mp-16969-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.1891487200000004, 0.0000000000000000, 0.0298015600000000 ] # a
- [ 0.0000000000000000, 6.5667454699999999, 0.0000000000000000 ] # b
- [ -5.3961489000000000, 0.0000000000000000, 8.5282786300000009 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9820532700000000, 0.5977144700000000, 0.1018272800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0179467300000000, 0.5977144700000000, 0.3981727200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0179467300000000, 0.4022855300000000, 0.8981727200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9820532700000000, 0.4022855300000000, 0.6018272800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2026232700000000, 0.0719892400000000, 0.9411978800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7973767300000000, 0.0719892400000000, 0.5588021200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7973767300000000, 0.9280107600000000, 0.0588021200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2026232700000000, 0.9280107600000000, 0.4411978800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8001532099999999, 0.3493834300000000, 0.8242736700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6998467900000001, 0.8493834300000001, 0.6757263300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1998467900000000, 0.6506165699999999, 0.1757263300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3001532100000000, 0.1506165700000000, 0.3242736700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0875070900000000, 0.0050400500000000, 0.1358432300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4124929100000000, 0.5050400500000000, 0.3641567700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9124929100000000, 0.9949599500000000, 0.8641567700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5875070900000000, 0.4949599500000000, 0.6358432300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1187214900000000, 0.2929947700000000, 0.3230607300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8812785100000000, 0.2929947700000000, 0.1769392700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8812785100000000, 0.7070052300000000, 0.6769392700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1187214900000000, 0.7070052300000000, 0.8230607300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4820532700000000, 0.0977144700000000, 0.1018272800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5179467300000000, 0.0977144700000000, 0.3981727200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5179467300000000, 0.9022855300000000, 0.8981727200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4820532700000000, 0.9022855300000000, 0.6018272800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7026232700000000, 0.5719892400000000, 0.9411978800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2973767300000000, 0.5719892400000000, 0.5588021200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2973767300000000, 0.4280107600000000, 0.0588021200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7026232700000000, 0.4280107600000000, 0.4411978800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3001532100000000, 0.8493834300000001, 0.8242736700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1998467900000000, 0.3493834300000000, 0.6757263300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6998467900000001, 0.1506165700000000, 0.1757263300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8001532099999999, 0.6506165699999999, 0.3242736700000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5875070900000000, 0.5050400500000000, 0.1358432300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9124929100000000, 0.0050400500000000, 0.3641567700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.4124929100000000, 0.4949599500000000, 0.8641567700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0875070900000000, 0.9949599500000000, 0.6358432300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.6187214900000000, 0.7929947700000000, 0.3230607300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3812785100000000, 0.7929947700000000, 0.1769392700000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3812785100000000, 0.2070052300000000, 0.6769392700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6187214900000000, 0.2070052300000000, 0.8230607300000000 ]
mass: 15.999400
- symbol: Si # 41
coordinates: [ 0.6830403000000000, 0.4072533600000000, 0.8076725700000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.8169597000000000, 0.9072533600000000, 0.6923274300000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.3169597000000000, 0.5927466400000000, 0.1923274300000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.1830403000000000, 0.0927466400000000, 0.3076725700000000 ]
mass: 28.085500
- symbol: Si # 45
coordinates: [ 0.1830403000000000, 0.9072533600000000, 0.8076725700000000 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.3169597000000000, 0.4072533600000000, 0.6923274300000000 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.8169597000000000, 0.0927466400000000, 0.1923274300000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.6830403000000000, 0.5927466400000000, 0.3076725700000000 ]
mass: 28.085500
- symbol: Lu # 49
coordinates: [ 0.8606376800000000, 0.6255141700000000, 0.1639611500000000 ]
mass: 174.967000
- symbol: Lu # 50
coordinates: [ 0.1393623200000000, 0.6255141700000000, 0.3360388500000000 ]
mass: 174.967000
- symbol: Lu # 51
coordinates: [ 0.1393623200000000, 0.3744858300000000, 0.8360388500000000 ]
mass: 174.967000
- symbol: Lu # 52
coordinates: [ 0.8606376800000000, 0.3744858300000000, 0.6639611500000000 ]
mass: 174.967000
- symbol: Lu # 53
coordinates: [ 0.9639196600000000, 0.7427475400000000, 0.5343607300000000 ]
mass: 174.967000
- symbol: Lu # 54
coordinates: [ 0.0360803400000000, 0.7427475400000000, 0.9656392700000000 ]
mass: 174.967000
- symbol: Lu # 55
coordinates: [ 0.0360803400000000, 0.2572524600000000, 0.4656392700000000 ]
mass: 174.967000
- symbol: Lu # 56
coordinates: [ 0.9639196600000000, 0.2572524600000000, 0.0343607300000000 ]
mass: 174.967000
- symbol: Lu # 57
coordinates: [ 0.3606376800000000, 0.1255141700000000, 0.1639611500000000 ]
mass: 174.967000
- symbol: Lu # 58
coordinates: [ 0.6393623200000000, 0.1255141700000000, 0.3360388500000000 ]
mass: 174.967000
- symbol: Lu # 59
coordinates: [ 0.6393623200000000, 0.8744858300000000, 0.8360388500000000 ]
mass: 174.967000
- symbol: Lu # 60
coordinates: [ 0.3606376800000000, 0.8744858300000000, 0.6639611500000000 ]
mass: 174.967000
- symbol: Lu # 61
coordinates: [ 0.4639196600000000, 0.2427475400000000, 0.5343607300000000 ]
mass: 174.967000
- symbol: Lu # 62
coordinates: [ 0.5360803400000000, 0.2427475400000000, 0.9656392700000000 ]
mass: 174.967000
- symbol: Lu # 63
coordinates: [ 0.5360803400000000, 0.7572524600000000, 0.4656392700000000 ]
mass: 174.967000
- symbol: Lu # 64
coordinates: [ 0.4639196600000000, 0.7572524600000000, 0.0343607300000000 ]
mass: 174.967000
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
- 61
- 62
- 63
- 64
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.