Materials id 16969 / Lu2SiO5 / C2/c (15)

Phonon band structure

../../_images/mp-16969-band.png

Phonon DOS

../../_images/mp-16969-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16969-tprops.png

POSCAR.yaml

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

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license