| 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 | |