mp-4770-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.8706185399999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.7883990099999991, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.3113103699999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1036020700000000, 0.3398072400000000, 0.6816861400000001 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6036020700000000, 0.6601927600000000, 0.8183138599999999 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3963979300000000, 0.3398072400000000, 0.8183138599999999 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8963979300000000, 0.6601927600000000, 0.6816861400000001 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1463979300000000, 0.4101927600000000, 0.0683138600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6463979300000000, 0.0898072400000000, 0.9316861400000001 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3536020700000000, 0.0898072400000000, 0.0683138600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8536020700000000, 0.4101927600000000, 0.9316861400000001 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1036020700000000, 0.8398072400000000, 0.1816861400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6036020700000000, 0.1601927600000000, 0.3183138600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3963979300000000, 0.8398072400000000, 0.3183138600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8963979300000000, 0.1601927600000000, 0.1816861400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1463979300000000, 0.9101927600000000, 0.5683138599999999 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6463979300000000, 0.5898072400000000, 0.4316861400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3536020700000000, 0.5898072400000000, 0.5683138599999999 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8536020700000000, 0.9101927600000000, 0.4316861400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6036020700000000, 0.3398072400000000, 0.1816861400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1036020700000000, 0.6601927600000000, 0.3183138600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8963979300000000, 0.3398072400000000, 0.3183138600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3963979300000000, 0.6601927600000000, 0.1816861400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6463979300000000, 0.4101927600000000, 0.5683138599999999 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1463979300000000, 0.0898072400000000, 0.4316861400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8536020700000000, 0.0898072400000000, 0.5683138599999999 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3536020700000000, 0.4101927600000000, 0.4316861400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6036020700000000, 0.8398072400000000, 0.6816861400000001 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1036020700000000, 0.1601927600000000, 0.8183138599999999 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8963979300000000, 0.8398072400000000, 0.8183138599999999 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3963979300000000, 0.1601927600000000, 0.6816861400000001 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6463979300000000, 0.9101927600000000, 0.0683138600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1463979300000000, 0.5898072400000000, 0.9316861400000001 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8536020700000000, 0.5898072400000000, 0.0683138600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3536020700000000, 0.9101927600000000, 0.9316861400000001 ]
mass: 15.999400
- symbol: Na # 33
coordinates: [ 0.5000000000000000, 0.3150900400000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.5000000000000000, 0.6849099600000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.7500000000000000, 0.0650900400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.7500000000000000, 0.4349099600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.5000000000000000, 0.8150900400000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.5000000000000000, 0.1849099600000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.7500000000000000, 0.5650900400000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.7500000000000000, 0.9349099600000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.0000000000000000, 0.3150900400000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.0000000000000000, 0.6849099600000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.2500000000000000, 0.0650900400000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.2500000000000000, 0.4349099600000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.0000000000000000, 0.8150900400000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.0000000000000000, 0.1849099600000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.2500000000000000, 0.5650900400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.2500000000000000, 0.9349099600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: S # 49
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 55
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 32.065000
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
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.