material_id stringlengths 5 9 | formula stringlengths 1 14 | nsites int64 2 14 | point_group stringclasses 17
values | space_group int64 1 217 | volume float64 11.9 590 | structure stringlengths 241 794 | cif stringlengths 734 1.31k | meta stringlengths 1.13k 2.12k | poscar stringlengths 164 545 | eij_max float64 0 46.2 | log(eij_max) float64 -5.22 1.66 | v_max stringlengths 15 49 | piezoelectric_tensor stringlengths 135 267 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-546711 | CsClO4 | 6 | -43m | 216 | 133.136311 | Full Formula (Cs1 Cl1 O4)
Reduced Formula: CsClO4
abc : 5.731534 5.731534 5.731534
angles: 59.999885 59.999882 59.999888
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 O 0.104416 0.686752 0.104416
1 O 0.686752 0.104416 0.104416
2 O 0.10441... | #generated using pymatgen
data_CsClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73153429
_cell_length_b 5.73153404
_cell_length_c 5.73153412
_cell_angle_alpha 59.99988299
_cell_angle_beta 59.99988440
_cell_angle_gamma 59.99988610
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | {u'nsites': 6, u'space_group': 216, u'material_id': u'mp-546711', u'point_group': u'-43m', u'volume': 133.13631063659994, u'kpoint_density': 2000, u'formula': u'CsClO4', u'poscar': u'Cs1 Cl1 O4\n1.0\n4.963651 0.000004 2.865772\n1.654554 4.679774 2.865772\n0.000006 0.000004 5.731534\nO Cs O Cl\n3 1 1 1\ndirect\n0.104416... | Cs1 Cl1 O4
1.0
4.963651 0.000004 2.865772
1.654554 4.679774 2.865772
0.000006 0.000004 5.731534
O Cs O Cl
3 1 1 1
direct
0.104416 0.686752 0.104416 O
0.686752 0.104416 0.104416 O
0.104416 0.104416 0.686752 O
0.499999 0.499999 0.499999 Cs
0.104410 0.104410 0.104410 O
0.000008 0.000008 0.000008 Cl
| 0.03022 | -1.519706 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.05234333 0. 0. ]
[ 0. 0. 0. 0. -0.05234333 0. ]
[ 0. 0. 0. 0. 0. -0.05234333]] |
mp-545756 | ZnSO4 | 6 | -43m | 216 | 121.344091 | Full Formula (Zn1 S1 O4)
Reduced Formula: ZnSO4
abc : 5.557054 5.557053 5.557052
angles: 60.000006 60.000009 60.000016
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.75 0.75 0.75
1 O 0.324696 0.891768 0.891768
2 S 0.999999 0 ... | #generated using pymatgen
data_ZnSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55705380
_cell_length_b 5.55705248
_cell_length_c 5.55705168
_cell_angle_alpha 60.00000475
_cell_angle_beta 60.00001260
_cell_angle_gamma 60.00001183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn... | {u'nsites': 6, u'space_group': 216, u'material_id': u'mp-545756', u'point_group': u'-43m', u'volume': 121.34409107483067, u'kpoint_density': 2000, u'formula': u'ZnSO4', u'poscar': u'Zn1 S1 O4\n1.0\n4.812550 -0.000001 2.778526\n1.604183 4.537315 2.778526\n0.000000 0.000000 5.557052\nZn O S O\n1 1 1 3\ndirect\n0.750000 0... | Zn1 S1 O4
1.0
4.812550 -0.000001 2.778526
1.604183 4.537315 2.778526
0.000000 0.000000 5.557052
Zn O S O
1 1 1 3
direct
0.750000 0.750000 0.750000 Zn
0.324696 0.891768 0.891768 O
0.999999 0.000000 0.000000 S
0.891768 0.891768 0.324695 O
0.891768 0.324695 0.891768 O
0.891768 0.891768 0.891768 O
| 0.276324 | -0.558581 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.47860667 0. 0. ]
[ 0. 0. 0. 0. -0.47860667 0. ]
[ 0. 0. 0. 0. 0. -0.47860667]] |
mp-22229 | TbInCu4 | 6 | -43m | 216 | 94.692874 | Full Formula (Tb1 In1 Cu4)
Reduced Formula: TbInCu4
abc : 5.116160 5.116160 5.116160
angles: 59.999999 59.999997 60.000000
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.125814 0.624729 0.624729
1 Cu 0.624729 0.624729 0.624729
2 Cu 0.624... | #generated using pymatgen
data_TbInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11615977
_cell_length_b 5.11615977
_cell_length_c 5.11615977
_cell_angle_alpha 59.99999995
_cell_angle_beta 59.99999995
_cell_angle_gamma 59.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 216, u'material_id': u'mp-22229', u'point_group': u'-43m', u'volume': 94.69287386342198, u'kpoint_density': 2000, u'formula': u'TbInCu4', u'poscar': u'Tb1 In1 Cu4\n1.0\n4.430724 0.000000 2.558080\n1.476908 4.177327 2.558080\n0.000000 0.000000 5.116160\nCu In Tb\n4 1 1\ndirect\n0.125814 0.... | Tb1 In1 Cu4
1.0
4.430724 0.000000 2.558080
1.476908 4.177327 2.558080
0.000000 0.000000 5.116160
Cu In Tb
4 1 1
direct
0.125814 0.624729 0.624729 Cu
0.624729 0.624729 0.624729 Cu
0.624729 0.624729 0.125814 Cu
0.624729 0.125814 0.624729 Cu
0.250000 0.250000 0.250000 In
0.000000 0.000000 0.000000 Tb
| 0.531482 | -0.274511 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.92055333 0. 0. ]
[0. 0. 0. 0. 0.92055333 0. ]
[0. 0. 0. 0. 0. 0.92055333]] |
mp-8703 | Na3SbSe4 | 8 | -43m | 217 | 216.809138 | Full Formula (Na3 Sb1 Se4)
Reduced Formula: Na3SbSe4
abc : 6.554906 6.554907 6.554906
angles: 109.471222 109.471222 109.471214
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Na 0 0.5 0.5
1 Na 0.5 0 0.5
2 Na 0.5 0.5 ... | #generated using pymatgen
data_Na3SbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55490635
_cell_length_b 6.55490634
_cell_length_c 6.55490634
_cell_angle_alpha 109.47122062
_cell_angle_beta 109.47122062
_cell_angle_gamma 109.47122062
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 8, u'space_group': 217, u'material_id': u'mp-8703', u'point_group': u'-43m', u'volume': 216.80913762179725, u'kpoint_density': 2000, u'formula': u'Na3SbSe4', u'poscar': u'Na3 Sb1 Se4\n1.0\n6.180025 0.000000 -2.184969\n-3.090012 5.352059 -2.184969\n0.000000 0.000000 6.554906\nNa Se Sb\n3 4 1\ndirect\n0.00000... | Na3 Sb1 Se4
1.0
6.180025 0.000000 -2.184969
-3.090012 5.352059 -2.184969
0.000000 0.000000 6.554906
Na Se Sb
3 4 1
direct
0.000000 0.500000 0.500000 Na
0.500000 0.000000 0.500000 Na
0.500000 0.500000 0.000000 Na
0.384581 0.384581 0.384581 Se
0.000000 0.615419 0.000000 Se
0.615419 0.000000 0.000000 Se
0.000000 0.000000 ... | 0.459594 | -0.337626 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.79604 0. 0. ]
[ 0. 0. 0. 0. -0.79604 0. ]
[ 0. 0. 0. 0. 0. -0.79604]] |
mp-9295 | TaCu3Te4 | 8 | -43m | 215 | 214.6684 | Full Formula (Ta1 Cu3 Te4)
Reduced Formula: TaCu3Te4
abc : 5.987645 5.987645 5.987645
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0 0.5 0
1 Cu 0.5 0 0
2 Cu 0 0 ... | #generated using pymatgen
data_TaCu3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98764495
_cell_length_b 5.98764495
_cell_length_c 5.98764495
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-9295', u'point_group': u'-43m', u'volume': 214.66840036472448, u'kpoint_density': 2000, u'formula': u'TaCu3Te4', u'poscar': u'Ta1 Cu3 Te4\n1.0\n5.987645 0.000000 0.000000\n0.000000 5.987645 0.000000\n0.000000 0.000000 5.987645\nCu Te Ta\n3 4 1\ndirect\n0.000000 0... | Ta1 Cu3 Te4
1.0
5.987645 0.000000 0.000000
0.000000 5.987645 0.000000
0.000000 0.000000 5.987645
Cu Te Ta
3 4 1
direct
0.000000 0.500000 0.000000 Cu
0.500000 0.000000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.257239 0.742761 0.742761 Te
0.257239 0.257239 0.257239 Te
0.742761 0.257239 0.742761 Te
0.742761 0.742761 0.2... | 0.037389 | -1.427256 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.06476 0. 0. ]
[0. 0. 0. 0. 0.06476 0. ]
[0. 0. 0. 0. 0. 0.06476]] |
mp-9911 | K3SbS4 | 8 | -43m | 217 | 243.811743 | Full Formula (K3 Sb1 S4)
Reduced Formula: K3SbS4
abc : 6.816459 6.816460 6.816459
angles: 109.471219 109.471221 109.471222
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0 0 0.651258
1 S 0 0.651258 0
2 S 0.651258 0 ... | #generated using pymatgen
data_K3SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81645915
_cell_length_b 6.81645915
_cell_length_c 6.81645915
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 217, u'material_id': u'mp-9911', u'point_group': u'-43m', u'volume': 243.81174261564047, u'kpoint_density': 2000, u'formula': u'K3SbS4', u'poscar': u'K3 Sb1 S4\n1.0\n6.426619 0.000000 -2.272153\n-3.213310 5.565616 -2.272153\n0.000000 0.000000 6.816459\nS K Sb\n4 3 1\ndirect\n0.000000 0.00... | K3 Sb1 S4
1.0
6.426619 0.000000 -2.272153
-3.213310 5.565616 -2.272153
0.000000 0.000000 6.816459
S K Sb
4 3 1
direct
0.000000 0.000000 0.651258 S
0.000000 0.651258 0.000000 S
0.651258 0.000000 0.000000 S
0.348742 0.348742 0.348742 S
0.000000 0.500000 0.500000 K
0.500000 0.000000 0.500000 K
0.500000 0.500000 0.000000 K... | 0.392544 | -0.406112 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.67990667 0. 0. ]
[ 0. 0. 0. 0. -0.67990667 0. ]
[ 0. 0. 0. 0. 0. -0.67990667]] |
mp-10644 | TaTl3Se4 | 8 | -43m | 217 | 262.739894 | Full Formula (Ta1 Tl3 Se4)
Reduced Formula: TaTl3Se4
abc : 6.988479 6.988479 6.988479
angles: 109.471222 109.471221 109.471217
Sites (8)
# SP a b c
--- ---- ------- ------- -------
0 Se 0 0 0.65373
1 Se 0 0.65373 0
2 Se 0.65373 0 0
... | #generated using pymatgen
data_TaTl3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98847856
_cell_length_b 6.98847856
_cell_length_c 6.98847856
_cell_angle_alpha 109.47122062
_cell_angle_beta 109.47122062
_cell_angle_gamma 109.47122061
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 8, u'space_group': 217, u'material_id': u'mp-10644', u'point_group': u'-43m', u'volume': 262.73989403182287, u'kpoint_density': 2000, u'formula': u'TaTl3Se4', u'poscar': u'Ta1 Tl3 Se4\n1.0\n6.588801 0.000000 -2.329493\n-3.294400 5.706069 -2.329493\n0.000000 0.000000 6.988479\nSe Ta Tl\n4 1 3\ndirect\n0.0000... | Ta1 Tl3 Se4
1.0
6.588801 0.000000 -2.329493
-3.294400 5.706069 -2.329493
0.000000 0.000000 6.988479
Se Ta Tl
4 1 3
direct
0.000000 0.000000 0.653730 Se
0.000000 0.653730 0.000000 Se
0.653730 0.000000 0.000000 Se
0.346270 0.346270 0.346270 Se
0.000000 0.000000 0.000000 Ta
0.000000 0.500000 0.500000 Tl
0.500000 0.000000 ... | 0.217369 | -0.662802 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.37649333 0. 0. ]
[ 0. 0. 0. 0. -0.37649333 0. ]
[ 0. 0. 0. 0. 0. -0.37649333]] |
mp-5513 | Tl3VS4 | 8 | -43m | 217 | 226.021897 | Full Formula (Tl3 V1 S4)
Reduced Formula: Tl3VS4
abc : 6.646466 6.646466 6.646466
angles: 109.471223 109.471224 109.471216
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0.326153 0.326153 0.326153
1 S 0.673847 0 0
2 S 0 0.673... | #generated using pymatgen
data_Tl3VS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64646622
_cell_length_b 6.64646622
_cell_length_c 6.64646622
_cell_angle_alpha 109.47122065
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122062
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 217, u'material_id': u'mp-5513', u'point_group': u'-43m', u'volume': 226.02189649626723, u'kpoint_density': 2000, u'formula': u'Tl3VS4', u'poscar': u'Tl3 V1 S4\n1.0\n6.266348 0.000000 -2.215489\n-3.133174 5.426817 -2.215489\n0.000000 0.000000 6.646466\nS V Tl\n4 1 3\ndirect\n0.326153 0.32... | Tl3 V1 S4
1.0
6.266348 0.000000 -2.215489
-3.133174 5.426817 -2.215489
0.000000 0.000000 6.646466
S V Tl
4 1 3
direct
0.326153 0.326153 0.326153 S
0.673847 0.000000 0.000000 S
0.000000 0.673847 0.000000 S
0.000000 0.000000 0.673847 S
0.000000 0.000000 0.000000 V
0.500000 0.000000 0.500000 Tl
0.500000 0.500000 0.000000 ... | 0.238834 | -0.621904 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.41367333 0. 0. ]
[ 0. 0. 0. 0. -0.41367333 0. ]
[ 0. 0. 0. 0. 0. -0.41367333]] |
mp-7562 | TaTl3S4 | 8 | -43m | 217 | 241.05414 | Full Formula (Ta1 Tl3 S4)
Reduced Formula: TaTl3S4
abc : 6.790662 6.790663 6.790663
angles: 109.471219 109.471219 109.471221
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0 0 0.662628
1 S 0 0.662628 0
2 S 0.662628 0 ... | #generated using pymatgen
data_TaTl3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79066274
_cell_length_b 6.79066274
_cell_length_c 6.79066274
_cell_angle_alpha 109.47122065
_cell_angle_beta 109.47122066
_cell_angle_gamma 109.47122064
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 8, u'space_group': 217, u'material_id': u'mp-7562', u'point_group': u'-43m', u'volume': 241.05413976949598, u'kpoint_density': 2000, u'formula': u'TaTl3S4', u'poscar': u'Ta1 Tl3 S4\n1.0\n6.402298 0.000000 -2.263554\n-3.201149 5.544553 -2.263554\n0.000000 0.000000 6.790663\nS Ta Tl\n4 1 3\ndirect\n0.000000 0... | Ta1 Tl3 S4
1.0
6.402298 0.000000 -2.263554
-3.201149 5.544553 -2.263554
0.000000 0.000000 6.790663
S Ta Tl
4 1 3
direct
0.000000 0.000000 0.662628 S
0.000000 0.662628 0.000000 S
0.662628 0.000000 0.000000 S
0.337372 0.337372 0.337372 S
0.000000 0.000000 0.000000 Ta
0.500000 0.000000 0.500000 Tl
0.500000 0.500000 0.0000... | 0.229499 | -0.639219 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.39750333 0. 0. ]
[ 0. 0. 0. 0. -0.39750333 0. ]
[ 0. 0. 0. 0. 0. -0.39750333]] |
mp-2534 | GaAs | 2 | -43m | 216 | 47.531873 | Full Formula (Ga1 As1)
Reduced Formula: GaAs
abc : 4.065993 4.065993 4.065993
angles: 59.999991 59.999992 59.999994
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Ga 0 0 0
1 As 0.25 0.25 0.25 | #generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06599314
_cell_length_b 4.06599314
_cell_length_c 4.06599313
_cell_angle_alpha 59.99999996
_cell_angle_beta 59.99999999
_cell_angle_gamma 59.99999992
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaA... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2534', u'point_group': u'-43m', u'volume': 47.53187264507629, u'kpoint_density': 2000, u'formula': u'GaAs', u'poscar': u'Ga1 As1\n1.0\n3.521253 0.000000 2.032997\n1.173751 3.319869 2.032997\n0.000000 0.000000 4.065993\nGa As\n1 1\ndirect\n0.000000 0.000000 0.0000... | Ga1 As1
1.0
3.521253 0.000000 2.032997
1.173751 3.319869 2.032997
0.000000 0.000000 4.065993
Ga As
1 1
direct
0.000000 0.000000 0.000000 Ga
0.250000 0.250000 0.250000 As
| 0.171565 | -0.765571 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.29716 0. 0. ]
[0. 0. 0. 0. 0.29716 0. ]
[0. 0. 0. 0. 0. 0.29716]] |
mp-21272 | ErNiSb | 3 | -43m | 216 | 62.815817 | Full Formula (Er1 Ni1 Sb1)
Reduced Formula: ErNiSb
abc : 4.461984 4.461984 4.461984
angles: 60.000002 59.999997 59.999999
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ni 0.25 0.25 0.25
1 Sb 0 0 0
2 Er 0.5 0.5 0.5 | #generated using pymatgen
data_ErNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46198395
_cell_length_b 4.46198395
_cell_length_c 4.46198395
_cell_angle_alpha 59.99999995
_cell_angle_beta 59.99999993
_cell_angle_gamma 59.99999993
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-21272', u'point_group': u'-43m', u'volume': 62.81581709167108, u'kpoint_density': 2000, u'formula': u'ErNiSb', u'poscar': u'Er1 Ni1 Sb1\n1.0\n3.864191 0.000000 2.230992\n1.288064 3.643195 2.230992\n0.000000 0.000000 4.461984\nNi Sb Er\n1 1 1\ndirect\n0.250000 0.2... | Er1 Ni1 Sb1
1.0
3.864191 0.000000 2.230992
1.288064 3.643195 2.230992
0.000000 0.000000 4.461984
Ni Sb Er
1 1 1
direct
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Er
| 0.113105 | -0.946518 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.19590333 0. 0. ]
[0. 0. 0. 0. 0.19590333 0. ]
[0. 0. 0. 0. 0. 0.19590333]] |
mp-924129 | ZrNiSn | 3 | -43m | 216 | 58.511375 | Full Formula (Zr1 Ni1 Sn1)
Reduced Formula: ZrNiSn
abc : 4.357644 4.357644 4.357644
angles: 60.000003 59.999997 60.000008
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Zr 0 0 0
1 Ni 0.25 0.25 0.25
2 Sn 0.5 0.5 0.5 | #generated using pymatgen
data_ZrNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35764413
_cell_length_b 4.35764413
_cell_length_c 4.35764438
_cell_angle_alpha 59.99999813
_cell_angle_beta 59.99999807
_cell_angle_gamma 60.00000273
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-924129', u'point_group': u'-43m', u'volume': 58.51137509454741, u'kpoint_density': 2000, u'formula': u'ZrNiSn', u'poscar': u'Zr1 Ni1 Sn1\n1.0\n3.773830 0.000000 2.178822\n1.257943 3.558002 2.178822\n0.000000 0.000000 4.357644\nZr Ni Sn\n1 1 1\ndirect\n0.000000 0.... | Zr1 Ni1 Sn1
1.0
3.773830 0.000000 2.178822
1.257943 3.558002 2.178822
0.000000 0.000000 4.357644
Zr Ni Sn
1 1 1
direct
0.000000 0.000000 0.000000 Zr
0.250000 0.250000 0.250000 Ni
0.500000 0.500000 0.500000 Sn
| 0.004311 | -2.365422 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.00746667 0. 0. ]
[ 0. 0. 0. 0. -0.00746667 0. ]
[ 0. 0. 0. 0. 0. -0.00746667]] |
mp-4964 | YSbPt | 3 | -43m | 216 | 72.722816 | Full Formula (Y1 Sb1 Pt1)
Reduced Formula: YSbPt
abc : 4.685204 4.685205 4.685205
angles: 60.000006 60.000002 60.000005
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Y 0.5 0.5 0.5
1 Sb 0 0 0
2 Pt 0.25 0.25 0.25 | #generated using pymatgen
data_YSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68520462
_cell_length_b 4.68520462
_cell_length_c 4.68520462
_cell_angle_alpha 59.99999997
_cell_angle_beta 59.99999998
_cell_angle_gamma 60.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural YS... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4964', u'point_group': u'-43m', u'volume': 72.72281644263285, u'kpoint_density': 2000, u'formula': u'YSbPt', u'poscar': u'Y1 Sb1 Pt1\n1.0\n4.057506 0.000000 2.342602\n1.352502 3.825454 2.342602\n0.000000 0.000000 4.685205\nY Sb Pt\n1 1 1\ndirect\n0.500000 0.50000... | Y1 Sb1 Pt1
1.0
4.057506 0.000000 2.342602
1.352502 3.825454 2.342602
0.000000 0.000000 4.685205
Y Sb Pt
1 1 1
direct
0.500000 0.500000 0.500000 Y
0.000000 0.000000 0.000000 Sb
0.250000 0.250000 0.250000 Pt
| 0.266463 | -0.574363 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.46152667 0. 0. ]
[ 0. 0. 0. 0. -0.46152667 0. ]
[ 0. 0. 0. 0. 0. -0.46152667]] |
mp-2894 | ScSnAu | 3 | -43m | 216 | 69.34929 | Full Formula (Sc1 Sn1 Au1)
Reduced Formula: ScSnAu
abc : 4.611607 4.611608 4.611608
angles: 59.999998 59.999996 60.000003
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sc 0.5 0.5 0.5
1 Sn 0 0 0
2 Au 0.25 0.25 0.25 | #generated using pymatgen
data_ScSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61160752
_cell_length_b 4.61160752
_cell_length_c 4.61160752
_cell_angle_alpha 59.99999998
_cell_angle_beta 59.99999997
_cell_angle_gamma 59.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-2894', u'point_group': u'-43m', u'volume': 69.34928973740101, u'kpoint_density': 2000, u'formula': u'ScSnAu', u'poscar': u'Sc1 Sn1 Au1\n1.0\n3.993769 0.000000 2.305804\n1.331256 3.765362 2.305804\n0.000000 0.000000 4.611608\nSc Sn Au\n1 1 1\ndirect\n0.500000 0.50... | Sc1 Sn1 Au1
1.0
3.993769 0.000000 2.305804
1.331256 3.765362 2.305804
0.000000 0.000000 4.611608
Sc Sn Au
1 1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Sn
0.250000 0.250000 0.250000 Au
| 0.199157 | -0.700804 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.34495 0. 0. ]
[ 0. 0. 0. 0. -0.34495 0. ]
[ 0. 0. 0. 0. 0. -0.34495]] |
mp-924128 | HfNiSn | 3 | -43m | 216 | 57.151729 | Full Formula (Hf1 Ni1 Sn1)
Reduced Formula: HfNiSn
abc : 4.323626 4.323626 4.323626
angles: 60.000000 60.000000 60.000005
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Hf 0 0 0
1 Ni 0.25 0.25 0.25
2 Sn 0.5 0.5 0.5 | #generated using pymatgen
data_HfNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32362633
_cell_length_b 4.32362620
_cell_length_c 4.32362585
_cell_angle_alpha 59.99999562
_cell_angle_beta 59.99999665
_cell_angle_gamma 60.00000081
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-924128', u'point_group': u'-43m', u'volume': 57.15172941478781, u'kpoint_density': 2000, u'formula': u'HfNiSn', u'poscar': u'Hf1 Ni1 Sn1\n1.0\n3.744370 0.000000 2.161813\n1.248123 3.530226 2.161813\n-0.000000 -0.000000 4.323626\nHf Ni Sn\n1 1 1\ndirect\n0.000000 ... | Hf1 Ni1 Sn1
1.0
3.744370 0.000000 2.161813
1.248123 3.530226 2.161813
-0.000000 -0.000000 4.323626
Hf Ni Sn
1 1 1
direct
0.000000 0.000000 0.000000 Hf
0.250000 0.250000 0.250000 Ni
0.500000 0.500000 0.500000 Sn
| 0.085779 | -1.066619 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.14857333 0. 0. ]
[ 0. 0. 0. 0. -0.14857333 0. ]
[ 0. 0. 0. 0. 0. -0.14857333]] |
mp-30452 | DyNiBi | 3 | -43m | 216 | 68.073739 | Full Formula (Dy1 Ni1 Bi1)
Reduced Formula: DyNiBi
abc : 4.583159 4.583158 4.583158
angles: 60.000001 60.000005 60.000000
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ni 0.25 0.25 0.25
1 Dy 0.5 0.5 0.5
2 Bi 0 0 0 | #generated using pymatgen
data_DyNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58315841
_cell_length_b 4.58315841
_cell_length_c 4.58315841
_cell_angle_alpha 59.99999993
_cell_angle_beta 59.99999993
_cell_angle_gamma 59.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-30452', u'point_group': u'-43m', u'volume': 68.07373919066434, u'kpoint_density': 2000, u'formula': u'DyNiBi', u'poscar': u'Dy1 Ni1 Bi1\n1.0\n3.969132 0.000000 2.291579\n1.323044 3.742133 2.291579\n0.000000 0.000000 4.583158\nNi Dy Bi\n1 1 1\ndirect\n0.250000 0.2... | Dy1 Ni1 Bi1
1.0
3.969132 0.000000 2.291579
1.323044 3.742133 2.291579
0.000000 0.000000 4.583158
Ni Dy Bi
1 1 1
direct
0.250000 0.250000 0.250000 Ni
0.500000 0.500000 0.500000 Dy
0.000000 0.000000 0.000000 Bi
| 0.114664 | -0.940573 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.19860333 0. 0. ]
[ 0. 0. 0. 0. -0.19860333 0. ]
[ 0. 0. 0. 0. 0. -0.19860333]] |
mp-30460 | YNiBi | 3 | -43m | 216 | 68.5782 | Full Formula (Y1 Ni1 Bi1)
Reduced Formula: YNiBi
abc : 4.594452 4.594452 4.594452
angles: 59.999998 59.999999 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ni 0.25 0.25 0.25
1 Y 0.5 0.5 0.5
2 Bi 0 0 0 | #generated using pymatgen
data_YNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59445172
_cell_length_b 4.59445173
_cell_length_c 4.59445173
_cell_angle_alpha 60.00000006
_cell_angle_beta 60.00000003
_cell_angle_gamma 60.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural YN... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-30460', u'point_group': u'-43m', u'volume': 68.57819989701478, u'kpoint_density': 2000, u'formula': u'YNiBi', u'poscar': u'Y1 Ni1 Bi1\n1.0\n3.978912 0.000000 2.297226\n1.326304 3.751354 2.297226\n0.000000 0.000000 4.594452\nNi Y Bi\n1 1 1\ndirect\n0.250000 0.2500... | Y1 Ni1 Bi1
1.0
3.978912 0.000000 2.297226
1.326304 3.751354 2.297226
0.000000 0.000000 4.594452
Ni Y Bi
1 1 1
direct
0.250000 0.250000 0.250000 Ni
0.500000 0.500000 0.500000 Y
0.000000 0.000000 0.000000 Bi
| 0.177716 | -0.750273 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.30781333 0. 0. ]
[ 0. 0. 0. 0. -0.30781333 0. ]
[ 0. 0. 0. 0. 0. -0.30781333]] |
mp-569197 | GdNiSb | 3 | -43m | 216 | 65.449815 | Full Formula (Gd1 Ni1 Sb1)
Reduced Formula: GdNiSb
abc : 4.523499 4.523499 4.523499
angles: 60.000009 60.000005 60.000003
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Gd 0.5 0.5 0.5
1 Ni 0.25 0.25 0.25
2 Sb 0 0 0 | #generated using pymatgen
data_GdNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52349824
_cell_length_b 4.52349868
_cell_length_c 4.52349872
_cell_angle_alpha 60.00000718
_cell_angle_beta 60.00000410
_cell_angle_gamma 60.00000590
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-569197', u'point_group': u'-43m', u'volume': 65.4498150932601, u'kpoint_density': 2000, u'formula': u'GdNiSb', u'poscar': u'Gd1 Ni1 Sb1\n1.0\n3.917465 0.000000 2.261749\n1.305822 3.693422 2.261749\n-0.000000 0.000000 4.523499\nGd Ni Sb\n1 1 1\ndirect\n0.500000 0.... | Gd1 Ni1 Sb1
1.0
3.917465 0.000000 2.261749
1.305822 3.693422 2.261749
-0.000000 0.000000 4.523499
Gd Ni Sb
1 1 1
direct
0.500000 0.500000 0.500000 Gd
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Sb
| 0.066109 | -1.179739 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.11450333 0. 0. ]
[0. 0. 0. 0. 0.11450333 0. ]
[0. 0. 0. 0. 0. 0.11450333]] |
mp-30459 | ScNiBi | 3 | -43m | 216 | 61.207805 | Full Formula (Sc1 Ni1 Bi1)
Reduced Formula: ScNiBi
abc : 4.423580 4.423580 4.423580
angles: 60.000001 60.000002 59.999996
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sc 0.5 0.5 0.5
1 Ni 0.25 0.25 0.25
2 Bi 0 0 0 | #generated using pymatgen
data_ScNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42358050
_cell_length_b 4.42358050
_cell_length_c 4.42358050
_cell_angle_alpha 59.99999999
_cell_angle_beta 60.00000001
_cell_angle_gamma 59.99999994
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-30459', u'point_group': u'-43m', u'volume': 61.20780518821452, u'kpoint_density': 2000, u'formula': u'ScNiBi', u'poscar': u'Sc1 Ni1 Bi1\n1.0\n3.830933 0.000000 2.211790\n1.276978 3.611838 2.211790\n0.000000 0.000000 4.423580\nSc Ni Bi\n1 1 1\ndirect\n0.500000 0.5... | Sc1 Ni1 Bi1
1.0
3.830933 0.000000 2.211790
1.276978 3.611838 2.211790
0.000000 0.000000 4.423580
Sc Ni Bi
1 1 1
direct
0.500000 0.500000 0.500000 Sc
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Bi
| 0.009161 | -2.038057 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.01586667 0. 0. ]
[ 0. 0. 0. 0. -0.01586667 0. ]
[ 0. 0. 0. 0. 0. -0.01586667]] |
mp-16238 | Li2AgSb | 4 | -43m | 216 | 73.882309 | Full Formula (Li2 Ag1 Sb1)
Reduced Formula: Li2AgSb
abc : 4.709974 4.709973 4.709974
angles: 59.999995 59.999999 60.000000
Sites (4)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 Li 0.5 0.5 0.5
2 Ag 0.75 0.75 0.75
3 Sb 0 0 0 | #generated using pymatgen
data_Li2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70997374
_cell_length_b 4.70997374
_cell_length_c 4.70997375
_cell_angle_alpha 60.00000002
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000006
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 4, u'space_group': 216, u'material_id': u'mp-16238', u'point_group': u'-43m', u'volume': 73.8823092104957, u'kpoint_density': 2000, u'formula': u'Li2AgSb', u'poscar': u'Li2 Ag1 Sb1\n1.0\n4.078957 0.000000 2.354987\n1.359652 3.845677 2.354987\n0.000000 0.000000 4.709974\nLi Ag Sb\n2 1 1\ndirect\n0.250000 0.2... | Li2 Ag1 Sb1
1.0
4.078957 0.000000 2.354987
1.359652 3.845677 2.354987
0.000000 0.000000 4.709974
Li Ag Sb
2 1 1
direct
0.250000 0.250000 0.250000 Li
0.500000 0.500000 0.500000 Li
0.750000 0.750000 0.750000 Ag
0.000000 0.000000 0.000000 Sb
| 0.021195 | -1.673767 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.03671 0. 0. ]
[0. 0. 0. 0. 0.03671 0. ]
[0. 0. 0. 0. 0. 0.03671]] |
mp-12411 | Li2ZnGe | 4 | -43m | 216 | 58.832522 | Full Formula (Li2 Zn1 Ge1)
Reduced Formula: Li2ZnGe
abc : 4.365602 4.365602 4.365602
angles: 60.000000 59.999998 59.999996
Sites (4)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 Li 0 0 0
2 Zn 0.75 0.75 0.75
3 Ge 0.5 0.5 0.5 | #generated using pymatgen
data_Li2ZnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36560214
_cell_length_b 4.36560214
_cell_length_c 4.36560214
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000003
_cell_angle_gamma 59.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 4, u'space_group': 216, u'material_id': u'mp-12411', u'point_group': u'-43m', u'volume': 58.83252167631411, u'kpoint_density': 2000, u'formula': u'Li2ZnGe', u'poscar': u'Li2 Zn1 Ge1\n1.0\n3.780722 0.000000 2.182801\n1.260241 3.564499 2.182801\n0.000000 0.000000 4.365602\nLi Zn Ge\n2 1 1\ndirect\n0.250000 0.... | Li2 Zn1 Ge1
1.0
3.780722 0.000000 2.182801
1.260241 3.564499 2.182801
0.000000 0.000000 4.365602
Li Zn Ge
2 1 1
direct
0.250000 0.250000 0.250000 Li
0.000000 0.000000 0.000000 Li
0.750000 0.750000 0.750000 Zn
0.500000 0.500000 0.500000 Ge
| 0.720943 | -0.142099 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -1.24871 0. 0. ]
[ 0. 0. 0. 0. -1.24871 0. ]
[ 0. 0. 0. 0. 0. -1.24871]] |
mp-35841 | Li2CuGe | 4 | -43m | 216 | 52.862702 | Full Formula (Li2 Cu1 Ge1)
Reduced Formula: Li2CuGe
abc : 4.212644 4.212645 4.212644
angles: 59.999985 59.999986 59.999990
Sites (4)
# SP a b c
--- ---- ---- ---- ----
0 Cu 0.75 0.75 0.75
1 Ge 0 0 0
2 Li 0.25 0.25 0.25
3 Li 0.5 0.5 0.5 | #generated using pymatgen
data_Li2CuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21264412
_cell_length_b 4.21264483
_cell_length_c 4.21264427
_cell_angle_alpha 59.99999407
_cell_angle_beta 59.99999336
_cell_angle_gamma 59.99999775
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 4, u'space_group': 216, u'material_id': u'mp-35841', u'point_group': u'-43m', u'volume': 52.86270213124477, u'kpoint_density': 2000, u'formula': u'Li2CuGe', u'poscar': u'Li2 Cu1 Ge1\n1.0\n4.212644 0.000000 0.000000\n2.106323 3.648257 0.000000\n2.106323 1.216086 3.439609\nCu Ge Li\n1 1 2\ndirect\n0.750000 0.... | Li2 Cu1 Ge1
1.0
4.212644 0.000000 0.000000
2.106323 3.648257 0.000000
2.106323 1.216086 3.439609
Cu Ge Li
1 1 2
direct
0.750000 0.750000 0.750000 Cu
0.000000 0.000000 0.000000 Ge
0.250000 0.250000 0.250000 Li
0.500000 0.500000 0.500000 Li
| 0.094114 | -1.026346 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.16301 0. 0. ]
[ 0. 0. 0. 0. -0.16301 0. ]
[ 0. 0. 0. 0. 0. -0.16301]] |
mp-30578 | DyCu5 | 6 | -43m | 216 | 86.492583 | Full Formula (Dy1 Cu5)
Reduced Formula: DyCu5
abc : 4.963994 4.963994 4.963994
angles: 60.000000 60.000001 59.999996
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.25 0.25 0.25
1 Cu 0.623793 0.623793 0.623793
2 Cu 0.623793 0.623... | #generated using pymatgen
data_DyCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96399445
_cell_length_b 4.96399445
_cell_length_c 4.96399445
_cell_angle_alpha 60.00000008
_cell_angle_beta 60.00000006
_cell_angle_gamma 60.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | {u'nsites': 6, u'space_group': 216, u'material_id': u'mp-30578', u'point_group': u'-43m', u'volume': 86.49258251752872, u'kpoint_density': 2000, u'formula': u'DyCu5', u'poscar': u'Dy1 Cu5\n1.0\n4.298945 0.000000 2.481997\n1.432982 4.053084 2.481997\n0.000000 0.000000 4.963994\nCu Dy\n5 1\ndirect\n0.250000 0.250000 0.25... | Dy1 Cu5
1.0
4.298945 0.000000 2.481997
1.432982 4.053084 2.481997
0.000000 0.000000 4.963994
Cu Dy
5 1
direct
0.250000 0.250000 0.250000 Cu
0.623793 0.623793 0.623793 Cu
0.623793 0.623793 0.128622 Cu
0.128622 0.623793 0.623793 Cu
0.623793 0.128622 0.623793 Cu
0.000000 0.000000 0.000000 Dy
| 0.583697 | -0.233813 | [1.0, 1.0, 1.0] | [[0. 0. 0. 1.01099333 0. 0. ]
[0. 0. 0. 0. 1.01099333 0. ]
[0. 0. 0. 0. 0. 1.01099333]] |
mp-569600 | Ge3As4 | 7 | -43m | 215 | 167.581811 | Full Formula (Ge3 As4)
Reduced Formula: Ge3As4
abc : 5.511600 5.511600 5.516600
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- ----- ----- -----
0 Ge 0 0 0
1 Ge 0.5 0 0.5
2 Ge 0 0.5 0.5
3 As 0.718 0.718 0.218
4... | #generated using pymatgen
data_Ge3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51160000
_cell_length_b 5.51160000
_cell_length_c 5.51660000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | {u'nsites': 7, u'space_group': 215, u'material_id': u'mp-569600', u'point_group': u'-43m', u'volume': 167.58181047369598, u'kpoint_density': 2000, u'formula': u'Ge3As4', u'poscar': u'Ge3 As4\n1.0\n5.511600 0.000000 0.000000\n0.000000 5.511600 0.000000\n0.000000 0.000000 5.516600\nGe As\n3 4\ndirect\n0.000000 0.000000 0... | Ge3 As4
1.0
5.511600 0.000000 0.000000
0.000000 5.511600 0.000000
0.000000 0.000000 5.516600
Ge As
3 4
direct
0.000000 0.000000 0.000000 Ge
0.500000 0.000000 0.500000 Ge
0.000000 0.500000 0.500000 Ge
0.718000 0.718000 0.218000 As
0.282000 0.282000 0.218000 As
0.282000 0.718000 0.782000 As
0.718000 0.282000 0.782000 As
| 0.275469 | -0.559927 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.47712667 0. 0. ]
[0. 0. 0. 0. 0.47712667 0. ]
[0. 0. 0. 0. 0. 0.47712667]] |
mp-561689 | CsLiMoO4 | 7 | -43m | 216 | 157.843298 | Full Formula (Cs1 Li1 Mo1 O4)
Reduced Formula: CsLiMoO4
abc : 6.066190 6.066151 6.066191
angles: 59.999504 59.999737 59.999502
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cs 1 0 1
1 Li 0.25 0.25 0.25
2 Mo 0.5 0.... | #generated using pymatgen
data_CsLiMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06619086
_cell_length_b 6.06615026
_cell_length_c 6.06619059
_cell_angle_alpha 59.99949896
_cell_angle_beta 59.99973843
_cell_angle_gamma 59.99950102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 216, u'material_id': u'mp-561689', u'point_group': u'-43m', u'volume': 157.84329788108806, u'kpoint_density': 2000, u'formula': u'CsLiMoO4', u'poscar': u'Cs1 Li1 Mo1 O4\n1.0\n5.253460 -0.000002 3.033121\n1.751164 4.952956 3.033123\n-0.000002 -0.000002 6.066191\nCs Li Mo O\n1 1 1 4\ndirect... | Cs1 Li1 Mo1 O4
1.0
5.253460 -0.000002 3.033121
1.751164 4.952956 3.033123
-0.000002 -0.000002 6.066191
Cs Li Mo O
1 1 1 4
direct
1.000000 0.000000 1.000000 Cs
0.250000 0.250000 0.250000 Li
0.500000 0.499999 0.500000 Mo
0.862183 0.379271 0.379273 O
0.379273 0.379271 0.862183 O
0.379274 0.379272 0.379274 O
0.379272 0.862... | 0.16211 | -0.79019 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.28078333 0. 0. ]
[0. 0. 0. 0. 0.28078333 0. ]
[0. 0. 0. 0. 0. 0.28078333]] |
mp-871 | FeSi | 8 | 23 | 198 | 88.133369 | Full Formula (Fe4 Si4)
Reduced Formula: FeSi
abc : 4.450206 4.450206 4.450206
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.159199 0.340801 0.659199
1 Si 0.340801 0.659199 0.159199
2 Si 0.659199 0.... | #generated using pymatgen
data_FeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45020610
_cell_length_b 4.45020610
_cell_length_c 4.45020610
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeS... | {u'nsites': 8, u'space_group': 198, u'material_id': u'mp-871', u'point_group': u'23', u'volume': 88.13336945282951, u'kpoint_density': 2000, u'formula': u'FeSi', u'poscar': u'Fe4 Si4\n1.0\n4.450206 0.000000 0.000000\n0.000000 4.450206 0.000000\n0.000000 0.000000 4.450206\nSi Fe\n4 4\ndirect\n0.159199 0.340801 0.659199 ... | Fe4 Si4
1.0
4.450206 0.000000 0.000000
0.000000 4.450206 0.000000
0.000000 0.000000 4.450206
Si Fe
4 4
direct
0.159199 0.340801 0.659199 Si
0.340801 0.659199 0.159199 Si
0.659199 0.159199 0.340801 Si
0.840801 0.840801 0.840801 Si
0.863695 0.636305 0.363695 Fe
0.636305 0.363695 0.863695 Fe
0.363695 0.863695 0.636305 Fe
... | 0.65927 | -0.180937 | [1.0, 1.0, 1.0] | [[0. 0. 0. 1.14189 0. 0. ]
[0. 0. 0. 0. 1.14189 0. ]
[0. 0. 0. 0. 0. 1.14189]] |
mp-20866 | GeRh | 8 | 23 | 198 | 119.521991 | Full Formula (Ge4 Rh4)
Reduced Formula: GeRh
abc : 4.925866 4.925866 4.925866
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0.162984 0.337016 0.662984
1 Ge 0.337016 0.662984 0.162984
2 Ge 0.662984 0.... | #generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92586614
_cell_length_b 4.92586614
_cell_length_c 4.92586614
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeR... | {u'nsites': 8, u'space_group': 198, u'material_id': u'mp-20866', u'point_group': u'23', u'volume': 119.52199051094512, u'kpoint_density': 2000, u'formula': u'GeRh', u'poscar': u'Ge4 Rh4\n1.0\n4.925866 0.000000 0.000000\n0.000000 4.925866 0.000000\n0.000000 0.000000 4.925866\nGe Rh\n4 4\ndirect\n0.162984 0.337016 0.6629... | Ge4 Rh4
1.0
4.925866 0.000000 0.000000
0.000000 4.925866 0.000000
0.000000 0.000000 4.925866
Ge Rh
4 4
direct
0.162984 0.337016 0.662984 Ge
0.337016 0.662984 0.162984 Ge
0.662984 0.162984 0.337016 Ge
0.837016 0.837016 0.837016 Ge
0.873408 0.626592 0.373408 Rh
0.626592 0.373408 0.873408 Rh
0.373408 0.873408 0.626592 Rh
... | 0.614064 | -0.211786 | [1.0, 1.0, 1.0] | [[0. 0. 0. 1.06359 0. 0. ]
[0. 0. 0. 0. 1.06359 0. ]
[0. 0. 0. 0. 0. 1.06359]] |
mp-39288 | BaLaMgNbO6 | 10 | -43m | 216 | 134.783892 | Full Formula (Ba1 La1 Mg1 Nb1 O6)
Reduced Formula: BaLaMgNbO6
abc : 5.754907 5.754907 5.754907
angles: 90.010039 119.994208 119.994195
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.5 0.25 0.75
1 La 0.5 0.75 0.25
2 Mg 0 ... | #generated using pymatgen
data_BaLaMgNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75490718
_cell_length_b 5.75490690
_cell_length_c 5.75490691
_cell_angle_alpha 90.01003930
_cell_angle_beta 119.99420223
_cell_angle_gamma 119.99420221
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 10, u'space_group': 216, u'material_id': u'mp-39288', u'point_group': u'-43m', u'volume': 134.7838918076072, u'kpoint_density': 2000, u'formula': u'BaLaMgNbO6', u'poscar': u'Ba1 La1 Mg1 Nb1 O6\n1.0\n5.754897 -0.006261 -0.008877\n-2.871514 4.987312 0.008874\n-2.871511 -1.662842 4.701950\nBa La Mg Nb O\n1 1 1... | Ba1 La1 Mg1 Nb1 O6
1.0
5.754897 -0.006261 -0.008877
-2.871514 4.987312 0.008874
-2.871511 -1.662842 4.701950
Ba La Mg Nb O
1 1 1 1 6
direct
0.500000 0.250000 0.750000 Ba
0.500000 0.750000 0.250000 La
0.000000 0.000000 0.000000 Mg
0.000000 0.500000 0.500000 Nb
0.000000 0.746602 0.746602 O
0.003126 0.748155 0.255027 O
0.... | 0.168811 | -0.772599 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.29239 0. 0. ]
[ 0. 0. 0. 0. -0.29239 0. ]
[ 0. 0. 0. 0. 0. -0.29239]] |
mp-40189 | BaLiLaTeO6 | 10 | -43m | 216 | 132.553279 | Full Formula (Ba1 Li1 La1 Te1 O6)
Reduced Formula: BaLiLaTeO6
abc : 5.723150 5.723151 5.723151
angles: 59.999996 60.000004 60.000004
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.75 0.75 0.75
1 La 0.25 0.25 0.25
2 Li 0 ... | #generated using pymatgen
data_BaLiLaTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72315017
_cell_length_b 5.72315033
_cell_length_c 5.72315055
_cell_angle_alpha 59.99999851
_cell_angle_beta 60.00000225
_cell_angle_gamma 60.00000101
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 10, u'space_group': 216, u'material_id': u'mp-40189', u'point_group': u'-43m', u'volume': 132.55327849852327, u'kpoint_density': 2000, u'formula': u'BaLiLaTeO6', u'poscar': u'Ba1 Li1 La1 Te1 O6\n1.0\n5.723150 0.000000 0.000000\n2.861575 4.956394 0.000000\n2.861575 1.652132 4.672933\nBa La Li O Te\n1 1 1 6 1... | Ba1 Li1 La1 Te1 O6
1.0
5.723150 0.000000 0.000000
2.861575 4.956394 0.000000
2.861575 1.652132 4.672933
Ba La Li O Te
1 1 1 6 1
direct
0.750000 0.750000 0.750000 Ba
0.250000 0.250000 0.250000 La
0.000000 0.000000 0.000000 Li
0.259943 0.259943 0.740057 O
0.259943 0.740057 0.259943 O
0.740057 0.259943 0.259943 O
0.259943... | 0.032695 | -1.485519 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.05663 0. 0. ]
[ 0. 0. 0. 0. -0.05663 0. ]
[ 0. 0. 0. 0. 0. -0.05663]] |
mp-40251 | BaLaMgTaO6 | 10 | -43m | 216 | 134.11438 | Full Formula (Ba1 La1 Mg1 Ta1 O6)
Reduced Formula: BaLaMgTaO6
abc : 5.745530 5.745531 5.745531
angles: 59.999995 59.999994 59.999997
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.75 0.75 0.75
1 La 0.25 0.25 0.25
2 Mg 0 ... | #generated using pymatgen
data_BaLaMgTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74553005
_cell_length_b 5.74553083
_cell_length_c 5.74553036
_cell_angle_alpha 59.99999305
_cell_angle_beta 59.99999596
_cell_angle_gamma 59.99999867
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 10, u'space_group': 216, u'material_id': u'mp-40251', u'point_group': u'-43m', u'volume': 134.11437970809652, u'kpoint_density': 2000, u'formula': u'BaLaMgTaO6', u'poscar': u'Ba1 La1 Mg1 Ta1 O6\n1.0\n5.745530 0.000000 0.000000\n2.872766 4.975776 0.000000\n2.872766 1.658592 4.691206\nBa La Mg O Ta\n1 1 1 6 1... | Ba1 La1 Mg1 Ta1 O6
1.0
5.745530 0.000000 0.000000
2.872766 4.975776 0.000000
2.872766 1.658592 4.691206
Ba La Mg O Ta
1 1 1 6 1
direct
0.750000 0.750000 0.750000 Ba
0.250000 0.250000 0.250000 La
0.000000 0.000000 0.000000 Mg
0.254465 0.254465 0.745535 O
0.254465 0.745535 0.254465 O
0.745535 0.254465 0.254465 O
0.254465... | 0.135493 | -0.868083 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.23468 0. 0. ]
[ 0. 0. 0. 0. -0.23468 0. ]
[ 0. 0. 0. 0. 0. -0.23468]] |
mp-41283 | BaLaTaMnO6 | 10 | -43m | 216 | 140.583305 | Full Formula (Ba1 La1 Ta1 Mn1 O6)
Reduced Formula: BaLaTaMnO6
abc : 5.836461 5.836461 5.836462
angles: 60.000000 59.999998 59.999993
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.75 0.75 0.75
1 La 0.25 0.25 0.25
2 Mn 0.... | #generated using pymatgen
data_BaLaTaMnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83646070
_cell_length_b 5.83646112
_cell_length_c 5.83646138
_cell_angle_alpha 59.99999581
_cell_angle_beta 59.99999806
_cell_angle_gamma 59.99999648
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 10, u'space_group': 216, u'material_id': u'mp-41283', u'point_group': u'-43m', u'volume': 140.58330498044722, u'kpoint_density': 2000, u'formula': u'BaLaTaMnO6', u'poscar': u'Ba1 La1 Ta1 Mn1 O6\n1.0\n5.836461 0.000000 0.000000\n2.918231 5.054523 0.000000\n2.918231 1.684841 4.765451\nBa La Mn O Ta\n1 1 1 6 1... | Ba1 La1 Ta1 Mn1 O6
1.0
5.836461 0.000000 0.000000
2.918231 5.054523 0.000000
2.918231 1.684841 4.765451
Ba La Mn O Ta
1 1 1 6 1
direct
0.750000 0.750000 0.750000 Ba
0.250000 0.250000 0.250000 La
0.500000 0.500000 0.500000 Mn
0.241129 0.758871 0.241129 O
0.241129 0.241129 0.758871 O
0.241129 0.758871 0.758871 O
0.758871... | 0.068572 | -1.163853 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.11877 0. 0. ]
[ 0. 0. 0. 0. -0.11877 0. ]
[ 0. 0. 0. 0. 0. -0.11877]] |
mp-41219 | BaLiPrTeO6 | 10 | -43m | 216 | 131.274131 | Full Formula (Ba1 Li1 Pr1 Te1 O6)
Reduced Formula: BaLiPrTeO6
abc : 5.704681 5.704682 5.704682
angles: 59.999996 59.999999 59.999997
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.75 0.75 0.75
1 Li 0 0 0
2 O 0.259... | #generated using pymatgen
data_BaLiPrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70468103
_cell_length_b 5.70468154
_cell_length_c 5.70468161
_cell_angle_alpha 59.99999508
_cell_angle_beta 59.99999749
_cell_angle_gamma 59.99999710
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 10, u'space_group': 216, u'material_id': u'mp-41219', u'point_group': u'-43m', u'volume': 131.2741304614637, u'kpoint_density': 2000, u'formula': u'BaLiPrTeO6', u'poscar': u'Ba1 Li1 Pr1 Te1 O6\n1.0\n5.704681 0.000000 0.000000\n2.852341 4.940399 0.000000\n2.852341 1.646800 4.657853\nBa Li O Pr Te\n1 1 6 1 1\... | Ba1 Li1 Pr1 Te1 O6
1.0
5.704681 0.000000 0.000000
2.852341 4.940399 0.000000
2.852341 1.646800 4.657853
Ba Li O Pr Te
1 1 6 1 1
direct
0.750000 0.750000 0.750000 Ba
0.000000 0.000000 0.000000 Li
0.259422 0.259422 0.740578 O
0.259422 0.740578 0.259422 O
0.740578 0.259422 0.259422 O
0.259422 0.740578 0.740578 O
0.740578 ... | 0.029855 | -1.524983 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.05171 0. 0. ]
[ 0. 0. 0. 0. -0.05171 0. ]
[ 0. 0. 0. 0. 0. -0.05171]] |
mp-41414 | BaLaMgBiO6 | 10 | -43m | 216 | 142.739913 | Full Formula (Ba1 La1 Mg1 Bi1 O6)
Reduced Formula: BaLaMgBiO6
abc : 5.866154 5.866155 5.866154
angles: 60.000001 60.000002 60.000003
Sites (10)
# SP a b c
--- ---- ------- ------- -------
0 Ba 0.75 0.75 0.75
1 Bi 0 0 0
2 La 0.25 0.25 ... | #generated using pymatgen
data_BaLaMgBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86615390
_cell_length_b 5.86615461
_cell_length_c 5.86615449
_cell_angle_alpha 59.99999496
_cell_angle_beta 59.99999770
_cell_angle_gamma 59.99999836
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 10, u'space_group': 216, u'material_id': u'mp-41414', u'point_group': u'-43m', u'volume': 142.7399127199213, u'kpoint_density': 2000, u'formula': u'BaLaMgBiO6', u'poscar': u'Ba1 La1 Mg1 Bi1 O6\n1.0\n5.866154 0.000000 0.000000\n2.933077 5.080239 0.000000\n2.933077 1.693413 4.789695\nBa Bi La Mg O\n1 1 1 1 6\... | Ba1 La1 Mg1 Bi1 O6
1.0
5.866154 0.000000 0.000000
2.933077 5.080239 0.000000
2.933077 1.693413 4.789695
Ba Bi La Mg O
1 1 1 1 6
direct
0.750000 0.750000 0.750000 Ba
0.000000 0.000000 0.000000 Bi
0.250000 0.250000 0.250000 La
0.500000 0.500000 0.500000 Mg
0.252950 0.252950 0.747050 O
0.252950 0.747050 0.252950 O
0.74705... | 0.072625 | -1.138914 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.12579 0. 0. ]
[0. 0. 0. 0. 0.12579 0. ]
[0. 0. 0. 0. 0. 0.12579]] |
mp-21199 | Na3(GePt)4 | 11 | -43m | 217 | 230.393097 | Full Formula (Na3 Ge4 Pt4)
Reduced Formula: Na3(GePt)4
abc : 6.689040 6.689040 6.689040
angles: 109.471221 109.471222 109.471223
Sites (11)
# SP a b c
--- ---- -------- -------- --------
0 Na 0 0.5 0.5
1 Na 0.5 0 0.5
2 Na 0.5 0... | #generated using pymatgen
data_Na3(GePt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68903987
_cell_length_b 6.68903987
_cell_length_c 6.68903987
_cell_angle_alpha 109.47122068
_cell_angle_beta 109.47122066
_cell_angle_gamma 109.47122059
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | {u'nsites': 11, u'space_group': 217, u'material_id': u'mp-21199', u'point_group': u'-43m', u'volume': 230.39309703543753, u'kpoint_density': 2000, u'formula': u'Na3(GePt)4', u'poscar': u'Na3 Ge4 Pt4\n1.0\n6.306487 0.000000 -2.229680\n-3.153244 5.461578 -2.229680\n0.000000 0.000000 6.689040\nNa Ge Pt\n3 4 4\ndirect\n0.0... | Na3 Ge4 Pt4
1.0
6.306487 0.000000 -2.229680
-3.153244 5.461578 -2.229680
0.000000 0.000000 6.689040
Na Ge Pt
3 4 4
direct
0.000000 0.500000 0.500000 Na
0.500000 0.000000 0.500000 Na
0.500000 0.500000 0.000000 Na
0.000000 0.367036 0.000000 Ge
0.367036 0.000000 0.000000 Ge
0.000000 0.000000 0.367036 Ge
0.632964 0.632964 ... | 1.336073 | 0.12583 | [1.0, 1.0, 1.0] | [[0. 0. 0. 2.31414667 0. 0. ]
[0. 0. 0. 0. 2.31414667 0. ]
[0. 0. 0. 0. 0. 2.31414667]] |
mp-3519 | ZrSO | 12 | 23 | 198 | 192.367405 | Full Formula (Zr4 S4 O4)
Reduced Formula: ZrSO
abc : 5.772676 5.772676 5.772676
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 O 0.155783 0.844217 0.344217
1 O 0.844217 0.344217 0.155783
2 O 0.655783 ... | #generated using pymatgen
data_ZrSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77267573
_cell_length_b 5.77267573
_cell_length_c 5.77267573
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrS... | {u'nsites': 12, u'space_group': 198, u'material_id': u'mp-3519', u'point_group': u'23', u'volume': 192.36740538459009, u'kpoint_density': 2000, u'formula': u'ZrSO', u'poscar': u'Zr4 S4 O4\n1.0\n5.772676 0.000000 0.000000\n0.000000 5.772676 0.000000\n0.000000 0.000000 5.772676\nO S Zr\n4 4 4\ndirect\n0.155783 0.844217 0... | Zr4 S4 O4
1.0
5.772676 0.000000 0.000000
0.000000 5.772676 0.000000
0.000000 0.000000 5.772676
O S Zr
4 4 4
direct
0.155783 0.844217 0.344217 O
0.844217 0.344217 0.155783 O
0.655783 0.655783 0.655783 O
0.344217 0.155783 0.844217 O
0.169220 0.669220 0.830780 S
0.830780 0.169220 0.669220 S
0.669220 0.830780 0.169220 S
0.... | 0.335908 | -0.47378 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.58181 0. 0. ]
[ 0. 0. 0. 0. -0.58181 0. ]
[ 0. 0. 0. 0. 0. -0.58181]] |
mp-8630 | SbIrS | 12 | 23 | 198 | 227.457657 | Full Formula (Sb4 Ir4 S4)
Reduced Formula: SbIrS
abc : 6.104267 6.104267 6.104267
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 S 0.383358 0.116642 0.883358
1 S 0.116642 0.883358 0.383358
2 S 0.88335... | #generated using pymatgen
data_SbIrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10426699
_cell_length_b 6.10426699
_cell_length_c 6.10426699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | {u'nsites': 12, u'space_group': 198, u'material_id': u'mp-8630', u'point_group': u'23', u'volume': 227.45765736321695, u'kpoint_density': 2000, u'formula': u'SbIrS', u'poscar': u'Sb4 Ir4 S4\n1.0\n6.104267 0.000000 0.000000\n0.000000 6.104267 0.000000\n0.000000 0.000000 6.104267\nS Sb Ir\n4 4 4\ndirect\n0.383358 0.11664... | Sb4 Ir4 S4
1.0
6.104267 0.000000 0.000000
0.000000 6.104267 0.000000
0.000000 0.000000 6.104267
S Sb Ir
4 4 4
direct
0.383358 0.116642 0.883358 S
0.116642 0.883358 0.383358 S
0.883358 0.383358 0.116642 S
0.616642 0.616642 0.616642 S
0.376774 0.376774 0.376774 Sb
0.123226 0.623226 0.876774 Sb
0.876774 0.123226 0.623226 ... | 0.006795 | -2.167811 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.01177 0. 0. ]
[ 0. 0. 0. 0. -0.01177 0. ]
[ 0. 0. 0. 0. 0. -0.01177]] |
mp-7787 | HfSO | 12 | 23 | 198 | 185.058559 | Full Formula (Hf4 S4 O4)
Reduced Formula: HfSO
abc : 5.698620 5.698620 5.698620
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 O 0.405089 0.594911 0.094911
1 O 0.594911 0.094911 0.405089
2 O 0.905089 ... | #generated using pymatgen
data_HfSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69862036
_cell_length_b 5.69862036
_cell_length_c 5.69862036
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfS... | {u'nsites': 12, u'space_group': 198, u'material_id': u'mp-7787', u'point_group': u'23', u'volume': 185.0585590348256, u'kpoint_density': 2000, u'formula': u'HfSO', u'poscar': u'Hf4 S4 O4\n1.0\n5.698620 0.000000 0.000000\n0.000000 5.698620 0.000000\n0.000000 0.000000 5.698620\nO S Hf\n4 4 4\ndirect\n0.405089 0.594911 0.... | Hf4 S4 O4
1.0
5.698620 0.000000 0.000000
0.000000 5.698620 0.000000
0.000000 0.000000 5.698620
O S Hf
4 4 4
direct
0.405089 0.594911 0.094911 O
0.594911 0.094911 0.405089 O
0.905089 0.905089 0.905089 O
0.094911 0.405089 0.594911 O
0.919025 0.419025 0.080975 S
0.080975 0.919025 0.419025 S
0.419025 0.080975 0.919025 S
0.... | 0.354782 | -0.450038 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.6145 0. 0. ]
[ 0. 0. 0. 0. -0.6145 0. ]
[ 0. 0. 0. 0. 0. -0.6145]] |
mp-16363 | CoAsS | 12 | 23 | 198 | 174.119848 | Full Formula (Co4 As4 S4)
Reduced Formula: CoAsS
abc : 5.584052 5.584052 5.584052
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 S 0.380943 0.119057 0.880943
1 S 0.880943 0.380943 0.119057
2 S 0.11905... | #generated using pymatgen
data_CoAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58405165
_cell_length_b 5.58405165
_cell_length_c 5.58405165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | {u'nsites': 12, u'space_group': 198, u'material_id': u'mp-16363', u'point_group': u'23', u'volume': 174.11984825331703, u'kpoint_density': 2000, u'formula': u'CoAsS', u'poscar': u'Co4 As4 S4\n1.0\n5.584052 0.000000 0.000000\n0.000000 5.584052 0.000000\n0.000000 0.000000 5.584052\nS Co As\n4 4 4\ndirect\n0.380943 0.1190... | Co4 As4 S4
1.0
5.584052 0.000000 0.000000
0.000000 5.584052 0.000000
0.000000 0.000000 5.584052
S Co As
4 4 4
direct
0.380943 0.119057 0.880943 S
0.880943 0.380943 0.119057 S
0.119057 0.880943 0.380943 S
0.619057 0.619057 0.619057 S
0.507983 0.492017 0.992017 Co
0.492017 0.992017 0.507983 Co
0.007983 0.007983 0.007983 ... | 0.071135 | -1.147917 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.12321 0. 0. ]
[ 0. 0. 0. 0. -0.12321 0. ]
[ 0. 0. 0. 0. 0. -0.12321]] |
mp-756361 | ZrSeO | 12 | 23 | 198 | 204.064122 | Full Formula (Zr4 Se4 O4)
Reduced Formula: ZrSeO
abc : 5.887382 5.887382 5.887382
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Zr 0.077999 0.077999 0.077999
1 Zr 0.422001 0.922001 0.577999
2 Zr 0.57799... | #generated using pymatgen
data_ZrSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88738203
_cell_length_b 5.88738203
_cell_length_c 5.88738203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | {u'nsites': 12, u'space_group': 198, u'material_id': u'mp-756361', u'point_group': u'23', u'volume': 204.0641214570076, u'kpoint_density': 2000, u'formula': u'ZrSeO', u'poscar': u'Zr4 Se4 O4\n1.0\n5.887382 0.000000 0.000000\n0.000000 5.887382 0.000000\n0.000000 0.000000 5.887382\nZr Se O\n4 4 4\ndirect\n0.077999 0.0779... | Zr4 Se4 O4
1.0
5.887382 0.000000 0.000000
0.000000 5.887382 0.000000
0.000000 0.000000 5.887382
Zr Se O
4 4 4
direct
0.077999 0.077999 0.077999 Zr
0.422001 0.922001 0.577999 Zr
0.577999 0.422001 0.922001 Zr
0.922001 0.577999 0.422001 Zr
0.159000 0.659000 0.841000 Se
0.341000 0.341000 0.341000 Se
0.659000 0.841000 0.159... | 0.185197 | -0.732366 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.32077 0. 0. ]
[ 0. 0. 0. 0. -0.32077 0. ]
[ 0. 0. 0. 0. 0. -0.32077]] |
mp-554769 | MoSBr | 12 | -43m | 216 | 256.17464 | Full Formula (Mo4 S4 Br4)
Reduced Formula: MoSBr
abc : 7.128810 7.128810 7.128810
angles: 60.000000 60.000002 60.000002
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mo 0.401924 0.401924 0.794228
1 Mo 0.794228 0.401924 0.401924
2 Mo 0.40192... | #generated using pymatgen
data_MoSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12881022
_cell_length_b 7.12881051
_cell_length_c 7.12880966
_cell_angle_alpha 59.99999911
_cell_angle_beta 59.99999780
_cell_angle_gamma 59.99999989
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | {u'nsites': 12, u'space_group': 216, u'material_id': u'mp-554769', u'point_group': u'-43m', u'volume': 256.1746404226128, u'kpoint_density': 2000, u'formula': u'MoSBr', u'poscar': u'Mo4 S4 Br4\n1.0\n6.173731 0.000000 3.564405\n2.057910 5.820649 3.564405\n0.000000 0.000000 7.128810\nMo S Br\n4 4 4\ndirect\n0.401924 0.40... | Mo4 S4 Br4
1.0
6.173731 0.000000 3.564405
2.057910 5.820649 3.564405
0.000000 0.000000 7.128810
Mo S Br
4 4 4
direct
0.401924 0.401924 0.794228 Mo
0.794228 0.401924 0.401924 Mo
0.401924 0.401924 0.401924 Mo
0.401924 0.794228 0.401924 Mo
0.630892 0.630892 0.630892 S
0.630892 0.630892 0.107323 S
0.630892 0.107323 0.63089... | 0.117362 | -0.930472 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.20327667 0. 0. ]
[0. 0. 0. 0. 0.20327667 0. ]
[0. 0. 0. 0. 0. 0.20327667]] |
mp-27608 | Be4TeO7 | 12 | -43m | 216 | 112.065346 | Full Formula (Be4 Te1 O7)
Reduced Formula: Be4TeO7
abc : 5.411638 5.411638 5.411639
angles: 60.000000 60.000000 60.000003
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Be 0.627192 0.627192 0.627192
1 Be 0.627192 0.118424 0.627192
2 Be 0.627... | #generated using pymatgen
data_Be4TeO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41163850
_cell_length_b 5.41163851
_cell_length_c 5.41163851
_cell_angle_alpha 60.00000003
_cell_angle_beta 60.00000002
_cell_angle_gamma 60.00000006
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 216, u'material_id': u'mp-27608', u'point_group': u'-43m', u'volume': 112.06534628164151, u'kpoint_density': 2000, u'formula': u'Be4TeO7', u'poscar': u'Be4 Te1 O7\n1.0\n4.686616 0.000000 2.705819\n1.562205 4.418584 2.705819\n0.000000 0.000000 5.411639\nBe O Te\n4 7 1\ndirect\n0.627192 0.... | Be4 Te1 O7
1.0
4.686616 0.000000 2.705819
1.562205 4.418584 2.705819
0.000000 0.000000 5.411639
Be O Te
4 7 1
direct
0.627192 0.627192 0.627192 Be
0.627192 0.118424 0.627192 Be
0.627192 0.627192 0.118424 Be
0.118424 0.627192 0.627192 Be
0.750000 0.750000 0.750000 O
0.745721 0.254279 0.254279 O
0.254279 0.254279 0.74572... | 0.03639 | -1.439018 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.06303 0. 0. ]
[ 0. 0. 0. 0. -0.06303 0. ]
[ 0. 0. 0. 0. 0. -0.06303]] |
mp-759877 | Li4CuF7 | 12 | -43m | 216 | 145.405239 | Full Formula (Li4 Cu1 F7)
Reduced Formula: Li4CuF7
abc : 5.902441 5.902441 5.902440
angles: 119.999997 119.999997 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.118585 0.372862 0.745724
1 Li 0.627138 0.372862 0.745724
2 Li 0.627... | #generated using pymatgen
data_Li4CuF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90244149
_cell_length_b 5.90244149
_cell_length_c 5.90244086
_cell_angle_alpha 119.99999790
_cell_angle_beta 119.99999790
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 216, u'material_id': u'mp-759877', u'point_group': u'-43m', u'volume': 145.4052391879463, u'kpoint_density': 2000, u'formula': u'Li4CuF7', u'poscar': u'Li4 Cu1 F7\n1.0\n5.902441 0.000000 0.000000\n0.000000 5.902441 0.000000\n-2.951220 -2.951220 4.173656\nLi Cu F\n4 1 7\ndirect\n0.118585 ... | Li4 Cu1 F7
1.0
5.902441 0.000000 0.000000
0.000000 5.902441 0.000000
-2.951220 -2.951220 4.173656
Li Cu F
4 1 7
direct
0.118585 0.372862 0.745724 Li
0.627138 0.372862 0.745724 Li
0.627138 0.372862 0.254276 Li
0.627138 0.881415 0.254276 Li
0.000000 0.000000 0.000000 Cu
0.233262 0.233262 0.466524 F
0.233262 0.233262 0.00... | 0.217765 | -0.662012 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.37718 0. 0. ]
[ 0. 0. 0. 0. -0.37718 0. ]
[ 0. 0. 0. 0. 0. -0.37718]] |
mp-546794 | SiO2 | 6 | -42m | 122 | 94.708007 | Full Formula (Si2 O4)
Reduced Formula: SiO2
abc : 5.138209 5.139163 5.138919
angles: 88.540844 120.840197 120.841620
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 O 0.334692 0.375014 0.209679
1 Si 0.999993 1.00001 0.999974
2 O 0.834699 0.9... | #generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13820852
_cell_length_b 5.13916293
_cell_length_c 5.13891885
_cell_angle_alpha 88.54084972
_cell_angle_beta 120.84020275
_cell_angle_gamma 120.84161751
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 6, u'space_group': 122, u'material_id': u'mp-546794', u'point_group': u'-42m', u'volume': 94.70800712994269, u'kpoint_density': 2000, u'formula': u'SiO2', u'poscar': u'Si2 O4\n1.0\n4.595850 -0.717051 -2.182931\n-2.597034 4.378388 -0.704366\n-0.424874 0.717346 5.070837\nO Si O Si\n1 1 3 1\ndirect\n0.334692 0... | Si2 O4
1.0
4.595850 -0.717051 -2.182931
-2.597034 4.378388 -0.704366
-0.424874 0.717346 5.070837
O Si O Si
1 1 3 1
direct
0.334692 0.375014 0.209679 O
0.999993 1.000014 0.999974 Si
0.834699 0.959681 0.625017 O
0.165321 0.790307 0.125020 O
0.665314 0.875015 0.040304 O
0.499980 0.749969 0.250005 Si
| 0.044229 | -1.354293 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.03729 0. 0. ]
[ 0. 0. 0. 0. -0.03729 0. ]
[ 0. 0. 0. 0. 0. -0.15524]] |
mp-7583 | SiS2 | 6 | -42m | 122 | 138.942506 | Full Formula (Si2 S4)
Reduced Formula: SiS2
abc : 5.650467 5.650467 5.907778
angles: 118.569382 118.569382 89.999997
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Si 0 0 0
1 Si 0.25 0.75 0.5
2 S 0.338282 0.375 0.25
3 S ... | #generated using pymatgen
data_SiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65046612
_cell_length_b 5.65046611
_cell_length_c 5.90777808
_cell_angle_alpha 118.56938213
_cell_angle_beta 118.56938215
_cell_angle_gamma 90.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 6, u'space_group': 122, u'material_id': u'mp-7583', u'point_group': u'-42m', u'volume': 138.9425055902154, u'kpoint_density': 2000, u'formula': u'SiS2', u'poscar': u'Si2 S4\n1.0\n4.996762 0.000000 -2.638208\n-1.392930 4.798685 -2.638208\n-0.076359 -0.101676 5.906409\nSi S\n2 4\ndirect\n0.000000 0.000000 0.0... | Si2 S4
1.0
4.996762 0.000000 -2.638208
-1.392930 4.798685 -2.638208
-0.076359 -0.101676 5.906409
Si S
2 4
direct
0.000000 0.000000 0.000000 Si
0.250000 0.750000 0.500000 Si
0.338282 0.375000 0.250000 S
0.125000 0.661718 0.750000 S
0.625000 0.088282 0.750000 S
0.911718 0.875000 0.250000 S
| 0.020398 | -1.690412 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.01348 0. 0. ]
[ 0. 0. 0. 0. 0.01348 0. ]
[ 0. 0. 0. 0. 0. -0.13295]] |
mp-38103 | NaClO4 | 6 | -42m | 121 | 84.954783 | Full Formula (Na1 Cl1 O4)
Reduced Formula: NaClO4
abc : 4.871401 5.082891 4.871401
angles: 58.553156 62.893698 58.553147
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cl 0 0 0
1 Na 0.5 0.5 0.5
2 O 0.295341 0.035194 ... | #generated using pymatgen
data_NaClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87140094
_cell_length_b 5.08289133
_cell_length_c 4.87140097
_cell_angle_alpha 58.55315659
_cell_angle_beta 62.89369649
_cell_angle_gamma 58.55315096
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | {u'nsites': 6, u'space_group': 121, u'material_id': u'mp-38103', u'point_group': u'-42m', u'volume': 84.9547833514184, u'kpoint_density': 2000, u'formula': u'NaClO4', u'poscar': u'Na1 Cl1 O4\n1.0\n4.866597 0.124878 -0.176604\n2.541446 4.401913 0.000000\n2.325151 1.592182 3.973560\nCl Na O\n1 1 4\ndirect\n0.000000 0.000... | Na1 Cl1 O4
1.0
4.866597 0.124878 -0.176604
2.541446 4.401913 0.000000
2.325151 1.592182 3.973560
Cl Na O
1 1 4
direct
0.000000 0.000000 0.000000 Cl
0.500000 0.500000 0.500000 Na
0.295341 0.035194 0.964806 O
0.704659 0.295341 0.035194 O
0.035194 0.964806 0.704659 O
0.964806 0.704659 0.295341 O
| 0.028027 | -1.552423 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.01396 0. 0. ]
[ 0. 0. 0. 0. 0.01396 0. ]
[ 0. 0. 0. 0. 0. -0.17355]] |
mp-763348 | Li2MnF4 | 7 | -42m | 111 | 97.258839 | Full Formula (Li2 Mn1 F4)
Reduced Formula: Li2MnF4
abc : 4.407550 4.407550 5.006505
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0.5 0.5
1 Li 0.5 0 0.5
2 Mn 0 0 ... | #generated using pymatgen
data_Li2MnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40754954
_cell_length_b 4.40754954
_cell_length_c 5.00650523
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 111, u'material_id': u'mp-763348', u'point_group': u'-42m', u'volume': 97.25883854248826, u'kpoint_density': 2000, u'formula': u'Li2MnF4', u'poscar': u'Li2 Mn1 F4\n1.0\n4.407550 0.000000 0.000000\n0.000000 4.407550 0.000000\n0.000000 0.000000 5.006505\nLi Mn F\n2 1 4\ndirect\n0.000000 0.5... | Li2 Mn1 F4
1.0
4.407550 0.000000 0.000000
0.000000 4.407550 0.000000
0.000000 0.000000 5.006505
Li Mn F
2 1 4
direct
0.000000 0.500000 0.500000 Li
0.500000 0.000000 0.500000 Li
0.000000 0.000000 0.000000 Mn
0.236619 0.763381 0.720561 F
0.236619 0.236619 0.279439 F
0.763381 0.236619 0.720561 F
0.763381 0.763381 0.279439... | 0.269118 | -0.570057 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.544 0. 0. ]
[ 0. 0. 0. 0. -0.544 0. ]
[ 0. 0. 0. 0. 0. -0.31038]] |
mp-550433 | BeZnO2 | 8 | -42m | 122 | 74.390854 | Full Formula (Be2 Zn2 O4)
Reduced Formula: BeZnO2
abc : 4.308800 4.308799 5.033624
angles: 115.339535 115.339555 90.001401
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Be 0.25001 0.749977 0.499993
1 O 0.124989 0.689684 0.749992
2 O 0.93968... | #generated using pymatgen
data_BeZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30880004
_cell_length_b 4.30879874
_cell_length_c 5.03362369
_cell_angle_alpha 115.33953043
_cell_angle_beta 115.33954759
_cell_angle_gamma 90.00139802
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-550433', u'point_group': u'-42m', u'volume': 74.39085387543457, u'kpoint_density': 2000, u'formula': u'BeZnO2', u'poscar': u'Be2 Zn2 O4\n1.0\n3.933458 -0.000036 -1.758882\n-0.786580 3.854008 -1.758881\n-0.110393 -0.135197 5.030597\nBe O Be O Zn\n1 2 1 2 2\ndirect... | Be2 Zn2 O4
1.0
3.933458 -0.000036 -1.758882
-0.786580 3.854008 -1.758881
-0.110393 -0.135197 5.030597
Be O Be O Zn
1 2 1 2 2
direct
0.250010 0.749977 0.499993 Be
0.124989 0.689684 0.749992 O
0.939685 0.874988 0.249992 O
0.999977 0.000013 0.999993 Be
0.310330 0.375000 0.250003 O
0.625000 0.060329 0.750004 O
0.750009 0.2... | 0.233298 | -0.632089 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.3625 0. 0. ]
[ 0. 0. 0. 0. -0.3625 0. ]
[ 0. 0. 0. 0. 0. -0.48725]] |
mp-3524 | LiPN2 | 8 | -42m | 122 | 76.172134 | Full Formula (Li2 P2 N4)
Reduced Formula: LiPN2
abc : 4.571448 4.571448 4.871811
angles: 117.980658 117.980653 89.999993
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Li 0.5 0.5 0
1 Li 0.75 0.25 0.5
2 N 0.292003 0.375 0.25
3 ... | #generated using pymatgen
data_LiPN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57144824
_cell_length_b 4.57144824
_cell_length_c 4.87181099
_cell_angle_alpha 117.98065347
_cell_angle_beta 117.98065346
_cell_angle_gamma 90.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-3524', u'point_group': u'-42m', u'volume': 76.1721335140996, u'kpoint_density': 2000, u'formula': u'LiPN2', u'poscar': u'Li2 P2 N4\n1.0\n4.021288 0.000000 -2.174254\n-1.175588 3.845614 -2.174254\n0.035484 0.047952 4.871446\nLi N P\n2 4 2\ndirect\n0.500000 0.50000... | Li2 P2 N4
1.0
4.021288 0.000000 -2.174254
-1.175588 3.845614 -2.174254
0.035484 0.047952 4.871446
Li N P
2 4 2
direct
0.500000 0.500000 0.000000 Li
0.750000 0.250000 0.500000 Li
0.292003 0.375000 0.250000 N
0.957997 0.875000 0.250000 N
0.125000 0.707997 0.750000 N
0.625000 0.042003 0.750000 N
0.000000 0.000000 0.000000... | 0.224297 | -0.649177 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.14007 0. 0. ]
[ 0. 0. 0. 0. -0.14007 0. ]
[ 0. 0. 0. 0. 0. -0.88534]] |
mp-7610 | Li2CaSiO4 | 8 | -42m | 121 | 85.390572 | Full Formula (Li2 Ca1 Si1 O4)
Reduced Formula: Li2CaSiO4
abc : 4.888809 4.888809 4.888809
angles: 94.245786 117.579732 117.579723
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0.75 0.25
1 Li 0.5 0.25 0.75
2 O 0.383243... | #generated using pymatgen
data_Li2CaSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88880892
_cell_length_b 4.88880892
_cell_length_c 4.88880892
_cell_angle_alpha 94.24578082
_cell_angle_beta 117.57972911
_cell_angle_gamma 117.57972908
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-7610', u'point_group': u'-42m', u'volume': 85.39057156518558, u'kpoint_density': 2000, u'formula': u'Li2CaSiO4', u'poscar': u'Li2 Ca1 Si1 O4\n1.0\n4.346700 -0.043554 -2.237131\n-2.718431 4.042149 -0.414266\n-0.029291 0.043554 4.888527\nLi O Si Ca\n2 4 1 1\ndirect... | Li2 Ca1 Si1 O4
1.0
4.346700 -0.043554 -2.237131
-2.718431 4.042149 -0.414266
-0.029291 0.043554 4.888527
Li O Si Ca
2 4 1 1
direct
0.500000 0.750000 0.250000 Li
0.500000 0.250000 0.750000 Li
0.383243 0.330967 0.330967 O
0.616757 0.947724 0.947724 O
0.000000 0.669033 0.052276 O
0.000000 0.052276 0.669033 O
0.000000 0.00... | 0.477234 | -0.321269 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.44613 0. 0. ]
[ 0. 0. 0. 0. -0.44613 0. ]
[ 0. 0. 0. 0. 0. -1.58752]] |
mp-7611 | Li2CaGeO4 | 8 | -42m | 121 | 90.900187 | Full Formula (Li2 Ca1 Ge1 O4)
Reduced Formula: Li2CaGeO4
abc : 4.997179 4.997180 4.997180
angles: 93.775810 117.844512 117.844509
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0.75 0.25
1 Li 0.5 0.25 0.75
2 O 0.407437... | #generated using pymatgen
data_Li2CaGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99717967
_cell_length_b 4.99717968
_cell_length_c 4.99717968
_cell_angle_alpha 93.77581688
_cell_angle_beta 117.84450637
_cell_angle_gamma 117.84450635
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-7611', u'point_group': u'-42m', u'volume': 90.90018692190637, u'kpoint_density': 2000, u'formula': u'Li2CaGeO4', u'poscar': u'Li2 Ca1 Ge1 O4\n1.0\n4.438758 -0.065234 -2.294553\n-2.777560 4.134120 -0.407456\n-0.043828 0.065234 4.996562\nLi O Ca Ge\n2 4 1 1\ndirect... | Li2 Ca1 Ge1 O4
1.0
4.438758 -0.065234 -2.294553
-2.777560 4.134120 -0.407456
-0.043828 0.065234 4.996562
Li O Ca Ge
2 4 1 1
direct
0.500000 0.750000 0.250000 Li
0.500000 0.250000 0.750000 Li
0.407437 0.348293 0.348293 O
0.592563 0.940857 0.940857 O
0.000000 0.651707 0.059143 O
0.000000 0.059143 0.651707 O
0.000000 0.50... | 0.543962 | -0.264431 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.53449 0. 0. ]
[ 0. 0. 0. 0. -0.53449 0. ]
[ 0. 0. 0. 0. 0. -1.75753]] |
mp-10572 | NaPN2 | 8 | -42m | 122 | 88.253026 | Full Formula (Na2 P2 N4)
Reduced Formula: NaPN2
abc : 4.998773 4.998774 4.998774
angles: 89.908982 120.052572 120.052559
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 N 0.625947 0.875 0.000947
1 N 0.874053 0.999053 0.625
2 N 0.374053 0.... | #generated using pymatgen
data_NaPN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99877357
_cell_length_b 4.99877356
_cell_length_c 4.99877356
_cell_angle_alpha 89.90897825
_cell_angle_beta 120.05256531
_cell_angle_gamma 120.05256536
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-10572', u'point_group': u'-42m', u'volume': 88.25302619211499, u'kpoint_density': 2000, u'formula': u'NaPN2', u'poscar': u'Na2 P2 N4\n1.0\n4.333610 -0.019471 -2.491421\n-2.878360 4.086873 -0.015875\n-0.013714 0.019471 4.998717\nN Na P\n4 2 2\ndirect\n0.625947 0.8... | Na2 P2 N4
1.0
4.333610 -0.019471 -2.491421
-2.878360 4.086873 -0.015875
-0.013714 0.019471 4.998717
N Na P
4 2 2
direct
0.625947 0.875000 0.000947 N
0.874053 0.999053 0.625000 N
0.374053 0.375000 0.249053 N
0.125947 0.750947 0.125000 N
0.000000 0.500000 0.500000 Na
0.500000 0.250000 0.750000 Na
0.500000 0.750000 0.2500... | 0.394263 | -0.404214 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.31898 0. 0. ]
[0. 0. 0. 0. 0.31898 0. ]
[0. 0. 0. 0. 0. 1.41069]] |
mp-14232 | LiBO2 | 8 | -42m | 122 | 59.069871 | Full Formula (Li2 B2 O4)
Reduced Formula: LiBO2
abc : 4.232826 4.232827 4.452856
angles: 118.378457 118.378458 90.000002
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Li 0.5 0.5 0
1 Li 0.75 0.25 0.5
2 B 0 0 0
3 B ... | #generated using pymatgen
data_LiBO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23282594
_cell_length_b 4.23282595
_cell_length_c 4.45285623
_cell_angle_alpha 118.37845202
_cell_angle_beta 118.37845196
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-14232', u'point_group': u'-42m', u'volume': 59.069870823601825, u'kpoint_density': 2000, u'formula': u'LiBO2', u'poscar': u'Li2 B2 O4\n1.0\n3.721837 0.000000 -2.016122\n-1.092135 3.557993 -2.016122\n0.005125 0.006934 4.452848\nLi B O\n2 2 4\ndirect\n0.500000 0.50... | Li2 B2 O4
1.0
3.721837 0.000000 -2.016122
-1.092135 3.557993 -2.016122
0.005125 0.006934 4.452848
Li B O
2 2 4
direct
0.500000 0.500000 0.000000 Li
0.750000 0.250000 0.500000 Li
0.000000 0.000000 0.000000 B
0.250000 0.750000 0.500000 B
0.969075 0.875000 0.250000 O
0.625000 0.030925 0.750000 O
0.125000 0.719075 0.750000... | 0.223767 | -0.650204 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.0256 0. 0. ]
[ 0. 0. 0. 0. -0.0256 0. ]
[ 0. 0. 0. 0. 0. -1.11153]] |
mp-15704 | BeSiN2 | 8 | -42m | 122 | 67.725924 | Full Formula (Be2 Si2 N4)
Reduced Formula: BeSiN2
abc : 4.072994 4.072993 4.996153
angles: 114.054984 114.054981 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Be 0 0 0
1 Be 0.25 0.75 0.5
2 N 0.379493 0.375 0.25
... | #generated using pymatgen
data_BeSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07299360
_cell_length_b 4.07299360
_cell_length_c 4.99615288
_cell_angle_alpha 114.05497429
_cell_angle_beta 114.05497426
_cell_angle_gamma 90.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-15704', u'point_group': u'-42m', u'volume': 67.72592380950289, u'kpoint_density': 2000, u'formula': u'BeSiN2', u'poscar': u'Be2 Si2 N4\n1.0\n3.727856 0.000000 -1.640843\n-0.722229 3.657225 -1.640843\n-0.026024 -0.031666 4.995985\nBe N Si\n2 4 2\ndirect\n0.000000 ... | Be2 Si2 N4
1.0
3.727856 0.000000 -1.640843
-0.722229 3.657225 -1.640843
-0.026024 -0.031666 4.995985
Be N Si
2 4 2
direct
0.000000 0.000000 0.000000 Be
0.250000 0.750000 0.500000 Be
0.379493 0.375000 0.250000 N
0.870507 0.875000 0.250000 N
0.125000 0.620507 0.750000 N
0.625000 0.129493 0.750000 N
0.500000 0.500000 0.00... | 0.076628 | -1.115613 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.14142 0. 0. ]
[0. 0. 0. 0. 0.14142 0. ]
[0. 0. 0. 0. 0. 0.11533]] |
mp-15703 | BeCN2 | 8 | -42m | 122 | 49.479356 | Full Formula (Be2 C2 N4)
Reduced Formula: BeCN2
abc : 3.763663 3.763662 4.391339
angles: 115.374463 115.374468 89.999996
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Be 0 0 0
1 Be 0.25 0.75 0.5
2 C 0.5 0.5 0
3 C ... | #generated using pymatgen
data_BeCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76366280
_cell_length_b 3.76366280
_cell_length_c 4.39133863
_cell_angle_alpha 115.37446610
_cell_angle_beta 115.37446616
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-15703', u'point_group': u'-42m', u'volume': 49.47935613573464, u'kpoint_density': 2000, u'formula': u'BeCN2', u'poscar': u'Be2 C2 N4\n1.0\n3.426435 0.000000 -1.557145\n-0.707645 3.352565 -1.557145\n-0.072072 -0.088872 4.389848\nBe C N\n2 2 4\ndirect\n0.000000 0.0... | Be2 C2 N4
1.0
3.426435 0.000000 -1.557145
-0.707645 3.352565 -1.557145
-0.072072 -0.088872 4.389848
Be C N
2 2 4
direct
0.000000 0.000000 0.000000 Be
0.250000 0.750000 0.500000 Be
0.500000 0.500000 0.000000 C
0.750000 0.250000 0.500000 C
0.420386 0.375000 0.250000 N
0.125000 0.579614 0.750000 N
0.625000 0.170386 0.7500... | 0.191827 | -0.71709 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.461515 0. 0. ]
[0. 0. 0. 0. 0.461515 0. ]
[0. 0. 0. 0. 0. 0.07373 ]] |
mp-15701 | MgSiN2 | 8 | -42m | 122 | 86.514219 | Full Formula (Mg2 Si2 N4)
Reduced Formula: MgSiN2
abc : 4.628199 4.628199 5.198351
angles: 116.433593 116.433595 89.999995
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 N 0.811908 0.875 0.25
1 N 0.625 0.188092 0.75
2 N 0.438092 0.375 0.2... | #generated using pymatgen
data_MgSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62819877
_cell_length_b 4.62819877
_cell_length_c 5.19835111
_cell_angle_alpha 116.43359322
_cell_angle_beta 116.43359330
_cell_angle_gamma 90.00000009
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-15701', u'point_group': u'-42m', u'volume': 86.51421919781383, u'kpoint_density': 2000, u'formula': u'MgSiN2', u'poscar': u'Mg2 Si2 N4\n1.0\n4.213450 0.000000 -1.914958\n-0.870323 4.122584 -1.914958\n-0.182997 -0.225663 5.190226\nN Mg Si\n4 2 2\ndirect\n0.811908 ... | Mg2 Si2 N4
1.0
4.213450 0.000000 -1.914958
-0.870323 4.122584 -1.914958
-0.182997 -0.225663 5.190226
N Mg Si
4 2 2
direct
0.811908 0.875000 0.250000 N
0.625000 0.188092 0.750000 N
0.438092 0.375000 0.250000 N
0.125000 0.561908 0.750000 N
0.250000 0.750000 0.500000 Mg
0.000000 0.000000 0.000000 Mg
0.500000 0.500000 0.00... | 0.405113 | -0.392424 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.47961 0. 0. ]
[ 0. 0. 0. 0. -0.47961 0. ]
[ 0. 0. 0. 0. 0. -1.14581]] |
mp-22993 | AgClO4 | 6 | -42m | 121 | 89.036279 | Full Formula (Ag1 Cl1 O4)
Reduced Formula: AgClO4
abc : 4.977331 4.977330 4.977331
angles: 92.571411 118.526674 118.526661
Sites (6)
# SP a b c
--- ---- ------- ------- -------
0 O 0.66982 0.96036 0.96036
1 O 0 0.03964 0.70946
2 O 0.33018 0.29054 0... | #generated using pymatgen
data_AgClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97733084
_cell_length_b 4.97733084
_cell_length_c 4.97733084
_cell_angle_alpha 92.57141165
_cell_angle_beta 118.52666693
_cell_angle_gamma 118.52666691
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 121, u'material_id': u'mp-22993', u'point_group': u'-42m', u'volume': 89.03627933725033, u'kpoint_density': 2000, u'formula': u'AgClO4', u'poscar': u'Ag1 Cl1 O4\n1.0\n4.371269 0.005407 -2.380295\n-2.829655 4.088997 -0.216737\n0.003741 -0.005407 4.977327\nO Cl Ag\n4 1 1\ndirect\n0.669820 0... | Ag1 Cl1 O4
1.0
4.371269 0.005407 -2.380295
-2.829655 4.088997 -0.216737
0.003741 -0.005407 4.977327
O Cl Ag
4 1 1
direct
0.669820 0.960360 0.960360 O
0.000000 0.039640 0.709460 O
0.330180 0.290540 0.290540 O
0.000000 0.709460 0.039640 O
0.000000 0.000000 0.000000 Cl
0.000000 0.500000 0.500000 Ag
| 0.048555 | -1.313766 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.00724 0. 0. ]
[ 0. 0. 0. 0. 0.00724 0. ]
[ 0. 0. 0. 0. 0. -0.26678]] |
mp-239 | BaS3 | 8 | -42m | 113 | 206.510217 | Full Formula (Ba2 S6)
Reduced Formula: BaS3
abc : 4.234239 6.983660 6.983660
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0.474238 0.821567 0.321567
1 S 0.525762 0.321567 0.178433
2 S 0.210461 0 ... | #generated using pymatgen
data_BaS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23423884
_cell_length_b 6.98366013
_cell_length_c 6.98366013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaS... | {u'nsites': 8, u'space_group': 113, u'material_id': u'mp-239', u'point_group': u'-42m', u'volume': 206.5102168944272, u'kpoint_density': 2000, u'formula': u'BaS3', u'poscar': u'Ba2 S6\n1.0\n4.234239 0.000000 0.000000\n0.000000 6.983660 0.000000\n0.000000 0.000000 6.983660\nS Ba\n6 2\ndirect\n0.474238 0.821567 0.321567 ... | Ba2 S6
1.0
4.234239 0.000000 0.000000
0.000000 6.983660 0.000000
0.000000 0.000000 6.983660
S Ba
6 2
direct
0.474238 0.821567 0.321567 S
0.525762 0.321567 0.178433 S
0.210461 0.000000 0.500000 S
0.789539 0.500000 0.000000 S
0.474238 0.178433 0.678433 S
0.525762 0.678433 0.821567 S
0.000000 0.500000 0.500000 Ba
0.000000... | 0.208291 | -0.681329 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.331895 0. 0. ]
[0. 0. 0. 0. 0.331895 0. ]
[0. 0. 0. 0. 0. 0.41852 ]] |
mp-7801 | CaGeN2 | 8 | -42m | 122 | 108.427279 | Full Formula (Ca2 Ge2 N4)
Reduced Formula: CaGeN2
abc : 5.309218 5.309218 5.309217
angles: 93.025126 118.269085 118.269084
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 N 0.577956 0.875 0.952956
1 N 0.922044 0.047044 0.625
2 N 0.422044 ... | #generated using pymatgen
data_CaGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30921777
_cell_length_b 5.30921777
_cell_length_c 5.30921777
_cell_angle_alpha 93.02512767
_cell_angle_beta 118.26908393
_cell_angle_gamma 118.26908384
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-7801', u'point_group': u'-42m', u'volume': 108.42727904482041, u'kpoint_density': 2000, u'formula': u'CaGeN2', u'poscar': u'Ca2 Ge2 N4\n1.0\n4.688123 -0.037829 -2.491560\n-2.985521 4.378156 -0.325901\n-0.025796 0.037829 5.309020\nN Ca Ge\n4 2 2\ndirect\n0.577956 ... | Ca2 Ge2 N4
1.0
4.688123 -0.037829 -2.491560
-2.985521 4.378156 -0.325901
-0.025796 0.037829 5.309020
N Ca Ge
4 2 2
direct
0.577956 0.875000 0.952956 N
0.922044 0.047044 0.625000 N
0.422044 0.375000 0.297044 N
0.077956 0.702956 0.125000 N
0.500000 0.250000 0.750000 Ca
0.000000 0.500000 0.500000 Ca
0.000000 0.000000 0.00... | 0.803421 | -0.095057 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.52455 0. 0. ]
[ 0. 0. 0. 0. -0.52455 0. ]
[ 0. 0. 0. 0. 0. -3.1256 ]] |
mp-2961 | MgSiP2 | 8 | -42m | 122 | 169.417714 | Full Formula (Mg2 Si2 P4)
Reduced Formula: MgSiP2
abc : 5.750218 5.750218 6.541069
angles: 116.075000 116.075001 89.999994
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Mg 0.5 0.5 0
1 Mg 0.75 0.25 0.5
2 Si 0 0 0
3 ... | #generated using pymatgen
data_MgSiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75021831
_cell_length_b 5.75021831
_cell_length_c 6.54106932
_cell_angle_alpha 116.07499871
_cell_angle_beta 116.07499871
_cell_angle_gamma 89.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-2961', u'point_group': u'-42m', u'volume': 169.4177142437914, u'kpoint_density': 2000, u'formula': u'MgSiP2', u'poscar': u'Mg2 Si2 P4\n1.0\n5.157419 0.000000 -2.542841\n-1.253735 5.002711 -2.542841\n0.019428 0.024898 6.540993\nMg Si P\n2 2 4\ndirect\n0.500000 0.5... | Mg2 Si2 P4
1.0
5.157419 0.000000 -2.542841
-1.253735 5.002711 -2.542841
0.019428 0.024898 6.540993
Mg Si P
2 2 4
direct
0.500000 0.500000 0.000000 Mg
0.750000 0.250000 0.500000 Mg
0.000000 0.000000 0.000000 Si
0.250000 0.750000 0.500000 Si
0.125000 0.667579 0.750000 P
0.917579 0.875000 0.250000 P
0.332421 0.375000 0.25... | 0.123405 | -0.908667 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.15168 0. 0. ]
[ 0. 0. 0. 0. -0.15168 0. ]
[ 0. 0. 0. 0. 0. -0.33787]] |
mp-761325 | Li2MnSiO4 | 8 | -42m | 121 | 87.294876 | Full Formula (Li2 Mn1 Si1 O4)
Reduced Formula: Li2MnSiO4
abc : 4.513644 5.342874 4.513644
angles: 65.013892 90.000000 114.986108
Sites (8)
# SP a b c
--- ---- ------- -------- -------
0 Li 0.25 0.5 0.25
1 Li 0.75 0.5 0.75
2 Mn 0 0 ... | #generated using pymatgen
data_Li2MnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51364445
_cell_length_b 5.34287339
_cell_length_c 4.51364445
_cell_angle_alpha 65.01389200
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.98610800
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-761325', u'point_group': u'-42m', u'volume': 87.29487585767204, u'kpoint_density': 2000, u'formula': u'Li2MnSiO4', u'poscar': u'Li2 Mn1 Si1 O4\n1.0\n0.000000 4.513644 0.000000\n2.256822 -2.256822 4.284835\n4.513644 0.000000 0.000000\nLi Mn Si O\n2 1 1 4\ndirect\n... | Li2 Mn1 Si1 O4
1.0
0.000000 4.513644 0.000000
2.256822 -2.256822 4.284835
4.513644 0.000000 0.000000
Li Mn Si O
2 1 1 4
direct
0.250000 0.500000 0.250000 Li
0.750000 0.500000 0.750000 Li
0.000000 0.000000 0.000000 Mn
0.500000 0.000000 0.500000 Si
0.403600 0.227781 0.175820 O
0.824180 0.227781 0.596400 O
0.596400 0.7722... | 0.286851 | -0.542344 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.375925 0. 0. ]
[0. 0. 0. 0. 0.375925 0. ]
[0. 0. 0. 0. 0. 0.73867 ]] |
mp-758604 | LiAgF2 | 8 | -42m | 122 | 113.524705 | Full Formula (Li2 Ag2 F4)
Reduced Formula: LiAgF2
abc : 5.162403 5.609892 5.162403
angles: 62.605396 90.000000 62.605394
Sites (8)
# SP a b c
--- ---- -------- ---- --------
0 Li 0 0 0
1 Li 0.25 0.5 0.75
2 Ag 0.5 0 0.5
3 Ag 0.7... | #generated using pymatgen
data_LiAgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16240322
_cell_length_b 5.60989129
_cell_length_c 5.16240284
_cell_angle_alpha 62.60539342
_cell_angle_beta 90.00000000
_cell_angle_gamma 62.60539695
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-758604', u'point_group': u'-42m', u'volume': 113.5247044701699, u'kpoint_density': 2000, u'formula': u'LiAgF2', u'poscar': u'Li2 Ag2 F4\n1.0\n5.162403 0.000000 0.000000\n2.581202 4.980786 0.007183\n0.000000 2.668949 4.418950\nLi Ag F\n2 2 4\ndirect\n0.000000 0.00... | Li2 Ag2 F4
1.0
5.162403 0.000000 0.000000
2.581202 4.980786 0.007183
0.000000 2.668949 4.418950
Li Ag F
2 2 4
direct
0.000000 0.000000 0.000000 Li
0.250000 0.500000 0.750000 Li
0.500000 0.000000 0.500000 Ag
0.750000 0.500000 0.250000 Ag
0.125000 0.250000 0.044497 F
0.294497 0.750000 0.875000 F
0.625000 0.250000 0.70550... | 0.501121 | -0.300057 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.66333 0. 0. ]
[ 0. 0. 0. 0. -0.66333 0. ]
[ 0. 0. 0. 0. 0. -1.27724]] |
mp-765904 | Li2FeSiO4 | 8 | -42m | 121 | 86.534684 | Full Formula (Li2 Fe1 Si1 O4)
Reduced Formula: Li2FeSiO4
abc : 4.468856 5.362927 4.468856
angles: 65.377151 90.000000 114.622849
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.25 0.5 0.25
1 Li 0.75 0.5 0.75
2 Fe 0 ... | #generated using pymatgen
data_Li2FeSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46885582
_cell_length_b 5.36292730
_cell_length_c 4.46885582
_cell_angle_alpha 65.37715226
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.62284774
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-765904', u'point_group': u'-42m', u'volume': 86.53468406317434, u'kpoint_density': 2000, u'formula': u'Li2FeSiO4', u'poscar': u'Li2 Fe1 Si1 O4\n1.0\n0.000000 4.468856 0.000000\n2.234428 -2.234428 4.333088\n4.468856 0.000000 0.000000\nLi Fe Si O\n2 1 1 4\ndirect\n... | Li2 Fe1 Si1 O4
1.0
0.000000 4.468856 0.000000
2.234428 -2.234428 4.333088
4.468856 0.000000 0.000000
Li Fe Si O
2 1 1 4
direct
0.250000 0.500000 0.250000 Li
0.750000 0.500000 0.750000 Li
0.000000 0.000000 0.000000 Fe
0.500000 0.000000 0.500000 Si
0.397235 0.221724 0.175510 O
0.824490 0.221724 0.602765 O
0.602765 0.7782... | 0.237345 | -0.62462 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.335295 0. 0. ]
[0. 0. 0. 0. 0.335295 0. ]
[0. 0. 0. 0. 0. 0.56269 ]] |
mp-764642 | Li2CoSiO4 | 8 | -42m | 121 | 83.726491 | Full Formula (Li2 Co1 Si1 O4)
Reduced Formula: Li2CoSiO4
abc : 4.367466 4.365708 11.966329
angles: 24.188112 79.438334 89.935744
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.750982 0.261035 0.496092
1 Li 0.250352 0.761773 0.495763
2 Co ... | #generated using pymatgen
data_Li2CoSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36746571
_cell_length_b 4.36570836
_cell_length_c 11.96632928
_cell_angle_alpha 24.18811457
_cell_angle_beta 79.43833560
_cell_angle_gamma 89.93574258
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-764642', u'point_group': u'-42m', u'volume': 83.72649099729853, u'kpoint_density': 2000, u'formula': u'Li2CoSiO4', u'poscar': u'Li2 Co1 Si1 O4\n1.0\n-4.367428 0.002590 -0.017971\n-0.009460 4.025606 1.689324\n-2.187074 11.763611 0.164927\nLi Co Si O\n2 1 1 4\ndire... | Li2 Co1 Si1 O4
1.0
-4.367428 0.002590 -0.017971
-0.009460 4.025606 1.689324
-2.187074 11.763611 0.164927
Li Co Si O
2 1 1 4
direct
0.750982 0.261035 0.496092 Li
0.250352 0.761773 0.495763 Li
0.500248 0.509721 0.995731 Co
0.000109 0.008278 0.996702 Si
0.894473 0.350052 0.773358 O
0.673058 0.668845 0.219202 O
0.327870 0.... | 0.241234 | -0.617561 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.40178 0. 0. ]
[ 0. 0. 0. 0. -0.40178 0. ]
[ 0. 0. 0. 0. 0. -0.44993]] |
mp-22909 | ZnCl2 | 6 | -42m | 122 | 164.305909 | Full Formula (Zn2 Cl4)
Reduced Formula: ZnCl2
abc : 5.648128 5.648128 6.517490
angles: 115.677523 115.677520 89.999998
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Cl 0.352427 0.375 0.25
1 Cl 0.125 0.647573 0.75
2 Cl 0.625 0.102427 0.75
... | #generated using pymatgen
data_ZnCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64812874
_cell_length_b 5.64812874
_cell_length_c 6.51748968
_cell_angle_alpha 115.67752155
_cell_angle_beta 115.67752155
_cell_angle_gamma 89.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 6, u'space_group': 122, u'material_id': u'mp-22909', u'point_group': u'-42m', u'volume': 164.30590896436425, u'kpoint_density': 2000, u'formula': u'ZnCl2', u'poscar': u'Zn2 Cl4\n1.0\n5.126265 0.000000 -2.371236\n-1.096853 5.007545 -2.371236\n-0.097651 -0.121356 6.515628\nCl Zn\n4 2\ndirect\n0.352427 0.37500... | Zn2 Cl4
1.0
5.126265 0.000000 -2.371236
-1.096853 5.007545 -2.371236
-0.097651 -0.121356 6.515628
Cl Zn
4 2
direct
0.352427 0.375000 0.250000 Cl
0.125000 0.647573 0.750000 Cl
0.625000 0.102427 0.750000 Cl
0.897573 0.875000 0.250000 Cl
0.000000 0.000000 0.000000 Zn
0.250000 0.750000 0.500000 Zn
| 0.030575 | -1.514634 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.023905 0. 0. ]
[ 0. 0. 0. 0. -0.023905 0. ]
[ 0. 0. 0. 0. 0. -0.11106 ]] |
mp-7582 | GeS2 | 6 | -42m | 122 | 152.309958 | Full Formula (Ge2 S4)
Reduced Formula: GeS2
abc : 5.785453 5.785453 6.119009
angles: 118.212590 118.212583 89.999993
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 S 0.901169 0.875 0.25
1 S 0.625 0.098831 0.75
2 S 0.348831 0.375 0.25
3 ... | #generated using pymatgen
data_GeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78545229
_cell_length_b 5.78545228
_cell_length_c 6.11900804
_cell_angle_alpha 118.21258270
_cell_angle_beta 118.21258265
_cell_angle_gamma 90.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | {u'nsites': 6, u'space_group': 122, u'material_id': u'mp-7582', u'point_group': u'-42m', u'volume': 152.30995796108132, u'kpoint_density': 2000, u'formula': u'GeS2', u'poscar': u'Ge2 S4\n1.0\n5.145330 0.000000 -2.645192\n-1.359881 4.962373 -2.645192\n-0.108187 -0.141824 6.116408\nS Ge\n4 2\ndirect\n0.901169 0.875000 0.... | Ge2 S4
1.0
5.145330 0.000000 -2.645192
-1.359881 4.962373 -2.645192
-0.108187 -0.141824 6.116408
S Ge
4 2
direct
0.901169 0.875000 0.250000 S
0.625000 0.098831 0.750000 S
0.348831 0.375000 0.250000 S
0.125000 0.651169 0.750000 S
0.250000 0.750000 0.500000 Ge
0.000000 0.000000 0.000000 Ge
| 0.000581 | -3.235824 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.05913 0. 0. ]
[ 0. 0. 0. 0. 0.05913 0. ]
[ 0. 0. 0. 0. 0. -0.12128]] |
mp-568661 | Cd(InSe2)2 | 7 | -42m | 121 | 210.874113 | Full Formula (Cd1 In2 Se4)
Reduced Formula: Cd(InSe2)2
abc : 5.888393 5.888393 7.370512
angles: 113.544187 113.544183 90.000007
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.5 0.5 0
1 In 0.25 0.75 0.5
2 In 0.75 0.25... | #generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88839330
_cell_length_b 5.88839331
_cell_length_c 7.37051224
_cell_angle_alpha 113.54418095
_cell_angle_beta 113.54418103
_cell_angle_gamma 90.00000648
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 121, u'material_id': u'mp-568661', u'point_group': u'-42m', u'volume': 210.87411283204892, u'kpoint_density': 2000, u'formula': u'Cd(InSe2)2', u'poscar': u'Cd1 In2 Se4\n1.0\n5.377296 0.000000 -2.399554\n-1.070773 5.269607 -2.399554\n0.064653 0.079111 7.369804\nCd In Se\n1 2 4\ndirect\n0.5... | Cd1 In2 Se4
1.0
5.377296 0.000000 -2.399554
-1.070773 5.269607 -2.399554
0.064653 0.079111 7.369804
Cd In Se
1 2 4
direct
0.500000 0.500000 0.000000 Cd
0.250000 0.750000 0.500000 In
0.750000 0.250000 0.500000 In
0.342307 0.342307 0.234714 Se
0.657693 0.107593 0.765286 Se
0.892407 0.892407 0.234714 Se
0.107593 0.657693 ... | 0.091564 | -1.038275 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.15826 0. 0. ]
[ 0. 0. 0. 0. -0.15826 0. ]
[ 0. 0. 0. 0. 0. -0.15926]] |
mp-568598 | Cu2HgI4 | 7 | -42m | 111 | 243.75134 | Full Formula (Cu2 Hg1 I4)
Reduced Formula: Cu2HgI4
abc : 6.152287 6.152287 6.439822
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0 0.5 0.5
1 Cu 0.5 0 0.5
2 Hg 0 0 ... | #generated using pymatgen
data_Cu2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15228694
_cell_length_b 6.15228694
_cell_length_c 6.43982174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 111, u'material_id': u'mp-568598', u'point_group': u'-42m', u'volume': 243.75133951896657, u'kpoint_density': 2000, u'formula': u'Cu2HgI4', u'poscar': u'Cu2 Hg1 I4\n1.0\n6.152287 0.000000 0.000000\n0.000000 6.152287 0.000000\n0.000000 0.000000 6.439822\nCu Hg I\n2 1 4\ndirect\n0.000000 0.... | Cu2 Hg1 I4
1.0
6.152287 0.000000 0.000000
0.000000 6.152287 0.000000
0.000000 0.000000 6.439822
Cu Hg I
2 1 4
direct
0.000000 0.500000 0.500000 Cu
0.500000 0.000000 0.500000 Cu
0.000000 0.000000 0.000000 Hg
0.263776 0.263776 0.271185 I
0.736224 0.736224 0.271185 I
0.263776 0.736224 0.728815 I
0.736224 0.263776 0.728815... | 0.085792 | -1.066553 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.143665 0. 0. ]
[ 0. 0. 0. 0. -0.143665 0. ]
[ 0. 0. 0. 0. 0. -0.15846 ]] |
mp-570256 | Ag2HgI4 | 7 | -42m | 111 | 280.266691 | Full Formula (Ag2 Hg1 I4)
Reduced Formula: Ag2HgI4
abc : 6.566390 6.566390 6.500072
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0 0.5 0.5
1 Ag 0.5 0 0.5
2 Hg 0 0 ... | #generated using pymatgen
data_Ag2HgI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56638990
_cell_length_b 6.56638990
_cell_length_c 6.50007177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 111, u'material_id': u'mp-570256', u'point_group': u'-42m', u'volume': 280.26669061361844, u'kpoint_density': 2000, u'formula': u'Ag2HgI4', u'poscar': u'Ag2 Hg1 I4\n1.0\n6.566390 0.000000 0.000000\n0.000000 6.566390 0.000000\n0.000000 0.000000 6.500072\nAg Hg I\n2 1 4\ndirect\n0.000000 0.... | Ag2 Hg1 I4
1.0
6.566390 0.000000 0.000000
0.000000 6.566390 0.000000
0.000000 0.000000 6.500072
Ag Hg I
2 1 4
direct
0.000000 0.500000 0.500000 Ag
0.500000 0.000000 0.500000 Ag
0.000000 0.000000 0.000000 Hg
0.739365 0.739365 0.240397 I
0.260635 0.739365 0.759603 I
0.260635 0.260635 0.240397 I
0.739365 0.260635 0.759603... | 0.104115 | -0.982487 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.16737 0. 0. ]
[ 0. 0. 0. 0. -0.16737 0. ]
[ 0. 0. 0. 0. 0. -0.20626]] |
mp-568032 | Cd(InSe2)2 | 7 | -42m | 111 | 212.493136 | Full Formula (Cd1 In2 Se4)
Reduced Formula: Cd(InSe2)2
abc : 5.912075 5.912075 6.079460
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0 0 0
1 In 0.5 0 0.5
2 In 0 0.5 ... | #generated using pymatgen
data_Cd(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91207510
_cell_length_b 5.91207510
_cell_length_c 6.07946023
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 7, u'space_group': 111, u'material_id': u'mp-568032', u'point_group': u'-42m', u'volume': 212.49313610511507, u'kpoint_density': 2000, u'formula': u'Cd(InSe2)2', u'poscar': u'Cd1 In2 Se4\n1.0\n5.912075 0.000000 0.000000\n0.000000 5.912075 0.000000\n0.000000 0.000000 6.079460\nCd In Se\n1 2 4\ndirect\n0.0000... | Cd1 In2 Se4
1.0
5.912075 0.000000 0.000000
0.000000 5.912075 0.000000
0.000000 0.000000 6.079460
Cd In Se
1 2 4
direct
0.000000 0.000000 0.000000 Cd
0.500000 0.000000 0.500000 In
0.000000 0.500000 0.500000 In
0.726931 0.273069 0.765523 Se
0.273069 0.273069 0.234477 Se
0.273069 0.726931 0.765523 Se
0.726931 0.726931 0.2... | 0.097643 | -1.010359 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.17379 0. 0. ]
[ 0. 0. 0. 0. -0.17379 0. ]
[ 0. 0. 0. 0. 0. -0.15979]] |
mp-8976 | Cu2WS4 | 7 | -42m | 111 | 169.623776 | Full Formula (Cu2 W1 S4)
Reduced Formula: Cu2WS4
abc : 5.698991 5.455623 5.455623
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 S 0.228366 0.762647 0.762647
1 S 0.771634 0.762647 0.237353
2 S 0.771634... | #generated using pymatgen
data_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69899126
_cell_length_b 5.45562321
_cell_length_c 5.45562321
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | {u'nsites': 7, u'space_group': 111, u'material_id': u'mp-8976', u'point_group': u'-42m', u'volume': 169.62377631366041, u'kpoint_density': 2000, u'formula': u'Cu2WS4', u'poscar': u'Cu2 W1 S4\n1.0\n5.698991 0.000000 0.000000\n0.000000 5.455623 0.000000\n0.000000 0.000000 5.455623\nS Cu W\n4 2 1\ndirect\n0.228366 0.76264... | Cu2 W1 S4
1.0
5.698991 0.000000 0.000000
0.000000 5.455623 0.000000
0.000000 0.000000 5.455623
S Cu W
4 2 1
direct
0.228366 0.762647 0.762647 S
0.771634 0.762647 0.237353 S
0.771634 0.237353 0.762647 S
0.228366 0.237353 0.237353 S
0.000000 0.500000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.000000 0.000000 0.000000 W
| 0.008254 | -2.083336 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.0525 0. 0. ]
[ 0. 0. 0. 0. 0.0525 0. ]
[ 0. 0. 0. 0. 0. -0.06211]] |
mp-557373 | Cu2WS4 | 7 | -42m | 121 | 158.066786 | Full Formula (Cu2 W1 S4)
Reduced Formula: Cu2WS4
abc : 5.457019 5.457020 6.562334
angles: 114.568662 114.568666 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.5 0 0
1 Cu 0 0.5 0
2 W 0 0 0
... | #generated using pymatgen
data_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45701917
_cell_length_b 5.45701943
_cell_length_c 6.56233395
_cell_angle_alpha 114.56866025
_cell_angle_beta 114.56866177
_cell_angle_gamma 89.99999598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 121, u'material_id': u'mp-557373', u'point_group': u'-42m', u'volume': 158.06678605839983, u'kpoint_density': 2000, u'formula': u'Cu2WS4', u'poscar': u'Cu2 W1 S4\n1.0\n4.927991 0.000000 -2.343920\n-1.114848 4.800231 -2.343920\n0.098932 0.124542 6.560406\nCu W S\n2 1 4\ndirect\n0.500000 0.... | Cu2 W1 S4
1.0
4.927991 0.000000 -2.343920
-1.114848 4.800231 -2.343920
0.098932 0.124542 6.560406
Cu W S
2 1 4
direct
0.500000 0.000000 0.000000 Cu
0.000000 0.500000 0.000000 Cu
0.000000 0.000000 0.000000 W
0.885330 0.885330 0.245175 S
0.359845 0.359845 0.245175 S
0.114670 0.640155 0.754825 S
0.640155 0.114670 0.754825... | 0.028623 | -1.543285 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.09547 0. 0. ]
[ 0. 0. 0. 0. 0.09547 0. ]
[ 0. 0. 0. 0. 0. -0.04221]] |
mp-35539 | Zn2GeSe4 | 7 | -42m | 121 | 179.115136 | Full Formula (Zn2 Ge1 Se4)
Reduced Formula: Zn2GeSe4
abc : 8.166491 10.593283 6.746975
angles: 29.517726 52.757016 39.564125
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0.25001 0.499998 0.999986
1 Se 0.385184 0.500003 0.233406
2 Se 0.11... | #generated using pymatgen
data_Zn2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16649142
_cell_length_b 10.59328318
_cell_length_c 6.74697543
_cell_angle_alpha 29.51772744
_cell_angle_beta 52.75701898
_cell_angle_gamma 39.56412405
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 121, u'material_id': u'mp-35539', u'point_group': u'-42m', u'volume': 179.11513605474582, u'kpoint_density': 2000, u'formula': u'Zn2GeSe4', u'poscar': u'Zn2 Ge1 Se4\n1.0\n8.166491 0.000000 0.000000\n8.166491 6.743270 -0.233184\n4.083246 4.385558 3.100913\nGe Se Zn\n1 4 2\ndirect\n0.250010... | Zn2 Ge1 Se4
1.0
8.166491 0.000000 0.000000
8.166491 6.743270 -0.233184
4.083246 4.385558 3.100913
Ge Se Zn
1 4 2
direct
0.250010 0.499998 0.999986 Ge
0.385184 0.500003 0.233406 Se
0.114804 0.003756 0.262880 Se
0.881404 0.500003 0.233406 Se
0.618606 0.996191 0.270407 Se
0.000001 0.000025 0.999958 Zn
0.499992 0.000025 0.... | 0.008647 | -2.063135 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.01235 0. 0. ]
[ 0. 0. 0. 0. 0.01235 0. ]
[ 0. 0. 0. 0. 0. -0.06963]] |
mp-675748 | Zn2GeS4 | 7 | -42m | 121 | 152.733884 | Full Formula (Zn2 Ge1 S4)
Reduced Formula: Zn2GeS4
abc : 7.751073 10.057610 6.397805
angles: 29.535870 52.718972 39.455764
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.003209 0.997426 0.001556
1 Zn 0.500021 0.998122 0.005215
2 Ge 0.2498... | #generated using pymatgen
data_Zn2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75107293
_cell_length_b 10.05760939
_cell_length_c 6.39780411
_cell_angle_alpha 29.53586736
_cell_angle_beta 52.71896912
_cell_angle_gamma 39.45576182
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 7, u'space_group': 121, u'material_id': u'mp-675748', u'point_group': u'-42m', u'volume': 152.73388383003046, u'kpoint_density': 2000, u'formula': u'Zn2GeS4', u'poscar': u'Zn2 Ge1 S4\n1.0\n6.329002 0.014941 4.474666\n3.397364 3.882776 8.633509\n0.225550 0.004422 6.393826\nZn Ge S\n2 1 4\ndirect\n0.003209 0.... | Zn2 Ge1 S4
1.0
6.329002 0.014941 4.474666
3.397364 3.882776 8.633509
0.225550 0.004422 6.393826
Zn Ge S
2 1 4
direct
0.003209 0.997426 0.001556 Zn
0.500021 0.998122 0.005215 Zn
0.249852 0.500263 0.000592 Ge
0.119400 0.993737 0.274064 S
0.614473 0.007610 0.258535 S
0.381329 0.496391 0.238284 S
0.886642 0.499980 0.235348... | 0.041155 | -1.385577 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.03155 0. 0. ]
[ 0. 0. 0. 0. -0.03155 0. ]
[ 0. 0. 0. 0. 0. -0.15075]] |
mp-34169 | Zn(InSe2)2 | 7 | -42m | 121 | 199.141165 | Full Formula (Zn1 In2 Se4)
Reduced Formula: Zn(InSe2)2
abc : 5.880867 5.880867 7.100166
angles: 114.416201 114.416201 90.096177
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 In 0.249792 0.748437 0.50027
1 In 0.748437 0.249792 0.50027
2 Se 0.15... | #generated using pymatgen
data_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88086734
_cell_length_b 5.88086734
_cell_length_c 7.10016627
_cell_angle_alpha 114.41620111
_cell_angle_beta 114.41620111
_cell_angle_gamma 90.09617559
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 7, u'space_group': 121, u'material_id': u'mp-34169', u'point_group': u'-42m', u'volume': 199.14116510163882, u'kpoint_density': 2000, u'formula': u'Zn(InSe2)2', u'poscar': u'Zn1 In2 Se4\n1.0\n5.872375 -0.013426 -0.315644\n-0.013426 5.872375 -0.315644\n-2.619602 -2.619602 6.057040\nIn Se Zn\n2 4 1\ndirect\n0... | Zn1 In2 Se4
1.0
5.872375 -0.013426 -0.315644
-0.013426 5.872375 -0.315644
-2.619602 -2.619602 6.057040
In Se Zn
2 4 1
direct
0.249792 0.748437 0.500270 In
0.748437 0.249792 0.500270 In
0.151987 0.151987 0.781117 Se
0.368223 0.847337 0.217064 Se
0.632062 0.632062 0.783643 Se
0.847337 0.368223 0.217064 Se
0.002162 0.0021... | 0.084638 | -1.072435 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.14036 0. 0. ]
[0. 0. 0. 0. 0.14036 0. ]
[0. 0. 0. 0. 0. 0.15907]] |
mp-34467 | Zn(GaS2)2 | 7 | -42m | 121 | 149.273768 | Full Formula (Zn1 Ga2 S4)
Reduced Formula: Zn(GaS2)2
abc : 5.240495 5.240495 6.576717
angles: 113.455133 113.455133 90.014814
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.250328 0.749797 0.500022
1 Ga 0.749797 0.250328 0.500022
2 S 0.14... | #generated using pymatgen
data_Zn(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24049506
_cell_length_b 5.24049506
_cell_length_c 6.57671627
_cell_angle_alpha 113.45513138
_cell_angle_beta 113.45513138
_cell_angle_gamma 90.01480480
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 7, u'space_group': 121, u'material_id': u'mp-34467', u'point_group': u'-42m', u'volume': 149.27376762706558, u'kpoint_density': 2000, u'formula': u'Zn(GaS2)2', u'poscar': u'Zn1 Ga2 S4\n1.0\n5.233475 -0.007697 -0.271042\n-0.007697 5.233475 -0.271042\n-2.329896 -2.329896 5.691781\nGa S Zn\n2 4 1\ndirect\n0.25... | Zn1 Ga2 S4
1.0
5.233475 -0.007697 -0.271042
-0.007697 5.233475 -0.271042
-2.329896 -2.329896 5.691781
Ga S Zn
2 4 1
direct
0.250328 0.749797 0.500022 Ga
0.749797 0.250328 0.500022 Ga
0.140478 0.614886 0.755567 S
0.384777 0.384777 0.244182 S
0.614886 0.140478 0.755567 S
0.860113 0.860113 0.245062 S
0.999620 0.999620 0.9... | 0.044448 | -1.352148 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.080045 0. 0. ]
[ 0. 0. 0. 0. -0.080045 0. ]
[ 0. 0. 0. 0. 0. -0.07087 ]] |
mp-753195 | Li2WS4 | 7 | -42m | 121 | 193.856984 | Full Formula (Li2 W1 S4)
Reduced Formula: Li2WS4
abc : 6.082850 6.082850 6.778645
angles: 63.341149 63.341149 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- -------
0 Li 0.5 0 0
1 Li 0 0.5 0
2 W 0 0 0
... | #generated using pymatgen
data_Li2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08284958
_cell_length_b 6.08284958
_cell_length_c 6.77864539
_cell_angle_alpha 63.34114779
_cell_angle_beta 63.34114779
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | {u'nsites': 7, u'space_group': 121, u'material_id': u'mp-753195', u'point_group': u'-42m', u'volume': 193.85698441007042, u'kpoint_density': 2000, u'formula': u'Li2WS4', u'poscar': u'Li2 W1 S4\n1.0\n0.000000 6.082850 0.000000\n6.082850 0.000000 0.000000\n3.041424 3.041424 -5.239228\nLi W S\n2 1 4\ndirect\n0.500000 0.00... | Li2 W1 S4
1.0
0.000000 6.082850 0.000000
6.082850 0.000000 0.000000
3.041424 3.041424 -5.239228
Li W S
2 1 4
direct
0.500000 0.000000 0.000000 Li
0.000000 0.500000 0.000000 Li
0.000000 0.000000 0.000000 W
0.668606 0.093513 0.237880 S
0.331394 0.331394 0.762120 S
0.093513 0.668606 0.237880 S
0.906487 0.906487 0.762120 S... | 0.029214 | -1.534409 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.030775 0. 0. ]
[ 0. 0. 0. 0. -0.030775 0. ]
[ 0. 0. 0. 0. 0. -0.09025 ]] |
mp-867695 | Li2WS4 | 7 | -42m | 111 | 200.795675 | Full Formula (Li2 W1 S4)
Reduced Formula: Li2WS4
abc : 6.069813 6.069813 5.450090
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- ------- ------- --------
0 Li 0 0.5 0
1 Li 0.5 0 0
2 W 0 0 0
3 S ... | #generated using pymatgen
data_Li2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06981316
_cell_length_b 6.06981316
_cell_length_c 5.45009043
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | {u'nsites': 7, u'space_group': 111, u'material_id': u'mp-867695', u'point_group': u'-42m', u'volume': 200.79567497452848, u'kpoint_density': 2000, u'formula': u'Li2WS4', u'poscar': u'Li2 W1 S4\n1.0\n6.069813 0.000000 0.000000\n0.000000 6.069813 0.000000\n0.000000 0.000000 5.450090\nLi W S\n2 1 4\ndirect\n0.000000 0.500... | Li2 W1 S4
1.0
6.069813 0.000000 0.000000
0.000000 6.069813 0.000000
0.000000 0.000000 5.450090
Li W S
2 1 4
direct
0.000000 0.500000 0.000000 Li
0.500000 0.000000 0.000000 Li
0.000000 0.000000 0.000000 W
0.213120 0.213120 0.229845 S
0.213120 0.786880 0.770155 S
0.786880 0.213120 0.770155 S
0.786880 0.786880 0.229845 S
| 0.008397 | -2.075876 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.00474 0. 0. ]
[ 0. 0. 0. 0. -0.00474 0. ]
[ 0. 0. 0. 0. 0. 0.05311]] |
mp-4586 | LiAlTe2 | 8 | -42m | 122 | 245.831012 | Full Formula (Li2 Al2 Te4)
Reduced Formula: LiAlTe2
abc : 6.421377 6.421377 7.494037
angles: 115.368124 115.368124 89.999998
Sites (8)
# SP a b c
--- ---- ------- ------- ----
0 Li 0.75 0.25 0.5
1 Li 0.5 0.5 0
2 Al 0.25 0.75 0.5
3 Al ... | #generated using pymatgen
data_LiAlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42137699
_cell_length_b 6.42137699
_cell_length_c 7.49403631
_cell_angle_alpha 115.36812192
_cell_angle_beta 115.36812189
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-4586', u'point_group': u'-42m', u'volume': 245.8310117266908, u'kpoint_density': 2000, u'formula': u'LiAlTe2', u'poscar': u'Li2 Al2 Te4\n1.0\n5.805906 0.000000 -2.743271\n-1.296186 5.659368 -2.743271\n-0.010148 -0.012735 7.494019\nLi Al Te\n2 2 4\ndirect\n0.75000... | Li2 Al2 Te4
1.0
5.805906 0.000000 -2.743271
-1.296186 5.659368 -2.743271
-0.010148 -0.012735 7.494019
Li Al Te
2 2 4
direct
0.750000 0.250000 0.500000 Li
0.500000 0.500000 0.000000 Li
0.250000 0.750000 0.500000 Al
0.000000 0.000000 0.000000 Al
0.892860 0.875000 0.250000 Te
0.625000 0.107140 0.750000 Te
0.125000 0.64286... | 0.027734 | -1.556987 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.039045 0. 0. ]
[ 0. 0. 0. 0. -0.039045 0. ]
[ 0. 0. 0. 0. 0. -0.06602 ]] |
mp-12902 | ErAgTe2 | 8 | -42m | 113 | 236.163258 | Full Formula (Er2 Ag2 Te4)
Reduced Formula: ErAgTe2
abc : 4.704791 7.084937 7.084937
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0 0 0
1 Ag 0 0.5 0.5
2 Te 0.291008 0.20149... | #generated using pymatgen
data_ErAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70479134
_cell_length_b 7.08493682
_cell_length_c 7.08493682
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 113, u'material_id': u'mp-12902', u'point_group': u'-42m', u'volume': 236.16325747649378, u'kpoint_density': 2000, u'formula': u'ErAgTe2', u'poscar': u'Er2 Ag2 Te4\n1.0\n4.704791 0.000000 0.000000\n0.000000 7.084937 0.000000\n0.000000 0.000000 7.084937\nAg Te Er\n2 4 2\ndirect\n0.000000 0... | Er2 Ag2 Te4
1.0
4.704791 0.000000 0.000000
0.000000 7.084937 0.000000
0.000000 0.000000 7.084937
Ag Te Er
2 4 2
direct
0.000000 0.000000 0.000000 Ag
0.000000 0.500000 0.500000 Ag
0.291008 0.201495 0.701495 Te
0.708992 0.701495 0.798505 Te
0.291008 0.798505 0.298505 Te
0.708992 0.298505 0.201495 Te
0.192079 0.500000 0.0... | 0.166425 | -0.778781 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.10114 0. 0. ]
[ 0. 0. 0. 0. -0.10114 0. ]
[ 0. 0. 0. 0. 0. -0.66249]] |
mp-12903 | YAgTe2 | 8 | -42m | 113 | 241.036356 | Full Formula (Y2 Ag2 Te4)
Reduced Formula: YAgTe2
abc : 4.745537 7.126866 7.126866
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.805032 0 0.5
1 Y 0.194968 0.5 0
2 Ag 0 0 ... | #generated using pymatgen
data_YAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74553686
_cell_length_b 7.12686612
_cell_length_c 7.12686612
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | {u'nsites': 8, u'space_group': 113, u'material_id': u'mp-12903', u'point_group': u'-42m', u'volume': 241.0363554970572, u'kpoint_density': 2000, u'formula': u'YAgTe2', u'poscar': u'Y2 Ag2 Te4\n1.0\n4.745537 0.000000 0.000000\n0.000000 7.126866 0.000000\n0.000000 0.000000 7.126866\nY Ag Te\n2 2 4\ndirect\n0.805032 0.000... | Y2 Ag2 Te4
1.0
4.745537 0.000000 0.000000
0.000000 7.126866 0.000000
0.000000 0.000000 7.126866
Y Ag Te
2 2 4
direct
0.805032 0.000000 0.500000 Y
0.194968 0.500000 0.000000 Y
0.000000 0.000000 0.000000 Ag
0.000000 0.500000 0.500000 Ag
0.288330 0.798621 0.298621 Te
0.711670 0.298621 0.201379 Te
0.711670 0.701379 0.79862... | 0.18296 | -0.737644 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.13606 0. 0. ]
[ 0. 0. 0. 0. -0.13606 0. ]
[ 0. 0. 0. 0. 0. -0.67857]] |
mp-3551 | TbAgTe2 | 8 | -42m | 113 | 242.042667 | Full Formula (Tb2 Ag2 Te4)
Reduced Formula: TbAgTe2
abc : 4.756905 7.133189 7.133189
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- ------- -------
0 Ag 0 0 0
1 Ag 0 0.5 0.5
2 Te 0.290142 0.20192 0.70... | #generated using pymatgen
data_TbAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75690459
_cell_length_b 7.13318921
_cell_length_c 7.13318921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 113, u'material_id': u'mp-3551', u'point_group': u'-42m', u'volume': 242.04266648135842, u'kpoint_density': 2000, u'formula': u'TbAgTe2', u'poscar': u'Tb2 Ag2 Te4\n1.0\n4.756905 0.000000 0.000000\n0.000000 7.133189 0.000000\n0.000000 0.000000 7.133189\nAg Te Tb\n2 4 2\ndirect\n0.000000 0.... | Tb2 Ag2 Te4
1.0
4.756905 0.000000 0.000000
0.000000 7.133189 0.000000
0.000000 0.000000 7.133189
Ag Te Tb
2 4 2
direct
0.000000 0.000000 0.000000 Ag
0.000000 0.500000 0.500000 Ag
0.290142 0.201920 0.701920 Te
0.709858 0.701920 0.798080 Te
0.290142 0.798080 0.298080 Te
0.709858 0.298080 0.201920 Te
0.190688 0.500000 0.0... | 0.191203 | -0.718505 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.12781 0. 0. ]
[ 0. 0. 0. 0. -0.12781 0. ]
[ 0. 0. 0. 0. 0. -0.7379 ]] |
mp-4024 | DyAgTe2 | 8 | -42m | 113 | 239.85864 | Full Formula (Dy2 Ag2 Te4)
Reduced Formula: DyAgTe2
abc : 4.737491 7.115468 7.115468
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0 0 0
1 Ag 0 0.5 0.5
2 Te 0.290634 0.20181... | #generated using pymatgen
data_DyAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73749148
_cell_length_b 7.11546788
_cell_length_c 7.11546788
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 113, u'material_id': u'mp-4024', u'point_group': u'-42m', u'volume': 239.85864006273468, u'kpoint_density': 2000, u'formula': u'DyAgTe2', u'poscar': u'Dy2 Ag2 Te4\n1.0\n4.737491 0.000000 0.000000\n0.000000 7.115468 0.000000\n0.000000 0.000000 7.115468\nAg Te Dy\n2 4 2\ndirect\n0.000000 0.... | Dy2 Ag2 Te4
1.0
4.737491 0.000000 0.000000
0.000000 7.115468 0.000000
0.000000 0.000000 7.115468
Ag Te Dy
2 4 2
direct
0.000000 0.000000 0.000000 Ag
0.000000 0.500000 0.500000 Ag
0.290634 0.201811 0.701811 Te
0.709366 0.701811 0.798189 Te
0.290634 0.798189 0.298189 Te
0.709366 0.298189 0.201811 Te
0.190995 0.500000 0.0... | 0.18496 | -0.732922 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.12388 0. 0. ]
[ 0. 0. 0. 0. -0.12388 0. ]
[ 0. 0. 0. 0. 0. -0.71332]] |
mp-12954 | CuBS2 | 8 | -42m | 122 | 113.79511 | Full Formula (Cu2 B2 S4)
Reduced Formula: CuBS2
abc : 5.012119 5.012118 5.751516
angles: 115.831212 115.831213 89.999997
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 B 0.5 0.5 0
1 B 0.75 0.25 0.5
2 S 0.820132 0.875 0.25
3 ... | #generated using pymatgen
data_CuBS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01211842
_cell_length_b 5.01211843
_cell_length_c 5.75151592
_cell_angle_alpha 115.83121369
_cell_angle_beta 115.83121376
_cell_angle_gamma 89.99999994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-12954', u'point_group': u'-42m', u'volume': 113.79510977992868, u'kpoint_density': 2000, u'formula': u'CuBS2', u'poscar': u'Cu2 B2 S4\n1.0\n4.498881 0.000000 -2.209390\n-1.085026 4.366079 -2.209390\n0.032484 0.041545 5.751274\nB S Cu\n2 4 2\ndirect\n0.500000 0.50... | Cu2 B2 S4
1.0
4.498881 0.000000 -2.209390
-1.085026 4.366079 -2.209390
0.032484 0.041545 5.751274
B S Cu
2 4 2
direct
0.500000 0.500000 0.000000 B
0.750000 0.250000 0.500000 B
0.820132 0.875000 0.250000 S
0.625000 0.179868 0.750000 S
0.429868 0.375000 0.250000 S
0.125000 0.570132 0.750000 S
0.250000 0.750000 0.500000 C... | 0.002483 | -2.605023 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.0245 0. 0. ]
[ 0. 0. 0. 0. -0.0245 0. ]
[ 0. 0. 0. 0. 0. 0.0619]] |
mp-5782 | AlAgS2 | 8 | -42m | 122 | 173.815308 | Full Formula (Al2 Ag2 S4)
Reduced Formula: AlAgS2
abc : 5.756107 5.756108 6.639815
angles: 115.686952 115.686952 90.000005
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Al 0.5 0.5 0
1 Al 0.75 0.25 0.5
2 S 0.830167 0.875 0.25
... | #generated using pymatgen
data_AlAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75610780
_cell_length_b 5.75610780
_cell_length_c 6.63981513
_cell_angle_alpha 115.68695518
_cell_angle_beta 115.68695522
_cell_angle_gamma 90.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-5782', u'point_group': u'-42m', u'volume': 173.81530770430223, u'kpoint_density': 2000, u'formula': u'AlAgS2', u'poscar': u'Al2 Ag2 S4\n1.0\n5.178494 0.000000 -2.513160\n-1.219655 5.032817 -2.513160\n0.023224 0.029524 6.639709\nAl S Ag\n2 4 2\ndirect\n0.500000 0.... | Al2 Ag2 S4
1.0
5.178494 0.000000 -2.513160
-1.219655 5.032817 -2.513160
0.023224 0.029524 6.639709
Al S Ag
2 4 2
direct
0.500000 0.500000 0.000000 Al
0.750000 0.250000 0.500000 Al
0.830167 0.875000 0.250000 S
0.625000 0.169833 0.750000 S
0.419833 0.375000 0.250000 S
0.125000 0.580167 0.750000 S
0.250000 0.750000 0.5000... | 0.135317 | -0.868648 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.29809 0. 0. ]
[ 0. 0. 0. 0. -0.29809 0. ]
[ 0. 0. 0. 0. 0. -0.10695]] |
mp-4979 | AlCuS2 | 8 | -42m | 122 | 149.485099 | Full Formula (Al2 Cu2 S4)
Reduced Formula: AlCuS2
abc : 5.326841 5.326840 6.476193
angles: 114.284222 114.284218 89.999994
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Al 0.5 0.5 0
1 Al 0.75 0.25 0.5
2 S 0.868284 0.875 0.25
... | #generated using pymatgen
data_AlCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32684055
_cell_length_b 5.32684055
_cell_length_c 6.47619237
_cell_angle_alpha 114.28421829
_cell_angle_beta 114.28421825
_cell_angle_gamma 90.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-4979', u'point_group': u'-42m', u'volume': 149.4850986703389, u'kpoint_density': 2000, u'formula': u'AlCuS2', u'poscar': u'Al2 Cu2 S4\n1.0\n4.848893 0.000000 -2.205328\n-1.003006 4.744021 -2.205328\n0.019458 0.024002 6.476119\nAl S Cu\n2 4 2\ndirect\n0.500000 0.5... | Al2 Cu2 S4
1.0
4.848893 0.000000 -2.205328
-1.003006 4.744021 -2.205328
0.019458 0.024002 6.476119
Al S Cu
2 4 2
direct
0.500000 0.500000 0.000000 Al
0.750000 0.250000 0.500000 Al
0.868284 0.875000 0.250000 S
0.625000 0.131716 0.750000 S
0.381716 0.375000 0.250000 S
0.125000 0.618284 0.750000 S
0.250000 0.750000 0.5000... | 0.07648 | -1.116452 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.130005 0. 0. ]
[ 0. 0. 0. 0. -0.130005 0. ]
[ 0. 0. 0. 0. 0. -0.13739 ]] |
mp-14091 | AlAgSe2 | 8 | -42m | 122 | 202.942162 | Full Formula (Al2 Ag2 Se4)
Reduced Formula: AlAgSe2
abc : 6.042716 6.042716 7.010496
angles: 115.529533 115.529537 90.000007
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Al 0.5 0.5 0
1 Al 0.75 0.25 0.5
2 Se 0.838875 0.875 0.25
... | #generated using pymatgen
data_AlAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04271644
_cell_length_b 6.04271644
_cell_length_c 7.01049602
_cell_angle_alpha 115.52953987
_cell_angle_beta 115.52953983
_cell_angle_gamma 90.00000004
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-14091', u'point_group': u'-42m', u'volume': 202.9421621734153, u'kpoint_density': 2000, u'formula': u'AlAgSe2', u'poscar': u'Al2 Ag2 Se4\n1.0\n5.437779 0.000000 -2.635332\n-1.277172 5.285667 -2.635332\n0.039905 0.050696 7.010199\nAl Se Ag\n2 4 2\ndirect\n0.500000... | Al2 Ag2 Se4
1.0
5.437779 0.000000 -2.635332
-1.277172 5.285667 -2.635332
0.039905 0.050696 7.010199
Al Se Ag
2 4 2
direct
0.500000 0.500000 0.000000 Al
0.750000 0.250000 0.500000 Al
0.838875 0.875000 0.250000 Se
0.625000 0.161125 0.750000 Se
0.411125 0.375000 0.250000 Se
0.125000 0.588875 0.750000 Se
0.250000 0.750000 ... | 0.095551 | -1.019765 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.236835 0. 0. ]
[ 0. 0. 0. 0. -0.236835 0. ]
[ 0. 0. 0. 0. 0. -0.02283 ]] |
mp-5342 | GaAgS2 | 8 | -42m | 122 | 177.685379 | Full Formula (Ga2 Ag2 S4)
Reduced Formula: GaAgS2
abc : 5.786672 5.786673 6.700737
angles: 115.581449 115.581455 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 S 0.837512 0.875 0.25
1 S 0.625 0.162488 0.75
2 S 0.412488 0.375 0.2... | #generated using pymatgen
data_GaAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78667280
_cell_length_b 5.78667280
_cell_length_c 6.70073693
_cell_angle_alpha 115.58145065
_cell_angle_beta 115.58145073
_cell_angle_gamma 90.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-5342', u'point_group': u'-42m', u'volume': 177.68537908135505, u'kpoint_density': 2000, u'formula': u'GaAgS2', u'poscar': u'Ga2 Ag2 S4\n1.0\n5.231135 0.000000 -2.474026\n-1.170072 5.098599 -2.474026\n-0.031632 -0.039713 6.700545\nS Ga Ag\n4 2 2\ndirect\n0.837512 ... | Ga2 Ag2 S4
1.0
5.231135 0.000000 -2.474026
-1.170072 5.098599 -2.474026
-0.031632 -0.039713 6.700545
S Ga Ag
4 2 2
direct
0.837512 0.875000 0.250000 S
0.625000 0.162488 0.750000 S
0.412488 0.375000 0.250000 S
0.125000 0.587512 0.750000 S
0.500000 0.500000 0.000000 Ga
0.750000 0.250000 0.500000 Ga
0.250000 0.750000 0.50... | 0.10456 | -0.980634 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.253555 0. 0. ]
[ 0. 0. 0. 0. -0.253555 0. ]
[ 0. 0. 0. 0. 0. -0.0362 ]] |
mp-19412 | VAg3O4 | 8 | -42m | 121 | 127.971321 | Full Formula (V1 Ag3 O4)
Reduced Formula: VAg3O4
abc : 5.067088 5.067087 6.138403
angles: 114.376868 114.376871 89.999995
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 O 0.099188 0.697473 0.796661
1 O 0.900812 0.900812 0.203339
2 O 0.302527... | #generated using pymatgen
data_VAg3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06708750
_cell_length_b 5.06708751
_cell_length_c 6.13840220
_cell_angle_alpha 114.37686515
_cell_angle_beta 114.37686521
_cell_angle_gamma 90.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-19412', u'point_group': u'-42m', u'volume': 127.97132129110959, u'kpoint_density': 2000, u'formula': u'VAg3O4', u'poscar': u'V1 Ag3 O4\n1.0\n4.606410 0.000000 -2.111010\n-0.967426 4.503676 -2.111010\n0.026103 0.032306 6.138262\nO V Ag\n4 1 3\ndirect\n0.099188 0.6... | V1 Ag3 O4
1.0
4.606410 0.000000 -2.111010
-0.967426 4.503676 -2.111010
0.026103 0.032306 6.138262
O V Ag
4 1 3
direct
0.099188 0.697473 0.796661 O
0.900812 0.900812 0.203339 O
0.302527 0.302527 0.203339 O
0.697473 0.099188 0.796661 O
0.000000 0.000000 0.000000 V
0.250000 0.750000 0.500000 Ag
0.500000 0.500000 0.000000 ... | 0.501544 | -0.299691 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -1.1953 0. 0. ]
[ 0. 0. 0. 0. -1.1953 0. ]
[ 0. 0. 0. 0. 0. -0.2155]] |
mp-510657 | VCu3O4 | 8 | -42m | 121 | 95.516019 | Full Formula (V1 Cu3 O4)
Reduced Formula: VCu3O4
abc : 4.596702 4.596705 5.567894
angles: 114.382223 114.382648 90.000037
Sites (8)
# SP a b c
--- ---- --------- --------- --------
0 O 0.111602 0.1116 0.771282
1 O 0.340311 0.888412 0.228713
2 O ... | #generated using pymatgen
data_VCu3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59670187
_cell_length_b 4.59670522
_cell_length_c 5.56789384
_cell_angle_alpha 114.38222156
_cell_angle_beta 114.38264539
_cell_angle_gamma 90.00004246
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-510657', u'point_group': u'-42m', u'volume': 95.5160194449287, u'kpoint_density': 2000, u'formula': u'VCu3O4', u'poscar': u'V1 Cu3 O4\n1.0\n4.186716 -0.000056 -1.897650\n-0.860061 4.097435 -1.897635\n-0.000000 0.000020 5.567894\nO V Cu\n4 1 3\ndirect\n0.111602 0.... | V1 Cu3 O4
1.0
4.186716 -0.000056 -1.897650
-0.860061 4.097435 -1.897635
-0.000000 0.000020 5.567894
O V Cu
4 1 3
direct
0.111602 0.111600 0.771282 O
0.340311 0.888412 0.228713 O
0.888409 0.340313 0.228712 O
0.659695 0.659695 0.771293 O
-0.000029 -0.000036 1.000000 V
0.250008 0.750004 0.500001 Cu
0.500036 0.500040 1.000... | 1.483453 | 0.171274 | [1.0, 1.0, 1.0] | [[0. 0. 0. 3.611705 0. 0. ]
[0. 0. 0. 0. 3.611705 0. ]
[0. 0. 0. 0. 0. 0.48484 ]] |
mp-8311 | Si3NiP4 | 8 | -42m | 121 | 141.193616 | Full Formula (Si3 Ni1 P4)
Reduced Formula: Si3NiP4
abc : 5.203416 5.203416 6.382158
angles: 114.057503 114.057505 90.000004
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.25 0.75 0.5
1 Si 0.5 0.5 0
2 Si 0.75 0.25 ... | #generated using pymatgen
data_Si3NiP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20341572
_cell_length_b 5.20341572
_cell_length_c 6.38215880
_cell_angle_alpha 114.05750144
_cell_angle_beta 114.05750148
_cell_angle_gamma 89.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-8311', u'point_group': u'-42m', u'volume': 141.19361586829132, u'kpoint_density': 2000, u'formula': u'Si3NiP4', u'poscar': u'Si3 Ni1 P4\n1.0\n4.751908 0.000000 -2.120120\n-0.945917 4.656809 -2.120120\n-0.001437 -0.001758 6.382158\nSi P Ni\n3 4 1\ndirect\n0.250000... | Si3 Ni1 P4
1.0
4.751908 0.000000 -2.120120
-0.945917 4.656809 -2.120120
-0.001437 -0.001758 6.382158
Si P Ni
3 4 1
direct
0.250000 0.750000 0.500000 Si
0.500000 0.500000 0.000000 Si
0.750000 0.250000 0.500000 Si
0.639564 0.123129 0.762692 P
0.123129 0.639564 0.762692 P
0.876871 0.876871 0.237308 P
0.360436 0.360436 0.2... | 0.376736 | -0.423963 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.617535 0. 0. ]
[0. 0. 0. 0. 0.617535 0. ]
[0. 0. 0. 0. 0. 0.72251 ]] |
mp-3595 | ZnSiAs2 | 8 | -42m | 122 | 178.368153 | Full Formula (Zn2 Si2 As4)
Reduced Formula: ZnSiAs2
abc : 5.679321 5.679320 6.834337
angles: 114.550748 114.550745 90.000002
Sites (8)
# SP a b c
--- ---- ------- ------- ----
0 Si 0.5 0.5 0
1 Si 0.75 0.25 0.5
2 Zn 0 0 0
3 Zn 0.... | #generated using pymatgen
data_ZnSiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67932051
_cell_length_b 5.67932050
_cell_length_c 6.83433684
_cell_angle_alpha 114.55074600
_cell_angle_beta 114.55074593
_cell_angle_gamma 89.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-3595', u'point_group': u'-42m', u'volume': 178.36815311751553, u'kpoint_density': 2000, u'formula': u'ZnSiAs2', u'poscar': u'Zn2 Si2 As4\n1.0\n5.164112 0.000000 -2.363606\n-1.081819 5.049526 -2.363606\n0.005098 0.006306 6.834332\nSi Zn As\n2 2 4\ndirect\n0.500000... | Zn2 Si2 As4
1.0
5.164112 0.000000 -2.363606
-1.081819 5.049526 -2.363606
0.005098 0.006306 6.834332
Si Zn As
2 2 4
direct
0.500000 0.500000 0.000000 Si
0.750000 0.250000 0.500000 Si
0.000000 0.000000 0.000000 Zn
0.250000 0.750000 0.500000 Zn
0.861920 0.875000 0.250000 As
0.625000 0.138080 0.750000 As
0.125000 0.611920 ... | 0.061492 | -1.211181 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.066395 0. 0. ]
[0. 0. 0. 0. 0.066395 0. ]
[0. 0. 0. 0. 0. 0.18673 ]] |
mp-5238 | GaCuS2 | 8 | -42m | 122 | 152.70089 | Full Formula (Ga2 Cu2 S4)
Reduced Formula: GaCuS2
abc : 5.363466 5.363466 6.523863
angles: 114.271772 114.271765 89.999999
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 S 0.876484 0.875 0.25
1 S 0.625 0.123516 0.75
2 S 0.373516 0.375 0.2... | #generated using pymatgen
data_GaCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36346601
_cell_length_b 5.36346601
_cell_length_c 6.52386309
_cell_angle_alpha 114.27176582
_cell_angle_beta 114.27176580
_cell_angle_gamma 90.00000006
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-5238', u'point_group': u'-42m', u'volume': 152.70089010104192, u'kpoint_density': 2000, u'formula': u'GaCuS2', u'poscar': u'Ga2 Cu2 S4\n1.0\n4.886894 0.000000 -2.210211\n-0.999619 4.783565 -2.210211\n0.007307 0.008991 6.523853\nS Cu Ga\n4 2 2\ndirect\n0.876484 0.... | Ga2 Cu2 S4
1.0
4.886894 0.000000 -2.210211
-0.999619 4.783565 -2.210211
0.007307 0.008991 6.523853
S Cu Ga
4 2 2
direct
0.876484 0.875000 0.250000 S
0.625000 0.123516 0.750000 S
0.373516 0.375000 0.250000 S
0.125000 0.626484 0.750000 S
0.250000 0.750000 0.500000 Cu
0.000000 0.000000 0.000000 Cu
0.500000 0.500000 0.0000... | 0.022913 | -1.639918 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.02923 0. 0. ]
[ 0. 0. 0. 0. -0.02923 0. ]
[ 0. 0. 0. 0. 0. -0.0606 ]] |
mp-3668 | CdGeP2 | 8 | -42m | 122 | 185.246459 | Full Formula (Cd2 Ge2 P4)
Reduced Formula: CdGeP2
abc : 5.810936 5.810936 6.854192
angles: 115.080841 115.080836 89.999998
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 P 0.842373 0.875 0.25
1 P 0.625 0.157627 0.75
2 P 0.407627 0.375 0.2... | #generated using pymatgen
data_CdGeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81093601
_cell_length_b 5.81093601
_cell_length_c 6.85419226
_cell_angle_alpha 115.08083449
_cell_angle_beta 115.08083451
_cell_angle_gamma 89.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-3668', u'point_group': u'-42m', u'volume': 185.24645909700513, u'kpoint_density': 2000, u'formula': u'CdGeP2', u'poscar': u'Cd2 Ge2 P4\n1.0\n5.258705 0.000000 -2.472449\n-1.162454 5.128613 -2.472449\n0.011996 0.015019 6.854165\nP Ge Cd\n4 2 2\ndirect\n0.842373 0.... | Cd2 Ge2 P4
1.0
5.258705 0.000000 -2.472449
-1.162454 5.128613 -2.472449
0.011996 0.015019 6.854165
P Ge Cd
4 2 2
direct
0.842373 0.875000 0.250000 P
0.625000 0.157627 0.750000 P
0.407627 0.375000 0.250000 P
0.125000 0.592373 0.750000 P
0.500000 0.500000 0.000000 Ge
0.750000 0.250000 0.500000 Ge
0.250000 0.750000 0.5000... | 0.008608 | -2.065098 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.085065 0. 0. ]
[ 0. 0. 0. 0. -0.085065 0. ]
[ 0. 0. 0. 0. 0. 0.1254 ]] |
mp-4666 | CdSiP2 | 8 | -42m | 122 | 173.748132 | Full Formula (Cd2 Si2 P4)
Reduced Formula: CdSiP2
abc : 5.731726 5.731726 6.663088
angles: 115.474565 115.474566 90.000007
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Si 0.5 0.5 0
1 Si 0.75 0.25 0.5
2 P 0.828403 0.875 0.25
... | #generated using pymatgen
data_CdSiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73172615
_cell_length_b 5.73172615
_cell_length_c 6.66308747
_cell_angle_alpha 115.47456529
_cell_angle_beta 115.47456527
_cell_angle_gamma 89.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-4666', u'point_group': u'-42m', u'volume': 173.74813194016113, u'kpoint_density': 2000, u'formula': u'CdSiP2', u'poscar': u'Cd2 Si2 P4\n1.0\n5.171472 0.000000 -2.471550\n-1.181204 5.034767 -2.471550\n0.008079 0.010194 6.663075\nSi P Cd\n2 4 2\ndirect\n0.500000 0.... | Cd2 Si2 P4
1.0
5.171472 0.000000 -2.471550
-1.181204 5.034767 -2.471550
0.008079 0.010194 6.663075
Si P Cd
2 4 2
direct
0.500000 0.500000 0.000000 Si
0.750000 0.250000 0.500000 Si
0.828403 0.875000 0.250000 P
0.625000 0.171597 0.750000 P
0.421597 0.375000 0.250000 P
0.125000 0.578403 0.750000 P
0.250000 0.750000 0.5000... | 0.047127 | -1.32673 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.155355 0. 0. ]
[ 0. 0. 0. 0. -0.155355 0. ]
[ 0. 0. 0. 0. 0. 0.06583 ]] |
mp-20187 | LiInSe2 | 8 | -42m | 122 | 217.894317 | Full Formula (Li2 In2 Se4)
Reduced Formula: LiInSe2
abc : 6.038827 6.038826 7.344032
angles: 114.276364 114.276369 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Li 0.5 0.5 0
1 Li 0.75 0.25 0.5
2 Se 0.867707 0.875 0.25
... | #generated using pymatgen
data_LiInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03882668
_cell_length_b 6.03882669
_cell_length_c 7.34403223
_cell_angle_alpha 114.27636467
_cell_angle_beta 114.27636468
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-20187', u'point_group': u'-42m', u'volume': 217.89431663098966, u'kpoint_density': 2000, u'formula': u'LiInSe2', u'poscar': u'Li2 In2 Se4\n1.0\n5.524887 0.000000 -2.437837\n-1.075687 5.419158 -2.437837\n-0.060028 -0.073114 7.343423\nLi Se In\n2 4 2\ndirect\n0.500... | Li2 In2 Se4
1.0
5.524887 0.000000 -2.437837
-1.075687 5.419158 -2.437837
-0.060028 -0.073114 7.343423
Li Se In
2 4 2
direct
0.500000 0.500000 0.000000 Li
0.750000 0.250000 0.500000 Li
0.867707 0.875000 0.250000 Se
0.625000 0.132293 0.750000 Se
0.382293 0.375000 0.250000 Se
0.125000 0.617707 0.750000 Se
0.250000 0.75000... | 0.049639 | -1.304177 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.07981 0. 0. ]
[ 0. 0. 0. 0. -0.07981 0. ]
[ 0. 0. 0. 0. 0. -0.09831]] |
mp-4763 | ZnSiP2 | 8 | -42m | 122 | 154.878266 | Full Formula (Zn2 Si2 P4)
Reduced Formula: ZnSiP2
abc : 5.421829 5.421829 6.515882
angles: 114.585279 114.585279 89.999998
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Si 0.5 0.5 0
1 Si 0.75 0.25 0.5
2 P 0.393075 0.375 0.25
... | #generated using pymatgen
data_ZnSiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42182875
_cell_length_b 5.42182875
_cell_length_c 6.51588269
_cell_angle_alpha 114.58527742
_cell_angle_beta 114.58527740
_cell_angle_gamma 89.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-4763', u'point_group': u'-42m', u'volume': 154.87826641095086, u'kpoint_density': 2000, u'formula': u'ZnSiP2', u'poscar': u'Zn2 Si2 P4\n1.0\n4.926759 0.000000 -2.263466\n-1.039888 4.815764 -2.263466\n0.010213 0.012654 6.515862\nSi P Zn\n2 4 2\ndirect\n0.500000 0.... | Zn2 Si2 P4
1.0
4.926759 0.000000 -2.263466
-1.039888 4.815764 -2.263466
0.010213 0.012654 6.515862
Si P Zn
2 4 2
direct
0.500000 0.500000 0.000000 Si
0.750000 0.250000 0.500000 Si
0.393075 0.375000 0.250000 P
0.856925 0.875000 0.250000 P
0.125000 0.606925 0.750000 P
0.625000 0.143075 0.750000 P
0.000000 0.000000 0.0000... | 0.031891 | -1.496332 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.024695 0. 0. ]
[0. 0. 0. 0. 0.024695 0. ]
[0. 0. 0. 0. 0. 0.11632 ]] |
mp-19896 | Li2GePbS4 | 8 | -42m | 121 | 170.712372 | Full Formula (Li2 Ge1 Pb1 S4)
Reduced Formula: Li2GePbS4
abc : 6.100994 6.100995 6.100994
angles: 99.197082 114.839927 114.839928
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.5 0.25 0.75
1 Li 0.5 0.75 0.25
2 S 0.605985... | #generated using pymatgen
data_Li2GePbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10099481
_cell_length_b 6.10099481
_cell_length_c 6.10099482
_cell_angle_alpha 99.19708175
_cell_angle_beta 114.83992529
_cell_angle_gamma 114.83992529
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-19896', u'point_group': u'-42m', u'volume': 170.71237229473525, u'kpoint_density': 2000, u'formula': u'Li2GePbS4', u'poscar': u'Li2 Ge1 Pb1 S4\n1.0\n5.544431 -0.029297 -2.545694\n-3.256984 5.059159 -1.009507\n-0.018861 0.029297 6.100895\nLi S Ge Pb\n2 4 1 1\ndire... | Li2 Ge1 Pb1 S4
1.0
5.544431 -0.029297 -2.545694
-3.256984 5.059159 -1.009507
-0.018861 0.029297 6.100895
Li S Ge Pb
2 4 1 1
direct
0.500000 0.250000 0.750000 Li
0.500000 0.750000 0.250000 Li
0.605985 0.465803 0.465803 S
0.000000 0.534197 0.140181 S
0.000000 0.140181 0.534197 S
0.394015 0.859819 0.859819 S
0.000000 0.50... | 1.646216 | 0.216487 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 4.69449 0. 0. ]
[ 0. 0. 0. 0. 4.69449 0. ]
[ 0. 0. 0. 0. 0. -0.83499]] |
mp-629443 | EuLi2GeS4 | 8 | -42m | 121 | 166.73512 | Full Formula (Li2 Eu1 Ge1 S4)
Reduced Formula: Li2EuGeS4
abc : 6.041145 6.045331 6.040154
angles: 100.595661 114.084933 114.120553
Sites (8)
# SP a b c
--- ---- --------- -------- --------
0 Eu 5.2e-05 7e-06 4.9e-05
1 Li 0.500021 0.249969 0.749977
2 Li ... | #generated using pymatgen
data_EuLi2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04114469
_cell_length_b 6.04533113
_cell_length_c 6.04015353
_cell_angle_alpha 100.59566509
_cell_angle_beta 114.08492598
_cell_angle_gamma 114.12055715
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 8, u'space_group': 121, u'material_id': u'mp-629443', u'point_group': u'-42m', u'volume': 166.7351201611132, u'kpoint_density': 2000, u'formula': u'EuLi2GeS4', u'poscar': u'Eu1 Li2 Ge1 S4\n1.0\n5.514388 0.000514 -2.467176\n-3.202142 5.006715 -1.106852\n0.002018 -0.004434 6.040152\nEu Li Ge S\n1 2 1 4\ndirec... | Eu1 Li2 Ge1 S4
1.0
5.514388 0.000514 -2.467176
-3.202142 5.006715 -1.106852
0.002018 -0.004434 6.040152
Eu Li Ge S
1 2 1 4
direct
0.000052 0.000007 0.000049 Eu
0.500021 0.249969 0.749977 Li
0.499988 0.749972 0.250014 Li
-0.000088 0.499789 0.499968 Ge
0.000010 0.533083 0.135860 S
0.000055 0.136029 0.533100 S
0.397219 0.... | 0.022686 | -1.644242 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. 0.08921 0. 0. ]
[ 0. 0. 0. 0. 0.08921 0. ]
[ 0. 0. 0. 0. 0. -0.2963 ]] |
mp-4524 | ZnGeP2 | 8 | -42m | 122 | 164.249756 | Full Formula (Zn2 Ge2 P4)
Reduced Formula: ZnGeP2
abc : 5.504076 5.504076 6.674003
angles: 114.352666 114.352667 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 P 0.625 0.129127 0.75
1 P 0.870873 0.875 0.25
2 P 0.379127 0.375 0.2... | #generated using pymatgen
data_ZnGeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50407608
_cell_length_b 5.50407608
_cell_length_c 6.67400261
_cell_angle_alpha 114.35266696
_cell_angle_beta 114.35266694
_cell_angle_gamma 89.99999994
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-4524', u'point_group': u'-42m', u'volume': 164.24975576087445, u'kpoint_density': 2000, u'formula': u'ZnGeP2', u'poscar': u'Zn2 Ge2 P4\n1.0\n5.012037 0.000000 -2.274718\n-1.032383 4.904559 -2.274718\n0.006789 0.008367 6.673994\nP Zn Ge\n4 2 2\ndirect\n0.625000 0.... | Zn2 Ge2 P4
1.0
5.012037 0.000000 -2.274718
-1.032383 4.904559 -2.274718
0.006789 0.008367 6.673994
P Zn Ge
4 2 2
direct
0.625000 0.129127 0.750000 P
0.870873 0.875000 0.250000 P
0.379127 0.375000 0.250000 P
0.125000 0.620873 0.750000 P
0.250000 0.750000 0.500000 Zn
0.000000 0.000000 0.000000 Zn
0.750000 0.250000 0.5000... | 0.050728 | -1.294752 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.067415 0. 0. ]
[0. 0. 0. 0. 0.067415 0. ]
[0. 0. 0. 0. 0. 0.12876 ]] |
mp-4175 | ZnSnP2 | 8 | -42m | 122 | 186.239351 | Full Formula (Zn2 Sn2 P4)
Reduced Formula: ZnSnP2
abc : 5.706588 5.706588 6.999235
angles: 114.057796 114.057796 90.000001
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 P 0.353448 0.375 0.25
1 P 0.125 0.646552 0.75
2 P 0.625 0.103448 0.7... | #generated using pymatgen
data_ZnSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70658741
_cell_length_b 5.70658740
_cell_length_c 6.99923503
_cell_angle_alpha 114.05779464
_cell_angle_beta 114.05779461
_cell_angle_gamma 90.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 122, u'material_id': u'mp-4175', u'point_group': u'-42m', u'volume': 186.23935144823037, u'kpoint_density': 2000, u'formula': u'ZnSnP2', u'poscar': u'Zn2 Sn2 P4\n1.0\n5.209378 0.000000 -2.329705\n-1.041876 5.104127 -2.329705\n0.004525 0.005542 6.999231\nP Zn Sn\n4 2 2\ndirect\n0.353448 0.... | Zn2 Sn2 P4
1.0
5.209378 0.000000 -2.329705
-1.041876 5.104127 -2.329705
0.004525 0.005542 6.999231
P Zn Sn
4 2 2
direct
0.353448 0.375000 0.250000 P
0.125000 0.646552 0.750000 P
0.625000 0.103448 0.750000 P
0.896552 0.875000 0.250000 P
0.250000 0.750000 0.500000 Zn
0.000000 0.000000 0.000000 Zn
0.750000 0.250000 0.5000... | 0.047237 | -1.325718 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.085665 0. 0. ]
[0. 0. 0. 0. 0.085665 0. ]
[0. 0. 0. 0. 0. 0.07412 ]] |
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