mp-7074-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8848520299999993, 0.0000000000000000, 0.0211289500000000 ] # a
- [ 0.0000000000000000, 9.0540928399999991, 0.0000000000000000 ] # b
- [ -1.6103332100000001, 0.0000000000000000, 5.1217929800000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6493149900000000, 0.9937655200000000, 0.4789086600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3506850100000000, 0.9937655200000000, 0.0210913400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3506850100000000, 0.0062344800000000, 0.5210913400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6493149900000000, 0.0062344800000000, 0.9789086600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6407347600000000, 0.7504344300000000, 0.1945721800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3592652400000000, 0.7504344300000000, 0.3054278200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3592652400000000, 0.2495655700000000, 0.8054278200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6407347600000000, 0.2495655700000000, 0.6945721800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8826944799999999, 0.0791902400000000, 0.8545924800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1173055200000000, 0.0791902400000000, 0.6454075200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1173055200000000, 0.9208097600000000, 0.1454075200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8826944799999999, 0.9208097600000000, 0.3545924800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1493149900000000, 0.4937655200000000, 0.4789086600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8506850100000000, 0.4937655200000000, 0.0210913400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8506850100000000, 0.5062344800000000, 0.5210913400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1493149900000000, 0.5062344800000000, 0.9789086600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1407347600000000, 0.2504344300000000, 0.1945721800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8592652400000000, 0.2504344300000000, 0.3054278200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8592652400000000, 0.7495655700000000, 0.8054278200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1407347600000000, 0.7495655700000000, 0.6945721800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3826944800000000, 0.5791902400000000, 0.8545924800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6173055200000001, 0.5791902400000000, 0.6454075200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6173055200000001, 0.4208097600000000, 0.1454075200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3826944800000000, 0.4208097600000000, 0.3545924800000000 ]
mass: 15.999400
- symbol: Na # 25
coordinates: [ 0.5000000000000000, 0.1988068000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.5000000000000000, 0.8011932000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.0000000000000000, 0.6988068000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.0000000000000000, 0.3011932000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Si # 29
coordinates: [ 0.7094759899999999, 0.9124436600000000, 0.2563860800000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.7094759899999999, 0.0875563400000000, 0.7563860800000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.2905240100000000, 0.9124436600000000, 0.2436139200000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.2905240100000000, 0.0875563400000000, 0.7436139200000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.2094759900000000, 0.4124436600000000, 0.2563860800000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.2094759900000000, 0.5875563400000000, 0.7563860800000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.7905240100000001, 0.4124436600000000, 0.2436139200000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.7905240100000001, 0.5875563400000000, 0.7436139200000000 ]
mass: 28.085500
- symbol: Sc # 37
coordinates: [ 0.5000000000000000, 0.6037249099999999, 0.2500000000000000 ]
mass: 44.955912
- symbol: Sc # 38
coordinates: [ 0.5000000000000000, 0.3962750900000000, 0.7500000000000000 ]
mass: 44.955912
- symbol: Sc # 39
coordinates: [ 0.0000000000000000, 0.1037249100000000, 0.2500000000000000 ]
mass: 44.955912
- symbol: Sc # 40
coordinates: [ 0.0000000000000000, 0.8962750900000001, 0.7500000000000000 ]
mass: 44.955912
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
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.