mp-16777-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.2330168300000004, 0.0000000000000000, -0.0048273500000000 ] # a
- [ 0.0000000000000000, 7.7014945700000004, 0.0000000000000000 ] # b
- [ -3.4549867299999999, 0.0000000000000000, 8.6774727499999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8127514400000000, 0.3056350700000000, 0.3787035400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1872485600000000, 0.8056350700000000, 0.1212964600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1872485600000000, 0.6943649300000000, 0.6212964600000001 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8127514400000000, 0.1943649300000000, 0.8787035399999999 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3071449600000000, 0.2091887700000000, 0.3788436300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6928550400000000, 0.7091887700000000, 0.1211563700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6928550400000000, 0.7908112300000000, 0.6211563700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3071449600000000, 0.2908112300000000, 0.8788436300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8566001900000000, 0.1031026700000000, 0.6002562500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1433998100000000, 0.6031026700000000, 0.8997437500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1433998100000000, 0.8968973300000000, 0.3997437500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8566001900000000, 0.3968973300000000, 0.1002562500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5001402800000000, 0.0814605300000000, 0.6447062400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4998597200000000, 0.5814605300000000, 0.8552937600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4998597200000000, 0.9185394700000000, 0.3552937600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5001402800000000, 0.4185394700000000, 0.1447062400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6223127600000000, 0.1442032300000000, 0.0593068600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3776872400000000, 0.6442032300000000, 0.4406931400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3776872400000000, 0.8557967700000000, 0.9406931400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6223127600000000, 0.3557967700000000, 0.5593068600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9764377300000000, 0.0838150800000000, 0.1565542600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0235622700000000, 0.5838150800000000, 0.3434457400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0235622700000000, 0.9161849200000000, 0.8434457400000001 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9764377300000000, 0.4161849200000000, 0.6565542599999999 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3128817700000000, 0.1353409900000000, 0.1130703300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6871182300000001, 0.6353409900000000, 0.3869296700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6871182300000001, 0.8646590100000000, 0.8869296700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3128817700000000, 0.3646590100000000, 0.6130703300000000 ]
mass: 15.999400
- symbol: Na # 29
coordinates: [ 0.7908920500000000, 0.5251284500000000, 0.7973279800000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.2091079500000000, 0.0251284500000000, 0.7026720200000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.2091079500000000, 0.4748715500000000, 0.2026720200000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.7908920500000000, 0.9748715500000000, 0.2973279800000000 ]
mass: 22.989769
- symbol: Al # 33
coordinates: [ 0.2397847300000000, 0.0093388800000000, 0.2529963100000000 ]
mass: 26.981539
- symbol: Al # 34
coordinates: [ 0.7602152700000000, 0.5093388800000000, 0.2470036900000000 ]
mass: 26.981539
- symbol: Al # 35
coordinates: [ 0.7602152700000000, 0.9906611200000000, 0.7470036900000000 ]
mass: 26.981539
- symbol: Al # 36
coordinates: [ 0.2397847300000000, 0.4906611200000000, 0.7529963100000000 ]
mass: 26.981539
- symbol: P # 37
coordinates: [ 0.4269893300000000, 0.2456490300000000, 0.5478822800000001 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.5730106700000001, 0.7456490300000000, 0.9521177199999999 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.5730106700000001, 0.7543509700000000, 0.4521177200000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.4269893300000000, 0.2543509700000000, 0.0478822800000000 ]
mass: 30.973762
- symbol: P # 41
coordinates: [ 0.8292076600000000, 0.2927895700000000, 0.5455935800000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.1707923400000000, 0.7927895700000001, 0.9544064200000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.1707923400000000, 0.7072104299999999, 0.4544064200000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.8292076600000000, 0.2072104300000000, 0.0455935800000000 ]
mass: 30.973762
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
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.