mp-2452-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.1312639299999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 16.4253330599999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.3956681099999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3329091800000000, 0.0563682800000000, 0.1256949000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1670908200000000, 0.9436317200000000, 0.6256949000000001 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4170908200000000, 0.8063682800000000, 0.3756949000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0829091800000000, 0.1936317200000000, 0.8756949000000001 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0036511500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7536511500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5728595100000000, 0.1360190400000000, 0.9223930600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4271404900000000, 0.8639809600000000, 0.9223930600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6771404900000000, 0.8860190400000000, 0.6723930600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3228595100000000, 0.1139809600000000, 0.6723930600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3329091800000000, 0.5563682800000000, 0.6256949000000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1670908200000000, 0.4436317200000000, 0.1256949000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4170908200000000, 0.3063682800000000, 0.8756949000000001 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0829091800000000, 0.6936317200000000, 0.3756949000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.5036511500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2536511500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5728595100000000, 0.6360190400000000, 0.4223930600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4271404900000000, 0.3639809600000000, 0.4223930600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6771404900000000, 0.3860190400000000, 0.1723930600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3228595100000000, 0.6139809600000000, 0.1723930600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8329091800000000, 0.0563682800000000, 0.6256949000000001 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6670908200000000, 0.9436317200000000, 0.1256949000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9170908200000000, 0.8063682800000000, 0.8756949000000001 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5829091800000000, 0.1936317200000000, 0.3756949000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.5036511500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2536511500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0728595100000000, 0.1360190400000000, 0.4223930600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9271404900000000, 0.8639809600000000, 0.4223930600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1771404900000000, 0.8860190400000000, 0.1723930600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8228595100000000, 0.1139809600000000, 0.1723930600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8329091800000000, 0.5563682800000000, 0.1256949000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6670908200000000, 0.4436317200000000, 0.6256949000000001 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9170908200000000, 0.3063682800000000, 0.3756949000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5829091800000000, 0.6936317200000000, 0.8756949000000001 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0036511500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7536511500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0728595100000000, 0.6360190400000000, 0.9223930600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.9271404900000000, 0.3639809600000000, 0.9223930600000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1771404900000000, 0.3860190400000000, 0.6723930600000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8228595100000000, 0.6139809600000000, 0.6723930600000000 ]
mass: 15.999400
- symbol: P # 41
coordinates: [ 0.4200714300000000, 0.0752871700000000, 0.8970864900000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.0799285700000000, 0.9247128300000000, 0.3970864900000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.8299285700000000, 0.8252871700000000, 0.6470864900000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.1700714300000000, 0.1747128300000000, 0.6470864900000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.4200714300000000, 0.5752871700000000, 0.3970864900000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.0799285700000000, 0.4247128300000000, 0.8970864900000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.8299285700000000, 0.3252871700000000, 0.1470864900000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.1700714300000000, 0.6747128300000000, 0.1470864900000000 ]
mass: 30.973762
- symbol: P # 49
coordinates: [ 0.9200714300000000, 0.0752871700000000, 0.3970864900000000 ]
mass: 30.973762
- symbol: P # 50
coordinates: [ 0.5799285700000000, 0.9247128300000000, 0.8970864900000000 ]
mass: 30.973762
- symbol: P # 51
coordinates: [ 0.3299285700000000, 0.8252871700000000, 0.1470864900000000 ]
mass: 30.973762
- symbol: P # 52
coordinates: [ 0.6700714300000000, 0.1747128300000000, 0.1470864900000000 ]
mass: 30.973762
- symbol: P # 53
coordinates: [ 0.9200714300000000, 0.5752871700000000, 0.8970864900000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.5799285700000000, 0.4247128300000000, 0.3970864900000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.3299285700000000, 0.3252871700000000, 0.6470864900000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.6700714300000000, 0.6747128300000000, 0.6470864900000000 ]
mass: 30.973762
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.