mp-6507-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.6808743300000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.2307386299999994, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.1015271899999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8715575900000000, 0.5360633500000000, 0.8128640000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1284424100000000, 0.9639366500000000, 0.3128640000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6284424100000000, 0.5360633500000000, 0.8128640000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3715575900000000, 0.9639366500000000, 0.3128640000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9376047700000000, 0.7622331600000000, 0.3176812100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0623952300000000, 0.7377668400000000, 0.8176812100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5623952300000000, 0.7622331600000000, 0.3176812100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4376047700000000, 0.7377668400000000, 0.8176812100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8729641900000000, 0.8869199600000000, 0.7667849799999999 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1270358100000000, 0.6130800400000000, 0.2667849800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6270358100000000, 0.8869199600000000, 0.7667849799999999 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3729641900000000, 0.6130800400000000, 0.2667849800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2500000000000000, 0.6888210200000000, 0.8738040200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7500000000000000, 0.8111789800000000, 0.3738040200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8715575900000000, 0.0360633500000000, 0.3128640000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1284424100000000, 0.4639366500000000, 0.8128640000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6284424100000000, 0.0360633500000000, 0.3128640000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3715575900000000, 0.4639366500000000, 0.8128640000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9376047700000000, 0.2622331600000000, 0.8176812100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0623952300000000, 0.2377668400000000, 0.3176812100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5623952300000000, 0.2622331600000000, 0.8176812100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4376047700000000, 0.2377668400000000, 0.3176812100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8729641900000000, 0.3869199600000000, 0.2667849800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1270358100000000, 0.1130800400000000, 0.7667849799999999 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6270358100000000, 0.3869199600000000, 0.2667849800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3729641900000000, 0.1130800400000000, 0.7667849799999999 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2500000000000000, 0.1888210200000000, 0.3738040200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7500000000000000, 0.3111789800000000, 0.8738040200000000 ]
mass: 15.999400
- symbol: Na # 29
coordinates: [ 0.7500000000000000, 0.5360565200000000, 0.4775484700000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.2500000000000000, 0.9639434800000000, 0.9775484700000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.4901261000000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.4901261000000000 ]
mass: 22.989769
- symbol: Na # 33
coordinates: [ 0.7500000000000000, 0.0360565200000000, 0.9775484700000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.2500000000000000, 0.4639434800000000, 0.4775484700000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9901261000000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.9901261000000000 ]
mass: 22.989769
- symbol: Si # 37
coordinates: [ 0.8597878500000000, 0.8782165000000000, 0.4512555300000000 ]
mass: 28.085500
- symbol: Si # 38
coordinates: [ 0.1402121500000000, 0.6217835000000000, 0.9512555300000000 ]
mass: 28.085500
- symbol: Si # 39
coordinates: [ 0.6402121500000000, 0.8782165000000000, 0.4512555300000000 ]
mass: 28.085500
- symbol: Si # 40
coordinates: [ 0.3597878500000000, 0.6217835000000000, 0.9512555300000000 ]
mass: 28.085500
- symbol: Si # 41
coordinates: [ 0.8597878500000000, 0.3782165000000000, 0.9512555300000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.1402121500000000, 0.1217835000000000, 0.4512555300000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.6402121500000000, 0.3782165000000000, 0.9512555300000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.3597878500000000, 0.1217835000000000, 0.4512555300000000 ]
mass: 28.085500
- symbol: Zn # 45
coordinates: [ 0.9203625200000000, 0.7136127000000000, 0.9437250000000000 ]
mass: 65.409000
- symbol: Zn # 46
coordinates: [ 0.0796374800000000, 0.7863873000000000, 0.4437250000000000 ]
mass: 65.409000
- symbol: Zn # 47
coordinates: [ 0.5796374800000000, 0.7136127000000000, 0.9437250000000000 ]
mass: 65.409000
- symbol: Zn # 48
coordinates: [ 0.4203625200000000, 0.7863873000000000, 0.4437250000000000 ]
mass: 65.409000
- symbol: Zn # 49
coordinates: [ 0.9203625200000000, 0.2136127000000000, 0.4437250000000000 ]
mass: 65.409000
- symbol: Zn # 50
coordinates: [ 0.0796374800000000, 0.2863873000000000, 0.9437250000000000 ]
mass: 65.409000
- symbol: Zn # 51
coordinates: [ 0.5796374800000000, 0.2136127000000000, 0.4437250000000000 ]
mass: 65.409000
- symbol: Zn # 52
coordinates: [ 0.4203625200000000, 0.2863873000000000, 0.9437250000000000 ]
mass: 65.409000
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
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.