Materials id 23662 / LiB(HO)4 / Pbca (61)

Phonon band structure

../../_images/mp-23662-band.png

Phonon DOS

../../_images/mp-23662-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23662-tprops.png

POSCAR.yaml

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

lattice:
- [     7.6026268100000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.3739428199999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.1598414100000003 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.9334194400000000,  0.7118676900000001,  0.4288148300000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.4334194400000000,  0.7881323099999999,  0.5711851700000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.0665805600000000,  0.2118676900000000,  0.0711851700000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.5665805600000000,  0.2881323100000000,  0.9288148300000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.0665805600000000,  0.2881323100000000,  0.5711851700000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.5665805600000000,  0.2118676900000000,  0.4288148300000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.9334194400000000,  0.7881323099999999,  0.9288148300000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.4334194400000000,  0.7118676900000001,  0.0711851700000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.9772762600000000,  0.6167112400000000,  0.2471214700000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.4772762600000000,  0.8832887600000000,  0.7528785300000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.0227237400000000,  0.1167112400000000,  0.2528785300000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.5227237400000000,  0.3832887600000000,  0.7471214700000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.0227237400000000,  0.3832887600000000,  0.7528785300000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.5227237400000000,  0.1167112400000000,  0.2471214700000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.9772762600000000,  0.8832887600000000,  0.7471214700000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.4772762600000000,  0.6167112400000000,  0.2528785300000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.1052359800000000,  0.9790380100000000,  0.4110610300000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.6052359800000000,  0.5209619900000000,  0.5889389700000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.8947640200000000,  0.4790380100000000,  0.0889389700000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.3947640200000000,  0.0209619900000000,  0.9110610300000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.8947640200000000,  0.0209619900000000,  0.5889389700000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.3947640200000000,  0.4790380100000000,  0.4110610300000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.1052359800000000,  0.5209619900000000,  0.9110610300000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.6052359800000000,  0.9790380100000000,  0.0889389700000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.6513658000000000,  0.8935532000000000,  0.4756698400000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.1513658000000000,  0.6064468000000000,  0.5243301600000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.3486342000000000,  0.3935532000000000,  0.0243301600000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.8486342000000000,  0.1064468000000000,  0.9756698400000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.3486342000000000,  0.1064468000000000,  0.5243301600000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.8486342000000000,  0.3935532000000000,  0.4756698400000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.6513658000000000,  0.6064468000000000,  0.9756698400000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.1513658000000000,  0.8935532000000000,  0.0243301600000000 ]
  mass: 1.007940
- symbol: Li # 33
  coordinates: [  0.3769168700000000,  0.8747285000000000,  0.3029604700000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.8769168700000000,  0.6252715000000000,  0.6970395300000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.6230831300000000,  0.3747285000000000,  0.1970395300000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.1230831300000000,  0.1252715000000000,  0.8029604700000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.6230831300000000,  0.1252715000000000,  0.6970395300000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.1230831300000000,  0.3747285000000000,  0.3029604700000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.3769168700000000,  0.6252715000000000,  0.8029604700000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.8769168700000000,  0.8747285000000000,  0.1970395300000000 ]
  mass: 6.941000
- symbol: B  # 41
  coordinates: [  0.6741310700000001,  0.6569258100000001,  0.4104022600000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.1741310700000000,  0.8430741899999999,  0.5895977400000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.3258689300000000,  0.1569258100000000,  0.0895977400000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.8258689299999999,  0.3430741900000000,  0.9104022600000000 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.3258689300000000,  0.3430741900000000,  0.5895977400000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.8258689299999999,  0.1569258100000000,  0.4104022600000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.6741310700000001,  0.8430741899999999,  0.9104022600000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.1741310700000000,  0.6569258100000001,  0.0895977400000000 ]
  mass: 10.811000
- symbol: O  # 49
  coordinates: [  0.8443658800000000,  0.7049816400000000,  0.3455106800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3443658800000000,  0.7950183600000000,  0.6544893200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1556341200000000,  0.2049816400000000,  0.1544893200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6556341200000000,  0.2950183600000000,  0.8455106800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1556341200000000,  0.2950183600000000,  0.6544893200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6556341200000000,  0.2049816400000000,  0.3455106800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8443658800000000,  0.7950183600000000,  0.8455106800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3443658800000000,  0.7049816400000000,  0.1544893200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5650927200000000,  0.5563978100000000,  0.3159710600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0650927200000000,  0.9436021900000000,  0.6840289400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4349072800000000,  0.0563978100000000,  0.1840289400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9349072800000000,  0.4436021900000000,  0.8159710600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.4349072800000000,  0.4436021900000000,  0.6840289400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9349072800000000,  0.0563978100000000,  0.3159710600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5650927200000000,  0.9436021900000000,  0.8159710600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0650927200000000,  0.5563978100000000,  0.1840289400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.7158379100000000,  0.5646695600000000,  0.5436159100000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.2158379100000000,  0.9353304400000000,  0.4563840900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.2841620900000000,  0.0646695600000000,  0.9563840900000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7841620900000000,  0.4353304400000000,  0.0436159100000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.2841620900000000,  0.4353304400000000,  0.4563840900000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.7841620900000000,  0.0646695600000000,  0.5436159100000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.7158379100000000,  0.9353304400000000,  0.0436159100000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2158379100000000,  0.5646695600000000,  0.9563840900000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.5715504100000000,  0.8062419100000000,  0.4412641100000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.0715504100000000,  0.6937580900000000,  0.5587358900000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.4284495900000000,  0.3062419100000000,  0.0587358900000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.9284495900000000,  0.1937580900000000,  0.9412641100000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.4284495900000000,  0.1937580900000000,  0.5587358900000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.9284495900000000,  0.3062419100000000,  0.4412641100000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.5715504100000000,  0.6937580900000000,  0.9412641100000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.0715504100000000,  0.8062419100000000,  0.0587358900000000 ]
  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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80

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