mp-16871-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.0036616600000006, 0.0000000000000000, -0.0147977600000000 ] # a
- [ 0.0000000000000000, 5.5792076200000000, 0.0000000000000000 ] # b
- [ -3.3422691499999999, 0.0000000000000000, 12.5477202800000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1333115700000000, 0.0575327200000000, 0.4575954600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1240954100000000, 0.5515518700000001, 0.3716632900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1240954100000000, 0.4484481300000000, 0.8716632900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8759045900000000, 0.4484481300000000, 0.6283367100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0000000000000000, 0.1395109400000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0000000000000000, 0.8604890600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6249961300000000, 0.1596512900000000, 0.6000419000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8750038700000000, 0.6596512900000000, 0.8999581000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8666884300000000, 0.0575327200000000, 0.0424045400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1249961300000000, 0.3403487100000000, 0.1000419000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8666884300000000, 0.9424672800000000, 0.5424045400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1333115700000000, 0.9424672800000000, 0.9575954600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3750038700000000, 0.8403487100000000, 0.3999581000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8759045900000000, 0.5515518700000001, 0.1283367100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6333115700000000, 0.5575327200000000, 0.4575954600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6240954100000000, 0.0515518700000000, 0.3716632900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6240954100000000, 0.9484481299999999, 0.8716632900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3759045900000000, 0.9484481299999999, 0.6283367100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5000000000000000, 0.6395109400000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5000000000000000, 0.3604890600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1249961300000000, 0.6596512900000000, 0.6000419000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3750038700000000, 0.1596512900000000, 0.8999581000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3666884300000000, 0.5575327200000000, 0.0424045400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6249961300000000, 0.8403487100000000, 0.1000419000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3666884300000000, 0.4424672800000000, 0.5424045400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6333115700000000, 0.4424672800000000, 0.9575954600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8750038700000000, 0.3403487100000000, 0.3999581000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3759045900000000, 0.0515518700000000, 0.1283367100000000 ]
mass: 15.999400
- symbol: K # 29
coordinates: [ 0.6483532000000000, 0.7092252500000000, 0.6781592300000000 ]
mass: 39.098300
- symbol: K # 30
coordinates: [ 0.8516468000000000, 0.2092252500000000, 0.8218407700000000 ]
mass: 39.098300
- symbol: K # 31
coordinates: [ 0.3516468000000000, 0.2907747500000000, 0.3218407700000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.1483532000000000, 0.7907747500000000, 0.1781592300000000 ]
mass: 39.098300
- symbol: K # 33
coordinates: [ 0.1483532000000000, 0.2092252500000000, 0.6781592300000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.3516468000000000, 0.7092252500000000, 0.8218407700000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.8516468000000000, 0.7907747500000000, 0.3218407700000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.6483532000000000, 0.2907747500000000, 0.1781592300000000 ]
mass: 39.098300
- symbol: Ge # 37
coordinates: [ 0.9622606700000000, 0.2816394600000000, 0.1214974500000000 ]
mass: 72.640000
- symbol: Ge # 38
coordinates: [ 0.9622606700000000, 0.7183605400000000, 0.6214974500000000 ]
mass: 72.640000
- symbol: Ge # 39
coordinates: [ 0.0377393300000000, 0.7183605400000000, 0.8785025500000000 ]
mass: 72.640000
- symbol: Ge # 40
coordinates: [ 0.0377393300000000, 0.2816394600000000, 0.3785025500000000 ]
mass: 72.640000
- symbol: Ge # 41
coordinates: [ 0.4622606700000000, 0.7816394600000000, 0.1214974500000000 ]
mass: 72.640000
- symbol: Ge # 42
coordinates: [ 0.4622606700000000, 0.2183605400000000, 0.6214974500000000 ]
mass: 72.640000
- symbol: Ge # 43
coordinates: [ 0.5377393300000000, 0.2183605400000000, 0.8785025500000000 ]
mass: 72.640000
- symbol: Ge # 44
coordinates: [ 0.5377393300000000, 0.7816394600000000, 0.3785025500000000 ]
mass: 72.640000
- symbol: Zr # 45
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 91.224000
- symbol: Zr # 46
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 91.224000
- symbol: Zr # 47
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 91.224000
- symbol: Zr # 48
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 91.224000
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
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.