mp-14374-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.9388904100000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.9694452099999999, 6.8752807799999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.8789092499999995 ] # c
points:
- symbol: N # 1
coordinates: [ 0.5415972600000000, 0.4584027400000000, 0.2575136100000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.5415972600000000, 0.0831945300000000, 0.2575136100000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.9168054700000000, 0.4584027400000000, 0.2575136100000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.7498612000000000, 0.8749305900000000, 0.0758197200000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.1250694100000000, 0.8749305900000000, 0.0758197200000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.1250694100000000, 0.2501388000000000, 0.0758197200000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.2082639200000000, 0.7917360800000000, 0.5908469400000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.2082639200000000, 0.4165278700000000, 0.5908469400000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.5834721300000000, 0.7917360800000000, 0.5908469400000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.4165278700000000, 0.2082639200000000, 0.4091530600000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.7917360800000000, 0.2082639200000000, 0.4091530600000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.7917360800000000, 0.5834721300000000, 0.4091530600000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.8749305900000000, 0.1250694100000000, 0.9241802800000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.8749305900000000, 0.7498612000000000, 0.9241802800000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.2501388000000000, 0.1250694100000000, 0.9241802800000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.0831945300000000, 0.5415972600000000, 0.7424863900000001 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.4584027400000000, 0.5415972600000000, 0.7424863900000001 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.4584027400000000, 0.9168054700000000, 0.7424863900000001 ]
mass: 14.006700
- symbol: O # 19
coordinates: [ 0.7528269399999999, 0.8764134600000000, 0.1590454900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9138397300000000, 0.4569198800000000, 0.1742878400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5430801200000001, 0.0861602700000000, 0.1742878400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5430801200000001, 0.4569198800000000, 0.1742878400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2050564300000000, 0.7949435700000000, 0.0363209400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2050564300000000, 0.4101128400000000, 0.0363209400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5898871600000000, 0.7949435700000000, 0.0363209400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0767795000000000, 0.5383897600000001, 0.2970123900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4616102400000000, 0.5383897600000001, 0.2970123900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4616102400000000, 0.9232205000000000, 0.2970123900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1235865400000000, 0.8764134600000000, 0.1590454900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1235865400000000, 0.2471730600000000, 0.1590454900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4194936000000000, 0.2097467900000000, 0.4923788300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5805064000000000, 0.7902532100000000, 0.5076211700000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.2097467900000000, 0.4194936000000000, 0.5076211700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2097467900000000, 0.7902532100000000, 0.5076211700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8717231000000000, 0.1282769000000000, 0.3696542700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8717231000000000, 0.7434461700000000, 0.3696542700000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.2565538300000000, 0.1282769000000000, 0.3696542700000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7434461700000000, 0.8717231000000000, 0.6303457300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1282769000000000, 0.8717231000000000, 0.6303457300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1282769000000000, 0.2565538300000000, 0.6303457300000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.7902532100000000, 0.2097467900000000, 0.4923788300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7902532100000000, 0.5805064000000000, 0.4923788300000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.0861602700000000, 0.5430801200000001, 0.8257121600000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.2471730600000000, 0.1235865400000000, 0.8409545100000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.8764134600000000, 0.7528269399999999, 0.8409545100000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8764134600000000, 0.1235865400000000, 0.8409545100000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.5383897600000001, 0.4616102400000000, 0.7029876100000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5383897600000001, 0.0767795000000000, 0.7029876100000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.9232205000000000, 0.4616102400000000, 0.7029876100000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.4101128400000000, 0.2050564300000000, 0.9636790600000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.7949435700000000, 0.2050564300000000, 0.9636790600000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.7949435700000000, 0.5898871600000000, 0.9636790600000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.4569198800000000, 0.5430801200000001, 0.8257121600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.4569198800000000, 0.9138397300000000, 0.8257121600000000 ]
mass: 15.999400
- symbol: Na # 55
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4010718600000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9322614700000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7344051900000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2655948100000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 61
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0677385300000000 ]
mass: 22.989769
- symbol: Na # 62
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5989281400000001 ]
mass: 22.989769
- symbol: Na # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 22.989769
- symbol: Rh # 64
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 102.905500
- symbol: Rh # 65
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 102.905500
- symbol: Rh # 66
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 102.905500
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
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.