mp-11165-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.2177724300000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.7297778099999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.6829780400000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2348145600000000, 0.8910013700000000, 0.5420690300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2101405900000000, 0.7817727600000000, 0.3681459800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7898594100000000, 0.7817727600000000, 0.1318540200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2898594100000000, 0.7182272400000000, 0.8681459800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2898594100000000, 0.2817727600000000, 0.3681459800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7898594100000000, 0.2182272400000000, 0.6318540200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2101405900000000, 0.2182272400000000, 0.8681459800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7101405900000000, 0.2817727600000000, 0.1318540200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0863873500000000, 0.6019025400000000, 0.6075263500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5863873500000000, 0.8980974600000000, 0.3924736500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4136126500000000, 0.8980974600000000, 0.1075263500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9136126500000000, 0.6019025400000000, 0.8924736500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9136126500000000, 0.3980974600000000, 0.3924736500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4136126500000000, 0.1019025400000000, 0.6075263500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5863873500000000, 0.1019025400000000, 0.8924736500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0863873500000000, 0.3980974600000000, 0.1075263500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7348145600000000, 0.6089986300000000, 0.4579309700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7101405900000000, 0.7182272400000000, 0.6318540200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7651854400000000, 0.8910013700000000, 0.9579309700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6467338800000000, 0.4641342900000000, 0.1527537500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2651854400000000, 0.3910013700000000, 0.5420690300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7651854400000000, 0.1089986300000000, 0.4579309700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2348145600000000, 0.1089986300000000, 0.0420690300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7348145600000000, 0.3910013700000000, 0.9579309700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6467338800000000, 0.5358657100000001, 0.6527537500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1467338800000000, 0.9641342899999999, 0.3472462500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8532661200000000, 0.9641342899999999, 0.1527537500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3532661200000000, 0.5358657100000001, 0.8472462500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3532661200000000, 0.4641342900000000, 0.3472462500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8532661200000000, 0.0358657100000000, 0.6527537500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1467338800000000, 0.0358657100000000, 0.8472462500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2651854400000000, 0.6089986300000000, 0.0420690300000000 ]
mass: 15.999400
- symbol: F # 33
coordinates: [ 0.5000000000000000, 0.3767735400000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.0000000000000000, 0.1232264600000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.5000000000000000, 0.6232264600000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.0000000000000000, 0.8767735400000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.0000000000000000, 0.4105019100000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.5000000000000000, 0.0894980900000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.0000000000000000, 0.5894980900000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.5000000000000000, 0.9105019100000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: Na # 41
coordinates: [ 0.7606704900000000, 0.7460705200000000, 0.3287032500000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.2606704900000000, 0.2460705200000000, 0.1712967500000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.7393295100000000, 0.2460705200000000, 0.3287032500000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.2393295100000000, 0.2539294800000000, 0.6712967500000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.2393295100000000, 0.7460705200000000, 0.1712967500000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.7393295100000000, 0.7539294800000000, 0.8287032500000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.2606704900000000, 0.7539294800000000, 0.6712967500000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.7606704900000000, 0.2539294800000000, 0.8287032500000000 ]
mass: 22.989769
- symbol: Na # 49
coordinates: [ 0.7433901000000001, 0.6229268900000000, 0.0807547200000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.2433901000000000, 0.8770731100000000, 0.9192452800000001 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.7566098999999999, 0.8770731100000000, 0.5807547199999999 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.7433901000000001, 0.3770731100000000, 0.5807547199999999 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.2566099000000000, 0.3770731100000000, 0.9192452800000001 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.7566098999999999, 0.1229268900000000, 0.0807547200000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.2433901000000000, 0.1229268900000000, 0.4192452800000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.2566099000000000, 0.6229268900000000, 0.4192452800000000 ]
mass: 22.989769
- symbol: Mg # 57
coordinates: [ 0.7214843800000000, 0.5132487999999999, 0.3235255300000000 ]
mass: 24.305000
- symbol: Mg # 58
coordinates: [ 0.2214843800000000, 0.9867512000000001, 0.6764744700000000 ]
mass: 24.305000
- symbol: Mg # 59
coordinates: [ 0.7785156200000000, 0.9867512000000001, 0.8235255300000000 ]
mass: 24.305000
- symbol: Mg # 60
coordinates: [ 0.2785156200000000, 0.5132487999999999, 0.1764744700000000 ]
mass: 24.305000
- symbol: Mg # 61
coordinates: [ 0.2785156200000000, 0.4867512000000000, 0.6764744700000000 ]
mass: 24.305000
- symbol: Mg # 62
coordinates: [ 0.7785156200000000, 0.0132488000000000, 0.3235255300000000 ]
mass: 24.305000
- symbol: Mg # 63
coordinates: [ 0.2214843800000000, 0.0132488000000000, 0.1764744700000000 ]
mass: 24.305000
- symbol: Mg # 64
coordinates: [ 0.7214843800000000, 0.4867512000000000, 0.8235255300000000 ]
mass: 24.305000
- symbol: P # 65
coordinates: [ 0.7927905100000000, 0.3821669000000000, 0.0877032700000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.2927905100000000, 0.1178331000000000, 0.9122967300000000 ]
mass: 30.973762
- symbol: P # 67
coordinates: [ 0.7072094900000000, 0.1178331000000000, 0.5877032700000000 ]
mass: 30.973762
- symbol: P # 68
coordinates: [ 0.2072094900000000, 0.3821669000000000, 0.4122967300000000 ]
mass: 30.973762
- symbol: P # 69
coordinates: [ 0.2072094900000000, 0.6178331000000000, 0.9122967300000000 ]
mass: 30.973762
- symbol: P # 70
coordinates: [ 0.7072094900000000, 0.8821669000000000, 0.0877032700000000 ]
mass: 30.973762
- symbol: P # 71
coordinates: [ 0.2927905100000000, 0.8821669000000000, 0.4122967300000000 ]
mass: 30.973762
- symbol: P # 72
coordinates: [ 0.7927905100000000, 0.6178331000000000, 0.5877032700000000 ]
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
- 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
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.