Materials id 20402 / Lu6UO12 / R-3 (148)

Phonon band structure

../../_images/mp-20402-band.png

Phonon DOS

../../_images/mp-20402-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-20402-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     9.6717380199999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.8358690199999996,     8.3759708400000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0627413099999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7820008899999999,  0.9715555600000000,  0.3957989300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1895546800000000,  0.2179991100000000,  0.3957989300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0284444400000000,  0.8104453200000000,  0.3957989300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2179991100000000,  0.0284444400000000,  0.6042010700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8104453200000000,  0.7820008899999999,  0.6042010700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9715555600000000,  0.1895546800000000,  0.6042010700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3655709100000000,  0.5002899500000000,  0.5504414700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5002899500000000,  0.1347190400000000,  0.4495585300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8652809600000000,  0.3655709100000000,  0.4495585300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6344290900000000,  0.4997100500000000,  0.4495585300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4997100500000000,  0.8652809600000000,  0.5504414700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1347190400000000,  0.6344290900000000,  0.5504414700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4486675600000000,  0.3048888900000000,  0.7291322700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8562213500000000,  0.5513324400000000,  0.7291322700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6951111100000000,  0.1437786500000000,  0.7291322700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8846657800000000,  0.3617777700000000,  0.9375344000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4771119900000000,  0.1153342200000000,  0.9375344000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6382222300000000,  0.5228880100000000,  0.9375344000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0322375800000000,  0.8336232800000000,  0.8837748000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1669566100000000,  0.4680523700000000,  0.7828918600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5319476300000000,  0.6989042400000000,  0.7828918600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3010957600000000,  0.8330433900000001,  0.7828918600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1663767200000000,  0.1986143000000000,  0.8837748000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8013857000000000,  0.9677624200000000,  0.8837748000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1153342200000000,  0.6382222300000000,  0.0624656000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5228880100000000,  0.8846657800000000,  0.0624656000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3617777700000000,  0.4771119900000000,  0.0624656000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5513324400000000,  0.6951111100000000,  0.2708677300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1437786500000000,  0.4486675600000000,  0.2708677300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3048888900000000,  0.8562213500000000,  0.2708677300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6989042400000000,  0.1669566100000000,  0.2171081400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8336232800000000,  0.8013857000000000,  0.1162252000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1986143000000000,  0.0322375800000000,  0.1162252000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9677624200000000,  0.1663767200000000,  0.1162252000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8330433900000001,  0.5319476300000000,  0.2171081400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4680523700000000,  0.3010957600000000,  0.2171081400000000 ]
  mass: 15.999400
- symbol: Lu # 37
  coordinates: [  0.7503718100000000,  0.9653478800000000,  0.6394904200000000 ]
  mass: 174.967000
- symbol: Lu # 38
  coordinates: [  0.2149760700000000,  0.2496281900000000,  0.6394904200000000 ]
  mass: 174.967000
- symbol: Lu # 39
  coordinates: [  0.0346521200000000,  0.7850239300000000,  0.6394904200000000 ]
  mass: 174.967000
- symbol: Lu # 40
  coordinates: [  0.2496281900000000,  0.0346521200000000,  0.3605095800000000 ]
  mass: 174.967000
- symbol: Lu # 41
  coordinates: [  0.7850239300000000,  0.7503718100000000,  0.3605095800000000 ]
  mass: 174.967000
- symbol: Lu # 42
  coordinates: [  0.9653478800000000,  0.2149760700000000,  0.3605095800000000 ]
  mass: 174.967000
- symbol: Lu # 43
  coordinates: [  0.4170384800000000,  0.2986812200000000,  0.9728237600000000 ]
  mass: 174.967000
- symbol: Lu # 44
  coordinates: [  0.8816427400000000,  0.5829615200000000,  0.9728237600000000 ]
  mass: 174.967000
- symbol: Lu # 45
  coordinates: [  0.7013187800000000,  0.1183572600000000,  0.9728237600000000 ]
  mass: 174.967000
- symbol: Lu # 46
  coordinates: [  0.9162948600000000,  0.3679854500000000,  0.6938429100000000 ]
  mass: 174.967000
- symbol: Lu # 47
  coordinates: [  0.4516905900000000,  0.0837051400000000,  0.6938429100000000 ]
  mass: 174.967000
- symbol: Lu # 48
  coordinates: [  0.6320145500000000,  0.5483094100000000,  0.6938429100000000 ]
  mass: 174.967000
- symbol: Lu # 49
  coordinates: [  0.0837051400000000,  0.6320145500000000,  0.3061570900000000 ]
  mass: 174.967000
- symbol: Lu # 50
  coordinates: [  0.5483094100000000,  0.9162948600000000,  0.3061570900000000 ]
  mass: 174.967000
- symbol: Lu # 51
  coordinates: [  0.3679854500000000,  0.4516905900000000,  0.3061570900000000 ]
  mass: 174.967000
- symbol: Lu # 52
  coordinates: [  0.5829615200000000,  0.7013187800000000,  0.0271762400000000 ]
  mass: 174.967000
- symbol: Lu # 53
  coordinates: [  0.1183572600000000,  0.4170384800000000,  0.0271762400000000 ]
  mass: 174.967000
- symbol: Lu # 54
  coordinates: [  0.2986812200000000,  0.8816427400000000,  0.0271762400000000 ]
  mass: 174.967000
- symbol: U  # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 238.028910
- symbol: U  # 56
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 238.028910
- symbol: U  # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 238.028910
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

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