mp-13840-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.3486594899999993, 0.0000000100000000, 0.0000000000000000 ] # a
- [ -4.6743297600000000, 8.0961766100000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.8410725899999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8419986699999999, 0.8139218499999999, 0.6214952800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1860781500000000, 0.0280768200000000, 0.6214952800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9719231800000000, 0.1580013300000000, 0.6214952800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1580013300000000, 0.1860781500000000, 0.3785047200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8139218499999999, 0.9719231800000000, 0.3785047200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0280768200000000, 0.8419986699999999, 0.3785047200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4830682300000000, 0.1226651100000000, 0.4299288800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8773348900000000, 0.3604031200000000, 0.4299288800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3604031200000000, 0.4830682300000000, 0.5700711200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1226651100000000, 0.6395968800000000, 0.5700711200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5169317700000000, 0.8773348900000000, 0.5700711200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6395968800000000, 0.5169317700000000, 0.4299288800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5086653400000000, 0.1472551900000000, 0.9548286100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8527448100000000, 0.3614101500000000, 0.9548286100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6385898500000000, 0.4913346600000000, 0.9548286100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8246679900000000, 0.5194114800000000, 0.7118380500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4805885200000000, 0.3052565100000000, 0.7118380500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6947434900000000, 0.1753320100000000, 0.7118380500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1497348900000000, 0.4559984400000000, 0.7632622200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5440015600000000, 0.6937364499999999, 0.7632622200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0270697800000000, 0.8164015600000000, 0.9034044500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7893317800000000, 0.9729302200000000, 0.9034044500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1835984400000000, 0.2106682200000000, 0.9034044500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3062635500000000, 0.8502651100000000, 0.7632622200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1753320100000000, 0.4805885200000000, 0.2881619500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5194114800000000, 0.6947434900000000, 0.2881619500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3052565100000000, 0.8246679900000000, 0.2881619500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4913346600000000, 0.8527448100000000, 0.0451713900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1472551900000000, 0.6385898500000000, 0.0451713900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3614101500000000, 0.5086653400000000, 0.0451713900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8164015600000000, 0.7893317800000000, 0.0965955500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2106682200000000, 0.0270697800000000, 0.0965955500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6937364499999999, 0.1497348900000000, 0.2367377800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4559984400000000, 0.3062635500000000, 0.2367377800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8502651100000000, 0.5440015600000000, 0.2367377800000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9729302200000000, 0.1835984400000000, 0.0965955500000000 ]
mass: 15.999400
- symbol: Sc # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 44.955912
- symbol: Sc # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 44.955912
- symbol: Sc # 39
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 44.955912
- symbol: Sc # 40
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 44.955912
- symbol: Sc # 41
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 44.955912
- symbol: Sc # 42
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 44.955912
- symbol: Ho # 43
coordinates: [ 0.2256911500000000, 0.2669250400000000, 0.7057586800000000 ]
mass: 164.930320
- symbol: Ho # 44
coordinates: [ 0.7330749600000001, 0.9587661100000000, 0.7057586800000000 ]
mass: 164.930320
- symbol: Ho # 45
coordinates: [ 0.0412338900000000, 0.7743088500000000, 0.7057586800000000 ]
mass: 164.930320
- symbol: Ho # 46
coordinates: [ 0.7743088500000000, 0.7330749600000001, 0.2942413200000000 ]
mass: 164.930320
- symbol: Ho # 47
coordinates: [ 0.2669250400000000, 0.0412338900000000, 0.2942413200000000 ]
mass: 164.930320
- symbol: Ho # 48
coordinates: [ 0.9587661100000000, 0.2256911500000000, 0.2942413200000000 ]
mass: 164.930320
- symbol: Ho # 49
coordinates: [ 0.8923578200000000, 0.6002583700000000, 0.0390920200000000 ]
mass: 164.930320
- symbol: Ho # 50
coordinates: [ 0.3997416300000000, 0.2920994500000000, 0.0390920200000000 ]
mass: 164.930320
- symbol: Ho # 51
coordinates: [ 0.7079005500000000, 0.1076421800000000, 0.0390920200000000 ]
mass: 164.930320
- symbol: Ho # 52
coordinates: [ 0.4409755100000000, 0.0664082900000000, 0.6275746500000000 ]
mass: 164.930320
- symbol: Ho # 53
coordinates: [ 0.9335917100000000, 0.3745672200000000, 0.6275746500000000 ]
mass: 164.930320
- symbol: Ho # 54
coordinates: [ 0.6254327800000000, 0.5590244900000000, 0.6275746500000000 ]
mass: 164.930320
- symbol: Ho # 55
coordinates: [ 0.5590244900000000, 0.9335917100000000, 0.3724253500000000 ]
mass: 164.930320
- symbol: Ho # 56
coordinates: [ 0.0664082900000000, 0.6254327800000000, 0.3724253500000000 ]
mass: 164.930320
- symbol: Ho # 57
coordinates: [ 0.3745672200000000, 0.4409755100000000, 0.3724253500000000 ]
mass: 164.930320
- symbol: Ho # 58
coordinates: [ 0.1076421800000000, 0.3997416300000000, 0.9609079800000000 ]
mass: 164.930320
- symbol: Ho # 59
coordinates: [ 0.6002583700000000, 0.7079005500000000, 0.9609079800000000 ]
mass: 164.930320
- symbol: Ho # 60
coordinates: [ 0.2920994500000000, 0.8923578200000000, 0.9609079800000000 ]
mass: 164.930320
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
- 57
- 58
- 59
- 60
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.