c (14)¶

Date page updated: 2018-4-17
Space group type: P2_1/c (14) / -P 2ybc
Number of formula units (Z): 4
Phonon raw data: mp-26702-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-26702/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [     8.4955737800000009,     0.0000000000000000,    -0.0087381900000000 ] # a
- [     0.0000000000000000,     8.7460008699999996,     0.0000000000000000 ] # b
- [    -8.3445647600000008,     0.0000000000000000,    12.1131085600000006 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.2695452700000000,  0.9059142400000000,  0.1947666500000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.7304547300000001,  0.4059142400000000,  0.3052333500000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.2695452700000000,  0.5940857600000000,  0.6947666500000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.7304547300000001,  0.0940857600000000,  0.8052333500000000 ]
  mass: 6.941000
- symbol: O  # 5
  coordinates: [  0.9850849699999999,  0.1254498900000000,  0.9355449000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7418643800000000,  0.4205824300000000,  0.6849919500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4574494400000000,  0.1076523400000000,  0.3945612200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1610407100000000,  0.3113330700000000,  0.0989833700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1693089100000000,  0.6345603200000000,  0.0819868100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8661343000000000,  0.9946855200000000,  0.7484352800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4557439100000000,  0.7903934700000000,  0.3233188300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6117747000000000,  0.5873909800000000,  0.4696512200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8360218800000000,  0.7237356800000000,  0.6849020700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1355525800000000,  0.8257943900000000,  0.9462563500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7840991100000000,  0.9388425900000000,  0.5581127700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5045137100000000,  0.5198572800000000,  0.2762288800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4954862900000000,  0.0198572800000000,  0.2237711200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2159008900000000,  0.4388425900000000,  0.9418872300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8644474200000000,  0.3257943900000000,  0.5537436500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1639781200000000,  0.2237356800000000,  0.8150979300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3882253000000000,  0.0873909800000000,  0.0303487800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5442560900000000,  0.2903934700000000,  0.1766811700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1338657000000000,  0.4946855200000000,  0.7515647200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8306910900000000,  0.1345603200000000,  0.4180131900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8389592900000000,  0.8113330700000000,  0.4010166300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5425505600000000,  0.6076523400000000,  0.1054387800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2581356200000000,  0.9205824300000000,  0.8150080500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0149150300000000,  0.6254498900000000,  0.5644551000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9850849699999999,  0.3745501100000000,  0.4355449000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7418643800000000,  0.0794175700000000,  0.1849919500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4574494400000000,  0.3923476600000000,  0.8945612200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1610407100000000,  0.1886669300000000,  0.5989833700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1693089100000000,  0.8654396800000000,  0.5819868100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8661343000000000,  0.5053144800000000,  0.2484352800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4557439100000000,  0.7096065300000000,  0.8233188299999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6117747000000000,  0.9126090200000000,  0.9696512200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8360218800000000,  0.7762643200000000,  0.1849020700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1355525800000000,  0.6742056100000000,  0.4462563500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7840991100000000,  0.5611574100000000,  0.0581127700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5045137100000000,  0.9801427200000000,  0.7762288800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4954862900000000,  0.4801427200000000,  0.7237711200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2159008900000000,  0.0611574100000000,  0.4418872300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8644474200000000,  0.1742056100000000,  0.0537436500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1639781200000000,  0.2762643200000000,  0.3150979300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3882253000000000,  0.4126090200000000,  0.5303487800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5442560900000000,  0.2096065300000000,  0.6766811700000001 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1338657000000000,  0.0053144800000000,  0.2515647200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8306910900000000,  0.3654396800000000,  0.9180131900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8389592900000000,  0.6886669300000000,  0.9010166300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5425505600000000,  0.8923476600000000,  0.6054387800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2581356200000000,  0.5794175700000000,  0.3150080500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0149150300000000,  0.8745501100000000,  0.0644551000000000 ]
  mass: 15.999400
- symbol: P  # 53
  coordinates: [  0.0333948100000000,  0.7527260600000000,  0.9940306300000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.7548527100000000,  0.8859081400000000,  0.6471884300000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.4601465300000000,  0.6166343500000000,  0.3479453700000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.5398534699999999,  0.1166343500000000,  0.1520546300000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.2451472900000000,  0.3859081400000000,  0.8528115700000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.9666051900000000,  0.2527260600000000,  0.5059693700000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.0333948100000000,  0.7472739400000000,  0.4940306300000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.7548527100000000,  0.6140918600000000,  0.1471884300000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.4601465300000000,  0.8833656500000000,  0.8479453700000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.5398534699999999,  0.3833656500000000,  0.6520546300000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.2451472900000000,  0.1140918600000000,  0.3528115700000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.9666051900000000,  0.2472739400000000,  0.0059693700000000 ]
  mass: 30.973762
- symbol: Sn # 65
  coordinates: [  0.3490037500000000,  0.4670692100000000,  0.1058583500000000 ]
  mass: 118.710000
- symbol: Sn # 66
  coordinates: [  0.8569574300000000,  0.5306960100000000,  0.6163855800000000 ]
  mass: 118.710000
- symbol: Sn # 67
  coordinates: [  0.6509962500000001,  0.9670692100000000,  0.3941416500000000 ]
  mass: 118.710000
- symbol: Sn # 68
  coordinates: [  0.1430425700000000,  0.0306960100000000,  0.8836144200000000 ]
  mass: 118.710000
- symbol: Sn # 69
  coordinates: [  0.8569574300000000,  0.9693039900000000,  0.1163855800000000 ]
  mass: 118.710000
- symbol: Sn # 70
  coordinates: [  0.3490037500000000,  0.0329307900000000,  0.6058583500000000 ]
  mass: 118.710000
- symbol: Sn # 71
  coordinates: [  0.1430425700000000,  0.4693039900000000,  0.3836144200000000 ]
  mass: 118.710000
- symbol: Sn # 72
  coordinates: [  0.6509962500000001,  0.5329307900000000,  0.8941416500000000 ]
  mass: 118.710000
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.