mp-6078-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 16.5966994099999994, 0.0000000000000000, 0.0350864000000000 ] # a
- [ 0.0000000000000000, 5.1225187700000001, 0.0000000000000000 ] # b
- [ -0.8203805100000000, 0.0000000000000000, 10.9742715200000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6571835900000000, 0.4915374600000000, 0.3959612300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8428164100000000, 0.9915374600000000, 0.1040387700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8428164100000000, 0.0084625400000000, 0.6040387699999999 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6571835900000000, 0.5084625400000000, 0.8959612300000001 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7204543500000000, 0.9675431200000000, 0.3282578000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7795456500000000, 0.4675431200000000, 0.1717422000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7795456500000000, 0.5324568800000000, 0.6717422000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7204543500000000, 0.0324568800000000, 0.8282578000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5620675600000000, 0.8908152100000000, 0.3273842900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9379324400000000, 0.3908152100000000, 0.1726157100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9379324400000000, 0.6091847900000000, 0.6726157100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5620675600000000, 0.1091847900000000, 0.8273842900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9536386100000001, 0.0133674800000000, 0.3484688000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5463613899999999, 0.5133674800000000, 0.1515312000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5463613899999999, 0.4866325200000000, 0.6515312000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9536386100000001, 0.9866325200000000, 0.8484688000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8510829500000000, 0.4411400600000000, 0.9659107000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6489170500000000, 0.9411400599999999, 0.5340893000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6489170500000000, 0.0588599400000000, 0.0340893000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8510829500000000, 0.5588599400000001, 0.4659107000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1571835900000000, 0.9915374600000000, 0.3959612300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3428164100000000, 0.4915374600000000, 0.1040387700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3428164100000000, 0.5084625400000000, 0.6040387699999999 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1571835900000000, 0.0084625400000000, 0.8959612300000001 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2204543500000000, 0.4675431200000000, 0.3282578000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2795456500000000, 0.9675431200000000, 0.1717422000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2795456500000000, 0.0324568800000000, 0.6717422000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.2204543500000000, 0.5324568800000000, 0.8282578000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0620675600000000, 0.3908152100000000, 0.3273842900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4379324400000000, 0.8908152100000000, 0.1726157100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4379324400000000, 0.1091847900000000, 0.6726157100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0620675600000000, 0.6091847900000000, 0.8273842900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4536386100000000, 0.5133674800000000, 0.3484688000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0463613900000000, 0.0133674800000000, 0.1515312000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0463613900000000, 0.9866325200000000, 0.6515312000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4536386100000000, 0.4866325200000000, 0.8484688000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3510829500000000, 0.9411400599999999, 0.9659107000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1489170500000000, 0.4411400600000000, 0.5340893000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1489170500000000, 0.5588599400000001, 0.0340893000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3510829500000000, 0.0588599400000000, 0.4659107000000000 ]
mass: 15.999400
- symbol: Na # 41
coordinates: [ 0.5474558400000000, 0.2619091600000000, 0.4678737700000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.9525441600000000, 0.7619091600000000, 0.0321262300000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.9525441600000000, 0.2380908400000000, 0.5321262300000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.5474558400000000, 0.7380908400000000, 0.9678737700000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.0474558400000000, 0.7619091600000000, 0.4678737700000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.4525441600000000, 0.2619091600000000, 0.0321262300000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.4525441600000000, 0.7380908400000000, 0.5321262300000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.0474558400000000, 0.2380908400000000, 0.9678737700000000 ]
mass: 22.989769
- symbol: Si # 49
coordinates: [ 0.6511041800000000, 0.8084648900000000, 0.3989977200000000 ]
mass: 28.085500
- symbol: Si # 50
coordinates: [ 0.8488958200000000, 0.3084648900000000, 0.1010022800000000 ]
mass: 28.085500
- symbol: Si # 51
coordinates: [ 0.8488958200000000, 0.6915351100000000, 0.6010022800000000 ]
mass: 28.085500
- symbol: Si # 52
coordinates: [ 0.6511041800000000, 0.1915351100000000, 0.8989977200000000 ]
mass: 28.085500
- symbol: Si # 53
coordinates: [ 0.5000000000000000, 0.6819312900000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 54
coordinates: [ 0.5000000000000000, 0.3180687100000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 55
coordinates: [ 0.1511041800000000, 0.3084648900000000, 0.3989977200000000 ]
mass: 28.085500
- symbol: Si # 56
coordinates: [ 0.3488958200000000, 0.8084648900000000, 0.1010022800000000 ]
mass: 28.085500
- symbol: Si # 57
coordinates: [ 0.3488958200000000, 0.1915351100000000, 0.6010022800000000 ]
mass: 28.085500
- symbol: Si # 58
coordinates: [ 0.1511041800000000, 0.6915351100000000, 0.8989977200000000 ]
mass: 28.085500
- symbol: Si # 59
coordinates: [ 0.0000000000000000, 0.1819312900000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 60
coordinates: [ 0.0000000000000000, 0.8180687100000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Cd # 61
coordinates: [ 0.8416323900000000, 0.7875835400000000, 0.2939008000000000 ]
mass: 112.411000
- symbol: Cd # 62
coordinates: [ 0.6583676100000000, 0.2875835400000000, 0.2060992000000000 ]
mass: 112.411000
- symbol: Cd # 63
coordinates: [ 0.6583676100000000, 0.7124164600000000, 0.7060992000000000 ]
mass: 112.411000
- symbol: Cd # 64
coordinates: [ 0.8416323900000000, 0.2124164600000000, 0.7939008000000000 ]
mass: 112.411000
- symbol: Cd # 65
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 112.411000
- symbol: Cd # 66
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 112.411000
- symbol: Cd # 67
coordinates: [ 0.3416323900000000, 0.2875835400000000, 0.2939008000000000 ]
mass: 112.411000
- symbol: Cd # 68
coordinates: [ 0.1583676100000000, 0.7875835400000000, 0.2060992000000000 ]
mass: 112.411000
- symbol: Cd # 69
coordinates: [ 0.1583676100000000, 0.2124164600000000, 0.7060992000000000 ]
mass: 112.411000
- symbol: Cd # 70
coordinates: [ 0.3416323900000000, 0.7124164600000000, 0.7939008000000000 ]
mass: 112.411000
- symbol: Cd # 71
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 112.411000
- symbol: Cd # 72
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 112.411000
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.