146138817,
7.610063506093704
],
[
4.230598499999999,
7.634111096319774,
-0.754037149184987
]
] |
[
[
5.640798,
0,
3.453992607668396e-16
],
[
-5.266683333038503e-16,
8.601146610933656,
-1.967220093091283
],
[
0,
0,
8.82324645
]
] |
[
37,
37,
29,
29,
29,
29,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.788054
| 1.9946
| 0.005937
| 63
| 63
|
[
"Cu",
"I",
"Rb"
] |
mp-22949
|
mp-22949
|
FeBiO3
|
# generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66217500
_cell_length_b 5.66254374
_cell_length_c 5.81859524
_cell_angle_alpha 119.11880735
_cell_angle_beta 89.99992081
_cell_angle_gamma 119.99798097
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe2 Bi2 O6'
_cell_volume 133.65002524
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97538000 0.95076000 0.92613200 1
Fe Fe1 1 0.47538100 0.95076300 0.42613700 1
Bi Bi2 1 0.26461600 0.52923000 0.79379700 1
Bi Bi3 1 0.76461300 0.52922700 0.29379200 1
O O4 1 0.21624400 0.90732000 0.12359900 1
O O5 1 0.71624400 0.90731900 0.62359700 1
O O6 1 0.69107700 0.90732000 0.12359800 1
O O7 1 0.19107500 0.90732000 0.62359800 1
O O8 1 0.21625500 0.43251100 0.12358500 1
O O9 1 0.71625500 0.43251100 0.62358400 1
|
# generated using pymatgen
data_FeBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66253796
_cell_length_b 5.66253796
_cell_length_c 7.21981350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeBiO3
_chemical_formula_sum 'Fe3 Bi3 O9'
_cell_volume 200.48360525
_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
Fe Fe0 1 0.33333333 0.66666667 0.71591317 1.0
Fe Fe1 1 0.00000000 0.00000000 0.04924650 1.0
Fe Fe2 1 0.66666667 0.33333333 0.38257983 1.0
Bi Bi3 1 0.33333333 0.66666667 0.13747317 1.0
Bi Bi4 1 0.00000000 0.00000000 0.47080650 1.0
Bi Bi5 1 0.66666667 0.33333333 0.80413983 1.0
O O6 1 0.17506333 0.35012667 0.91760417 1.0
O O7 1 0.64987333 0.82493667 0.91760417 1.0
O O8 1 0.17506333 0.82493667 0.91760417 1.0
O O9 1 0.84173000 0.68346000 0.25093750 1.0
O O10 1 0.31654000 0.15827000 0.25093750 1.0
O O11 1 0.84173000 0.15827000 0.25093750 1.0
O O12 1 0.50839667 0.01679333 0.58427083 1.0
O O13 1 0.98320667 0.49160333 0.58427083 1.0
O O14 1 0.50839667 0.49160333 0.58427083 1.0
|
[
[
0.16380384275533427,
0.11436104665810898,
5.524302302276464
],
[
3.490155170294734,
2.436120613288008,
5.370261862136092
],
[
4.892404147334418,
3.415010866774121,
8.670960070903181
],
[
1.5660429263931155,
1.0932513001442212,
3.0065837837500773
],
[
2.865204861437222,
3.639238015589565,
3.7295871529818356
],
[
4.485547832603216,
1.3174738054219581,
6.638703135821334
],
[
5.2140634203381095,
3.6392426591272726,
5.037779203116231
],
[
1.8876888939382757,
1.3174738054219584,
5.191832204597107
],
[
4.40398369358534,
1.4345095297995358,
3.7294952817947857
],
[
2.7836490811769266,
3.756283027042558,
6.638781326412708
]
] |
[
[
4.946700951434659,
0,
2.755063597759668
],
[
1.7060283145612034,
4.643537707410629,
2.755230596190472
],
[
0,
0,
5.818411217166282
]
] |
[
26,
26,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.640832
| 1.8606
| 0.033579
| 160
| 160
|
[
"Bi",
"Fe",
"O"
] |
mp-1106265
|
mp-1106265
|
Ba2YGaSe5
|
# generated using pymatgen
data_Ba2YGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40300500
_cell_length_b 8.78670301
_cell_length_c 9.54020479
_cell_angle_alpha 103.52325304
_cell_angle_beta 103.07385127
_cell_angle_gamma 107.39854701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YGaSe5
_chemical_formula_sum 'Ba4 Y2 Ga2 Se10'
_cell_volume 545.64585672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63353000 0.97796700 0.28912800 1
Ba Ba1 1 0.36647000 0.02203300 0.71087200 1
Ba Ba2 1 0.34330600 0.51094300 0.70731800 1
Ba Ba3 1 0.65669400 0.48905700 0.29268200 1
Y Y4 1 0.99792700 0.72996700 0.99833800 1
Y Y5 1 0.00207300 0.27003300 0.00166200 1
Ga Ga6 1 0.80572600 0.87179200 0.68764000 1
Ga Ga7 1 0.19427400 0.12820800 0.31236000 1
Se Se8 1 0.98783700 0.68256300 0.68505700 1
Se Se9 1 0.01216300 0.31743700 0.31494300 1
Se Se10 1 0.98392900 0.15365900 0.68747500 1
Se Se11 1 0.01607100 0.84634100 0.31252500 1
Se Se12 1 0.71296900 0.90875600 0.92735000 1
Se Se13 1 0.28703100 0.09124400 0.07265000 1
Se Se14 1 0.70543100 0.41111300 0.94494000 1
Se Se15 1 0.29456900 0.58888700 0.05506000 1
Se Se16 1 0.48864500 0.74162600 0.49250300 1
Se Se17 1 0.51135500 0.25837400 0.50749700 1
|
# generated using pymatgen
data_Ba2YGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40300500
_cell_length_b 8.78670301
_cell_length_c 9.54020479
_cell_angle_alpha 103.52325304
_cell_angle_beta 103.07385127
_cell_angle_gamma 107.39854701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YGaSe5
_chemical_formula_sum 'Ba4 Y2 Ga2 Se10'
_cell_volume 545.64585652
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63353000 0.97796700 0.28912800 1.0
Ba Ba1 1 0.36647000 0.02203300 0.71087200 1.0
Ba Ba2 1 0.34330600 0.51094300 0.70731800 1.0
Ba Ba3 1 0.65669400 0.48905700 0.29268200 1.0
Y Y4 1 0.99792700 0.72996700 0.99833800 1.0
Y Y5 1 0.00207300 0.27003300 0.00166200 1.0
Ga Ga6 1 0.80572600 0.87179200 0.68764000 1.0
Ga Ga7 1 0.19427400 0.12820800 0.31236000 1.0
Se Se8 1 0.98783700 0.68256300 0.68505700 1.0
Se Se9 1 0.01216300 0.31743700 0.31494300 1.0
Se Se10 1 0.98392900 0.15365900 0.68747500 1.0
Se Se11 1 0.01607100 0.84634100 0.31252500 1.0
Se Se12 1 0.71296900 0.90875600 0.92735000 1.0
Se Se13 1 0.28703100 0.09124400 0.07265000 1.0
Se Se14 1 0.70543100 0.41111300 0.94494000 1.0
Se Se15 1 0.29456900 0.58888700 0.05506000 1.0
Se Se16 1 0.48864500 0.74162600 0.49250300 1.0
Se Se17 1 0.51135500 0.25837400 0.50749700 1.0
|
[
[
1.4639627045741082,
7.756664465374906,
-0.3119868707654468
],
[
2.5727145720511984,
0.17475291923511255,
6.122899345502428
],
[
0.8536624855850959,
4.0525021927447975,
5.123229351071723
],
[
3.1830147910402107,
3.8789151918652225,
0.6876831236652592
],
[
4.878931300311044,
5.789672953991622,
6.35336017246472
],
[
-0.8422540236857381,
2.1417444306183975,
-0.5424476977277385
],
[
3.0427335009685015,
6.914546224563938,
3.419693994543089
],
[
0.993943775656805,
1.0168711600460811,
2.391218480193894
],
[
4.9566521572722735,
5.413692044291569,
3.4788922540740463
],
[
-0.919974880646968,
2.5177253403184507,
2.332020220662936
],
[
6.607443387424741,
1.218733663901791,
4.5952345833570645
],
[
-2.570766110799435,
6.712683720708228,
1.2156778913799167
],
[
2.2565123248468075,
7.207723136768663,
5.785958996810377
],
[
1.7801649517784992,
0.7236942478413566,
0.024953477926604704
],
[
3.7818911459046753,
3.2607087952391787,
6.988892720755473
],
[
0.254786130720632,
4.67070858937084,
-1.1779802460184912
],
[
1.1694299993486337,
5.88214534927879,
2.356483828804223
],
[
2.867247277276673,
2.049272035331229,
3.454428645932759
]
] |
[
[
7.2111139674753675,
0,
-1.6746099181918954
],
[
-3.1744366908500607,
7.931417384610019,
-2.054682397071123
],
[
0,
0,
9.54020479
]
] |
[
56,
56,
56,
56,
39,
39,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.91176
| 1.7113
| 0.001966
| 2
| 2
|
[
"Ba",
"Ga",
"Se",
"Y"
] |
mp-8790
|
mp-8790
|
Ba2CuO3
|
# generated using pymatgen
data_Ba2CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17678117
_cell_length_b 7.17678117
_cell_length_c 7.17678117
_cell_angle_alpha 148.84786861
_cell_angle_beta 146.19170662
_cell_angle_gamma 46.63049572
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuO3
_chemical_formula_sum 'Ba2 Cu1 O3'
_cell_volume 106.01745754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14523800 0.64523800 0.50000000 1
Ba Ba1 1 0.85476200 0.35476200 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
O O3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.35267200 0.85267200 0.50000000 1
O O5 1 0.64732800 0.14732800 0.50000000 1
|
# generated using pymatgen
data_Ba2CuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85418200
_cell_length_b 4.17360600
_cell_length_c 13.18146600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuO3
_chemical_formula_sum 'Ba4 Cu2 O6'
_cell_volume 212.03491512
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35476200 1.0
Ba Ba1 1 0.50000000 0.00000000 0.14523800 1.0
Ba Ba2 1 0.50000000 0.00000000 0.85476200 1.0
Ba Ba3 1 0.00000000 0.50000000 0.64523800 1.0
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.14732800 1.0
O O8 1 0.50000000 0.00000000 0.35267200 1.0
O O9 1 0.50000000 0.50000000 0.50000000 1.0
O O10 1 0.50000000 0.00000000 0.64732800 1.0
O O11 1 0.00000000 0.50000000 0.85267200 1.0
|
[
[
1.0279473330467708,
3.401029985563721,
3.6876403070077637
],
[
2.3464019803408385,
0.5778904455781886,
1.2406603002957974
],
[
-0.1691435780692442,
1.9894602155709549,
-0.6067827144720024
],
[
0,
0,
0
],
[
0.3279925575735258,
2.5756666048502304,
1.1766347736145775
],
[
3.046356755814083,
1.4032538262916796,
3.7516658336889845
]
] |
[
[
3.712636469526096,
0,
-1.0349151337524347
],
[
-0.3382871561384884,
3.9789204311419097,
-1.2135654289440048
],
[
0,
0,
7.17678117
]
] |
[
56,
56,
29,
8,
8,
8
] |
[
1,
1,
1
] | -2.28591
| 0
| 0
| 71
| 71
|
[
"Ba",
"Cu",
"O"
] |
mp-1225118
|
mp-1225118
|
Er(Fe5Si)2
|
# generated using pymatgen
data_Er(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74766200
_cell_length_b 6.33370632
_cell_length_c 6.33370632
_cell_angle_alpha 98.38614216
_cell_angle_beta 112.01154109
_cell_angle_gamma 67.98845891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Fe5Si)2
_chemical_formula_sum 'Er1 Fe10 Si2'
_cell_volume 163.69980483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.63898200 0.36101800 0.63898200 1
Fe Fe2 1 0.36101800 0.63898200 0.36101800 1
Fe Fe3 1 0.00000000 0.35447400 0.35447400 1
Fe Fe4 1 0.00000000 0.64552600 0.64552600 1
Fe Fe5 1 0.50000000 0.79110600 0.79110600 1
Fe Fe6 1 0.50000000 0.20889400 0.20889400 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Si Si11 1 0.73344100 0.76655900 0.23344100 1
Si Si12 1 0.26655900 0.23344100 0.76655900 1
|
# generated using pymatgen
data_Er(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74766200
_cell_length_b 8.27830800
_cell_length_c 8.33022600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Fe5Si)2
_chemical_formula_sum 'Er2 Fe20 Si4'
_cell_volume 327.39960960
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.13898200 1.0
Fe Fe3 1 0.50000000 0.50000000 0.86101800 1.0
Fe Fe4 1 0.00000000 0.35447400 0.00000000 1.0
Fe Fe5 1 0.00000000 0.64552600 0.00000000 1.0
Fe Fe6 1 0.50000000 0.79110600 0.00000000 1.0
Fe Fe7 1 0.50000000 0.20889400 0.00000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe10 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.63898200 1.0
Fe Fe13 1 0.00000000 0.00000000 0.36101800 1.0
Fe Fe14 1 0.50000000 0.85447400 0.50000000 1.0
Fe Fe15 1 0.50000000 0.14552600 0.50000000 1.0
Fe Fe16 1 0.00000000 0.29110600 0.50000000 1.0
Fe Fe17 1 0.00000000 0.70889400 0.50000000 1.0
Fe Fe18 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe19 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.25000000 1.0
Si Si22 1 0.00000000 0.50000000 0.73344100 1.0
Si Si23 1 0.00000000 0.50000000 0.26655900 1.0
Si Si24 1 0.50000000 0.00000000 0.23344100 1.0
Si Si25 1 0.50000000 0.00000000 0.76655900 1.0
|
[
[
0,
0,
0
],
[
0.799495225871212,
2.119867889843052,
4.356033221818347
],
[
1.4150625686742448,
3.752049548741872,
2.8333337301733366
],
[
3.626348606452933,
2.0814420621249523,
3.69708755053138
],
[
2.9898064077075768,
3.7904753764599723,
5.27167153995059
],
[
4.872215818013472,
4.645309117169164,
6.948951742545265
],
[
1.7439391961470379,
1.226608321415759,
2.0198073479367036
],
[
8.444443311784074e-17,
0,
3.1668531600211054
],
[
2.2007986098075265,
0,
4.056549229266248
],
[
3.308077507080255,
2.935958719292462,
7.651232705262091
],
[
1.1072788972727283,
2.935958719292462,
6.761536636016948
],
[
3.8983878182364977,
4.501171159804221,
3.024157164668672
],
[
2.717767195924013,
1.3707462787807032,
5.944601925813297
]
] |
[
[
4.401597219615053,
0,
1.7793921384902858
],
[
2.214557794545456,
5.871917438584924,
0.8556606319494718
],
[
0,
0,
6.333706320042212
]
] |
[
68,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.244115
| 0
| 0.006347
| 71
| 71
|
[
"Er",
"Fe",
"Si"
] |
mp-1079261
|
mp-1079261
|
ErCuSb2
|
# generated using pymatgen
data_ErCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29181200
_cell_length_b 4.29181200
_cell_length_c 9.78049300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuSb2
_chemical_formula_sum 'Er2 Cu2 Sb4'
_cell_volume 180.15326027
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.75030300 1
Er Er1 1 0.50000000 0.00000000 0.24969700 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
Sb Sb6 1 0.00000000 0.50000000 0.33651900 1
Sb Sb7 1 0.50000000 0.00000000 0.66348100 1
|
# generated using pymatgen
data_ErCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29181200
_cell_length_b 4.29181200
_cell_length_c 9.78049300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuSb2
_chemical_formula_sum 'Er2 Cu2 Sb4'
_cell_volume 180.15326027
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.75030300 1.0
Er Er1 1 0.50000000 0.00000000 0.24969700 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.33651900 1.0
Sb Sb7 1 0.50000000 0.00000000 0.66348100 1.0
|
[
[
-1.3139884570855502e-16,
2.145906,
7.338333239379001
],
[
2.145906,
0,
2.442159760621
],
[
2.145906,
2.145906,
4.8902465
],
[
0,
0,
4.8902465
],
[
2.145906,
2.145906,
2.6279769141711005e-16
],
[
0,
0,
0
],
[
-1.3139884570855502e-16,
2.145906,
3.291321723867
],
[
2.145906,
0,
6.489171276133
]
] |
[
[
4.291812,
0,
2.6279769141711005e-16
],
[
-2.6279769141711005e-16,
4.291812,
2.6279769141711005e-16
],
[
0,
0,
9.780493
]
] |
[
68,
68,
29,
29,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.670119
| 0
| 0
| 129
| 129
|
[
"Cu",
"Er",
"Sb"
] |
mp-1174771
|
mp-1174771
|
Li6Mn3CoO10
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02846478
_cell_length_b 5.82695064
_cell_length_c 6.63840141
_cell_angle_alpha 76.41165843
_cell_angle_beta 81.56712287
_cell_angle_gamma 106.92337901
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 175.97453142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79508200 0.10156200 0.40422500 1
Li Li1 1 0.98632700 0.49955900 0.98833300 1
Li Li2 1 0.60226900 0.70120200 0.79397700 1
Li Li3 1 0.40986500 0.29755900 0.20140200 1
Li Li4 1 0.20773600 0.90047500 0.61323100 1
Li Li5 1 0.59857300 0.20054100 0.79377600 1
Mn Mn6 1 0.00212600 0.99999400 0.99495600 1
Mn Mn7 1 0.20190400 0.39919200 0.60427600 1
Mn Mn8 1 0.40171600 0.80342500 0.19611600 1
Co Co9 1 0.80116400 0.59849300 0.40441300 1
O O10 1 0.69922100 0.12302000 0.10316300 1
O O11 1 0.91626600 0.54887400 0.67152500 1
O O12 1 0.50588300 0.72200300 0.50872200 1
O O13 1 0.26966600 0.33597000 0.88882400 1
O O14 1 0.09109800 0.94091000 0.27898700 1
O O15 1 0.92310300 0.06362000 0.71305600 1
O O16 1 0.10608500 0.46669300 0.32205600 1
O O17 1 0.70914400 0.66357800 0.11393000 1
O O18 1 0.49969900 0.27832300 0.49770400 1
O O19 1 0.27307000 0.85500800 0.90733100 1
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02846478
_cell_length_b 5.82695064
_cell_length_c 6.63840141
_cell_angle_alpha 103.58834157
_cell_angle_beta 98.43287713
_cell_angle_gamma 106.92337901
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 175.97453144
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20491800 0.89843800 0.40422500 1.0
Li Li1 1 0.01367300 0.50044100 0.98833300 1.0
Li Li2 1 0.39773100 0.29879800 0.79397700 1.0
Li Li3 1 0.59013500 0.70244100 0.20140200 1.0
Li Li4 1 0.79226400 0.09952500 0.61323100 1.0
Li Li5 1 0.40142700 0.79945900 0.79377600 1.0
Mn Mn6 1 0.99787400 0.00000600 0.99495600 1.0
Mn Mn7 1 0.79809600 0.60080800 0.60427600 1.0
Mn Mn8 1 0.59828400 0.19657500 0.19611600 1.0
Co Co9 1 0.19883600 0.40150700 0.40441300 1.0
O O10 1 0.30077900 0.87698000 0.10316300 1.0
O O11 1 0.08373400 0.45112600 0.67152500 1.0
O O12 1 0.49411700 0.27799700 0.50872200 1.0
O O13 1 0.73033400 0.66403000 0.88882400 1.0
O O14 1 0.90890200 0.05909000 0.27898700 1.0
O O15 1 0.07689700 0.93638000 0.71305600 1.0
O O16 1 0.89391500 0.53330700 0.32205600 1.0
O O17 1 0.29085600 0.33642200 0.11393000 1.0
O O18 1 0.50030100 0.72167700 0.49770400 1.0
O O19 1 0.72693000 0.14499200 0.90733100 1.0
|
[
[
-0.7036355965010982,
4.788064769486208,
1.3023258521148011
],
[
-0.8916756141850434,
2.667010880335035,
5.865760075658544
],
[
1.40535386441067,
1.5923905455834901,
4.568383017205161
],
[
1.588331632590796,
3.7435337827904225,
-0.05984265485050338
],
[
3.7499421222369644,
0.53040070231125,
3.3503854954105603
],
[
0.4636297769927941,
4.260573876604368,
3.8789137275402226
],
[
4.963512316545029,
0.00003197592779484907,
5.869049176846391
],
[
2.817649911846623,
3.201898871180282,
2.6003769706218978
],
[
2.598955452185006,
1.0476113344067723,
0.5915925873333052
],
[
0.2190673391473672,
2.1397598069116612,
1.9883619412950766
],
[
-0.1856639051563341,
4.673708193046171,
-0.7375589132053195
],
[
-0.4486148161603938,
2.404195400460839,
3.7785091612412236
],
[
1.9246770408322764,
1.4815353332370818,
2.6321448744901907
],
[
2.3593553697164755,
3.538829222363621,
4.452738900475319
],
[
4.407652505991221,
0.3149095955746968,
1.1008834439878414
],
[
-1.4131853663277638,
4.990269878223646,
3.394933287495072
],
[
3.423708502090903,
2.8421643541573056,
0.7486372201597634
],
[
0.8015962096199101,
1.7929009301477559,
0.08126304193401655
],
[
1.1045999228291095,
3.846048607303452,
1.9470407811496089
],
[
3.3377731275923725,
0.7727089538257998,
5.288673716712552
]
] |
[
[
4.974098756590768,
0,
-0.7374276936640193
],
[
-1.9176815378514322,
5.329321299284101,
-1.3690090464920288
],
[
0,
0,
6.63840141
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.060506
| 0.8346
| 0.030033
| 1
| 1
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-989590
|
mp-989590
|
Ca6Sn2NF
|
# generated using pymatgen
data_Ca6Sn2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96057813
_cell_length_b 6.96057813
_cell_length_c 6.96057813
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6Sn2NF
_chemical_formula_sum 'Ca6 Sn2 N1 F1'
_cell_volume 238.46296575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24071600 0.75928400 0.75928400 1
Ca Ca1 1 0.24071600 0.75928400 0.24071600 1
Ca Ca2 1 0.75928400 0.24071600 0.75928400 1
Ca Ca3 1 0.75928400 0.75928400 0.24071600 1
Ca Ca4 1 0.24071600 0.24071600 0.75928400 1
Ca Ca5 1 0.75928400 0.24071600 0.24071600 1
Sn Sn6 1 0.25000000 0.25000000 0.25000000 1
Sn Sn7 1 0.75000000 0.75000000 0.75000000 1
N N8 1 0.00000000 0.00000000 0.00000000 1
F F9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ca6Sn2NF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84374399
_cell_length_b 9.84374399
_cell_length_c 9.84374399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6Sn2NF
_chemical_formula_sum 'Ca24 Sn8 N4 F4'
_cell_volume 953.85186107
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.75928400 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.74071600 1.0
Ca Ca2 1 0.00000000 0.50000000 0.25928400 1.0
Ca Ca3 1 0.75928400 0.00000000 0.00000000 1.0
Ca Ca4 1 0.74071600 0.50000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.24071600 0.00000000 1.0
Ca Ca6 1 0.00000000 0.25928400 0.50000000 1.0
Ca Ca7 1 0.00000000 0.00000000 0.24071600 1.0
Ca Ca8 1 0.00000000 0.00000000 0.75928400 1.0
Ca Ca9 1 0.75928400 0.50000000 0.50000000 1.0
Ca Ca10 1 0.74071600 0.00000000 0.50000000 1.0
Ca Ca11 1 0.00000000 0.74071600 0.50000000 1.0
Ca Ca12 1 0.50000000 0.75928400 0.50000000 1.0
Ca Ca13 1 0.50000000 0.50000000 0.24071600 1.0
Ca Ca14 1 0.50000000 0.50000000 0.75928400 1.0
Ca Ca15 1 0.25928400 0.00000000 0.50000000 1.0
Ca Ca16 1 0.24071600 0.50000000 0.50000000 1.0
Ca Ca17 1 0.50000000 0.24071600 0.50000000 1.0
Ca Ca18 1 0.50000000 0.25928400 0.00000000 1.0
Ca Ca19 1 0.50000000 0.00000000 0.74071600 1.0
Ca Ca20 1 0.50000000 0.00000000 0.25928400 1.0
Ca Ca21 1 0.25928400 0.50000000 0.00000000 1.0
Ca Ca22 1 0.24071600 0.00000000 0.00000000 1.0
Ca Ca23 1 0.50000000 0.74071600 0.00000000 1.0
Sn Sn24 1 0.75000000 0.25000000 0.75000000 1.0
Sn Sn25 1 0.75000000 0.25000000 0.25000000 1.0
Sn Sn26 1 0.75000000 0.75000000 0.25000000 1.0
Sn Sn27 1 0.75000000 0.75000000 0.75000000 1.0
Sn Sn28 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn29 1 0.25000000 0.25000000 0.75000000 1.0
Sn Sn30 1 0.25000000 0.75000000 0.75000000 1.0
Sn Sn31 1 0.25000000 0.75000000 0.25000000 1.0
N N32 1 0.00000000 0.00000000 0.00000000 1.0
N N33 1 0.00000000 0.50000000 0.50000000 1.0
N N34 1 0.50000000 0.00000000 0.50000000 1.0
N N35 1 0.50000000 0.50000000 0.00000000 1.0
F F36 1 0.00000000 0.50000000 0.00000000 1.0
F F37 1 0.00000000 0.00000000 0.50000000 1.0
F F38 1 0.50000000 0.50000000 0.50000000 1.0
F F39 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
5.060674104682899,
1.368058413045081,
8.76534466985892
],
[
2.9767092094589445,
4.315229831380222,
8.76534466985892
],
[
5.060674104682899,
1.3680584130450806,
5.15581159014108
],
[
6.102656552294876,
4.315229831380222,
6.96057813
],
[
1.9347267618469677,
1.368058413045081,
6.96057813
],
[
2.9767092094589445,
4.315229831380222,
5.15581159014108
],
[
6.028037485606384,
4.262466183318978,
10.440867195
],
[
2.009345828535461,
1.4208220611063254,
3.4802890649999996
],
[
0,
0,
0
],
[
4.018691657070922,
2.8416441222126516,
6.960578129999998
]
] |
[
[
6.028037485606384,
0,
3.4802890649999996
],
[
2.009345828535461,
5.683288244425304,
3.4802890650000005
],
[
0,
0,
6.96057813
]
] |
[
20,
20,
20,
20,
20,
20,
50,
50,
7,
9
] |
[
1,
1,
1
] | -1.314986
| 0.4712
| 0
| 225
| 225
|
[
"Ca",
"Sn",
"N",
"F"
] |
mp-1219244
|
mp-1219244
|
Sm2CrFe16
|
# generated using pymatgen
data_Sm2CrFe16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43933384
_cell_length_b 6.43933384
_cell_length_c 6.43933419
_cell_angle_alpha 82.60181875
_cell_angle_beta 82.60181875
_cell_angle_gamma 82.60182224
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CrFe16
_chemical_formula_sum 'Sm2 Cr1 Fe16'
_cell_volume 260.86599820
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65831400 0.65831400 0.65831400 1
Sm Sm1 1 0.34587800 0.34587800 0.34587800 1
Cr Cr2 1 0.09160300 0.09160300 0.09160300 1
Fe Fe3 1 0.29444400 0.70411000 0.99964800 1
Fe Fe4 1 0.70411000 0.99964800 0.29444400 1
Fe Fe5 1 0.99964800 0.29444400 0.70411000 1
Fe Fe6 1 0.29444400 0.99964800 0.70411000 1
Fe Fe7 1 0.99964800 0.70411000 0.29444400 1
Fe Fe8 1 0.70411000 0.29444400 0.99964800 1
Fe Fe9 1 0.00112200 0.00112200 0.49840500 1
Fe Fe10 1 0.00112200 0.49840500 0.00112200 1
Fe Fe11 1 0.49840500 0.00112200 0.00112200 1
Fe Fe12 1 0.84445100 0.34074900 0.34074900 1
Fe Fe13 1 0.34074900 0.34074900 0.84445100 1
Fe Fe14 1 0.34074900 0.84445100 0.34074900 1
Fe Fe15 1 0.15597600 0.65897200 0.65897200 1
Fe Fe16 1 0.65897200 0.65897200 0.15597600 1
Fe Fe17 1 0.65897200 0.15597600 0.65897200 1
Fe Fe18 1 0.90728200 0.90728200 0.90728200 1
|
# generated using pymatgen
data_Sm2CrFe16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50009597
_cell_length_b 8.50009597
_cell_length_c 12.50721000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CrFe16
_chemical_formula_sum 'Sm6 Cr3 Fe48'
_cell_volume 782.59799758
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33333333 0.66666667 0.32498067 1.0
Sm Sm1 1 0.33333333 0.66666667 0.01254467 1.0
Sm Sm2 1 0.00000000 0.00000000 0.65831400 1.0
Sm Sm3 1 0.00000000 0.00000000 0.34587800 1.0
Sm Sm4 1 0.66666667 0.33333333 0.99164733 1.0
Sm Sm5 1 0.66666667 0.33333333 0.67921133 1.0
Cr Cr6 1 0.33333333 0.66666667 0.75826967 1.0
Cr Cr7 1 0.00000000 0.00000000 0.09160300 1.0
Cr Cr8 1 0.66666667 0.33333333 0.42493633 1.0
Fe Fe9 1 0.96171000 0.33308600 0.33273400 1.0
Fe Fe10 1 0.37137600 0.03829000 0.33273400 1.0
Fe Fe11 1 0.66691400 0.62862400 0.33273400 1.0
Fe Fe12 1 0.96171000 0.62862400 0.33273400 1.0
Fe Fe13 1 0.66691400 0.03829000 0.33273400 1.0
Fe Fe14 1 0.37137600 0.33308600 0.33273400 1.0
Fe Fe15 1 0.16757233 0.33514467 0.83354967 1.0
Fe Fe16 1 0.16757233 0.83242767 0.83354967 1.0
Fe Fe17 1 0.66485533 0.83242767 0.83354967 1.0
Fe Fe18 1 0.66913467 0.83456733 0.17531633 1.0
Fe Fe19 1 0.16543267 0.33086533 0.17531633 1.0
Fe Fe20 1 0.16543267 0.83456733 0.17531633 1.0
Fe Fe21 1 0.99800267 0.49900133 0.15797333 1.0
Fe Fe22 1 0.50099867 0.00199733 0.15797333 1.0
Fe Fe23 1 0.50099867 0.49900133 0.15797333 1.0
Fe Fe24 1 0.33333333 0.66666667 0.57394867 1.0
Fe Fe25 1 0.62837667 0.66641933 0.66606733 1.0
Fe Fe26 1 0.03804267 0.37162333 0.66606733 1.0
Fe Fe27 1 0.33358067 0.96195733 0.66606733 1.0
Fe Fe28 1 0.62837667 0.96195733 0.66606733 1.0
Fe Fe29 1 0.33358067 0.37162333 0.66606733 1.0
Fe Fe30 1 0.03804267 0.66641933 0.66606733 1.0
Fe Fe31 1 0.83423900 0.66847800 0.16688300 1.0
Fe Fe32 1 0.83423900 0.16576100 0.16688300 1.0
Fe Fe33 1 0.33152200 0.16576100 0.16688300 1.0
Fe Fe34 1 0.33580133 0.16790067 0.50864967 1.0
Fe Fe35 1 0.83209933 0.66419867 0.50864967 1.0
Fe Fe36 1 0.83209933 0.16790067 0.50864967 1.0
Fe Fe37 1 0.66466933 0.83233467 0.49130667 1.0
Fe Fe38 1 0.16766533 0.33533067 0.49130667 1.0
Fe Fe39 1 0.16766533 0.83233467 0.49130667 1.0
Fe Fe40 1 0.00000000 0.00000000 0.90728200 1.0
Fe Fe41 1 0.29504333 0.99975267 0.99940067 1.0
Fe Fe42 1 0.70470933 0.70495667 0.99940067 1.0
Fe Fe43 1 0.00024733 0.29529067 0.99940067 1.0
Fe Fe44 1 0.29504333 0.29529067 0.99940067 1.0
Fe Fe45 1 0.00024733 0.70495667 0.99940067 1.0
Fe Fe46 1 0.70470933 0.99975267 0.99940067 1.0
Fe Fe47 1 0.50090567 0.00181133 0.50021633 1.0
Fe Fe48 1 0.50090567 0.49909433 0.50021633 1.0
Fe Fe49 1 0.99818867 0.49909433 0.50021633 1.0
Fe Fe50 1 0.00246800 0.50123400 0.84198300 1.0
Fe Fe51 1 0.49876600 0.99753200 0.84198300 1.0
Fe Fe52 1 0.49876600 0.50123400 0.84198300 1.0
Fe Fe53 1 0.33133600 0.16566800 0.82464000 1.0
Fe Fe54 1 0.83433200 0.66866400 0.82464000 1.0
Fe Fe55 1 0.83433200 0.16566800 0.82464000 1.0
Fe Fe56 1 0.66666667 0.33333333 0.24061533 1.0
|
[
[
2.430816224122198,
2.167670567346779,
2.766851748797666
],
[
4.653542639017284,
4.1497778862874375,
5.296847396811769
],
[
6.462501142990733,
5.7629093388845645,
7.3558759447345
],
[
2.4034378051572847,
4.4760773775189024,
0.8326207445846324
],
[
0.21778988672490338,
1.87713878874826,
4.7889414509261305
],
[
4.505745118514402,
0.0022331030235548067,
2.490641840481357
],
[
0.5162125242852804,
4.4760773775189024,
2.490641840481357
],
[
1.8897294727642429,
0.002233103023555511,
4.78894145092613
],
[
4.721030813347067,
1.8771387887482607,
0.8326207445846323
],
[
7.1061994003814375,
6.336924664663508,
4.886387490130349
],
[
3.9306854246900778,
6.336924664663508,
7.676234158344964
],
[
6.7439518512220324,
3.182140088351022,
7.676234158344964
],
[
4.323107783722148,
0.9868094949170418,
4.920733112665951
],
[
4.690031275992527,
4.182316481195984,
2.094874705133343
],
[
1.4735273122863692,
4.182316481195984,
4.92073311266595
],
[
2.792544296776264,
5.35452427940945,
3.1785852178450917
],
[
2.426135092687276,
2.1634961872629765,
6.000482838968834
],
[
5.638130732427326,
2.1634961872629757,
3.1785852178450913
],
[
0.6596126814331338,
0.5882069492553347,
0.750797400083767
]
] |
[
[
6.385727997320157,
0,
0.8291551406164208
],
[
0.7284535147177869,
6.344042680551086,
0.8291551406164208
],
[
0,
0,
6.43933419
]
] |
[
62,
62,
24,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | 0.025577
| 0
| 0.025577
| 160
| 160
|
[
"Cr",
"Fe",
"Sm"
] |
mp-980055
|
mp-980055
|
YErMg2
|
# generated using pymatgen
data_YErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35794607
_cell_length_b 5.35794607
_cell_length_c 5.35794607
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YErMg2
_chemical_formula_sum 'Y1 Er1 Mg2'
_cell_volume 108.76270900
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57728000
_cell_length_b 7.57728000
_cell_length_c 7.57728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YErMg2
_chemical_formula_sum 'Y4 Er4 Mg8'
_cell_volume 435.05083576
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Y Y2 1 0.50000000 0.50000000 0.50000000 1.0
Y Y3 1 0.50000000 0.00000000 0.00000000 1.0
Er Er4 1 0.00000000 0.00000000 0.00000000 1.0
Er Er5 1 0.00000000 0.50000000 0.50000000 1.0
Er Er6 1 0.50000000 0.00000000 0.50000000 1.0
Er Er7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.0934116058179977,
2.1873723234750733,
5.357946069999999
],
[
0,
0,
0
],
[
1.5467058029090002,
1.0936861617375362,
2.6789730350000007
],
[
4.640117408726996,
3.28105848521261,
8.036919104999997
]
] |
[
[
4.640117408726996,
0,
2.6789730349999994
],
[
1.5467058029089975,
4.3747446469501465,
2.678973034999999
],
[
0,
0,
5.357946069999999
]
] |
[
39,
68,
12,
12
] |
[
1,
1,
1
] | -0.085349
| 0
| 0.003446
| 225
| 225
|
[
"Y",
"Er",
"Mg"
] |
mp-1247376
|
mp-1247376
|
Sr2PtN2
|
# generated using pymatgen
data_Sr2PtN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88450224
_cell_length_b 3.88450224
_cell_length_c 6.99269839
_cell_angle_alpha 106.12526676
_cell_angle_beta 106.12526676
_cell_angle_gamma 90.00325945
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PtN2
_chemical_formula_sum 'Sr2 Pt1 N2'
_cell_volume 97.03475789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14940600 0.64940600 0.79881400 1
Sr Sr1 1 0.85059400 0.35059400 0.20118600 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
N N3 1 0.64972600 0.14972600 0.79945000 1
N N4 1 0.35027400 0.85027400 0.20055000 1
|
# generated using pymatgen
data_Sr2PtN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88450224
_cell_length_b 3.88450224
_cell_length_c 12.86135044
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2PtN2
_chemical_formula_sum 'Sr4 Pt2 N4'
_cell_volume 194.06951663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.64940700 1.0
Sr Sr1 1 0.50000000 0.50000000 0.35059300 1.0
Sr Sr2 1 0.00000000 0.00000000 0.14940700 1.0
Sr Sr3 1 0.00000000 0.00000000 0.85059300 1.0
Pt Pt4 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.00000000 1.0
N N6 1 0.00000000 0.00000000 0.64972500 1.0
N N7 1 0.00000000 0.00000000 0.35027500 1.0
N N8 1 0.50000000 0.50000000 0.14972500 1.0
N N9 1 0.50000000 0.50000000 0.85027500 1.0
|
[
[
0.5109588652116198,
0.5555804391825861,
5.263497661704981
],
[
2.9089265606119157,
3.1630147924853933,
-0.42871483653551495
],
[
1.7099427129117675,
1.8592976158339898,
2.4173914125847324
],
[
2.2219810148975943,
2.4160680054907093,
4.188270255357178
],
[
1.1979044109259411,
1.30252722617727,
0.6465125698122872
]
] |
[
[
3.731640514101252,
0,
-1.0789887516017775
],
[
-0.31175508827771686,
3.7185952316679796,
-1.078988378303555
],
[
0,
0,
6.992759955074797
]
] |
[
38,
38,
78,
7,
7
] |
[
1,
1,
1
] | -0.720226
| 0
| 0.037351
| 139
| 139
|
[
"N",
"Pt",
"Sr"
] |
mp-1025500
|
mp-1025500
|
ZnCu2SnS4
|
# generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69580659
_cell_length_b 6.69580659
_cell_length_c 6.69580659
_cell_angle_alpha 131.95257914
_cell_angle_beta 131.95257914
_cell_angle_gamma 70.30393329
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SnS4
_chemical_formula_sum 'Zn1 Cu2 Sn1 S4'
_cell_volume 162.72633693
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
S S4 1 0.89122100 0.37571900 0.00000000 1
S S5 1 0.37571900 0.89122100 0.00000000 1
S S6 1 0.10877900 0.10877900 0.48449800 1
S S7 1 0.62428100 0.62428100 0.51550200 1
|
# generated using pymatgen
data_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45192200
_cell_length_b 5.45192200
_cell_length_c 10.94935599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SnS4
_chemical_formula_sum 'Zn2 Cu4 Sn2 S8'
_cell_volume 325.45267322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1.0
S S8 1 0.75775100 0.75775100 0.86653000 1.0
S S9 1 0.24224900 0.24224900 0.86653000 1.0
S S10 1 0.25775100 0.74224900 0.63347000 1.0
S S11 1 0.74224900 0.25775100 0.63347000 1.0
S S12 1 0.25775100 0.25775100 0.36653000 1.0
S S13 1 0.74224900 0.74224900 0.36653000 1.0
S S14 1 0.75775100 0.24224900 0.13347000 1.0
S S15 1 0.24224900 0.75775100 0.13347000 1.0
|
[
[
0,
0,
0
],
[
3.487417523305612,
1.2200994223513304,
1.1283459459524976
],
[
0.5029315830084946,
3.6602982670539914,
1.1283459456607225
],
[
1.9951745531570533,
2.440198844702661,
-2.21955734919339
],
[
3.5562829208783646,
4.3495129091494995,
-2.1688536294763647
],
[
1.4992499758752298,
1.8336581394656777,
0.11951887577141741
],
[
-0.07592581325773519,
3.046739549939644,
3.281359268315284
],
[
3.0010911291323543,
0.5308847802558211,
3.2813592686161037
]
] |
[
[
4.979660493454171,
0,
-2.2195573489016156
],
[
-0.9893113871400642,
4.880397689405322,
-2.219557349485165
],
[
0,
0,
6.695806590000001
]
] |
[
30,
29,
29,
50,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.704996
| 0
| 0.002763
| 121
| 121
|
[
"Zn",
"Cu",
"Sn",
"S"
] |
mp-4909
|
mp-4909
|
V2NiS4
|
# generated using pymatgen
data_V2NiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29195225
_cell_length_b 6.29195225
_cell_length_c 5.85472676
_cell_angle_alpha 65.15002588
_cell_angle_beta 65.15002588
_cell_angle_gamma 29.69166264
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2NiS4
_chemical_formula_sum 'V2 Ni1 S4'
_cell_volume 103.39058564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74179100 0.74179100 0.30909500 1
V V1 1 0.25820900 0.25820900 0.69090500 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
S S3 1 0.10729200 0.10729200 0.55341400 1
S S4 1 0.36142100 0.36142100 0.98008900 1
S S5 1 0.89270800 0.89270800 0.44658600 1
S S6 1 0.63857900 0.63857900 0.01991100 1
|
# generated using pymatgen
data_V2NiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.16383799
_cell_length_b 3.22423600
_cell_length_c 5.85472676
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.76979502
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2NiS4
_chemical_formula_sum 'V4 Ni2 S8'
_cell_volume 206.78117100
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24179100 0.50000000 0.69090500 1.0
V V1 1 0.25820900 0.00000000 0.30909500 1.0
V V2 1 0.74179100 0.00000000 0.69090500 1.0
V V3 1 0.75820900 0.50000000 0.30909500 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
S S6 1 0.10729200 0.00000000 0.44658600 1.0
S S7 1 0.36142100 0.00000000 0.01991100 1.0
S S8 1 0.39270800 0.50000000 0.55341400 1.0
S S9 1 0.13857900 0.50000000 0.98008900 1.0
S S10 1 0.60729200 0.50000000 0.44658600 1.0
S S11 1 0.86142100 0.50000000 0.01991100 1.0
S S12 1 0.89270800 0.00000000 0.55341400 1.0
S S13 1 0.63857900 0.00000000 0.98008900 1.0
|
[
[
0.603151985818393,
1.629691951067815,
2.2754671324492217
],
[
1.861280138564757,
3.6427710492001126,
0.7299624235261917
],
[
0,
0,
0
],
[
2.421297280911222,
2.9178548388302743,
2.8426979047639267
],
[
1.351010374107652,
5.167482989469592,
-1.1950947842840318
],
[
0.04313484347192794,
2.3546081614376524,
0.1627316512114888
],
[
1.1134217502754977,
0.10498001079833463,
4.200524340259445
]
] |
[
[
3.116606958059516,
0,
-0.8261106693049401
],
[
-0.6521748336763659,
5.272463000267927,
-2.4604120247196453
],
[
0,
0,
6.291952249999999
]
] |
[
23,
23,
28,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.085206
| 0
| 0.001574
| 12
| 12
|
[
"V",
"Ni",
"S"
] |
mp-1173173
|
mp-1173173
|
SrLaGaCuO5
|
# generated using pymatgen
data_SrLaGaCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37563233
_cell_length_b 5.64861326
_cell_length_c 9.18496571
_cell_angle_alpha 107.81193332
_cell_angle_beta 107.29526463
_cell_angle_gamma 90.10991000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaGaCuO5
_chemical_formula_sum 'Sr2 La2 Ga2 Cu2 O10'
_cell_volume 252.19920540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34476300 0.37016300 0.77670800 1
Sr Sr1 1 0.84593100 0.90598300 0.77667800 1
La La2 1 0.06663800 0.08358400 0.20861300 1
La La3 1 0.56516200 0.62529100 0.20805200 1
Ga Ga4 1 0.24041200 0.68664700 0.50028400 1
Ga Ga5 1 0.73967700 0.31363500 0.50017100 1
Cu Cu6 1 0.45326000 0.99845700 0.99237500 1
Cu Cu7 1 0.95217400 0.49382800 0.99222100 1
O O8 1 0.21087800 0.74254500 0.99818300 1
O O9 1 0.08301400 0.37049200 0.48497000 1
O O10 1 0.06627700 0.73417200 0.30773800 1
O O11 1 0.28340400 0.90326600 0.70113600 1
O O12 1 0.21931000 0.26400300 0.02841300 1
O O13 1 0.71124100 0.75573900 0.99906200 1
O O14 1 0.58341700 0.61419200 0.48468700 1
O O15 1 0.56459100 0.07396900 0.30708600 1
O O16 1 0.78040800 0.29651600 0.70083900 1
O O17 1 0.72144200 0.26751900 0.03278500 1
|
# generated using pymatgen
data_SrLaGaCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.42997787
_cell_length_b 5.64861326
_cell_length_c 5.37563233
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.63042634
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLaGaCuO5
_chemical_formula_sum 'Sr4 La4 Ga4 Cu4 O20'
_cell_volume 504.39966451
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.13863500 0.26791000 0.43194500 1.0
Sr Sr1 1 0.13863500 0.73209000 0.93194500 1.0
Sr Sr2 1 0.63863500 0.76791000 0.43194500 1.0
Sr Sr3 1 0.63863500 0.23209000 0.93194500 1.0
La La4 1 0.85458750 0.27044150 0.14197500 1.0
La La5 1 0.85458750 0.72955850 0.64197500 1.0
La La6 1 0.35458750 0.77044150 0.14197500 1.0
La La7 1 0.35458750 0.22955850 0.64197500 1.0
Ga Ga8 1 0.00042300 0.81321400 0.25987200 1.0
Ga Ga9 1 0.00042300 0.18678600 0.75987200 1.0
Ga Ga10 1 0.50042300 0.31321400 0.25987200 1.0
Ga Ga11 1 0.50042300 0.68678600 0.75987200 1.0
Cu Cu12 1 0.24646850 0.74744950 0.53911500 1.0
Cu Cu13 1 0.24646850 0.25255050 0.03911500 1.0
Cu Cu14 1 0.74646850 0.24744950 0.53911500 1.0
Cu Cu15 1 0.74646850 0.75255050 0.03911500 1.0
O O16 1 0.24937250 0.00626550 0.78730500 1.0
O O17 1 0.99276600 0.12171200 0.40195600 1.0
O O18 1 0.90415000 0.66941600 0.24146100 1.0
O O19 1 0.10084900 0.69702100 0.41773200 1.0
O O20 1 0.76448750 0.99992250 0.80910300 1.0
O O21 1 0.24937250 0.99373450 0.28730500 1.0
O O22 1 0.99276600 0.87828800 0.90195600 1.0
O O23 1 0.90415000 0.33058400 0.74146100 1.0
O O24 1 0.10084900 0.30297900 0.91773200 1.0
O O25 1 0.76448750 0.00007750 0.30910300 1.0
O O26 1 0.74937250 0.50626550 0.78730500 1.0
O O27 1 0.49276600 0.62171200 0.40195600 1.0
O O28 1 0.40415000 0.16941600 0.24146100 1.0
O O29 1 0.60084900 0.19702100 0.41773200 1.0
O O30 1 0.26448750 0.49992250 0.80910300 1.0
O O31 1 0.74937250 0.49373450 0.28730500 1.0
O O32 1 0.49276600 0.37828800 0.90195600 1.0
O O33 1 0.40415000 0.83058400 0.74146100 1.0
O O34 1 0.60084900 0.80297900 0.91773200 1.0
O O35 1 0.26448750 0.50007750 0.30910300 1.0
|
[
[
2.0331119297125384,
1.9802675294901826,
3.359514326521574
],
[
4.325303625126358,
4.846753233494715,
5.065831462528748
],
[
0.6878022137807491,
0.44715079893157184,
7.614725807904906
],
[
2.9878477646706445,
3.3451302906623455,
9.339424057348593
],
[
0.9851053315294535,
3.6733675659691687,
6.174774510552457
],
[
3.753044335454616,
1.6778586909325173,
6.304245855388907
],
[
2.262259357407613,
5.341463022215022,
2.642973964057472
],
[
-0.04730746226664709,
2.6418403610114405,
0.9921695414982702
],
[
3.6709295336436316,
3.972406082415821,
2.5300043835369936
],
[
1.878600437544036,
1.9820275865926003,
5.985815236288353
],
[
0.8659623489170613,
3.927612896645171,
7.992534958008834
],
[
1.6863931069877225,
4.832218050676268,
4.956730979355588
],
[
4.02868686518892,
1.4123415051963504,
10.614628280275243
],
[
1.0934932726406281,
4.042990256912174,
1.769570510218216
],
[
4.323332859898023,
3.285753774614519,
7.187256789957408
],
[
3.783398027170704,
0.3957132638563532,
7.628166595973907
],
[
4.58496775703196,
1.5862768747127913,
4.684648509434671
],
[
1.4650898229026268,
1.4311511124063836,
9.808045354295203
]
] |
[
[
5.146642469294554,
0,
1.552254566942835
],
[
-0.5131646104199988,
5.349717636528185,
1.7389695377089303
],
[
0,
0,
9.159860391847898
]
] |
[
38,
38,
57,
57,
31,
31,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.65374
| 0
| 0.026647
| 9
| 9
|
[
"Cu",
"Ga",
"La",
"O",
"Sr"
] |
mp-759283
|
mp-759283
|
FeOF
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12241500
_cell_length_b 4.75112700
_cell_length_c 9.43724612
_cell_angle_alpha 89.89409931
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe4 O4 F4'
_cell_volume 140.00121468
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.97596700 0.98882900 1
Fe Fe1 1 0.00000000 0.97788700 0.48788000 1
Fe Fe2 1 0.50000000 0.48354300 0.27757900 1
Fe Fe3 1 0.50000000 0.54862300 0.73902300 1
O O4 1 0.50000000 0.80510000 0.40046700 1
O O5 1 0.50000000 0.80609600 0.90535000 1
O O6 1 0.00000000 0.70662300 0.65140300 1
O O7 1 0.00000000 0.29791200 0.35026400 1
F F8 1 0.00000000 0.69511500 0.15182200 1
F F9 1 0.00000000 0.30731100 0.84885300 1
F F10 1 0.50000000 0.19548400 0.09417100 1
F F11 1 0.50000000 0.20034100 0.60435800 1
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75112700
_cell_length_b 3.12241500
_cell_length_c 9.43724612
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.10590069
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe4 O4 F4'
_cell_volume 140.00121467
_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 0.02403300 0.00000000 0.98882900 1.0
Fe Fe1 1 0.02211300 0.00000000 0.48788000 1.0
Fe Fe2 1 0.51645700 0.50000000 0.27757900 1.0
Fe Fe3 1 0.45137700 0.50000000 0.73902300 1.0
O O4 1 0.19490000 0.50000000 0.40046700 1.0
O O5 1 0.19390400 0.50000000 0.90535000 1.0
O O6 1 0.29337700 0.00000000 0.65140300 1.0
O O7 1 0.70208800 0.00000000 0.35026400 1.0
F F8 1 0.30488500 0.00000000 0.15182200 1.0
F F9 1 0.69268900 0.00000000 0.84885300 1.0
F F10 1 0.80451600 0.50000000 0.09417100 1.0
F F11 1 0.79965900 0.50000000 0.60435800 1.0
|
[
[
-2.839303952382985e-16,
4.6369352442840155,
9.340393173660802
],
[
-2.8448896572158074e-16,
4.646057392542128,
4.612831027722154
],
[
1.5612074999999999,
2.2973702787356802,
2.623827611181255
],
[
1.5612074999999999,
2.6065730957346194,
6.979159714856863
],
[
1.5612074999999999,
3.825125813857498,
3.7863756901642627
],
[
1.5612074999999999,
3.829857928266394,
8.551089569419636
],
[
-2.0557226594185273e-16,
3.3572498794751295,
6.153655699102979
],
[
-8.666919261228298e-17,
1.4154153290993852,
3.3081437123588255
],
[
-2.0222433410767973e-16,
3.3025740033530675,
1.4388857868308025
],
[
-8.940356968122564e-17,
1.4600710954941765,
8.01353335613254
],
[
1.5612075,
0.9287677240046194,
0.8904315623064716
],
[
1.5612075,
0.9518439084263134,
5.70523450065392
]
] |
[
[
3.122415,
0,
1.9119277676798416e-16
],
[
-2.909221267095081e-16,
4.751118884433608,
0.008781577724782955
],
[
0,
0,
9.43724612
]
] |
[
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.078814
| 0.4785
| 0.042303
| 6
| 6
|
[
"F",
"Fe",
"O"
] |
mp-1113013
|
mp-1113013
|
Cs2LiMoBr6
|
# generated using pymatgen
data_Cs2LiMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73142776
_cell_length_b 7.73142776
_cell_length_c 7.73142776
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiMoBr6
_chemical_formula_sum 'Cs2 Li1 Mo1 Br6'
_cell_volume 326.78650216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75939800 0.24060200 0.24060200 1
Br Br5 1 0.24060200 0.24060200 0.75939800 1
Br Br6 1 0.24060200 0.75939800 0.75939800 1
Br Br7 1 0.24060200 0.75939800 0.24060200 1
Br Br8 1 0.75939800 0.24060200 0.75939800 1
Br Br9 1 0.75939800 0.75939800 0.24060200 1
|
# generated using pymatgen
data_Cs2LiMoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93388999
_cell_length_b 10.93388999
_cell_length_c 10.93388999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiMoBr6
_chemical_formula_sum 'Cs8 Li4 Mo4 Br24'
_cell_volume 1307.14600672
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24060200 0.00000000 1.0
Br Br17 1 0.74060200 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75939800 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74060200 1.0
Br Br20 1 0.00000000 0.50000000 0.25939800 1.0
Br Br21 1 0.75939800 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74060200 0.50000000 1.0
Br Br23 1 0.74060200 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25939800 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24060200 1.0
Br Br26 1 0.00000000 0.00000000 0.75939800 1.0
Br Br27 1 0.75939800 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24060200 0.50000000 1.0
Br Br29 1 0.24060200 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75939800 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24060200 1.0
Br Br32 1 0.50000000 0.50000000 0.75939800 1.0
Br Br33 1 0.25939800 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74060200 0.00000000 1.0
Br Br35 1 0.24060200 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25939800 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74060200 1.0
Br Br38 1 0.50000000 0.00000000 0.25939800 1.0
Br Br39 1 0.25939800 0.50000000 0.00000000 1.0
|
[
[
2.231870949228075,
1.5781710829324263,
3.86571388
],
[
6.695612847684218,
4.73451324879728,
11.597141639999998
],
[
4.463741898456146,
3.1563421658648525,
7.731427759999999
],
[
0,
0,
0
],
[
3.3058561774804183,
4.793839856146875,
5.725910861911519
],
[
2.1479704565046918,
1.5188444755828296,
7.731427759999999
],
[
5.621627619431874,
1.5188444755828296,
9.736944658088479
],
[
3.3058561774804183,
4.793839856146875,
9.736944658088479
],
[
5.621627619431874,
1.5188444755828296,
5.725910861911519
],
[
6.7795133404076005,
4.7938398561468745,
7.731427759999998
]
] |
[
[
6.6956128476842185,
0,
3.865713879999999
],
[
2.2318709492280715,
6.312684331729708,
3.8657138799999986
],
[
0,
0,
7.73142776
]
] |
[
55,
55,
3,
42,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.570772
| 1.3776
| 0.047541
| 225
| 225
|
[
"Br",
"Cs",
"Li",
"Mo"
] |
mp-569940
|
mp-569940
|
K3Bi
|
# generated using pymatgen
data_K3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24571847
_cell_length_b 6.24571847
_cell_length_c 11.09282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000502
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Bi
_chemical_formula_sum 'K6 Bi2'
_cell_volume 374.74646185
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333300 0.66666700 0.91808100 1
K K1 1 0.66666700 0.33333300 0.41808100 1
K K2 1 0.00000000 0.00000000 0.25000000 1
K K3 1 0.66666700 0.33333300 0.08191900 1
K K4 1 0.00000000 0.00000000 0.75000000 1
K K5 1 0.33333300 0.66666700 0.58191900 1
Bi Bi6 1 0.66666700 0.33333300 0.75000000 1
Bi Bi7 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_K3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24571847
_cell_length_b 6.24571847
_cell_length_c 11.09282400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Bi
_chemical_formula_sum 'K6 Bi2'
_cell_volume 374.74648035
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.91808100 1.0
K K1 1 0.66666667 0.33333333 0.41808100 1.0
K K2 1 0.00000000 0.00000000 0.25000000 1.0
K K3 1 0.66666667 0.33333333 0.08191900 1.0
K K4 1 0.00000000 0.00000000 0.75000000 1.0
K K5 1 0.33333333 0.66666667 0.58191900 1.0
Bi Bi6 1 0.66666667 0.33333333 0.75000000 1.0
Bi Bi7 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
3.122858998045952,
1.802983665570384,
0.9087130492560009
],
[
-2.155524573502836e-15,
3.605967331140768,
6.455125049256002
],
[
0,
0,
8.319618
],
[
-2.155524573502836e-15,
3.605967331140768,
10.184110950744001
],
[
0,
0,
2.773206
],
[
3.122858998045952,
1.802983665570384,
4.637698950744002
],
[
-2.155524573502836e-15,
3.605967331140768,
2.773206000000001
],
[
3.122858998045952,
1.802983665570384,
8.319618000000002
]
] |
[
[
6.245717996091906,
0,
1.7692679125299342e-15
],
[
-3.122858998045956,
5.408950996711151,
3.8243995663305026e-16
],
[
0,
0,
11.092824
]
] |
[
19,
19,
19,
19,
19,
19,
83,
83
] |
[
1,
1,
1
] | -0.365096
| 0.037
| 0.000017
| 194
| 194
|
[
"Bi",
"K"
] |
mp-1079937
|
mp-1079937
|
Pr3Si2
|
# generated using pymatgen
data_Pr3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88243000
_cell_length_b 7.88243000
_cell_length_c 4.34159100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Si2
_chemical_formula_sum 'Pr6 Si4'
_cell_volume 269.75478287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.00000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1
Pr Pr2 1 0.67751600 0.17751600 0.50000000 1
Pr Pr3 1 0.32248400 0.82248400 0.50000000 1
Pr Pr4 1 0.17751600 0.32248400 0.50000000 1
Pr Pr5 1 0.82248400 0.67751600 0.50000000 1
Si Si6 1 0.10940900 0.60940900 0.00000000 1
Si Si7 1 0.89059100 0.39059100 0.00000000 1
Si Si8 1 0.60940900 0.89059100 0.00000000 1
Si Si9 1 0.39059100 0.10940900 0.00000000 1
|
# generated using pymatgen
data_Pr3Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88243000
_cell_length_b 7.88243000
_cell_length_c 4.34159100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Si2
_chemical_formula_sum 'Pr6 Si4'
_cell_volume 269.75478287
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr2 1 0.17751600 0.67751600 0.50000000 1.0
Pr Pr3 1 0.82248400 0.32248400 0.50000000 1.0
Pr Pr4 1 0.32248400 0.17751600 0.50000000 1.0
Pr Pr5 1 0.67751600 0.82248400 0.50000000 1.0
Si Si6 1 0.60940900 0.10940900 0.00000000 1.0
Si Si7 1 0.39059100 0.89059100 0.00000000 1.0
Si Si8 1 0.89059100 0.60940900 0.00000000 1.0
Si Si9 1 0.10940900 0.39059100 0.00000000 1.0
|
[
[
-2.4132981672507664e-16,
3.9412149999999997,
3.941215
],
[
0,
0,
0
],
[
2.1707954999999997,
5.34047244388,
1.3992574438800003
],
[
2.1707955,
2.5419575561199994,
6.48317255612
],
[
2.1707955,
1.3992574438799998,
2.54195755612
],
[
2.1707954999999997,
6.48317255612,
5.34047244388
],
[
-5.280730783614776e-17,
0.8624087838700001,
4.80362378387
],
[
-4.2985232561400574e-16,
7.020021216130001,
3.0788062161300007
],
[
-2.941371245612245e-16,
4.80362378387,
7.020021216130001
],
[
-1.8852250888892888e-16,
3.0788062161300003,
0.8624087838700003
]
] |
[
[
4.341591,
0,
2.658457760678478e-16
],
[
-4.826596334501536e-16,
7.88243,
4.826596334501536e-16
],
[
0,
0,
7.88243
]
] |
[
59,
59,
59,
59,
59,
59,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.581453
| 0
| 0
| 127
| 127
|
[
"Pr",
"Si"
] |
mp-1220186
|
mp-1220186
|
NdFeRu
|
# generated using pymatgen
data_NdFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34526978
_cell_length_b 5.34526978
_cell_length_c 5.34526978
_cell_angle_alpha 88.54692978
_cell_angle_beta 58.93073565
_cell_angle_gamma 117.29473775
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdFeRu
_chemical_formula_sum 'Nd2 Fe2 Ru2'
_cell_volume 109.14602245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75211800 0.74788200 1
Nd Nd1 1 0.00000000 0.99788200 0.00211800 1
Fe Fe2 1 0.75000000 0.37500000 0.87500000 1
Fe Fe3 1 0.25000000 0.37500000 0.37500000 1
Ru Ru4 1 0.25000000 0.87500000 0.37500000 1
Ru Ru5 1 0.75000000 0.37500000 0.37500000 1
|
# generated using pymatgen
data_NdFeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25864848
_cell_length_b 5.56232822
_cell_length_c 7.46289200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdFeRu
_chemical_formula_sum 'Nd4 Fe4 Ru4'
_cell_volume 218.29204511
_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 0.75000000 0.87288200 1.0
Nd Nd1 1 0.50000000 0.75000000 0.62711800 1.0
Nd Nd2 1 0.50000000 0.25000000 0.37288200 1.0
Nd Nd3 1 0.00000000 0.25000000 0.12711800 1.0
Fe Fe4 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru8 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru10 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.5596224888509866,
1.105513230654845,
2.5847544491831638
],
[
4.572224978249433,
0.009445934043323162,
2.5977496452928914
],
[
3.883471108295087,
2.787397911745419,
6.489471609814934
],
[
1.5942415964038943,
2.787397911745419,
5.196113884539893
],
[
3.0659237335502105,
0.5574795823490842,
5.263886937238027
],
[
3.883471108295087,
2.787397911745419,
3.8168367198149338
]
] |
[
[
4.578459023782385,
0,
2.5867154505500807
],
[
1.635094749489754,
4.45983665879267,
2.4511693451538137
],
[
0,
0,
5.34526978
]
] |
[
60,
60,
26,
26,
44,
44
] |
[
1,
1,
1
] | -0.075538
| 0
| 0.047125
| 74
| 74
|
[
"Fe",
"Nd",
"Ru"
] |
mp-977369
|
mp-977369
|
HoMgHg2
|
# generated using pymatgen
data_HoMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07067687
_cell_length_b 5.07067687
_cell_length_c 5.07067687
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMgHg2
_chemical_formula_sum 'Ho1 Mg1 Hg2'
_cell_volume 92.18978665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HoMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17102000
_cell_length_b 7.17102000
_cell_length_c 7.17102000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMgHg2
_chemical_formula_sum 'Ho4 Mg4 Hg8'
_cell_volume 368.75914661
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9275566558681074,
2.070095163672152,
5.07067687
],
[
0,
0,
0
],
[
4.391334983802162,
3.1051427455082274,
7.606015305000001
],
[
1.4637783279340542,
1.0350475818360756,
2.535338435
]
] |
[
[
4.391334983802163,
0,
2.5353384350000003
],
[
1.4637783279340533,
4.140190327344302,
2.5353384350000012
],
[
0,
0,
5.070676869999999
]
] |
[
67,
12,
80,
80
] |
[
1,
1,
1
] | -0.45125
| 0
| 0
| 225
| 225
|
[
"Ho",
"Mg",
"Hg"
] |
mp-981549
|
mp-981549
|
Y3Th
|
# generated using pymatgen
data_Y3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23325425
_cell_length_b 7.23325425
_cell_length_c 5.81055600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000225
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Th
_chemical_formula_sum 'Y6 Th2'
_cell_volume 263.27872994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16805400 0.33610800 0.25000000 1
Y Y1 1 0.66389200 0.83194600 0.25000000 1
Y Y2 1 0.16805400 0.83194600 0.25000000 1
Y Y3 1 0.83194600 0.66389200 0.75000000 1
Y Y4 1 0.33610800 0.16805400 0.75000000 1
Y Y5 1 0.83194600 0.16805400 0.75000000 1
Th Th6 1 0.33333300 0.66666700 0.75000000 1
Th Th7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Y3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23325425
_cell_length_b 7.23325425
_cell_length_c 5.81055600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Th
_chemical_formula_sum 'Y6 Th2'
_cell_volume 263.27873620
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16805400 0.33610800 0.25000000 1.0
Y Y1 1 0.66389200 0.83194600 0.25000000 1.0
Y Y2 1 0.16805400 0.83194600 0.25000000 1.0
Y Y3 1 0.83194600 0.66389200 0.75000000 1.0
Y Y4 1 0.33610800 0.16805400 0.75000000 1.0
Y Y5 1 0.83194600 0.16805400 0.75000000 1.0
Th Th6 1 0.33333333 0.66666667 0.75000000 1.0
Th Th7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.357917000000002,
5.211460983885251,
-1.7932609557521553
],
[
4.357917000000001,
2.1054416132437734,
8.26804988024683e-8
],
[
4.357917000000002,
5.211460983885251,
1.7932613650593454
],
[
1.4526390000000011,
1.052720806621888,
5.409888326745999
],
[
1.4526390000000016,
4.158740177263365,
3.616627288313345
],
[
1.4526390000000011,
1.052720806621888,
1.8233660059344985
],
[
1.4526390000000022,
4.176121193671426,
1.6399589613648448e-7
],
[
4.357917000000001,
2.0880605968357133,
3.6166272069979484
]
] |
[
[
5.810556,
0,
3.557939403333224e-16
],
[
2.39828503275238e-15,
6.264181790507138,
-3.6166268790061555
],
[
0,
0,
7.23325425
]
] |
[
39,
39,
39,
39,
39,
39,
90,
90
] |
[
1,
1,
1
] | 0.05487
| 0
| 0.05487
| 194
| 194
|
[
"Th",
"Y"
] |
mp-1184310
|
mp-1184310
|
Eu2ZnGa
|
# generated using pymatgen
data_Eu2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31816990
_cell_length_b 5.31816990
_cell_length_c 5.31816990
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnGa
_chemical_formula_sum 'Eu2 Zn1 Ga1'
_cell_volume 106.35835832
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 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_Eu2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52102800
_cell_length_b 7.52102800
_cell_length_c 7.52102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnGa
_chemical_formula_sum 'Eu8 Zn4 Ga4'
_cell_volume 425.43343321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 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
|
[
[
4.605670235041748,
3.2567006551070605,
7.977254850000001
],
[
1.535223411680583,
1.0855668850356877,
2.6590849500000013
],
[
0,
0,
0
],
[
3.0704468233611655,
2.1711337700713735,
5.318169900000001
]
] |
[
[
4.605670235041748,
0,
2.659084950000001
],
[
1.5352234116805827,
4.342267540142747,
2.6590849500000004
],
[
0,
0,
5.3181699
]
] |
[
63,
63,
30,
31
] |
[
1,
1,
1
] | -0.362143
| 0
| 0
| 225
| 225
|
[
"Eu",
"Ga",
"Zn"
] |
mp-1225824
|
mp-1225824
|
CsVZnF6
|
# generated using pymatgen
data_CsVZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53672736
_cell_length_b 7.53672736
_cell_length_c 7.53672736
_cell_angle_alpha 120.81719162
_cell_angle_beta 119.39949186
_cell_angle_gamma 89.81684800
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsVZnF6
_chemical_formula_sum 'Cs2 V2 Zn2 F12'
_cell_volume 302.15918746
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37351700 0.62351700 0.75000000 1
Cs Cs1 1 0.62648300 0.37648300 0.25000000 1
V V2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.50000000 0.00000000 0.50000000 1
Zn Zn4 1 0.00000000 0.00000000 0.50000000 1
Zn Zn5 1 0.00000000 0.50000000 0.00000000 1
F F6 1 0.31723100 0.06723100 0.25000000 1
F F7 1 0.92991900 0.67991900 0.25000000 1
F F8 1 0.32791600 0.69020600 0.25992700 1
F F9 1 0.93027900 0.06798900 0.24007300 1
F F10 1 0.32791600 0.06798900 0.63771000 1
F F11 1 0.93027900 0.69020600 0.86229000 1
F F12 1 0.68276900 0.93276900 0.75000000 1
F F13 1 0.07008100 0.32008100 0.75000000 1
F F14 1 0.67208400 0.30979400 0.74007300 1
F F15 1 0.06972100 0.93201100 0.75992700 1
F F16 1 0.67208400 0.93201100 0.36229000 1
F F17 1 0.06972100 0.30979400 0.13771000 1
|
# generated using pymatgen
data_CsVZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44344400
_cell_length_b 7.60503200
_cell_length_c 10.67556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsVZnF6
_chemical_formula_sum 'Cs4 V4 Zn4 F24'
_cell_volume 604.31837557
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.25000000 0.37648300 1.0
Cs Cs1 1 0.00000000 0.75000000 0.62351700 1.0
Cs Cs2 1 0.50000000 0.75000000 0.87648300 1.0
Cs Cs3 1 0.50000000 0.25000000 0.12351700 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
V V5 1 0.50000000 0.00000000 0.50000000 1.0
V V6 1 0.50000000 0.50000000 0.50000000 1.0
V V7 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn8 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn9 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn11 1 0.25000000 0.25000000 0.75000000 1.0
F F12 1 0.50000000 0.25000000 0.43276900 1.0
F F13 1 0.00000000 0.75000000 0.32008100 1.0
F F14 1 0.31110850 0.05118150 0.62090250 1.0
F F15 1 0.18889150 0.94881850 0.12090250 1.0
F F16 1 0.68889150 0.05118150 0.62090250 1.0
F F17 1 0.81110850 0.94881850 0.12090250 1.0
F F18 1 0.50000000 0.75000000 0.56723100 1.0
F F19 1 0.00000000 0.25000000 0.67991900 1.0
F F20 1 0.68889150 0.94881850 0.37909750 1.0
F F21 1 0.81110850 0.05118150 0.87909750 1.0
F F22 1 0.31110850 0.94881850 0.37909750 1.0
F F23 1 0.18889150 0.05118150 0.87909750 1.0
F F24 1 0.00000000 0.75000000 0.93276900 1.0
F F25 1 0.50000000 0.25000000 0.82008100 1.0
F F26 1 0.81110850 0.55118150 0.12090250 1.0
F F27 1 0.68889150 0.44881850 0.62090250 1.0
F F28 1 0.18889150 0.55118150 0.12090250 1.0
F F29 1 0.31110850 0.44881850 0.62090250 1.0
F F30 1 0.00000000 0.25000000 0.06723100 1.0
F F31 1 0.50000000 0.75000000 0.17991900 1.0
F F32 1 0.18889150 0.44881850 0.87909750 1.0
F F33 1 0.31110850 0.55118150 0.37909750 1.0
F F34 1 0.81110850 0.44881850 0.87909750 1.0
F F35 1 0.68889150 0.55118150 0.37909750 1.0
|
[
[
4.311368415298225,
0.7834425793129696,
7.48142199291508
],
[
4.340165356151462,
5.410611794104565,
7.430712497824984
],
[
0,
0,
0
],
[
1.0894727194465263,
3.0970271867087673,
5.618238438332171
],
[
4.3257668857248435,
3.097027186708767,
3.68770356580174
],
[
7.562061052003161,
3.0970271867087673,
13.062259731976184
],
[
0.8334022651071596,
1.1320811237751496,
6.069161458891282
],
[
5.643011181233164,
3.531112711252242,
5.136487744062144
],
[
1.6814557825337815,
3.528882851677811,
7.423043150836776
],
[
4.8423809495670564,
1.0658976527951836,
3.6990968033613605
],
[
5.708810277052174,
3.528882851677811,
9.710099804494131
],
[
0.815026455048665,
1.0658976527951827,
1.4120401497040043
],
[
7.818131506342527,
5.061973249642385,
8.842973031848782
],
[
3.0085225902165225,
2.6629416621652924,
9.775646746677918
],
[
6.970077988915906,
2.6651715217397234,
7.489091339903289
],
[
3.80915282188263,
5.128156720622351,
11.213037687378705
],
[
2.9427234943975145,
2.6651715217397225,
5.2020346862459315
],
[
7.836507316401021,
5.128156720622352,
13.500094341036059
]
] |
[
[
6.472588332556635,
0,
3.6756576140757242
],
[
2.1789454388930523,
6.194054373417535,
3.699749517527756
],
[
0,
0,
7.536727359136583
]
] |
[
55,
55,
23,
23,
30,
30,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.035398
| 2.3203
| 0
| 74
| 74
|
[
"Cs",
"F",
"V",
"Zn"
] |
mp-30777
|
mp-30777
|
MgPt3
|
# generated using pymatgen
data_MgPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96698500
_cell_length_b 3.96698500
_cell_length_c 3.96698500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPt3
_chemical_formula_sum 'Mg1 Pt3'
_cell_volume 62.42832390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_MgPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96698500
_cell_length_b 3.96698500
_cell_length_c 3.96698500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPt3
_chemical_formula_sum 'Mg1 Pt3'
_cell_volume 62.42832390
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.2145388706288909e-16,
1.9834925,
1.9834925000000003
],
[
1.9834925,
0,
1.9834925000000003
],
[
1.9834924999999999,
1.9834925,
2.4290777412577818e-16
]
] |
[
[
3.966985,
0,
2.4290777412577818e-16
],
[
-2.4290777412577818e-16,
3.966985,
2.4290777412577818e-16
],
[
0,
0,
3.966985
]
] |
[
12,
78,
78,
78
] |
[
1,
1,
1
] | -0.577994
| 0
| 0
| 221
| 221
|
[
"Mg",
"Pt"
] |
mp-761036
|
mp-761036
|
CdSeO4
|
# generated using pymatgen
data_CdSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21643267
_cell_length_b 5.21643267
_cell_length_c 7.30807200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.39244518
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSeO4
_chemical_formula_sum 'Cd2 Se2 O8'
_cell_volume 182.51618721
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1
Se Se2 1 0.64492700 0.35507300 0.25000000 1
Se Se3 1 0.35507300 0.64492700 0.75000000 1
O O4 1 0.28983200 0.23130600 0.25000000 1
O O5 1 0.23130600 0.28983200 0.75000000 1
O O6 1 0.74399600 0.25600400 0.05612100 1
O O7 1 0.74399600 0.25600400 0.44387900 1
O O8 1 0.25600400 0.74399600 0.55612100 1
O O9 1 0.25600400 0.74399600 0.94387900 1
O O10 1 0.76869400 0.71016800 0.25000000 1
O O11 1 0.71016800 0.76869400 0.75000000 1
|
# generated using pymatgen
data_CdSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72845600
_cell_length_b 8.71948800
_cell_length_c 7.30807200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSeO4
_chemical_formula_sum 'Cd4 Se4 O16'
_cell_volume 365.03237467
_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 0.00000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1.0
Se Se4 1 0.50000000 0.85507300 0.25000000 1.0
Se Se5 1 0.50000000 0.14492700 0.75000000 1.0
Se Se6 1 0.00000000 0.35507300 0.25000000 1.0
Se Se7 1 0.00000000 0.64492700 0.75000000 1.0
O O8 1 0.26056900 0.97073700 0.25000000 1.0
O O9 1 0.26056900 0.02926300 0.75000000 1.0
O O10 1 0.50000000 0.75600400 0.05612100 1.0
O O11 1 0.50000000 0.75600400 0.44387900 1.0
O O12 1 0.50000000 0.24399600 0.55612100 1.0
O O13 1 0.50000000 0.24399600 0.94387900 1.0
O O14 1 0.73943100 0.97073700 0.25000000 1.0
O O15 1 0.73943100 0.02926300 0.75000000 1.0
O O16 1 0.76056900 0.47073700 0.25000000 1.0
O O17 1 0.76056900 0.52926300 0.75000000 1.0
O O18 1 0.00000000 0.25600400 0.05612100 1.0
O O19 1 0.00000000 0.25600400 0.44387900 1.0
O O20 1 0.00000000 0.74399600 0.55612100 1.0
O O21 1 0.00000000 0.74399600 0.94387900 1.0
O O22 1 0.23943100 0.47073700 0.25000000 1.0
O O23 1 0.23943100 0.52926300 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.654036
],
[
0.5165293289012355,
3.08770302703434,
5.481054
],
[
2.628839377993367,
1.6999753102570745,
1.8270180000000011
],
[
0.6063315646122562,
1.3876223878538452,
5.481054
],
[
1.0328395925613825,
1.1074187254855279,
1.827018000000001
],
[
-0.20543567504388333,
3.5620135322314628,
6.8979356912880005
],
[
-0.20543567504388333,
3.5620135322314628,
4.064172308712001
],
[
3.3508043819384854,
1.2256648050599515,
3.2438996912880014
],
[
3.3508043819384854,
1.2256648050599515,
0.41013630871200096
],
[
2.112529114333219,
3.6802596118058863,
5.481054
],
[
2.5390371422823446,
3.400055949437569,
1.8270180000000014
]
] |
[
[
5.21643267,
0,
3.1941437861415904e-16
],
[
-2.0710639631053978,
4.787678337291415,
3.1941437861415904e-16
],
[
0,
0,
7.308072
]
] |
[
48,
48,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.316283
| 1.7262
| 0
| 63
| 63
|
[
"Cd",
"Se",
"O"
] |
mp-1188309
|
mp-1188309
|
Tb6CoBr10
|
# generated using pymatgen
data_Tb6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39397300
_cell_length_b 9.15238896
_cell_length_c 9.23940995
_cell_angle_alpha 108.32203888
_cell_angle_beta 97.23686007
_cell_angle_gamma 105.53485935
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6CoBr10
_chemical_formula_sum 'Tb6 Co1 Br10'
_cell_volume 556.57054606
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02719200 0.70905900 0.40867500 1
Tb Tb1 1 0.97280800 0.29094100 0.59132500 1
Tb Tb2 1 0.87901300 0.95588000 0.74225900 1
Tb Tb3 1 0.12098700 0.04412000 0.25774100 1
Tb Tb4 1 0.35975600 0.13575400 0.67807100 1
Tb Tb5 1 0.64024400 0.86424600 0.32192900 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
Br Br7 1 0.45153800 0.82154600 0.58546100 1
Br Br8 1 0.54846200 0.17845400 0.41453900 1
Br Br9 1 0.91463200 0.62992100 0.67276700 1
Br Br10 1 0.08536800 0.37007900 0.32723300 1
Br Br11 1 0.25387200 0.08502700 0.95839400 1
Br Br12 1 0.74612800 0.91497300 0.04160600 1
Br Br13 1 0.35766800 0.45861800 0.77411700 1
Br Br14 1 0.64233200 0.54138200 0.22588300 1
Br Br15 1 0.79192700 0.26062300 0.84997300 1
Br Br16 1 0.20807300 0.73937700 0.15002700 1
|
# generated using pymatgen
data_Tb6CoBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39397300
_cell_length_b 9.15238896
_cell_length_c 9.23940995
_cell_angle_alpha 108.32203888
_cell_angle_beta 97.23686007
_cell_angle_gamma 105.53485935
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6CoBr10
_chemical_formula_sum 'Tb6 Co1 Br10'
_cell_volume 556.57054598
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02719200 0.70905900 0.40867500 1.0
Tb Tb1 1 0.97280800 0.29094100 0.59132500 1.0
Tb Tb2 1 0.87901300 0.95588000 0.74225900 1.0
Tb Tb3 1 0.12098700 0.04412000 0.25774100 1.0
Tb Tb4 1 0.35975600 0.13575400 0.67807100 1.0
Tb Tb5 1 0.64024400 0.86424600 0.32192900 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
Br Br7 1 0.45153800 0.82154600 0.58546100 1.0
Br Br8 1 0.54846200 0.17845400 0.41453900 1.0
Br Br9 1 0.91463200 0.62992100 0.67276700 1.0
Br Br10 1 0.08536800 0.37007900 0.32723300 1.0
Br Br11 1 0.25387200 0.08502700 0.95839400 1.0
Br Br12 1 0.74612800 0.91497300 0.04160600 1.0
Br Br13 1 0.35766800 0.45861800 0.77411700 1.0
Br Br14 1 0.64233200 0.54138200 0.22588300 1.0
Br Br15 1 0.79192700 0.26062300 0.84997300 1.0
Br Br16 1 0.20807300 0.73937700 0.15002700 1.0
|
[
[
-1.8116236017432148,
5.823096641701728,
1.7105382545148184
],
[
6.310430719256635,
2.38933228410237,
3.7203187853107944
],
[
3.7364947975711624,
7.850096561597621,
3.2891118338216487
],
[
0.7623123199422582,
0.3623323642064768,
2.1417452060039643
],
[
2.25380177358873,
1.1148700763936095,
5.5393075578421564
],
[
2.2450053439246895,
7.097558849410488,
-0.10845051801654353
],
[
0,
0,
4.619704975
],
[
0.9819418136212373,
6.746888134278653,
2.62504918524055
],
[
3.5168653038921827,
1.4655407915254444,
2.8058078545850624
],
[
4.922268653173017,
5.173181441371442,
3.5516944015563805
],
[
-0.4234615356595968,
3.0392474844326545,
1.8791626382692321
],
[
1.6210102398073847,
0.698278194274345,
8.373897999506907
],
[
2.8777968777060345,
7.514150731529753,
-2.943040959681295
],
[
1.3227584429707873,
3.7663677290944237,
5.49974121242846
],
[
3.176048674542632,
4.446061196709674,
-0.06888417260284674
],
[
5.0696454973275,
2.140347863929841,
6.365780232952715
],
[
-0.5708383798140795,
6.072081061874256,
-0.9349231931271021
]
] |
[
[
7.335071616136523,
0,
-0.9314296059699462
],
[
-2.8362644986231036,
8.212428925804097,
-2.8771233042044417
],
[
0,
0,
9.23940995
]
] |
[
65,
65,
65,
65,
65,
65,
27,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.887103
| 0.0011
| 0
| 2
| 2
|
[
"Br",
"Co",
"Tb"
] |
mp-29015
|
mp-29015
|
CaThBr6
|
# generated using pymatgen
data_CaThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17980700
_cell_length_b 9.22087600
_cell_length_c 13.80782300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaThBr6
_chemical_formula_sum 'Ca2 Th2 Br12'
_cell_volume 532.17396232
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.25000000 0.26729900 1
Ca Ca1 1 0.50000000 0.75000000 0.73270100 1
Th Th2 1 0.00000000 0.25000000 0.75798500 1
Th Th3 1 0.00000000 0.75000000 0.24201500 1
Br Br4 1 0.00000000 0.25000000 0.40800700 1
Br Br5 1 0.50000000 0.07414900 0.65254600 1
Br Br6 1 0.50000000 0.25000000 0.90667000 1
Br Br7 1 0.50000000 0.75000000 0.09333000 1
Br Br8 1 0.00000000 0.05355900 0.15698200 1
Br Br9 1 0.00000000 0.75000000 0.59199300 1
Br Br10 1 0.00000000 0.94644100 0.84301800 1
Br Br11 1 0.50000000 0.57414900 0.34745400 1
Br Br12 1 0.00000000 0.55355900 0.84301800 1
Br Br13 1 0.00000000 0.44644100 0.15698200 1
Br Br14 1 0.50000000 0.42585100 0.65254600 1
Br Br15 1 0.50000000 0.92585100 0.34745400 1
|
# generated using pymatgen
data_CaThBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17980700
_cell_length_b 9.22087600
_cell_length_c 13.80782300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaThBr6
_chemical_formula_sum 'Ca2 Th2 Br12'
_cell_volume 532.17396232
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.75000000 0.26729900 1.0
Ca Ca1 1 0.50000000 0.25000000 0.73270100 1.0
Th Th2 1 0.00000000 0.75000000 0.75798500 1.0
Th Th3 1 0.00000000 0.25000000 0.24201500 1.0
Br Br4 1 0.00000000 0.75000000 0.40800700 1.0
Br Br5 1 0.50000000 0.57414900 0.65254600 1.0
Br Br6 1 0.50000000 0.75000000 0.90667000 1.0
Br Br7 1 0.50000000 0.25000000 0.09333000 1.0
Br Br8 1 0.00000000 0.55355900 0.15698200 1.0
Br Br9 1 0.00000000 0.25000000 0.59199300 1.0
Br Br10 1 0.00000000 0.44644100 0.84301800 1.0
Br Br11 1 0.50000000 0.07414900 0.34745400 1.0
Br Br12 1 0.00000000 0.05355900 0.84301800 1.0
Br Br13 1 0.00000000 0.94644100 0.15698200 1.0
Br Br14 1 0.50000000 0.92585100 0.65254600 1.0
Br Br15 1 0.50000000 0.42585100 0.34745400 1.0
|
[
[
2.0899035,
2.305219,
3.6908172800770007
],
[
2.0899034999999997,
6.915657,
10.117005719923002
],
[
-1.4115395348418313e-16,
2.305219,
10.466122716655
],
[
-4.234618604525494e-16,
6.915657,
3.3417002833450007
],
[
-1.4115395348418313e-16,
2.305219,
5.633688438761
],
[
2.0899035,
0.6837187345240001,
9.010239667358
],
[
2.0899035,
2.305219,
12.51913887941
],
[
2.0899034999999997,
6.915657,
1.2886841205900006
],
[
-3.024025837863746e-17,
0.49386089768400004,
2.1675796701860004
],
[
-4.234618604525494e-16,
6.915657,
8.174134561239
],
[
-5.343755555580951e-16,
8.727015102316,
11.640243329814002
],
[
2.0899034999999997,
5.294156734524001,
4.7975833326420005
],
[
-3.125481653470037e-16,
5.104298897684001,
11.640243329814002
],
[
-2.520676485897288e-16,
4.116577102316,
2.1675796701860004
],
[
2.0899034999999997,
3.926719265476,
9.010239667358
],
[
2.0899034999999997,
8.537157265476,
4.7975833326420005
]
] |
[
[
4.179807,
0,
2.5593936318018505e-16
],
[
-5.646158139367325e-16,
9.220876,
5.646158139367325e-16
],
[
0,
0,
13.807823
]
] |
[
20,
20,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.204852
| 2.0535
| 0.053062
| 51
| 51
|
[
"Ca",
"Th",
"Br"
] |
mp-1147541
|
mp-1147541
|
Cu3As4(OF)6
|
# generated using pymatgen
data_Cu3As4(OF)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98328591
_cell_length_b 6.98328591
_cell_length_c 6.98328591
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3As4(OF)6
_chemical_formula_sum 'Cu3 As4 O6 F6'
_cell_volume 262.15465828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.50000000 0.00000000 1
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
As As3 1 0.70465000 0.70465000 0.70465000 1
As As4 1 0.29535000 0.00000000 0.00000000 1
As As5 1 0.00000000 0.29535000 0.00000000 1
As As6 1 0.00000000 0.00000000 0.29535000 1
O O7 1 0.75809000 0.75809000 0.00000000 1
O O8 1 0.24191000 0.00000000 0.24191000 1
O O9 1 0.00000000 0.24191000 0.24191000 1
O O10 1 0.24191000 0.24191000 0.00000000 1
O O11 1 0.75809000 0.00000000 0.75809000 1
O O12 1 0.00000000 0.75809000 0.75809000 1
F F13 1 0.50000000 0.25000000 0.75000000 1
F F14 1 0.75000000 0.25000000 0.50000000 1
F F15 1 0.75000000 0.50000000 0.25000000 1
F F16 1 0.50000000 0.75000000 0.25000000 1
F F17 1 0.25000000 0.50000000 0.75000000 1
F F18 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Cu3As4(OF)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06360400
_cell_length_b 8.06360400
_cell_length_c 8.06360400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3As4(OF)6
_chemical_formula_sum 'Cu6 As8 O12 F12'
_cell_volume 524.30931663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.35232500 0.35232500 0.35232500 1.0
As As7 1 0.14767500 0.14767500 0.85232500 1.0
As As8 1 0.85232500 0.14767500 0.14767500 1.0
As As9 1 0.14767500 0.85232500 0.14767500 1.0
As As10 1 0.85232500 0.85232500 0.85232500 1.0
As As11 1 0.64767500 0.64767500 0.35232500 1.0
As As12 1 0.35232500 0.64767500 0.64767500 1.0
As As13 1 0.64767500 0.35232500 0.64767500 1.0
O O14 1 0.00000000 0.75809000 0.00000000 1.0
O O15 1 0.24191000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.24191000 1.0
O O17 1 0.00000000 0.24191000 0.00000000 1.0
O O18 1 0.75809000 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.00000000 0.75809000 1.0
O O20 1 0.50000000 0.25809000 0.50000000 1.0
O O21 1 0.74191000 0.50000000 0.50000000 1.0
O O22 1 0.50000000 0.50000000 0.74191000 1.0
O O23 1 0.50000000 0.74191000 0.50000000 1.0
O O24 1 0.25809000 0.50000000 0.50000000 1.0
O O25 1 0.50000000 0.50000000 0.25809000 1.0
F F26 1 0.50000000 0.00000000 0.25000000 1.0
F F27 1 0.50000000 0.25000000 0.00000000 1.0
F F28 1 0.25000000 0.50000000 0.00000000 1.0
F F29 1 0.00000000 0.50000000 0.25000000 1.0
F F30 1 0.25000000 0.00000000 0.50000000 1.0
F F31 1 0.00000000 0.25000000 0.50000000 1.0
F F32 1 0.00000000 0.50000000 0.75000000 1.0
F F33 1 0.00000000 0.75000000 0.50000000 1.0
F F34 1 0.75000000 0.00000000 0.50000000 1.0
F F35 1 0.50000000 0.00000000 0.75000000 1.0
F F36 1 0.75000000 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.75000000 0.00000000 1.0
|
[
[
4.937928822883299,
2.8509145344988815,
-7.740434959657705e-10
],
[
1.6459762742944326,
2.8509145344988815,
-2.3277619702580146
],
[
3.291952548588866,
3.7434779623291476e-16,
2.327761969483971
],
[
1.9445563704514433,
5.99781846538562e-17,
-0.687504498144318
],
[
1.3436208371336732e-17,
2.327219555507842e-17,
2.0625134935185
],
[
-0.9722781852257218,
1.6840352155284894,
-0.687504497687091
],
[
2.319674363363144,
4.017793853469274,
1.64025747179688
],
[
-2.495596307559734,
4.322499598916514,
3.529306144065797
],
[
2.4955963075597327,
4.322499598916514,
-3.5293061440657967
],
[
4.991192615119467,
2.781749665637725e-17,
3.529306142892208
],
[
-0.7963562410291327,
1.3793294700812488,
1.1262177964502327
],
[
0.7963562410291323,
1.3793294700812486,
5.857068113549768
],
[
-1.699240066530602,
5.701829068997763,
-1.2015441734082362
],
[
-4.440892098500626e-16,
2.8509145344988815,
3.4916429549999997
],
[
0.8229881371472159,
4.276371801748322,
-1.1638809851290077
],
[
4.114940685736082,
1.4254572672494408,
1.1638809843549636
],
[
3.2919525485888648,
2.850914534498882,
-1.1638809855160293
],
[
-0.8229881371472172,
4.276371801748322,
1.163880985129007
],
[
2.4689644114416494,
1.425457267249441,
3.4916429546129786
]
] |
[
[
6.583905097177732,
0,
-2.3277619710320576
],
[
-3.291952548588867,
5.701829068997763,
-2.3277619694839715
],
[
0,
0,
6.98328591
]
] |
[
29,
29,
29,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.696355
| 0
| 0.073035
| 217
| 217
|
[
"As",
"Cu",
"F",
"O"
] |
mp-1178515
|
mp-1178515
|
BaYF5
|
# generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91548400
_cell_length_b 3.91601000
_cell_length_c 13.51542100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYF5
_chemical_formula_sum 'Ba2 Y2 F10'
_cell_volume 207.23295708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99349800 0.75000000 1
Ba Ba1 1 0.00000000 0.00650200 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.00000000 1
Y Y3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.00000000 0.49395400 0.90727500 1
F F5 1 0.00000000 0.49395400 0.59272500 1
F F6 1 0.00000000 0.50604600 0.40727500 1
F F7 1 0.00000000 0.50604600 0.09272500 1
F F8 1 0.50000000 0.00368000 0.40732200 1
F F9 1 0.50000000 0.99632000 0.90732200 1
F F10 1 0.50000000 0.99632000 0.59267800 1
F F11 1 0.50000000 0.00368000 0.09267800 1
F F12 1 0.50000000 0.49260200 0.75000000 1
F F13 1 0.50000000 0.50739800 0.25000000 1
|
# generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91548400
_cell_length_b 3.91601000
_cell_length_c 13.51542100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYF5
_chemical_formula_sum 'Ba2 Y2 F10'
_cell_volume 207.23295708
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99349800 0.75000000 1.0
Ba Ba1 1 0.00000000 0.00650200 0.25000000 1.0
Y Y2 1 0.50000000 0.50000000 0.00000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
F F4 1 0.00000000 0.49395400 0.90727500 1.0
F F5 1 0.00000000 0.49395400 0.59272500 1.0
F F6 1 0.00000000 0.50604600 0.40727500 1.0
F F7 1 0.00000000 0.50604600 0.09272500 1.0
F F8 1 0.50000000 0.00368000 0.40732200 1.0
F F9 1 0.50000000 0.99632000 0.90732200 1.0
F F10 1 0.50000000 0.99632000 0.59267800 1.0
F F11 1 0.50000000 0.00368000 0.09267800 1.0
F F12 1 0.50000000 0.49260200 0.75000000 1.0
F F13 1 0.50000000 0.50739800 0.25000000 1.0
|
[
[
-2.3822736406216317e-16,
3.89054810298,
10.13656575
],
[
-1.5590915342881264e-18,
0.02546189702,
3.37885525
],
[
1.9577419999999999,
1.958005,
2.3977035149104255e-16
],
[
1.9577419999999999,
1.958005,
6.7577105
],
[
-1.184434788876895e-16,
1.93432880354,
12.262203587775002
],
[
-1.184434788876895e-16,
1.93432880354,
8.010927912225
],
[
-1.213429767087618e-16,
1.98168119646,
5.504493087775
],
[
-1.213429767087618e-16,
1.98168119646,
1.2532174122250002
],
[
1.957742,
0.0144109168,
5.505128312562
],
[
1.9577419999999999,
3.9015990832,
12.262838812562
],
[
1.9577419999999999,
3.9015990832,
8.010292687438001
],
[
1.957742,
0.0144109168,
1.252582187438
],
[
1.9577419999999999,
1.92903435802,
10.13656575
],
[
1.9577419999999999,
1.98697564198,
3.3788552500000004
]
] |
[
[
3.915484,
0,
2.397542473856338e-16
],
[
-2.397864555964513e-16,
3.91601,
2.397864555964513e-16
],
[
0,
0,
13.515421
]
] |
[
56,
56,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.303526
| 6.45
| 0.039909
| 51
| 51
|
[
"Ba",
"F",
"Y"
] |
mp-5556
|
mp-5556
|
U(SiRh)2
|
# generated using pymatgen
data_U(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80074466
_cell_length_b 5.80074466
_cell_length_c 5.80074466
_cell_angle_alpha 139.44878048
_cell_angle_beta 139.44878048
_cell_angle_gamma 58.69121104
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(SiRh)2
_chemical_formula_sum 'U1 Si2 Rh2'
_cell_volume 81.72702637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.61668200 0.61668200 0.00000000 1
Si Si2 1 0.38331800 0.38331800 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_U(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02033800
_cell_length_b 4.02033800
_cell_length_c 10.11277999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(SiRh)2
_chemical_formula_sum 'U2 Si4 Rh4'
_cell_volume 163.45405250
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.88331800 1.0
Si Si3 1 0.00000000 0.00000000 0.61668200 1.0
Si Si4 1 0.00000000 0.00000000 0.38331800 1.0
Si Si5 1 0.50000000 0.50000000 0.11668200 1.0
Rh Rh6 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh8 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.008249712395725,
2.3038855396043036,
-0.36462952952239475
],
[
1.2482904694090384,
1.4320521715731003,
3.378987516393238
],
[
0.5567931702736557,
2.801953283383053,
1.5071789932723014
],
[
2.6997470115311084,
0.933984427794351,
1.5071789935985422
]
] |
[
[
3.7712239321598346,
0,
-1.3931933362383375
],
[
-0.5146837503550703,
3.735937711177404,
-1.3931933368908191
],
[
0,
0,
5.80074466
]
] |
[
92,
14,
14,
45,
45
] |
[
1,
1,
1
] | -0.808341
| 0
| 0
| 139
| 139
|
[
"U",
"Si",
"Rh"
] |
mp-1227441
|
mp-1227441
|
BiSbPt
|
# generated using pymatgen
data_BiSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70448600
_cell_length_b 6.70448600
_cell_length_c 6.70448600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbPt
_chemical_formula_sum 'Bi4 Sb4 Pt4'
_cell_volume 301.36753421
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.12601300 0.87398700 0.37398700 1
Bi Bi1 1 0.87398700 0.37398700 0.12601300 1
Bi Bi2 1 0.37398700 0.12601300 0.87398700 1
Bi Bi3 1 0.62601300 0.62601300 0.62601300 1
Sb Sb4 1 0.87301000 0.12699000 0.62699000 1
Sb Sb5 1 0.12699000 0.62699000 0.87301000 1
Sb Sb6 1 0.62699000 0.87301000 0.12699000 1
Sb Sb7 1 0.37301000 0.37301000 0.37301000 1
Pt Pt8 1 0.49043500 0.50956500 0.00956500 1
Pt Pt9 1 0.50956500 0.00956500 0.49043500 1
Pt Pt10 1 0.00956500 0.49043500 0.50956500 1
Pt Pt11 1 0.99043500 0.99043500 0.99043500 1
|
# generated using pymatgen
data_BiSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70448600
_cell_length_b 6.70448600
_cell_length_c 6.70448600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbPt
_chemical_formula_sum 'Bi4 Sb4 Pt4'
_cell_volume 301.36753421
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.12601300 0.87398700 0.37398700 1.0
Bi Bi1 1 0.87398700 0.37398700 0.12601300 1.0
Bi Bi2 1 0.37398700 0.12601300 0.87398700 1.0
Bi Bi3 1 0.62601300 0.62601300 0.62601300 1.0
Sb Sb4 1 0.87301000 0.12699000 0.62699000 1.0
Sb Sb5 1 0.12699000 0.62699000 0.87301000 1.0
Sb Sb6 1 0.62699000 0.87301000 0.12699000 1.0
Sb Sb7 1 0.37301000 0.37301000 0.37301000 1.0
Pt Pt8 1 0.49043500 0.50956500 0.00956500 1.0
Pt Pt9 1 0.50956500 0.00956500 0.49043500 1.0
Pt Pt10 1 0.00956500 0.49043500 0.50956500 1.0
Pt Pt11 1 0.99043500 0.99043500 0.99043500 1.0
|
[
[
0.8448523943179996,
5.859633605682,
2.5073906056820006
],
[
5.859633605682,
2.507390605682,
0.8448523943180004
],
[
2.507390605682,
0.844852394318,
5.859633605682
],
[
4.1970953943180005,
4.1970953943180005,
4.1970953943180005
],
[
5.85308332286,
0.85140267714,
4.203645677140001
],
[
0.8514026771399997,
4.203645677140001,
5.85308332286
],
[
4.203645677140001,
5.85308332286,
0.8514026771400006
],
[
2.5008403228600002,
2.5008403228600002,
2.5008403228600002
],
[
3.2881145914100003,
3.4163714085900003,
0.06412840859000042
],
[
3.4163714085900003,
0.06412840859,
3.2881145914100003
],
[
0.0641284085899998,
3.2881145914100003,
3.4163714085900008
],
[
6.64035759141,
6.64035759141,
6.640357591410001
]
] |
[
[
6.704486,
0,
4.1053136599141207e-16
],
[
-4.1053136599141207e-16,
6.704486,
4.1053136599141207e-16
],
[
0,
0,
6.704486
]
] |
[
83,
83,
83,
83,
51,
51,
51,
51,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.415198
| 0
| 0
| 198
| 198
|
[
"Bi",
"Pt",
"Sb"
] |
mp-977356
|
mp-977356
|
ZnGaIr2
|
# generated using pymatgen
data_ZnGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30085113
_cell_length_b 4.30085113
_cell_length_c 4.30085113
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGaIr2
_chemical_formula_sum 'Zn1 Ga1 Ir2'
_cell_volume 56.25332957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ZnGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08232200
_cell_length_b 6.08232200
_cell_length_c 6.08232200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnGaIr2
_chemical_formula_sum 'Zn4 Ga4 Ir8'
_cell_volume 225.01331805
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.483097557650005,
1.755815121362073,
4.300851130000001
],
[
3.724646336475008,
2.6337226820431097,
6.451276695000001
],
[
1.2415487788250028,
0.877907560681036,
2.150425565000001
]
] |
[
[
3.724646336475009,
0,
2.1504255650000004
],
[
1.2415487788250028,
3.511630242724146,
2.150425565
],
[
0,
0,
4.30085113
]
] |
[
30,
31,
77,
77
] |
[
1,
1,
1
] | -0.355093
| 0
| 0
| 225
| 225
|
[
"Zn",
"Ga",
"Ir"
] |
mp-3923
|
mp-3923
|
Th2MnN3
|
# generated using pymatgen
data_Th2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87387067
_cell_length_b 6.87387067
_cell_length_c 6.87387067
_cell_angle_alpha 150.09145506
_cell_angle_beta 147.40699361
_cell_angle_gamma 44.81871402
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2MnN3
_chemical_formula_sum 'Th2 Mn1 N3'
_cell_volume 86.96894724
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64431200 0.64431200 0.00000000 1
Th Th1 1 0.35568800 0.35568800 0.00000000 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.83731600 0.83731600 0.00000000 1
N N4 1 0.16268400 0.16268400 0.00000000 1
N N5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Th2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54757800
_cell_length_b 3.85772800
_cell_length_c 12.70956400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2MnN3
_chemical_formula_sum 'Th4 Mn2 N6'
_cell_volume 173.93789438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35568800 1.0
Th Th1 1 0.50000000 0.50000000 0.14431200 1.0
Th Th2 1 0.50000000 0.50000000 0.85568800 1.0
Th Th3 1 0.00000000 0.00000000 0.64431200 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.00000000 0.00000000 0.16268400 1.0
N N7 1 0.50000000 0.50000000 0.33731600 1.0
N N8 1 0.00000000 0.50000000 0.00000000 1.0
N N9 1 0.50000000 0.50000000 0.66268400 1.0
N N10 1 0.00000000 0.00000000 0.83731600 1.0
N N11 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.1162546023792501,
1.3129966350794133,
4.179257837554825
],
[
2.0220424511599475,
2.378431344159171,
0.6966573653304708
],
[
0,
0,
0
],
[
0.5105507178579721,
0.6005362693744497,
1.9115021649444734
],
[
2.627746335681227,
3.0908917098641346,
2.9644130379408247
],
[
3.2828629844734634,
1.8457139896192924,
5.417170123977472
]
] |
[
[
3.427428915407729,
0,
-0.9154456249303509
],
[
-0.2891318618685314,
3.691427979238585,
-1.0825098421843529
],
[
0,
0,
6.87387067
]
] |
[
90,
90,
25,
7,
7,
7
] |
[
1,
1,
1
] | -1.527826
| 0
| 0
| 71
| 71
|
[
"Th",
"Mn",
"N"
] |
mp-1018672
|
mp-1018672
|
CoAs2
|
# generated using pymatgen
data_CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11832000
_cell_length_b 5.12413000
_cell_length_c 5.90666100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAs2
_chemical_formula_sum 'Co2 As4'
_cell_volume 94.38062863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.50000000 0.68865300 0.13620800 1
As As3 1 0.50000000 0.31134700 0.86379200 1
As As4 1 0.00000000 0.18865300 0.36379200 1
As As5 1 0.00000000 0.81134700 0.63620800 1
|
# generated using pymatgen
data_CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11832000
_cell_length_b 5.12413000
_cell_length_c 5.90666100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAs2
_chemical_formula_sum 'Co2 As4'
_cell_volume 94.38062863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.50000000 0.68865300 0.13620800 1.0
As As3 1 0.50000000 0.31134700 0.86379200 1.0
As As4 1 0.00000000 0.18865300 0.36379200 1.0
As As5 1 0.00000000 0.81134700 0.63620800 1.0
|
[
[
1.5591599999999999,
2.562065,
2.9533305000000003
],
[
0,
0,
0
],
[
1.5591599999999999,
3.52874749689,
0.8045344814880002
],
[
1.55916,
1.59538250311,
5.102126518512
],
[
-5.919223128040548e-17,
0.96668249689,
2.148796018512
],
[
-2.5457023886534085e-16,
4.15744750311,
3.757864981488
]
] |
[
[
3.11832,
0,
1.9094203033585875e-16
],
[
-3.1376247014574634e-16,
5.12413,
3.1376247014574634e-16
],
[
0,
0,
5.906661
]
] |
[
27,
27,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.307104
| 0
| 0.018686
| 58
| 58
|
[
"Co",
"As"
] |
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