mp-21724-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.2029142099999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 18.9520878599999989, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.0603455899999998 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2064433500000000, 0.4218385600000000, 0.5381059800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7935566500000000, 0.5781614400000000, 0.0381059800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2935566500000000, 0.9218385600000000, 0.0381059800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.7064433500000000, 0.0781614400000000, 0.5381059800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3907970400000000, 0.4750440300000000, 0.1445522600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6092029600000000, 0.5249559700000000, 0.6445522600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1092029600000000, 0.9750440300000000, 0.6445522600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8907970400000000, 0.0249559700000000, 0.1445522600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0664675400000000, 0.4637168800000000, 0.0884073100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9335324600000000, 0.5362831200000000, 0.5884073100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4335324600000000, 0.9637168800000000, 0.5884073100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5664675400000000, 0.0362831200000000, 0.0884073100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2497532500000000, 0.3468291000000000, 0.0917088700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7502467500000000, 0.6531709000000000, 0.5917088700000001 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2502467500000000, 0.8468291000000000, 0.5917088700000001 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7497532500000000, 0.1531709000000000, 0.0917088700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6771983900000000, 0.3206975500000000, 0.0405404200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3228016100000000, 0.6793024500000000, 0.5405404200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8228016100000000, 0.8206975500000000, 0.5405404200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1771983900000000, 0.1793024500000000, 0.0405404200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5365946600000000, 0.3532734800000000, 0.5691694500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4634053400000000, 0.6467265200000000, 0.0691694500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9634053400000000, 0.8532734800000000, 0.0691694500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0365946600000000, 0.1467265200000000, 0.5691694500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2234431000000000, 0.2573592400000000, 0.5954942000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7765569000000000, 0.7426407600000000, 0.0954942000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2765569000000000, 0.7573592400000000, 0.0954942000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7234431000000000, 0.2426407600000000, 0.5954942000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3534798700000000, 0.1284548500000000, 0.6245582200000001 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6465201300000000, 0.8715451500000000, 0.1245582200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1465201300000000, 0.6284548500000000, 0.1245582200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8534798700000000, 0.3715451500000000, 0.6245582200000001 ]
mass: 15.999400
- symbol: Si # 33
coordinates: [ 0.2319105800000000, 0.4268485300000000, 0.2154270400000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.7680894200000000, 0.5731514700000000, 0.7154270400000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.2680894200000000, 0.9268485300000000, 0.7154270400000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.7319105800000000, 0.0731514700000000, 0.2154270400000000 ]
mass: 28.085500
- symbol: Si # 37
coordinates: [ 0.7025253299999999, 0.3226266400000000, 0.7219101700000000 ]
mass: 28.085500
- symbol: Si # 38
coordinates: [ 0.2974746700000000, 0.6773733600000000, 0.2219101700000000 ]
mass: 28.085500
- symbol: Si # 39
coordinates: [ 0.7974746700000001, 0.8226266400000000, 0.2219101700000000 ]
mass: 28.085500
- symbol: Si # 40
coordinates: [ 0.2025253300000000, 0.1773733600000000, 0.7219101700000000 ]
mass: 28.085500
- symbol: Zn # 41
coordinates: [ 0.0011822700000000, 0.4430117500000000, 0.7243037600000000 ]
mass: 65.409000
- symbol: Zn # 42
coordinates: [ 0.9988177300000000, 0.5569882500000000, 0.2243037600000000 ]
mass: 65.409000
- symbol: Zn # 43
coordinates: [ 0.4988177300000000, 0.9430117500000000, 0.2243037600000000 ]
mass: 65.409000
- symbol: Zn # 44
coordinates: [ 0.5011822700000000, 0.0569882500000000, 0.7243037600000000 ]
mass: 65.409000
- symbol: Zn # 45
coordinates: [ 0.3213090900000000, 0.3445999600000000, 0.7255700300000000 ]
mass: 65.409000
- symbol: Zn # 46
coordinates: [ 0.6786909100000000, 0.6554000400000000, 0.2255700300000000 ]
mass: 65.409000
- symbol: Zn # 47
coordinates: [ 0.1786909100000000, 0.8445999600000000, 0.2255700300000000 ]
mass: 65.409000
- symbol: Zn # 48
coordinates: [ 0.8213090900000000, 0.1554000400000000, 0.7255700300000000 ]
mass: 65.409000
- symbol: Pb # 49
coordinates: [ 0.6532250800000000, 0.4422830000000000, 0.2766870200000000 ]
mass: 207.200000
- symbol: Pb # 50
coordinates: [ 0.3467749200000000, 0.5577170000000000, 0.7766870200000000 ]
mass: 207.200000
- symbol: Pb # 51
coordinates: [ 0.8467749200000000, 0.9422830000000000, 0.7766870200000000 ]
mass: 207.200000
- symbol: Pb # 52
coordinates: [ 0.1532250800000000, 0.0577170000000000, 0.2766870200000000 ]
mass: 207.200000
- symbol: Pb # 53
coordinates: [ 0.5334637600000000, 0.2337470800000000, 0.2545653200000000 ]
mass: 207.200000
- symbol: Pb # 54
coordinates: [ 0.4665362400000000, 0.7662529200000000, 0.7545653200000000 ]
mass: 207.200000
- symbol: Pb # 55
coordinates: [ 0.9665362400000000, 0.7337470800000000, 0.7545653200000000 ]
mass: 207.200000
- symbol: Pb # 56
coordinates: [ 0.0334637600000000, 0.2662529200000000, 0.2545653200000000 ]
mass: 207.200000
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.