File size: 74,885 Bytes
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8
Lattice="6.571464501545973 0.0 0.0 0.0 6.571464501545973 0.0 0.0 0.0 6.571464501545973" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-19717 q_mesh="_JSON [19, 19, 19]" name=PbTe symm.no=225 pbc="T T T"
Pb 0.00000000 0.00000000 0.00000000
Pb 0.00000000 3.28573225 3.28573225
Pb 3.28573225 0.00000000 3.28573225
Pb 3.28573225 3.28573225 0.00000000
Te 3.28573225 3.28573225 3.28573225
Te 3.28573225 0.00000000 0.00000000
Te 0.00000000 3.28573225 0.00000000
Te 0.00000000 0.00000000 3.28573225
8
Lattice="4.78162018551907 0.0 0.0 0.0 4.78162018551907 0.0 0.0 0.0 4.781620185519071" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1132 q_mesh="_JSON [19, 19, 19]" name=CdO symm.no=225 pbc="T T T"
Cd 0.00000000 0.00000000 0.00000000
Cd 0.00000000 2.39081009 2.39081009
Cd 2.39081009 0.00000000 2.39081009
Cd 2.39081009 2.39081009 0.00000000
O 2.39081009 2.39081009 2.39081009
O 2.39081009 0.00000000 0.00000000
O 0.00000000 2.39081009 0.00000000
O 0.00000000 0.00000000 2.39081009
8
Lattice="6.739129385060335 0.0 0.0 0.0 6.739129385060335 0.0 0.0 0.0 6.739129385060335" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23251 q_mesh="_JSON [19, 19, 19]" name=KBr symm.no=225 pbc="T T T"
K 0.00000000 0.00000000 0.00000000
K 0.00000000 3.36956469 3.36956469
K 3.36956469 0.00000000 3.36956469
K 3.36956469 3.36956469 0.00000000
Br 3.36956469 3.36956469 3.36956469
Br 3.36956469 0.00000000 0.00000000
Br 0.00000000 3.36956469 0.00000000
Br 0.00000000 0.00000000 3.36956469
8
Lattice="4.061103001135945 0.0 0.0 0.0 4.061103001135945 0.0 0.0 0.0 4.061103001135945" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1138 q_mesh="_JSON [19, 19, 19]" name=LiF symm.no=225 pbc="T T T"
Li 0.00000000 0.00000000 0.00000000
Li 0.00000000 2.03055150 2.03055150
Li 2.03055150 0.00000000 2.03055150
Li 2.03055150 2.03055150 0.00000000
F 2.03055150 2.03055150 2.03055150
F 2.03055150 0.00000000 0.00000000
F 0.00000000 2.03055150 0.00000000
F 0.00000000 0.00000000 2.03055150
8
Lattice="7.088578588216953 0.0 0.0 0.0 7.088578588216953 0.0 0.0 0.0 7.088578588216953" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1000 q_mesh="_JSON [19, 19, 19]" name=BaTe symm.no=225 pbc="T T T"
Ba 0.00000000 0.00000000 0.00000000
Ba 0.00000000 3.54428929 3.54428929
Ba 3.54428929 0.00000000 3.54428929
Ba 3.54428929 3.54428929 0.00000000
Te 3.54428929 3.54428929 3.54428929
Te 3.54428929 0.00000000 0.00000000
Te 0.00000000 3.54428929 0.00000000
Te 0.00000000 0.00000000 3.54428929
8
Lattice="5.823447283892974 0.0 0.0 0.0 5.823447283892974 0.0 0.0 0.0 5.823447283892974" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23231 q_mesh="_JSON [19, 19, 19]" name=AgBr symm.no=225 pbc="T T T"
Ag 0.00000000 0.00000000 0.00000000
Ag 0.00000000 2.91172364 2.91172364
Ag 2.91172364 0.00000000 2.91172364
Ag 2.91172364 2.91172364 0.00000000
Br 2.91172364 2.91172364 2.91172364
Br 2.91172364 0.00000000 0.00000000
Br 0.00000000 2.91172364 0.00000000
Br 0.00000000 0.00000000 2.91172364
8
Lattice="6.724862358097949 0.0 0.0 0.0 6.724862358097949 0.0 0.0 0.0 6.72486235809795" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23295 q_mesh="_JSON [19, 19, 19]" name=RbCl symm.no=225 pbc="T T T"
Rb 0.00000000 0.00000000 0.00000000
Rb 0.00000000 3.36243118 3.36243118
Rb 3.36243118 0.00000000 3.36243118
Rb 3.36243118 3.36243118 0.00000000
Cl 3.36243118 3.36243118 3.36243118
Cl 3.36243118 0.00000000 0.00000000
Cl 0.00000000 3.36243118 0.00000000
Cl 0.00000000 0.00000000 3.36243118
8
Lattice="6.217327314038632 0.0 0.0 0.0 6.217327314038632 0.0 0.0 0.0 6.217327314038632" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2201 q_mesh="_JSON [19, 19, 19]" name=PbSe symm.no=225 pbc="T T T"
Pb 0.00000000 0.00000000 0.00000000
Pb 0.00000000 3.10866366 3.10866366
Pb 3.10866366 0.00000000 3.10866366
Pb 3.10866366 3.10866366 0.00000000
Se 3.10866366 3.10866366 3.10866366
Se 3.10866366 0.00000000 0.00000000
Se 0.00000000 3.10866366 0.00000000
Se 0.00000000 0.00000000 3.10866366
8
Lattice="7.512107327324654 0.0 0.0 0.0 7.512107327324654 0.0 0.0 0.0 7.512107327324654" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22903 q_mesh="_JSON [19, 19, 19]" name=RbI symm.no=225 pbc="T T T"
Rb 0.00000000 0.00000000 0.00000000
Rb 0.00000000 3.75605366 3.75605366
Rb 3.75605366 0.00000000 3.75605366
Rb 3.75605366 3.75605366 0.00000000
I 3.75605366 3.75605366 3.75605366
I 3.75605366 0.00000000 0.00000000
I 0.00000000 3.75605366 0.00000000
I 0.00000000 0.00000000 3.75605366
8
Lattice="5.718141537843525 0.0 0.0 0.0 5.718141537843525 0.0 0.0 0.0 5.718141537843525" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-24084 q_mesh="_JSON [19, 19, 19]" name=KH symm.no=225 pbc="T T T"
K 0.00000000 0.00000000 0.00000000
K 0.00000000 2.85907077 2.85907077
K 2.85907077 0.00000000 2.85907077
K 2.85907077 2.85907077 0.00000000
H 2.85907077 2.85907077 2.85907077
H 2.85907077 0.00000000 0.00000000
H 0.00000000 2.85907077 0.00000000
H 0.00000000 0.00000000 2.85907077
8
Lattice="5.513151436027515 0.0 0.0 0.0 5.513151436027515 0.0 0.0 0.0 5.513151436027515" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23259 q_mesh="_JSON [19, 19, 19]" name=LiBr symm.no=225 pbc="T T T"
Li 0.00000000 0.00000000 0.00000000
Li 0.00000000 2.75657572 2.75657572
Li 2.75657572 0.00000000 2.75657572
Li 2.75657572 2.75657572 0.00000000
Br 2.75657572 2.75657572 2.75657572
Br 2.75657572 0.00000000 0.00000000
Br 0.00000000 2.75657572 0.00000000
Br 0.00000000 0.00000000 2.75657572
8
Lattice="6.109153252344931 0.0 0.0 0.0 6.109153252344931 0.0 0.0 0.0 6.109153252344931" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1784 q_mesh="_JSON [19, 19, 19]" name=CsF symm.no=225 pbc="T T T"
Cs 0.00000000 0.00000000 0.00000000
Cs 0.00000000 3.05457663 3.05457663
Cs 3.05457663 0.00000000 3.05457663
Cs 3.05457663 3.05457663 0.00000000
F 3.05457663 3.05457663 3.05457663
F 3.05457663 0.00000000 0.00000000
F 0.00000000 3.05457663 0.00000000
F 0.00000000 0.00000000 3.05457663
8
Lattice="5.964530263146518 0.0 0.0 0.0 5.964530263146518 0.0 0.0 0.0 5.964530263146518" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1415 q_mesh="_JSON [19, 19, 19]" name=CaSe symm.no=225 pbc="T T T"
Ca 0.00000000 0.00000000 0.00000000
Ca 0.00000000 2.98226513 2.98226513
Ca 2.98226513 0.00000000 2.98226513
Ca 2.98226513 2.98226513 0.00000000
Se 2.98226513 2.98226513 2.98226513
Se 2.98226513 0.00000000 0.00000000
Se 0.00000000 2.98226513 0.00000000
Se 0.00000000 0.00000000 2.98226513
8
Lattice="4.255656884758435 0.0 0.0 0.0 4.255656884758435 0.0 0.0 0.0 4.255656884758435" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1265 q_mesh="_JSON [19, 19, 19]" name=MgO symm.no=225 pbc="T T T"
Mg 0.00000000 0.00000000 0.00000000
Mg 0.00000000 2.12782844 2.12782844
Mg 2.12782844 0.00000000 2.12782844
Mg 2.12782844 2.12782844 0.00000000
O 2.12782844 2.12782844 2.12782844
O 2.12782844 0.00000000 0.00000000
O 0.00000000 2.12782844 0.00000000
O 0.00000000 0.00000000 2.12782844
8
Lattice="5.149270467335747 0.0 0.0 0.0 5.149270467335747 0.0 0.0 0.0 5.149270467335747" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22905 q_mesh="_JSON [19, 19, 19]" name=LiCl symm.no=225 pbc="T T T"
Li 0.00000000 0.00000000 0.00000000
Li 0.00000000 2.57463523 2.57463523
Li 2.57463523 0.00000000 2.57463523
Li 2.57463523 2.57463523 0.00000000
Cl 2.57463523 2.57463523 2.57463523
Cl 2.57463523 0.00000000 0.00000000
Cl 0.00000000 2.57463523 0.00000000
Cl 0.00000000 0.00000000 2.57463523
8
Lattice="6.022659648206189 0.0 0.0 0.0 6.022659648206189 0.0 0.0 0.0 6.022659648206189" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22899 q_mesh="_JSON [19, 19, 19]" name=LiI symm.no=225 pbc="T T T"
Li 0.00000000 0.00000000 0.00000000
Li 0.00000000 3.01132982 3.01132982
Li 3.01132982 0.00000000 3.01132982
Li 3.01132982 3.01132982 0.00000000
I 3.01132982 3.01132982 3.01132982
I 3.01132982 0.00000000 0.00000000
I 0.00000000 3.01132982 0.00000000
I 0.00000000 0.00000000 3.01132982
8
Lattice="6.415845880135988 0.0 0.0 0.0 6.415845880135988 0.0 0.0 0.0 6.415845880135988" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23193 q_mesh="_JSON [19, 19, 19]" name=KCl symm.no=225 pbc="T T T"
K 0.00000000 0.00000000 0.00000000
K 0.00000000 3.20792294 3.20792294
K 3.20792294 0.00000000 3.20792294
K 3.20792294 3.20792294 0.00000000
Cl 3.20792294 3.20792294 3.20792294
Cl 3.20792294 0.00000000 0.00000000
Cl 0.00000000 3.20792294 0.00000000
Cl 0.00000000 0.00000000 3.20792294
8
Lattice="4.619014662777144 0.0 0.0 0.0 4.619014662777144 0.0 0.0 0.0 4.619014662777144" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-682 q_mesh="_JSON [19, 19, 19]" name=NaF symm.no=225 pbc="T T T"
Na 0.00000000 0.00000000 0.00000000
Na 0.00000000 2.30950733 2.30950733
Na 2.30950733 0.00000000 2.30950733
Na 2.30950733 2.30950733 0.00000000
F 2.30950733 2.30950733 2.30950733
F 2.30950733 0.00000000 0.00000000
F 0.00000000 2.30950733 0.00000000
F 0.00000000 0.00000000 2.30950733
8
Lattice="7.044904190159548 0.0 0.0 0.0 7.044904190159548 0.0 0.0 0.0 7.044904190159548" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22867 q_mesh="_JSON [19, 19, 19]" name=RbBr symm.no=225 pbc="T T T"
Rb 0.00000000 0.00000000 0.00000000
Rb 0.00000000 3.52245210 3.52245210
Rb 3.52245210 0.00000000 3.52245210
Rb 3.52245210 3.52245210 0.00000000
Br 3.52245210 3.52245210 3.52245210
Br 3.52245210 0.00000000 0.00000000
Br 0.00000000 3.52245210 0.00000000
Br 0.00000000 0.00000000 3.52245210
8
Lattice="5.203904767083467 0.0 0.0 0.0 5.203904767083467 0.0 0.0 0.0 5.203904767083467" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2472 q_mesh="_JSON [19, 19, 19]" name=SrO symm.no=225 pbc="T T T"
Sr 0.00000000 0.00000000 0.00000000
Sr 0.00000000 2.60195238 2.60195238
Sr 2.60195238 0.00000000 2.60195238
Sr 2.60195238 2.60195238 0.00000000
O 2.60195238 2.60195238 2.60195238
O 2.60195238 0.00000000 0.00000000
O 0.00000000 2.60195238 0.00000000
O 0.00000000 0.00000000 2.60195238
8
Lattice="6.68489036 0.0 0.0 0.0 6.68489036 0.0 0.0 0.0 6.68489036" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1253 q_mesh="_JSON [19, 19, 19]" name=BaSe symm.no=225 pbc="T T T"
Ba 0.00000000 0.00000000 0.00000000
Ba 0.00000000 3.34244518 3.34244518
Ba 3.34244518 0.00000000 3.34244518
Ba 3.34244518 3.34244518 0.00000000
Se 3.34244518 3.34244518 3.34244518
Se 3.34244518 0.00000000 0.00000000
Se 0.00000000 3.34244518 0.00000000
Se 0.00000000 0.00000000 3.34244518
8
Lattice="5.461489900791526 0.0 0.0 0.0 5.461489900791526 0.0 0.0 0.0 5.461489900791526" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-463 q_mesh="_JSON [19, 19, 19]" name=KF symm.no=225 pbc="T T T"
K 0.00000000 0.00000000 0.00000000
K 0.00000000 2.73074495 2.73074495
K 2.73074495 0.00000000 2.73074495
K 2.73074495 2.73074495 0.00000000
F 2.73074495 2.73074495 2.73074495
F 2.73074495 0.00000000 0.00000000
F 0.00000000 2.73074495 0.00000000
F 0.00000000 0.00000000 2.73074495
8
Lattice="4.83007563 0.0 0.0 0.0 4.83007563 0.0 0.0 0.0 4.83007563" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2605 q_mesh="_JSON [19, 19, 19]" name=CaO symm.no=225 pbc="T T T"
Ca 0.00000000 0.00000000 0.00000000
Ca 0.00000000 2.41503781 2.41503781
Ca 2.41503781 0.00000000 2.41503781
Ca 2.41503781 2.41503781 0.00000000
O 2.41503781 2.41503781 2.41503781
O 2.41503781 0.00000000 0.00000000
O 0.00000000 2.41503781 0.00000000
O 0.00000000 0.00000000 2.41503781
8
Lattice="7.211657339341626 0.0 0.0 0.0 7.211657339341626 0.0 0.0 0.0 7.211657339341626" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22898 q_mesh="_JSON [19, 19, 19]" name=KI symm.no=225 pbc="T T T"
K 0.00000000 0.00000000 0.00000000
K 0.00000000 3.60582867 3.60582867
K 3.60582867 0.00000000 3.60582867
K 3.60582867 3.60582867 0.00000000
I 3.60582867 3.60582867 3.60582867
I 3.60582867 0.00000000 0.00000000
I 0.00000000 3.60582867 0.00000000
I 0.00000000 0.00000000 3.60582867
8
Lattice="5.59058281 0.0 0.0 0.0 5.59058281 0.0 0.0 0.0 5.59058281" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22922 q_mesh="_JSON [19, 19, 19]" name=AgCl symm.no=225 pbc="T T T"
Ag 0.00000000 0.00000000 0.00000000
Ag 0.00000000 2.79529140 2.79529140
Ag 2.79529140 0.00000000 2.79529140
Ag 2.79529140 2.79529140 0.00000000
Cl 2.79529140 2.79529140 2.79529140
Cl 2.79529140 0.00000000 0.00000000
Cl 0.00000000 2.79529140 0.00000000
Cl 0.00000000 0.00000000 2.79529140
8
Lattice="6.001828354595023 0.0 0.0 0.0 6.001828354595023 0.0 0.0 0.0 6.001828354595023" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22916 q_mesh="_JSON [19, 19, 19]" name=NaBr symm.no=225 pbc="T T T"
Na 0.00000000 0.00000000 0.00000000
Na 0.00000000 3.00091418 3.00091418
Na 3.00091418 0.00000000 3.00091418
Na 3.00091418 3.00091418 0.00000000
Br 3.00091418 3.00091418 3.00091418
Br 3.00091418 0.00000000 0.00000000
Br 0.00000000 3.00091418 0.00000000
Br 0.00000000 0.00000000 3.00091418
8
Lattice="6.004160244281624 0.0 0.0 0.0 6.004160244281624 0.0 0.0 0.0 6.004160244281624" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-21276 q_mesh="_JSON [19, 19, 19]" name=PbS symm.no=225 pbc="T T T"
Pb 0.00000000 0.00000000 0.00000000
Pb 0.00000000 3.00208012 3.00208012
Pb 3.00208012 0.00000000 3.00208012
Pb 3.00208012 3.00208012 0.00000000
S 3.00208012 3.00208012 3.00208012
S 3.00208012 0.00000000 0.00000000
S 0.00000000 3.00208012 0.00000000
S 0.00000000 0.00000000 3.00208012
8
Lattice="4.005171197842863 0.0 0.0 0.0 4.005171197842863 0.0 0.0 0.0 4.005171197842863" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23703 q_mesh="_JSON [19, 19, 19]" name=LiH symm.no=225 pbc="T T T"
Li 0.00000000 0.00000000 0.00000000
Li 0.00000000 2.00258560 2.00258560
Li 2.00258560 0.00000000 2.00258560
Li 2.00258560 2.00258560 0.00000000
H 2.00258560 2.00258560 2.00258560
H 2.00258560 0.00000000 0.00000000
H 0.00000000 2.00258560 0.00000000
H 0.00000000 0.00000000 2.00258560
8
Lattice="4.80340753959907 0.0 0.0 0.0 4.80340753959907 0.0 0.0 0.0 4.80340753959907" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23870 q_mesh="_JSON [19, 19, 19]" name=NaH symm.no=225 pbc="T T T"
Na 0.00000000 0.00000000 0.00000000
Na 0.00000000 2.40170377 2.40170377
Na 2.40170377 0.00000000 2.40170377
Na 2.40170377 2.40170377 0.00000000
H 2.40170377 2.40170377 2.40170377
H 2.40170377 0.00000000 0.00000000
H 0.00000000 2.40170377 0.00000000
H 0.00000000 0.00000000 2.40170377
8
Lattice="6.455618874688759 0.0 0.0 0.0 6.455618874688759 0.0 0.0 0.0 6.455618874688759" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1500 q_mesh="_JSON [19, 19, 19]" name=BaS symm.no=225 pbc="T T T"
Ba 0.00000000 0.00000000 0.00000000
Ba 0.00000000 3.22780944 3.22780944
Ba 3.22780944 0.00000000 3.22780944
Ba 3.22780944 3.22780944 0.00000000
S 3.22780944 3.22780944 3.22780944
S 3.22780944 0.00000000 0.00000000
S 0.00000000 3.22780944 0.00000000
S 0.00000000 0.00000000 3.22780944
8
Lattice="6.398823961850403 0.0 0.0 0.0 6.398823961850403 0.0 0.0 0.0 6.398823961850403" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1519 q_mesh="_JSON [19, 19, 19]" name=CaTe symm.no=225 pbc="T T T"
Ca 0.00000000 0.00000000 0.00000000
Ca 0.00000000 3.19941198 3.19941198
Ca 3.19941198 0.00000000 3.19941198
Ca 3.19941198 3.19941198 0.00000000
Te 3.19941198 3.19941198 3.19941198
Te 3.19941198 0.00000000 0.00000000
Te 0.00000000 3.19941198 0.00000000
Te 0.00000000 0.00000000 3.19941198
8
Lattice="5.613167555629632 0.0 0.0 0.0 5.613167555629632 0.0 0.0 0.0 5.613167555629632" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1342 q_mesh="_JSON [19, 19, 19]" name=BaO symm.no=225 pbc="T T T"
Ba 0.00000000 0.00000000 0.00000000
Ba 0.00000000 2.80658378 2.80658378
Ba 2.80658378 0.00000000 2.80658378
Ba 2.80658378 2.80658378 0.00000000
O 2.80658378 2.80658378 2.80658378
O 2.80658378 0.00000000 0.00000000
O 0.00000000 2.80658378 0.00000000
O 0.00000000 0.00000000 2.80658378
8
Lattice="5.650903269421712 0.0 0.0 0.0 5.650903269421712 0.0 0.0 0.0 5.650903269421712" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22862 q_mesh="_JSON [19, 19, 19]" name=NaCl symm.no=225 pbc="T T T"
Na 0.00000000 0.00000000 0.00000000
Na 0.00000000 2.82545163 2.82545163
Na 2.82545163 0.00000000 2.82545163
Na 2.82545163 2.82545163 0.00000000
Cl 2.82545163 2.82545163 2.82545163
Cl 2.82545163 0.00000000 0.00000000
Cl 0.00000000 2.82545163 0.00000000
Cl 0.00000000 0.00000000 2.82545163
8
Lattice="6.503871536311434 0.0 0.0 0.0 6.503871536311434 0.0 0.0 0.0 6.503871536311434" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23268 q_mesh="_JSON [19, 19, 19]" name=NaI symm.no=225 pbc="T T T"
Na 0.00000000 0.00000000 0.00000000
Na 0.00000000 3.25193577 3.25193577
Na 3.25193577 0.00000000 3.25193577
Na 3.25193577 3.25193577 0.00000000
I 3.25193577 3.25193577 3.25193577
I 3.25193577 0.00000000 0.00000000
I 0.00000000 3.25193577 0.00000000
I 0.00000000 0.00000000 3.25193577
8
Lattice="6.07086868147837 0.0 0.0 0.0 6.07086868147837 0.0 0.0 0.0 6.07086868147837" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-24721 q_mesh="_JSON [19, 19, 19]" name=RbH symm.no=225 pbc="T T T"
Rb 0.00000000 0.00000000 0.00000000
Rb 0.00000000 3.03543434 3.03543434
Rb 3.03543434 0.00000000 3.03543434
Rb 3.03543434 3.03543434 0.00000000
H 3.03543434 3.03543434 3.03543434
H 3.03543434 0.00000000 0.00000000
H 0.00000000 3.03543434 0.00000000
H 0.00000000 0.00000000 3.03543434
8
Lattice="5.71646063 0.0 0.0 0.0 5.71646063 0.0 0.0 0.0 5.71646063" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1672 q_mesh="_JSON [19, 19, 19]" name=CaS symm.no=225 pbc="T T T"
Ca 0.00000000 0.00000000 0.00000000
Ca 0.00000000 2.85823032 2.85823032
Ca 2.85823032 0.00000000 2.85823032
Ca 2.85823032 2.85823032 0.00000000
S 2.85823032 2.85823032 2.85823032
S 2.85823032 0.00000000 0.00000000
S 0.00000000 2.85823032 0.00000000
S 0.00000000 0.00000000 2.85823032
8
Lattice="5.772475932769535 0.0 0.0 0.0 5.772475932769535 0.0 0.0 0.0 5.772475932769535" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-11718 q_mesh="_JSON [19, 19, 19]" name=RbF symm.no=225 pbc="T T T"
Rb 0.00000000 0.00000000 0.00000000
Rb 0.00000000 2.88623797 2.88623797
Rb 2.88623797 0.00000000 2.88623797
Rb 2.88623797 2.88623797 0.00000000
F 2.88623797 2.88623797 2.88623797
F 2.88623797 0.00000000 0.00000000
F 0.00000000 2.88623797 0.00000000
F 0.00000000 0.00000000 2.88623797
4
Lattice="3.092081653015247 0.0 0.0 -1.546040826507624 2.677821262086983 0.0 0.0 0.0 5.073003711962245" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-7631 q_mesh="_JSON [19, 19, 15]" name=SiC symm.no=186 pbc="T T T"
Si 0.00000000 1.78521417 0.00639852
Si 1.54604083 0.89260709 2.54290038
C 0.00000000 1.78521417 1.91344415
C 1.54604083 0.89260709 4.44994600
4
Lattice="3.44010607599205 0.0 0.0 -1.720053037996025 2.979219253522315 0.0 0.0 0.0 5.666256870737439" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=no-mp-4 q_mesh="_JSON [19, 19, 15]" name=BeS symm.no=186 pbc="T T T"
Be 0.00000000 1.98614617 0.01207481
Be 1.72005304 0.99307308 2.84520325
S 0.00000000 1.98614617 2.13228035
S 1.72005304 0.99307308 4.96540879
4
Lattice="4.392273960777131 0.0 0.0 -2.196136980388566 3.803820830413891 0.0 0.0 0.0 7.165569312700994" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1070 q_mesh="_JSON [19, 19, 15]" name=CdSe symm.no=186 pbc="T T T"
Cd 0.00000000 2.53588055 0.00940028
Cd 2.19613698 1.26794028 3.59218494
Se 0.00000000 2.53588055 2.70235916
Se 2.19613698 1.26794028 6.28514382
4
Lattice="2.713169172876523 0.0 0.0 -1.356584586438262 2.349673428475883 0.0 0.0 0.0 4.406572251495684" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-2542 q_mesh="_JSON [19, 19, 15]" name=BeO symm.no=186 pbc="T T T"
Be 0.00000000 1.56644895 0.00142428
Be 1.35658459 0.78322448 2.20471041
O 0.00000000 1.56644895 1.66621207
O 1.35658459 0.78322448 3.86949820
4
Lattice="3.583499379199655 0.0 0.0 -1.791749689599827 3.103401496832666 0.0 0.0 0.0 5.787170958755009" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-22205 q_mesh="_JSON [19, 19, 15]" name=InN symm.no=186 pbc="T T T"
In 0.00000000 2.06893433 5.78546208
In 1.79174969 1.03446717 2.89187660
N 0.00000000 2.06893433 2.19182313
N 1.79174969 1.03446717 5.08540861
4
Lattice="3.882746856678082 0.0 0.0 -1.941373428339041 3.362557414347395 0.0 0.0 0.0 6.39341662044369" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8882 q_mesh="_JSON [19, 19, 15]" name=GaP symm.no=186 pbc="T T T"
Ga 0.00000000 2.24170494 0.01369582
Ga 1.94137343 1.12085247 3.21040413
P 0.00000000 2.24170494 2.40584785
P 1.94137343 1.12085247 5.60255616
4
Lattice="4.680949534367372 0.0 0.0 -2.340474767183686 4.053821210595082 0.0 0.0 0.0 7.671187606713333" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-12779 q_mesh="_JSON [19, 19, 15]" name=CdTe symm.no=186 pbc="T T T"
Cd 0.00000000 2.70254747 0.01473060
Cd 2.34047477 1.35127374 3.85032440
Te 0.00000000 2.70254747 2.88837654
Te 2.34047477 1.35127374 6.72397034
4
Lattice="3.383809203210204 0.0 0.0 -1.691904601605102 2.930464731539616 0.0 0.0 0.0 5.596602137291701" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-984718 q_mesh="_JSON [19, 19, 15]" name=BAs symm.no=186 pbc="T T T"
B 0.00000000 1.95364315 0.01118878
B 1.69190460 0.97682158 2.80948985
As 0.00000000 1.95364315 2.10680604
As 1.69190460 0.97682158 4.90510711
4
Lattice="4.204401569938997 0.0 0.0 -2.102200784969499 3.641118567278345 0.0 0.0 0.0 6.840532450654504" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-672 q_mesh="_JSON [19, 19, 15]" name=CdS symm.no=186 pbc="T T T"
Cd 0.00000000 2.42741238 0.00638467
Cd 2.10220078 1.21370619 3.42665090
S 0.00000000 2.42741238 2.58236685
S 2.10220078 1.21370619 6.00263307
4
Lattice="2.869211200982754 0.0 0.0 -1.434605600491377 2.484809788873924 0.0 0.0 0.0 4.559956404129894" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-24093 q_mesh="_JSON [19, 19, 15]" name=CuH symm.no=186 pbc="T T T"
Cu 0.00000000 1.65653986 4.55119014
Cu 1.43460560 0.82826993 2.27121194
H 0.00000000 1.65653986 1.73444977
H 1.43460560 0.82826993 4.01442798
4
Lattice="4.612089909167575 0.0 0.0 -2.306044954583788 3.994187025876983 0.0 0.0 0.0 7.504053267312241" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1039 q_mesh="_JSON [19, 19, 15]" name=MgTe symm.no=186 pbc="T T T"
Mg 0.00000000 2.66279135 0.00741639
Mg 2.30604495 1.33139568 3.75944302
Te 0.00000000 2.66279135 2.83243993
Te 2.30604495 1.33139568 6.58446657
4
Lattice="3.995191241416954 0.0 0.0 -1.997595620708477 3.45993710804417 0.0 0.0 0.0 6.589653709217155" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1183441 q_mesh="_JSON [19, 19, 15]" name=BeTe symm.no=186 pbc="T T T"
Be 0.00000000 2.30662474 0.01532577
Be 1.99759562 1.15331237 3.31015263
Te 0.00000000 2.30662474 2.47848245
Te 1.99759562 1.15331237 5.77330930
4
Lattice="3.654577121071261 0.0 0.0 -1.827288560535631 3.16495662693711 0.0 0.0 0.0 6.022733743629173" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=no-mp-3 q_mesh="_JSON [19, 19, 15]" name=BeSe symm.no=186 pbc="T T T"
Be 0.00000000 2.10997108 0.01332889
Be 1.82728856 1.05498554 3.02469576
Se 0.00000000 2.10997108 2.26593245
Se 1.82728856 1.05498554 5.27729932
4
Lattice="4.683111148211356 0.0 0.0 -2.341555574105678 4.055693223097145 0.0 0.0 0.0 7.688983771321617" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1007661 q_mesh="_JSON [19, 19, 15]" name=InSb symm.no=186 pbc="T T T"
In 0.00000000 2.70379548 0.01417358
In 2.34155557 1.35189774 3.85866546
Sb 0.00000000 2.70379548 2.89566839
Sb 2.34155557 1.35189774 6.74016028
4
Lattice="4.384657880836167 0.0 0.0 -2.192328940418084 3.797225111707762 0.0 0.0 0.0 7.213847707923026" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1018059 q_mesh="_JSON [19, 19, 15]" name=GaSb symm.no=186 pbc="T T T"
Ga 0.00000000 2.53148341 0.01413023
Ga 2.19232894 1.26574170 3.62105409
Sb 0.00000000 2.53148341 2.71589983
Sb 2.19232894 1.26574170 6.32282368
4
Lattice="4.396342814951445 0.0 0.0 -2.198171407475722 3.80734456149314 0.0 0.0 0.0 7.231535459477172" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1018100 q_mesh="_JSON [19, 19, 15]" name=AlSb symm.no=186 pbc="T T T"
Al 0.00000000 2.53822971 0.01505640
Al 2.19817141 1.26911485 3.63082413
Sb 0.00000000 2.53822971 2.72166746
Sb 2.19817141 1.26911485 6.33743519
4
Lattice="4.670091569238298 0.0 0.0 -2.335045784619149 4.044417936959899 0.0 0.0 0.0 7.639086716683686" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-580941 q_mesh="_JSON [19, 19, 15]" name=AgI symm.no=186 pbc="T T T"
Ag 0.00000000 2.69627862 0.01423801
Ag 2.33504578 1.34813931 3.83378137
I 0.00000000 2.69627862 2.87672077
I 2.33504578 1.34813931 6.69626413
4
Lattice="3.287168336080903 0.0 0.0 -1.643584168040451 2.846771285561885 0.0 0.0 0.0 5.304577462453292" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-2133 q_mesh="_JSON [19, 19, 15]" name=ZnO symm.no=186 pbc="T T T"
Zn 0.00000000 1.89784752 5.30288760
Zn 1.64358417 0.94892376 2.65059887
O 0.00000000 1.89784752 2.00916999
O 1.64358417 0.94892376 4.66145872
4
Lattice="3.199744349504337 0.0 0.0 -1.599872174752169 2.77105989228647 0.0 0.0 0.0 5.301421807553775" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1008559 q_mesh="_JSON [19, 19, 15]" name=BP symm.no=186 pbc="T T T"
B 0.00000000 1.84737326 0.01070486
B 1.59987217 0.92368663 2.66141576
P 0.00000000 1.84737326 1.99558104
P 1.59987217 0.92368663 4.64629194
4
Lattice="3.887447588303763 0.0 0.0 -1.943723794151881 3.366628367351609 0.0 0.0 0.0 6.37751304738981" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8880 q_mesh="_JSON [19, 19, 15]" name=AlP symm.no=186 pbc="T T T"
Al 0.00000000 2.24441891 0.01098368
Al 1.94372379 1.12220946 3.19974021
P 0.00000000 2.24441891 2.40254139
P 1.94372379 1.12220946 5.59129792
4
Lattice="4.039232204642137 0.0 0.0 -2.019616102321069 3.498077701004315 0.0 0.0 0.0 6.647820780283729" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=no-mp-1 q_mesh="_JSON [19, 19, 15]" name=CuBr symm.no=186 pbc="T T T"
Cu 0.00000000 2.33205180 0.02093618
Cu 2.01961610 1.16602590 3.34484657
Br 0.00000000 2.33205180 2.49488497
Br 2.01961610 1.16602590 5.81879536
4
Lattice="4.054044006321985 0.0 0.0 -2.027022003160992 3.51090509753488 0.0 0.0 0.0 6.653189994164027" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-380 q_mesh="_JSON [19, 19, 15]" name=ZnSe symm.no=186 pbc="T T T"
Zn 0.00000000 2.34060340 0.01365261
Zn 2.02702200 1.17030170 3.34024761
Se 0.00000000 2.34060340 2.50420047
Se 2.02702200 1.17030170 5.83079547
4
Lattice="4.289279920280546 0.0 0.0 -2.144639960140273 3.714625374905443 0.0 0.0 0.0 7.057554773529792" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-569346 q_mesh="_JSON [19, 19, 15]" name=CuI symm.no=186 pbc="T T T"
Cu 0.00000000 2.47641692 0.01994255
Cu 2.14463996 1.23820846 3.54871994
I 0.00000000 2.47641692 2.65093955
I 2.14463996 1.23820846 6.17971693
4
Lattice="2.555175359905685 0.0 0.0 -1.277587679952843 2.21284677280237 0.0 0.0 0.0 4.22477936855474" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-2653 q_mesh="_JSON [19, 19, 15]" name=BN symm.no=186 pbc="T T T"
B 0.00000000 1.47523118 4.21344790
B 1.27758768 0.73761559 2.10105821
N 0.00000000 1.47523118 2.63069468
N 1.27758768 0.73761559 0.51830500
4
Lattice="4.36416165 0.0 0.0 -2.18208082 3.77947486 0.0 0.0 0.0 7.17593435" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8884 q_mesh="_JSON [19, 19, 15]" name=ZnTe symm.no=186 pbc="T T T"
Zn -0.00000002 2.51964992 0.01640734
Zn 2.18208085 1.25982494 3.60437452
Te -0.00000002 2.51964992 2.69927471
Te 2.18208085 1.25982494 6.28724188
4
Lattice="3.819392875037852 0.0 0.0 -1.909696437518926 3.307691256816063 0.0 0.0 0.0 6.324732810939524" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1184046 q_mesh="_JSON [19, 19, 15]" name=CuCl symm.no=186 pbc="T T T"
Cu 0.00000000 2.20512750 0.03049515
Cu 1.90969644 1.10256375 3.19286155
Cl 0.00000000 2.20512750 2.36305562
Cl 1.90969644 1.10256375 5.52542202
4
Lattice="4.207382873834101 0.0 0.0 -2.103691436917051 3.643700452187907 0.0 0.0 0.0 6.89937868832384" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-966800 q_mesh="_JSON [19, 19, 15]" name=InP symm.no=186 pbc="T T T"
In 0.00000000 2.42913363 0.01233035
In 2.10369144 1.21456682 3.46201969
P 0.00000000 2.42913363 2.59869112
P 2.10369144 1.21456682 6.04838046
4
Lattice="3.848647213787554 0.0 0.0 -1.924323606893777 3.33302625734422 0.0 0.0 0.0 6.309693474882025" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-561286 q_mesh="_JSON [19, 19, 15]" name=ZnS symm.no=186 pbc="T T T"
Zn 0.00000000 2.22201750 0.01236801
Zn 1.92432361 1.11100875 3.16721475
S 0.00000000 2.22201750 2.37549123
S 1.92432361 1.11100875 5.53033796
4
Lattice="4.369382518204307 0.0 0.0 -2.184691259102153 3.78399625961655 0.0 0.0 0.0 7.165003476846829" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1007652 q_mesh="_JSON [19, 19, 15]" name=InAs symm.no=186 pbc="T T T"
In 0.00000000 2.52266417 0.01223967
In 2.18469126 1.26133209 3.59474141
As 0.00000000 2.52266417 2.69930564
As 2.18469126 1.26133209 6.28180737
4
Lattice="3.218492689884597 0.0 0.0 -1.609246344942299 2.787296431334572 0.0 0.0 0.0 5.243025907611203" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-804 q_mesh="_JSON [19, 19, 15]" name=GaN symm.no=186 pbc="T T T"
Ga 0.00000000 1.85819762 5.23450887
Ga 1.60924634 0.92909881 2.61299592
N 0.00000000 1.85819762 3.25919310
N 1.60924634 0.92909881 0.63768014
4
Lattice="3.128495535931362 0.0 0.0 -1.564247767965681 2.709356609742772 0.0 0.0 0.0 5.015356915531168" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-661 q_mesh="_JSON [19, 19, 15]" name=AlN symm.no=186 pbc="T T T"
Al 0.00000000 1.80623774 0.00390628
Al 1.56424777 0.90311887 2.51158474
N 0.00000000 1.80623774 3.10561501
N 1.56424777 0.90311887 0.59793655
4
Lattice="4.041975382103259 0.0 0.0 -2.02098769105163 3.500453362372735 0.0 0.0 0.0 6.63791696206733" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8881 q_mesh="_JSON [19, 19, 15]" name=AlAs symm.no=186 pbc="T T T"
Al 0.00000000 2.33363557 0.01234423
Al 2.02098769 1.16681779 3.33130271
As 0.00000000 2.33363557 2.49972889
As 2.02098769 1.16681779 5.81868737
4
Lattice="4.054074537129032 0.0 0.0 -2.027037268564516 3.51093153798938 0.0 0.0 0.0 6.672871430581501" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8883 q_mesh="_JSON [19, 19, 15]" name=GaAs symm.no=186 pbc="T T T"
Ga 0.00000000 2.34062103 0.01354321
Ga 2.02703727 1.17031051 3.34997892
As 0.00000000 2.34062103 2.51175818
As 2.02703727 1.17031051 5.84819389
8
Lattice="4.37949826250667 0.0 0.0 0.0 4.37949826250667 0.0 0.0 0.0 4.37949826250667" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-8062 q_mesh="_JSON [19, 19, 19]" name=SiC symm.no=216 pbc="T T T"
Si 0.00000000 0.00000000 0.00000000
Si 0.00000000 2.18974913 2.18974913
Si 2.18974913 0.00000000 2.18974913
Si 2.18974913 2.18974913 0.00000000
C 1.09487457 3.28462370 1.09487457
C 1.09487457 1.09487457 3.28462370
C 3.28462370 3.28462370 3.28462370
C 3.28462370 1.09487457 1.09487457
8
Lattice="4.876111846143554 0.0 0.0 0.0 4.876111846143554 0.0 0.0 0.0 4.876111846143554" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-422 q_mesh="_JSON [19, 19, 19]" name=BeS symm.no=216 pbc="T T T"
Be 0.00000000 0.00000000 0.00000000
Be 0.00000000 2.43805592 2.43805592
Be 2.43805592 0.00000000 2.43805592
Be 2.43805592 2.43805592 0.00000000
S 1.21902796 3.65708388 1.21902796
S 1.21902796 1.21902796 3.65708388
S 3.65708388 3.65708388 3.65708388
S 3.65708388 1.21902796 1.21902796
8
Lattice="6.20753548 0.0 0.0 0.0 6.20753548 0.0 0.0 0.0 6.20753548" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2691 q_mesh="_JSON [19, 19, 19]" name=CdSe symm.no=216 pbc="T T T"
Cd 0.00000000 0.00000000 0.00000000
Cd 0.00000000 3.10376774 3.10376774
Cd 3.10376774 0.00000000 3.10376774
Cd 3.10376774 3.10376774 0.00000000
Se 1.55188387 4.65565161 1.55188387
Se 1.55188387 1.55188387 4.65565161
Se 4.65565161 4.65565161 4.65565161
Se 4.65565161 1.55188387 1.55188387
8
Lattice="3.828027467328828 0.0 0.0 0.0 3.828027467328828 0.0 0.0 0.0 3.828027467328828" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1778 q_mesh="_JSON [19, 19, 19]" name=BeO symm.no=216 pbc="T T T"
Be 0.00000000 0.00000000 0.00000000
Be 0.00000000 1.91401373 1.91401373
Be 1.91401373 0.00000000 1.91401373
Be 1.91401373 1.91401373 0.00000000
O 0.95700687 2.87102060 0.95700687
O 0.95700687 0.95700687 2.87102060
O 2.87102060 2.87102060 2.87102060
O 2.87102060 0.95700687 0.95700687
8
Lattice="5.051420968141833 0.0 0.0 0.0 5.051420968141833 0.0 0.0 0.0 5.051420968141833" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-20411 q_mesh="_JSON [19, 19, 19]" name=InN symm.no=216 pbc="T T T"
In 0.00000000 0.00000000 0.00000000
In 0.00000000 2.52571048 2.52571048
In 2.52571048 0.00000000 2.52571048
In 2.52571048 2.52571048 0.00000000
N 1.26285524 3.78856573 1.26285524
N 1.26285524 1.26285524 3.78856573
N 3.78856573 3.78856573 3.78856573
N 3.78856573 1.26285524 1.26285524
8
Lattice="5.505738564319521 0.0 0.0 0.0 5.505738564319521 0.0 0.0 0.0 5.505738564319521" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2490 q_mesh="_JSON [19, 19, 19]" name=GaP symm.no=216 pbc="T T T"
Ga 0.00000000 0.00000000 0.00000000
Ga 0.00000000 2.75286928 2.75286928
Ga 2.75286928 0.00000000 2.75286928
Ga 2.75286928 2.75286928 0.00000000
P 1.37643464 4.12930392 1.37643464
P 1.37643464 1.37643464 4.12930392
P 4.12930392 4.12930392 4.12930392
P 4.12930392 1.37643464 1.37643464
8
Lattice="6.625094531580616 0.0 0.0 0.0 6.625094531580616 0.0 0.0 0.0 6.625094531580616" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-406 q_mesh="_JSON [19, 19, 19]" name=CdTe symm.no=216 pbc="T T T"
Cd 0.00000000 0.00000000 0.00000000
Cd 0.00000000 3.31254727 3.31254727
Cd 3.31254727 0.00000000 3.31254727
Cd 3.31254727 3.31254727 0.00000000
Te 1.65627363 4.96882090 1.65627363
Te 1.65627363 1.65627363 4.96882090
Te 4.96882090 4.96882090 4.96882090
Te 4.96882090 1.65627363 1.65627363
8
Lattice="4.807115690357836 0.0 0.0 0.0 4.807115690357836 0.0 0.0 0.0 4.807115690357836" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-10044 q_mesh="_JSON [19, 19, 19]" name=BAs symm.no=216 pbc="T T T"
B 0.00000000 0.00000000 0.00000000
B 0.00000000 2.40355785 2.40355785
B 2.40355785 0.00000000 2.40355785
B 2.40355785 2.40355785 0.00000000
As 1.20177892 3.60533677 1.20177892
As 1.20177892 1.20177892 3.60533677
As 3.60533677 3.60533677 3.60533677
As 3.60533677 1.20177892 1.20177892
8
Lattice="5.937274929173393 0.0 0.0 0.0 5.937274929173393 0.0 0.0 0.0 5.937274929173393" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2469 q_mesh="_JSON [19, 19, 19]" name=CdS symm.no=216 pbc="T T T"
Cd 0.00000000 0.00000000 0.00000000
Cd 0.00000000 2.96863746 2.96863746
Cd 2.96863746 0.00000000 2.96863746
Cd 2.96863746 2.96863746 0.00000000
S 1.48431873 4.45295620 1.48431873
S 1.48431873 1.48431873 4.45295620
S 4.45295620 4.45295620 4.45295620
S 4.45295620 1.48431873 1.48431873
8
Lattice="4.019232858742986 0.0 0.0 0.0 4.019232858742986 0.0 0.0 0.0 4.019232858742986" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=no-mp-2 q_mesh="_JSON [19, 19, 19]" name=CuH symm.no=216 pbc="T T T"
Cu 0.00000000 0.00000000 0.00000000
Cu 0.00000000 2.00961643 2.00961643
Cu 2.00961643 0.00000000 2.00961643
Cu 2.00961643 2.00961643 0.00000000
H 1.00480821 3.01442464 1.00480821
H 1.00480821 1.00480821 3.01442464
H 3.01442464 3.01442464 3.01442464
H 3.01442464 1.00480821 1.00480821
8
Lattice="6.513484844930318 0.0 0.0 0.0 6.513484844930318 0.0 0.0 0.0 6.513484844930318" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-13033 q_mesh="_JSON [19, 19, 19]" name=MgTe symm.no=216 pbc="T T T"
Mg 0.00000000 0.00000000 0.00000000
Mg 0.00000000 3.25674242 3.25674242
Mg 3.25674242 0.00000000 3.25674242
Mg 3.25674242 3.25674242 0.00000000
Te 1.62837121 4.88511363 1.62837121
Te 1.62837121 1.62837121 4.88511363
Te 4.88511363 4.88511363 4.88511363
Te 4.88511363 1.62837121 1.62837121
8
Lattice="5.668512426721681 0.0 0.0 0.0 5.668512426721681 0.0 0.0 0.0 5.668512426721681" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-252 q_mesh="_JSON [19, 19, 19]" name=BeTe symm.no=216 pbc="T T T"
Be 0.00000000 0.00000000 0.00000000
Be 0.00000000 2.83425621 2.83425621
Be 2.83425621 0.00000000 2.83425621
Be 2.83425621 2.83425621 0.00000000
Te 1.41712811 4.25138432 1.41712811
Te 1.41712811 1.41712811 4.25138432
Te 4.25138432 4.25138432 4.25138432
Te 4.25138432 1.41712811 1.41712811
8
Lattice="5.182134934021509 0.0 0.0 0.0 5.182134934021509 0.0 0.0 0.0 5.182134934021509" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1541 q_mesh="_JSON [19, 19, 19]" name=BeSe symm.no=216 pbc="T T T"
Be 0.00000000 0.00000000 0.00000000
Be 0.00000000 2.59106747 2.59106747
Be 2.59106747 0.00000000 2.59106747
Be 2.59106747 2.59106747 0.00000000
Se 1.29553373 3.88660120 1.29553373
Se 1.29553373 1.29553373 3.88660120
Se 3.88660120 3.88660120 3.88660120
Se 3.88660120 1.29553373 1.29553373
8
Lattice="6.633446107669624 0.0 0.0 0.0 6.633446107669624 0.0 0.0 0.0 6.633446107669624" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-20012 q_mesh="_JSON [19, 19, 19]" name=InSb symm.no=216 pbc="T T T"
In 0.00000000 0.00000000 0.00000000
In 0.00000000 3.31672305 3.31672305
In 3.31672305 0.00000000 3.31672305
In 3.31672305 3.31672305 0.00000000
Sb 1.65836153 4.97508458 1.65836153
Sb 1.65836153 1.65836153 4.97508458
Sb 4.97508458 4.97508458 4.97508458
Sb 4.97508458 1.65836153 1.65836153
8
Lattice="6.215778139611429 0.0 0.0 0.0 6.215778139611429 0.0 0.0 0.0 6.215778139611429" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1156 q_mesh="_JSON [19, 19, 19]" name=GaSb symm.no=216 pbc="T T T"
Ga 0.00000000 0.00000000 0.00000000
Ga 0.00000000 3.10788907 3.10788907
Ga 3.10788907 0.00000000 3.10788907
Ga 3.10788907 3.10788907 0.00000000
Sb 1.55394453 4.66183360 1.55394453
Sb 1.55394453 1.55394453 4.66183360
Sb 4.66183360 4.66183360 4.66183360
Sb 4.66183360 1.55394453 1.55394453
8
Lattice="6.232556572716318 0.0 0.0 0.0 6.232556572716318 0.0 0.0 0.0 6.232556572716318" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2624 q_mesh="_JSON [19, 19, 19]" name=AlSb symm.no=216 pbc="T T T"
Al 0.00000000 0.00000000 0.00000000
Al 0.00000000 3.11627829 3.11627829
Al 3.11627829 0.00000000 3.11627829
Al 3.11627829 3.11627829 0.00000000
Sb 1.55813914 4.67441743 1.55813914
Sb 1.55813914 1.55813914 4.67441743
Sb 4.67441743 4.67441743 4.67441743
Sb 4.67441743 1.55813914 1.55813914
8
Lattice="6.609589588323182 0.0 0.0 0.0 6.609589588323182 0.0 0.0 0.0 6.609589588323182" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22925 q_mesh="_JSON [19, 19, 19]" name=AgI symm.no=216 pbc="T T T"
Ag 0.00000000 0.00000000 0.00000000
Ag 0.00000000 3.30479479 3.30479479
Ag 3.30479479 0.00000000 3.30479479
Ag 3.30479479 3.30479479 0.00000000
I 1.65239740 4.95719219 1.65239740
I 1.65239740 1.65239740 4.95719219
I 4.95719219 4.95719219 4.95719219
I 4.95719219 1.65239740 1.65239740
8
Lattice="4.628437447512341 0.0 0.0 0.0 4.628437447512341 0.0 0.0 0.0 4.628437447512341" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1986 q_mesh="_JSON [19, 19, 19]" name=ZnO symm.no=216 pbc="T T T"
Zn 0.00000000 0.00000000 0.00000000
Zn 0.00000000 2.31421872 2.31421872
Zn 2.31421872 0.00000000 2.31421872
Zn 2.31421872 2.31421872 0.00000000
O 1.15710936 3.47132809 1.15710936
O 1.15710936 1.15710936 3.47132809
O 3.47132809 3.47132809 3.47132809
O 3.47132809 1.15710936 1.15710936
8
Lattice="4.546352208074392 0.0 0.0 0.0 4.546352208074392 0.0 0.0 0.0 4.546352208074392" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1479 q_mesh="_JSON [19, 19, 19]" name=BP symm.no=216 pbc="T T T"
B 0.00000000 0.00000000 0.00000000
B 0.00000000 2.27317610 2.27317610
B 2.27317610 0.00000000 2.27317610
B 2.27317610 2.27317610 0.00000000
P 1.13658805 3.40976416 1.13658805
P 1.13658805 1.13658805 3.40976416
P 3.40976416 3.40976416 3.40976416
P 3.40976416 1.13658805 1.13658805
8
Lattice="5.505656890283814 0.0 0.0 0.0 5.505656890283814 0.0 0.0 0.0 5.505656890283814" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1550 q_mesh="_JSON [19, 19, 19]" name=AlP symm.no=216 pbc="T T T"
Al 0.00000000 0.00000000 0.00000000
Al 0.00000000 2.75282845 2.75282845
Al 2.75282845 0.00000000 2.75282845
Al 2.75282845 2.75282845 0.00000000
P 1.37641422 4.12924267 1.37641422
P 1.37641422 1.37641422 4.12924267
P 4.12924267 4.12924267 4.12924267
P 4.12924267 1.37641422 1.37641422
8
Lattice="5.725456649742374 0.0 0.0 0.0 5.725456649742374 0.0 0.0 0.0 5.725456649742374" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22913 q_mesh="_JSON [19, 19, 19]" name=CuBr symm.no=216 pbc="T T T"
Cu 0.00000000 0.00000000 0.00000000
Cu 0.00000000 2.86272832 2.86272832
Cu 2.86272832 0.00000000 2.86272832
Cu 2.86272832 2.86272832 0.00000000
Br 1.43136416 4.29409249 1.43136416
Br 1.43136416 1.43136416 4.29409249
Br 4.29409249 4.29409249 4.29409249
Br 4.29409249 1.43136416 1.43136416
8
Lattice="5.740347153366097 0.0 0.0 0.0 5.740347153366097 0.0 0.0 0.0 5.740347153366097" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1190 q_mesh="_JSON [19, 19, 19]" name=ZnSe symm.no=216 pbc="T T T"
Zn 0.00000000 0.00000000 0.00000000
Zn 0.00000000 2.87017358 2.87017358
Zn 2.87017358 0.00000000 2.87017358
Zn 2.87017358 2.87017358 0.00000000
Se 1.43508679 4.30526037 1.43508679
Se 1.43508679 1.43508679 4.30526037
Se 4.30526037 4.30526037 4.30526037
Se 4.30526037 1.43508679 1.43508679
8
Lattice="6.080171993206223 0.0 0.0 0.0 6.080171993206223 0.0 0.0 0.0 6.080171993206223" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22895 q_mesh="_JSON [19, 19, 19]" name=CuI symm.no=216 pbc="T T T"
Cu 0.00000000 0.00000000 0.00000000
Cu 0.00000000 3.04008600 3.04008600
Cu 3.04008600 0.00000000 3.04008600
Cu 3.04008600 3.04008600 0.00000000
I 1.52004300 4.56012899 1.52004300
I 1.52004300 1.52004300 4.56012899
I 4.56012899 4.56012899 4.56012899
I 4.56012899 1.52004300 1.52004300
8
Lattice="3.625348545595646 0.0 0.0 0.0 3.625348545595646 0.0 0.0 0.0 3.625348545595646" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1639 q_mesh="_JSON [19, 19, 19]" name=BN symm.no=216 pbc="T T T"
B 0.00000000 0.00000000 0.00000000
B 0.00000000 1.81267427 1.81267427
B 1.81267427 0.00000000 1.81267427
B 1.81267427 1.81267427 0.00000000
N 0.90633714 2.71901141 0.90633714
N 0.90633714 0.90633714 2.71901141
N 2.71901141 2.71901141 2.71901141
N 2.71901141 0.90633714 0.90633714
8
Lattice="6.18371618857359 0.0 0.0 0.0 6.18371618857359 0.0 0.0 0.0 6.18371618857359" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2176 q_mesh="_JSON [19, 19, 19]" name=ZnTe symm.no=216 pbc="T T T"
Zn 0.00000000 0.00000000 0.00000000
Zn 0.00000000 3.09185809 3.09185809
Zn 3.09185809 0.00000000 3.09185809
Zn 3.09185809 3.09185809 0.00000000
Te 1.54592905 4.63778714 1.54592905
Te 1.54592905 1.54592905 4.63778714
Te 4.63778714 4.63778714 4.63778714
Te 4.63778714 1.54592905 1.54592905
8
Lattice="5.425767890681763 0.0 0.0 0.0 5.425767890681763 0.0 0.0 0.0 5.425767890681763" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22914 q_mesh="_JSON [19, 19, 19]" name=CuCl symm.no=216 pbc="T T T"
Cu 0.00000000 0.00000000 0.00000000
Cu 0.00000000 2.71288395 2.71288395
Cu 2.71288395 0.00000000 2.71288395
Cu 2.71288395 2.71288395 0.00000000
Cl 1.35644197 4.06932592 1.35644197
Cl 1.35644197 1.35644197 4.06932592
Cl 4.06932592 4.06932592 4.06932592
Cl 4.06932592 1.35644197 1.35644197
8
Lattice="5.95839096 0.0 0.0 0.0 5.95839096 0.0 0.0 0.0 5.95839096" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-20351 q_mesh="_JSON [19, 19, 19]" name=InP symm.no=216 pbc="T T T"
In 0.00000000 0.00000000 0.00000000
In 0.00000000 2.97919548 2.97919548
In 2.97919548 0.00000000 2.97919548
In 2.97919548 2.97919548 0.00000000
P 1.48959774 4.46879322 1.48959774
P 1.48959774 1.48959774 4.46879322
P 4.46879322 4.46879322 4.46879322
P 4.46879322 1.48959774 1.48959774
8
Lattice="5.447745940068871 0.0 0.0 0.0 5.447745940068871 0.0 0.0 0.0 5.447745940068871" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-10695 q_mesh="_JSON [19, 19, 19]" name=ZnS symm.no=216 pbc="T T T"
Zn 0.00000000 0.00000000 0.00000000
Zn 0.00000000 2.72387297 2.72387297
Zn 2.72387297 0.00000000 2.72387297
Zn 2.72387297 2.72387297 0.00000000
S 1.36193649 4.08580946 1.36193649
S 1.36193649 1.36193649 4.08580946
S 4.08580946 4.08580946 4.08580946
S 4.08580946 1.36193649 1.36193649
8
Lattice="6.186879976507591 0.0 0.0 0.0 6.186879976507591 0.0 0.0 0.0 6.186879976507591" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-20305 q_mesh="_JSON [19, 19, 19]" name=InAs symm.no=216 pbc="T T T"
In 0.00000000 0.00000000 0.00000000
In 0.00000000 3.09343999 3.09343999
In 3.09343999 0.00000000 3.09343999
In 3.09343999 3.09343999 0.00000000
As 1.54671999 4.64015998 1.54671999
As 1.54671999 1.54671999 4.64015998
As 4.64015998 4.64015998 4.64015998
As 4.64015998 1.54671999 1.54671999
8
Lattice="4.548623840525299 0.0 0.0 0.0 4.548623840525299 0.0 0.0 0.0 4.548623840525299" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-830 q_mesh="_JSON [19, 19, 19]" name=GaN symm.no=216 pbc="T T T"
Ga 0.00000000 0.00000000 0.00000000
Ga 0.00000000 2.27431192 2.27431192
Ga 2.27431192 0.00000000 2.27431192
Ga 2.27431192 2.27431192 0.00000000
N 1.13715596 3.41146788 1.13715596
N 1.13715596 1.13715596 3.41146788
N 3.41146788 3.41146788 3.41146788
N 3.41146788 1.13715596 1.13715596
8
Lattice="4.400798576695656 0.0 0.0 0.0 4.400798576695656 0.0 0.0 0.0 4.400798576695656" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1700 q_mesh="_JSON [19, 19, 19]" name=AlN symm.no=216 pbc="T T T"
Al 0.00000000 0.00000000 0.00000000
Al 0.00000000 2.20039929 2.20039929
Al 2.20039929 0.00000000 2.20039929
Al 2.20039929 2.20039929 0.00000000
N 1.10019964 3.30059893 1.10019964
N 1.10019964 1.10019964 3.30059893
N 3.30059893 3.30059893 3.30059893
N 3.30059893 1.10019964 1.10019964
8
Lattice="5.726771081658289 0.0 0.0 0.0 5.726771081658289 0.0 0.0 0.0 5.726771081658289" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2172 q_mesh="_JSON [19, 19, 19]" name=AlAs symm.no=216 pbc="T T T"
Al 0.00000000 0.00000000 0.00000000
Al 0.00000000 2.86338554 2.86338554
Al 2.86338554 0.00000000 2.86338554
Al 2.86338554 2.86338554 0.00000000
As 1.43169277 4.29507831 1.43169277
As 1.43169277 1.43169277 4.29507831
As 4.29507831 4.29507831 4.29507831
As 4.29507831 1.43169277 1.43169277
8
Lattice="5.747701400602993 0.0 0.0 0.0 5.747701400602993 0.0 0.0 0.0 5.747701400602993" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2534 q_mesh="_JSON [19, 19, 19]" name=GaAs symm.no=216 pbc="T T T"
Ga 0.00000000 0.00000000 0.00000000
Ga 0.00000000 2.87385070 2.87385070
Ga 2.87385070 0.00000000 2.87385070
Ga 2.87385070 2.87385070 0.00000000
As 1.43692535 4.31077605 1.43692535
As 1.43692535 1.43692535 4.31077605
As 4.31077605 4.31077605 4.31077605
As 4.31077605 1.43692535 1.43692535
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