Materials id 24603 / CaAl2Si2(H2O5)2 / Pna2_1 (33)

Phonon band structure

../../_images/mp-24603-band.png

Phonon DOS

../../_images/mp-24603-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24603-tprops.png

POSCAR.yaml

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

lattice:
- [    13.0031096399999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.7482357600000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.8830485100000001 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.8889059600000000,  0.8385905500000000,  0.2764101100000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.1110940400000000,  0.1614094500000000,  0.7764101100000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.3889059600000000,  0.6614094500000000,  0.2764101100000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.6110940400000000,  0.3385905500000000,  0.7764101100000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.5205702800000001,  0.7776662000000000,  0.2507638200000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.4794297200000000,  0.2223338000000000,  0.7507638200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.0205702800000000,  0.7223338000000000,  0.2507638200000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.9794297199999999,  0.2776662000000000,  0.7507638200000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.7740839100000000,  0.9464090900000000,  0.1706468300000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.2259160900000000,  0.0535909100000000,  0.6706468300000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.2740839100000000,  0.5535909100000000,  0.1706468300000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.7259160900000000,  0.4464090900000000,  0.6706468300000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.6667265700000000,  0.8741799200000000,  0.2568931500000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.3332734300000000,  0.1258200800000000,  0.7568931500000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.1667265700000000,  0.6258200800000000,  0.2568931500000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.8332734300000000,  0.3741799200000000,  0.7568931500000000 ]
  mass: 1.007940
- symbol: O  # 17
  coordinates: [  0.6268285000000000,  0.6119753600000000,  0.5308285500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2537859900000000,  0.1398302300000000,  0.7588403300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9596342600000000,  0.8772548900000000,  0.2606880200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7537859900000000,  0.3601697700000000,  0.7588403300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7511310000000000,  0.8022072900000000,  0.7571216600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2488690000000000,  0.1977927100000000,  0.2571216600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2511310000000000,  0.6977927100000000,  0.7571216600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7488690000000000,  0.3022072900000000,  0.2571216600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8731715000000000,  0.1119753600000000,  0.0308285500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1268285000000000,  0.8880246400000000,  0.5308285500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3731715000000000,  0.3880246400000000,  0.0308285500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7462140100000000,  0.8601697699999999,  0.2588403300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6197656900000000,  0.1248358000000000,  0.0190859100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3802343100000000,  0.8751641999999999,  0.5190859100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1197656900000000,  0.3751642000000000,  0.0190859100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8802343100000000,  0.6248358000000001,  0.5190859100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1151517800000000,  0.3719785800000000,  0.4775164900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8848482200000000,  0.6280214200000001,  0.9775164900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6151517800000000,  0.1280214200000000,  0.4775164900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3848482200000000,  0.8719785799999999,  0.9775164900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3825134100000000,  0.3752810000000000,  0.4806945900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6174865899999999,  0.6247190000000000,  0.9806945900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8825134100000001,  0.1247190000000000,  0.4806945900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1174865900000000,  0.8752810000000000,  0.9806945900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9391082900000000,  0.8856682600000000,  0.7477578100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0608917100000000,  0.1143317400000000,  0.2477578100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4391082900000000,  0.6143317400000000,  0.7477578100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5608917100000000,  0.3856682600000000,  0.2477578100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5638430300000000,  0.8832164600000000,  0.7437423300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4361569700000000,  0.1167835400000000,  0.2437423300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0638430300000000,  0.6167835400000000,  0.7437423300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9361569700000000,  0.3832164600000000,  0.2437423300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9495637800000000,  0.3854713900000000,  0.7506534100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0504362200000000,  0.6145286100000000,  0.2506534100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4495637800000000,  0.1145286100000000,  0.7506534100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5504362200000000,  0.8854713900000000,  0.2506534100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5403657400000000,  0.3772548900000000,  0.7606880200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4596342600000000,  0.6227451100000000,  0.2606880200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0403657400000000,  0.1227451100000000,  0.7606880200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2462140100000000,  0.6398302300000001,  0.2588403300000000 ]
  mass: 15.999400
- symbol: Al # 57
  coordinates: [  0.4987997200000000,  0.0007587600000000,  0.4980036800000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.9978513500000000,  0.9963802400000000,  0.0044217900000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.0021486500000000,  0.0036197600000000,  0.5044217900000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.4978513500000000,  0.5036197600000000,  0.0044217900000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.5021486500000000,  0.4963802400000000,  0.5044217900000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.5012002800000001,  0.9992412400000000,  0.9980036799999999 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.0012002800000000,  0.5007587600000000,  0.9980036799999999 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.9987997199999999,  0.4992412400000000,  0.4980036800000000 ]
  mass: 26.981539
- symbol: Si # 65
  coordinates: [  0.8658957700000000,  0.2256103600000000,  0.2516951000000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.1313287400000000,  0.2718632700000000,  0.2478699100000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.8686712599999999,  0.7281367300000000,  0.7478699100000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.3686712600000000,  0.7718632700000000,  0.7478699100000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.6313287400000001,  0.2281367300000000,  0.2478699100000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.6341042300000000,  0.7256103600000000,  0.7516950999999999 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.1341042300000000,  0.7743896400000000,  0.7516950999999999 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.3658957700000000,  0.2743896400000000,  0.2516951000000000 ]
  mass: 28.085500
- symbol: Ca # 73
  coordinates: [  0.7522721700000000,  0.5831886400000000,  0.2337664600000000 ]
  mass: 40.078000
- symbol: Ca # 74
  coordinates: [  0.2477278300000000,  0.4168113600000000,  0.7337664600000000 ]
  mass: 40.078000
- symbol: Ca # 75
  coordinates: [  0.2522721700000000,  0.9168113600000000,  0.2337664600000000 ]
  mass: 40.078000
- symbol: Ca # 76
  coordinates: [  0.7477278300000000,  0.0831886400000000,  0.7337664600000000 ]
  mass: 40.078000
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
- 73
- 74
- 75
- 76

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