Materials id 29416 / Pr5C2Br9 / P2_1/c (14)

Phonon band structure

../../_images/mp-29416-band.png

Phonon DOS

../../_images/mp-29416-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29416-tprops.png

POSCAR.yaml

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

lattice:
- [    10.1173642099999999,     0.0000000000000000,     0.0159018800000000 ] # a
- [     0.0000000000000000,    18.8529601699999994,     0.0000000000000000 ] # b
- [    -6.7068492700000002,     0.0000000000000000,     9.8993966100000002 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.5630389600000000,  0.6159945800000000,  0.3141658700000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.4369610400000000,  0.1159945800000000,  0.1858341300000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.4369610400000000,  0.3840054200000000,  0.6858341300000000 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.5630389600000000,  0.8840054200000000,  0.8141658700000000 ]
  mass: 12.010700
- symbol: C  # 5
  coordinates: [  0.6696839100000000,  0.6746808700000000,  0.3471005900000000 ]
  mass: 12.010700
- symbol: C  # 6
  coordinates: [  0.3303160900000000,  0.1746808700000000,  0.1528994100000000 ]
  mass: 12.010700
- symbol: C  # 7
  coordinates: [  0.3303160900000000,  0.3253191300000000,  0.6528994100000000 ]
  mass: 12.010700
- symbol: C  # 8
  coordinates: [  0.6696839100000000,  0.8253191300000000,  0.8471005900000000 ]
  mass: 12.010700
- symbol: Br # 9
  coordinates: [  0.9038815000000000,  0.5317972800000000,  0.3330610800000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.0961185000000000,  0.0317972800000000,  0.1669389200000000 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.0961185000000000,  0.4682027200000000,  0.6669389200000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.9038815000000000,  0.9682027200000000,  0.8330610800000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.3246640600000000,  0.9720845400000000,  0.4907936300000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.6753359400000000,  0.4720845400000000,  0.0092063700000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.6753359400000000,  0.0279154600000000,  0.5092063700000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.3246640600000000,  0.5279154600000000,  0.9907936300000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.6543961300000000,  0.4477503700000000,  0.5024678800000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.3456038700000000,  0.9477503700000000,  0.9975321200000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.3456038700000000,  0.5522496300000000,  0.4975321200000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.6543961300000000,  0.0522496300000000,  0.0024678800000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.1302797200000000,  0.6261724800000000,  0.1514654000000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.8697202800000000,  0.1261724800000000,  0.3485346000000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.8697202800000000,  0.3738275200000000,  0.8485346000000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.1302797200000000,  0.8738275200000000,  0.6514654000000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.8710386700000000,  0.5877228400000000,  0.7869792700000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.1289613300000000,  0.0877228400000000,  0.7130207300000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.1289613300000000,  0.4122771600000000,  0.2130207300000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.8710386700000000,  0.9122771600000000,  0.2869792700000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.5666118999999999,  0.8639018900000000,  0.3457603800000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.4333881000000000,  0.3639018900000000,  0.1542396200000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.4333881000000000,  0.1360981100000000,  0.6542396200000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.5666118999999999,  0.6360981100000000,  0.8457603800000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.1068960200000000,  0.8239842400000000,  0.0983430800000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.8931039800000000,  0.3239842400000000,  0.4016569200000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.8931039800000000,  0.1760157600000000,  0.9016569200000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.1068960200000000,  0.6760157600000000,  0.5983430800000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.8483887100000000,  0.7717404700000000,  0.6739236400000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.1516112900000000,  0.2717404700000000,  0.8260763600000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.1516112900000000,  0.2282595300000000,  0.3260763600000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.8483887100000000,  0.7282595300000000,  0.1739236400000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.3757026700000000,  0.7650190600000000,  0.5033774800000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.6242973300000000,  0.2650190600000000,  0.9966225200000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.6242973300000000,  0.2349809400000000,  0.4966225200000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.3757026700000000,  0.7349809400000000,  0.0033774800000000 ]
  mass: 79.904000
- symbol: Pr # 45
  coordinates: [  0.8237760300000000,  0.5827115000000000,  0.5204422000000000 ]
  mass: 140.907650
- symbol: Pr # 46
  coordinates: [  0.1762239700000000,  0.0827115000000000,  0.9795578000000000 ]
  mass: 140.907650
- symbol: Pr # 47
  coordinates: [  0.1762239700000000,  0.4172885000000000,  0.4795578000000000 ]
  mass: 140.907650
- symbol: Pr # 48
  coordinates: [  0.8237760300000000,  0.9172885000000000,  0.0204422000000000 ]
  mass: 140.907650
- symbol: Pr # 49
  coordinates: [  0.8426998900000000,  0.7695877200000000,  0.4086597900000000 ]
  mass: 140.907650
- symbol: Pr # 50
  coordinates: [  0.1573001100000000,  0.2695877200000000,  0.0913402100000000 ]
  mass: 140.907650
- symbol: Pr # 51
  coordinates: [  0.1573001100000000,  0.2304122800000000,  0.5913402100000000 ]
  mass: 140.907650
- symbol: Pr # 52
  coordinates: [  0.8426998900000000,  0.7304122800000000,  0.9086597900000000 ]
  mass: 140.907650
- symbol: Pr # 53
  coordinates: [  0.4037750600000000,  0.7235177500000000,  0.2703850800000000 ]
  mass: 140.907650
- symbol: Pr # 54
  coordinates: [  0.5962249400000000,  0.2235177500000000,  0.2296149200000000 ]
  mass: 140.907650
- symbol: Pr # 55
  coordinates: [  0.5962249400000000,  0.2764822500000000,  0.7296149199999999 ]
  mass: 140.907650
- symbol: Pr # 56
  coordinates: [  0.4037750600000000,  0.7764822500000000,  0.7703850800000001 ]
  mass: 140.907650
- symbol: Pr # 57
  coordinates: [  0.3884184700000000,  0.5214266600000000,  0.2618839800000000 ]
  mass: 140.907650
- symbol: Pr # 58
  coordinates: [  0.6115815300000000,  0.0214266600000000,  0.2381160200000000 ]
  mass: 140.907650
- symbol: Pr # 59
  coordinates: [  0.6115815300000000,  0.4785733400000000,  0.7381160200000000 ]
  mass: 140.907650
- symbol: Pr # 60
  coordinates: [  0.3884184700000000,  0.9785733400000000,  0.7618839800000000 ]
  mass: 140.907650
- symbol: Pr # 61
  coordinates: [  0.6192488600000000,  0.6158050400000000,  0.1358068900000000 ]
  mass: 140.907650
- symbol: Pr # 62
  coordinates: [  0.3807511400000000,  0.1158050400000000,  0.3641931100000000 ]
  mass: 140.907650
- symbol: Pr # 63
  coordinates: [  0.3807511400000000,  0.3841949600000000,  0.8641931100000000 ]
  mass: 140.907650
- symbol: Pr # 64
  coordinates: [  0.6192488600000000,  0.8841949600000000,  0.6358068900000000 ]
  mass: 140.907650
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