Materials id 558358 / Ca(B3O5)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-558358-band.png

Phonon DOS

../../_images/mp-558358-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558358-tprops.png

POSCAR.yaml

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

lattice:
- [     9.8197662700000006,     0.0000000000000000,    -0.0202895900000000 ] # a
- [     0.0000000000000000,     8.7353691700000002,     0.0000000000000000 ] # b
- [    -4.1168650900000001,     0.0000000000000000,     8.1382569300000007 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.2802310000000000,  0.8831751100000000,  0.0357903100000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.2802310000000000,  0.6168248900000000,  0.5357903100000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.7197690000000000,  0.1168248900000000,  0.9642096900000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.7197690000000000,  0.3831751100000000,  0.4642096900000000 ]
  mass: 40.078000
- symbol: B  # 5
  coordinates: [  0.5820567000000000,  0.7365035900000000,  0.8773259500000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.4179433000000000,  0.2365035900000000,  0.6226740500000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.0026191400000000,  0.7696636800000000,  0.4384526900000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.4180609500000000,  0.9761403500000000,  0.7364782900000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.0567097600000000,  0.8802677700000000,  0.2174962400000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.8240532600000000,  0.5575637700000000,  0.7511602900000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.2814159300000000,  0.0312006100000000,  0.4380263800000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.9973808600000000,  0.2696636800000000,  0.0615473100000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.5819390500000000,  0.4761403500000000,  0.7635217100000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0026191400000000,  0.7303363200000000,  0.9384526900000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.5820567000000000,  0.7634964100000000,  0.3773259500000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.5819390500000000,  0.0238596500000000,  0.2635217100000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.1759467400000000,  0.0575637700000000,  0.7488397100000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.4179433000000000,  0.2634964100000000,  0.1226740500000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.9432902399999999,  0.1197322300000000,  0.7825037600000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.1759467400000000,  0.4424362300000000,  0.2488397100000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.7185840700000000,  0.5312006100000000,  0.0619736200000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.9432902399999999,  0.3802677700000000,  0.2825037600000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.4180609500000000,  0.5238596500000000,  0.2364782900000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.0567097600000000,  0.6197322300000000,  0.7174962400000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.7185840700000000,  0.9687993900000000,  0.5619736200000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.9973808600000000,  0.2303363200000000,  0.5615473100000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.2814159300000000,  0.4687993900000000,  0.9380263800000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.8240532600000000,  0.9424362300000000,  0.2511602900000000 ]
  mass: 10.811000
- symbol: O  # 29
  coordinates: [  0.6948275400000000,  0.0305358600000000,  0.1965967000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0723053300000000,  0.6877401100000000,  0.5796154800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3051724600000000,  0.9694641400000000,  0.8034033000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4777540400000000,  0.3656392500000000,  0.2511757700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5516730900000000,  0.6106136900000000,  0.3507551100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1264065500000000,  0.1418565100000000,  0.6053051800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6708048000000000,  0.6837551800000000,  0.0341650200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5222459600000000,  0.8656392500000000,  0.2488242300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6708048000000000,  0.8162448200000000,  0.5341650200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8211969700000000,  0.4955093700000000,  0.2189588900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5516730900000000,  0.8893863100000000,  0.8507551100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3291952000000000,  0.1837551800000000,  0.4658349800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9276946700000001,  0.1877401100000000,  0.9203845200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9034740900000000,  0.9491598400000000,  0.1606827000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3291952000000000,  0.3162448200000000,  0.9658349800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9206229400000000,  0.2676939100000000,  0.1551782900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0793770600000000,  0.7323060900000000,  0.8448217099999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0723053300000000,  0.8122598900000000,  0.0796154800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4777540400000000,  0.1343607500000000,  0.7511757700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6948275400000000,  0.4694641400000000,  0.6965967000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3051724600000000,  0.5305358600000000,  0.3034033000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6559393000000000,  0.4241223600000000,  0.9356027700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0793770600000000,  0.7676939100000000,  0.3448217100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0965259100000000,  0.4491598400000000,  0.3393173000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3440607000000000,  0.5758776400000000,  0.0643972300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5222459600000000,  0.6343607500000000,  0.7488242300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4483269100000000,  0.3893863100000000,  0.6492448900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8735934500000000,  0.8581434900000000,  0.3946948200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1264065500000000,  0.3581434900000000,  0.1053051800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4483269100000000,  0.1106136900000000,  0.1492448900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3440607000000000,  0.9241223600000000,  0.5643972300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9206229400000000,  0.2323060900000000,  0.6551782900000001 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1788030300000000,  0.5044906300000001,  0.7810411100000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8735934500000000,  0.6418565100000000,  0.8946948200000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6559393000000000,  0.0758776400000000,  0.4356027700000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9276946700000001,  0.3122598900000000,  0.4203845200000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.0965259100000000,  0.0508401600000000,  0.8393173000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.1788030300000000,  0.9955093699999999,  0.2810411100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.8211969700000000,  0.0044906300000000,  0.7189588900000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.9034740900000000,  0.5508401600000000,  0.6606827000000000 ]
  mass: 15.999400
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

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