mp-6046-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.3224757900000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.6612378799999998, 8.0735008599999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.9674334899999995 ] # c
points:
- symbol: C # 1
coordinates: [ 0.0767095300000000, 0.7472437100000000, 0.1281948300000000 ]
mass: 12.010700
- symbol: C # 2
coordinates: [ 0.6705341700000000, 0.9232904700000000, 0.1281948300000000 ]
mass: 12.010700
- symbol: C # 3
coordinates: [ 0.2527562900000000, 0.3294658300000000, 0.1281948300000000 ]
mass: 12.010700
- symbol: C # 4
coordinates: [ 0.9232904700000000, 0.6705341700000000, 0.3718051700000000 ]
mass: 12.010700
- symbol: C # 5
coordinates: [ 0.3294658300000000, 0.2527562900000000, 0.3718051700000000 ]
mass: 12.010700
- symbol: C # 6
coordinates: [ 0.7472437100000000, 0.0767095300000000, 0.3718051700000000 ]
mass: 12.010700
- symbol: C # 7
coordinates: [ 0.9232904700000000, 0.2527562900000000, 0.8718051700000000 ]
mass: 12.010700
- symbol: C # 8
coordinates: [ 0.3294658300000000, 0.0767095300000000, 0.8718051700000000 ]
mass: 12.010700
- symbol: C # 9
coordinates: [ 0.7472437100000000, 0.6705341700000000, 0.8718051700000000 ]
mass: 12.010700
- symbol: C # 10
coordinates: [ 0.0767095300000000, 0.3294658300000000, 0.6281948300000000 ]
mass: 12.010700
- symbol: C # 11
coordinates: [ 0.6705341700000000, 0.7472437100000000, 0.6281948300000000 ]
mass: 12.010700
- symbol: C # 12
coordinates: [ 0.2527562900000000, 0.9232904700000000, 0.6281948300000000 ]
mass: 12.010700
- symbol: O # 13
coordinates: [ 0.1437307300000000, 0.3773175200000000, 0.1422999900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2335867800000000, 0.8562692700000000, 0.1422999900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6226824800000000, 0.7664132200000000, 0.1422999900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8562692700000000, 0.2335867800000000, 0.3577000100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7664132200000000, 0.6226824800000000, 0.3577000100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3773175200000000, 0.1437307300000000, 0.3577000100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8562692700000000, 0.6226824800000000, 0.8577000100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7664132200000000, 0.1437307300000000, 0.8577000100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3773175200000000, 0.2335867800000000, 0.8577000100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1437307300000000, 0.7664132200000000, 0.6422999900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2335867800000000, 0.3773175200000000, 0.6422999900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6226824800000000, 0.8562692700000000, 0.6422999900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0478153500000000, 0.5953635900000001, 0.1189035800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5475482300000000, 0.9521846500000000, 0.1189035800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4046364100000000, 0.4524517700000000, 0.1189035800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9521846500000000, 0.5475482300000000, 0.3810964200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4524517700000000, 0.4046364100000000, 0.3810964200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5953635900000001, 0.0478153500000000, 0.3810964200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9521846500000000, 0.4046364100000000, 0.8810964200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4524517700000000, 0.0478153500000000, 0.8810964200000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5953635900000001, 0.5475482300000000, 0.8810964200000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0478153500000000, 0.4524517700000000, 0.6189035800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5475482300000000, 0.5953635900000001, 0.6189035800000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4046364100000000, 0.9521846500000000, 0.6189035800000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.9647093600000000, 0.7853929400000000, 0.1230174300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8206835800000000, 0.0352906400000000, 0.1230174300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2146070600000000, 0.1793164200000000, 0.1230174300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.0352906400000000, 0.8206835800000000, 0.3769825700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1793164200000000, 0.2146070600000000, 0.3769825700000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7853929400000000, 0.9647093600000000, 0.3769825700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.0352906400000000, 0.2146070600000000, 0.8769825700000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1793164200000000, 0.9647093600000000, 0.8769825700000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.7853929400000000, 0.8206835800000000, 0.8769825700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.9647093600000000, 0.1793164200000000, 0.6230174300000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.8206835800000000, 0.7853929400000000, 0.6230174300000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.2146070600000000, 0.0352906400000000, 0.6230174300000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5135103000000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9864897000000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4864897000000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0135103000000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2276366600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2723633400000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7723633400000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7276366600000000 ]
mass: 15.999400
- symbol: Na # 57
coordinates: [ 0.8702952300000000, 0.3080154200000000, 0.1249131200000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.4377202100000000, 0.1297047700000000, 0.1249131200000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.6919845800000000, 0.5622797899999999, 0.1249131200000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.1297047700000000, 0.4377202100000000, 0.3750868800000000 ]
mass: 22.989769
- symbol: Na # 61
coordinates: [ 0.5622797899999999, 0.6919845800000000, 0.3750868800000000 ]
mass: 22.989769
- symbol: Na # 62
coordinates: [ 0.3080154200000000, 0.8702952300000000, 0.3750868800000000 ]
mass: 22.989769
- symbol: Na # 63
coordinates: [ 0.1297047700000000, 0.6919845800000000, 0.8750868800000000 ]
mass: 22.989769
- symbol: Na # 64
coordinates: [ 0.5622797899999999, 0.8702952300000000, 0.8750868800000000 ]
mass: 22.989769
- symbol: Na # 65
coordinates: [ 0.3080154200000000, 0.4377202100000000, 0.8750868800000000 ]
mass: 22.989769
- symbol: Na # 66
coordinates: [ 0.8702952300000000, 0.5622797899999999, 0.6249131200000000 ]
mass: 22.989769
- symbol: Na # 67
coordinates: [ 0.4377202100000000, 0.3080154200000000, 0.6249131200000000 ]
mass: 22.989769
- symbol: Na # 68
coordinates: [ 0.6919845800000000, 0.1297047700000000, 0.6249131200000000 ]
mass: 22.989769
- symbol: Na # 69
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 70
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 71
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 72
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: U # 73
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3706411900000000 ]
mass: 238.028910
- symbol: U # 74
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1293588100000000 ]
mass: 238.028910
- symbol: U # 75
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6293588100000000 ]
mass: 238.028910
- symbol: U # 76
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8706411900000000 ]
mass: 238.028910
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.