Materials id 558951 / K2B6H2O11 / P2_1/c (14)

Phonon band structure

../../_images/mp-558951-band.png

Phonon DOS

../../_images/mp-558951-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558951-tprops.png

POSCAR.yaml

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

lattice:
- [     9.0439848900000008,     0.0000000000000000,    -0.0419150400000000 ] # a
- [     0.0000000000000000,     6.6619171200000000,     0.0000000000000000 ] # b
- [    -8.4694419300000003,     0.0000000000000000,    15.9946498399999992 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.8806734300000000,  0.8409066300000000,  0.3689469600000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.3297301600000000,  0.5797015300000000,  0.8434840900000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.6702698400000000,  0.4202984700000000,  0.1565159100000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.8806734300000000,  0.6590933700000000,  0.8689469600000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.1193265700000000,  0.1590933700000000,  0.6310530400000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.6702698400000000,  0.0797015300000000,  0.6565159100000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.1193265700000000,  0.3409066300000000,  0.1310530400000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.3297301600000000,  0.9202984700000000,  0.3434840900000000 ]
  mass: 39.098300
- symbol: B  # 9
  coordinates: [  0.4838774500000000,  0.8986260200000000,  0.1640982200000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.7581127100000000,  0.6830929700000000,  0.0174796900000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.0634615400000000,  0.2090549200000000,  0.8354345700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.2294765900000000,  0.5352682100000000,  0.4469797400000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.7909912400000000,  0.1757407400000000,  0.8543205900000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.2418872900000000,  0.3169070300000000,  0.9825203100000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.7705234100000000,  0.4647317900000000,  0.5530202600000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.5161225500000000,  0.1013739800000000,  0.8359017800000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.7909912400000000,  0.3242592600000000,  0.3543205900000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.2090087600000000,  0.6757407400000000,  0.6456794100000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.2090087600000000,  0.8242592600000000,  0.1456794100000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.5161225500000000,  0.3986260200000000,  0.3359017800000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.9365384600000000,  0.7090549200000000,  0.6645654300000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.3018045800000000,  0.6734287799999999,  0.0482844900000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.6981954200000000,  0.1734287800000000,  0.4517155100000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.0634615400000000,  0.2909450800000000,  0.3354345700000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.7705234100000000,  0.0352682100000000,  0.0530202600000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.2418872900000000,  0.1830929700000000,  0.4825203100000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.7581127100000000,  0.8169070300000000,  0.5174796900000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.4838774500000000,  0.6013739800000000,  0.6640982200000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.6981954200000000,  0.3265712200000000,  0.9517155100000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.2294765900000000,  0.9647317900000000,  0.9469797400000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.9365384600000000,  0.7909450800000000,  0.1645654300000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.3018045800000000,  0.8265712200000001,  0.5482844900000000 ]
  mass: 10.811000
- symbol: H  # 33
  coordinates: [  0.9795305200000000,  0.3650742500000000,  0.7241889500000001 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.0204694800000000,  0.8650742500000000,  0.7758110499999999 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.7081250100000001,  0.9781939300000000,  0.1822616600000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.7081250100000001,  0.5218060700000000,  0.6822616600000000 ]
  mass: 1.007940
- symbol: H  # 37
  coordinates: [  0.0204694800000000,  0.6349257500000000,  0.2758110500000000 ]
  mass: 1.007940
- symbol: H  # 38
  coordinates: [  0.9795305200000000,  0.1349257500000000,  0.2241889500000000 ]
  mass: 1.007940
- symbol: H  # 39
  coordinates: [  0.2918749900000000,  0.4781939300000000,  0.3177383400000000 ]
  mass: 1.007940
- symbol: H  # 40
  coordinates: [  0.2918749900000000,  0.0218060700000000,  0.8177383400000000 ]
  mass: 1.007940
- symbol: O  # 41
  coordinates: [  0.1756910300000000,  0.7917106699999999,  0.5773745900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8243089700000000,  0.2082893300000000,  0.4226254100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3200408400000000,  0.4544018500000000,  0.0445515900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3698386300000000,  0.9937476400000000,  0.7939130400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8344464500000000,  0.9804694400000000,  0.1365578400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1756910300000000,  0.7082893300000001,  0.0773745900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2712716700000000,  0.1140360500000000,  0.0071209800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2440193100000000,  0.7340610000000000,  0.4650422000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6301613700000001,  0.4937476400000000,  0.7060869600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3580356100000000,  0.5642581800000001,  0.6857204600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2440193100000000,  0.7659390000000000,  0.9650422000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8611704700000000,  0.8650439900000000,  0.5991567900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9340390300000000,  0.7666021700000000,  0.7406807700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8243089700000000,  0.2917106700000000,  0.9226254100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4668703800000000,  0.7545621200000000,  0.1071759400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2712716700000000,  0.3859639500000000,  0.5071209800000001 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8936979000000000,  0.1560969600000000,  0.8194855000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1063021000000000,  0.6560969600000000,  0.6805145000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6799591600000000,  0.9544018500000000,  0.4554484100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0659609700000000,  0.2666021700000000,  0.7593192300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0659609700000000,  0.2333978300000000,  0.2593192300000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8344464500000000,  0.5195305600000000,  0.6365578400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6799591600000000,  0.5455981500000000,  0.9554484100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5331296200000000,  0.2454378800000000,  0.8928240600000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.4668703800000000,  0.7454378800000000,  0.6071759400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.1063021000000000,  0.8439030400000000,  0.1805145000000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.6419643900000001,  0.0642581800000000,  0.8142795400000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.9340390300000000,  0.7333978300000000,  0.2406807700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.6301613700000001,  0.0062523600000000,  0.2060869600000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.3698386300000000,  0.5062523600000000,  0.2939130400000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.8936979000000000,  0.3439030400000000,  0.3194855000000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.1655535500000000,  0.0195305600000000,  0.8634421600000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.8611704700000000,  0.6349560100000000,  0.0991567900000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.7559806900000000,  0.2340610000000000,  0.0349578000000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.6419643900000001,  0.4357418200000000,  0.3142795400000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.3580356100000000,  0.9357418199999999,  0.1857204600000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.7559806900000000,  0.2659390000000000,  0.5349578000000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.3200408400000000,  0.0455981500000000,  0.5445515900000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.7287283300000000,  0.8859639499999999,  0.9928790199999999 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.7287283300000000,  0.6140360500000001,  0.4928790200000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.1388295300000000,  0.1349560100000000,  0.4008432100000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.5331296200000000,  0.2545621200000000,  0.3928240600000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.1388295300000000,  0.3650439900000000,  0.9008432100000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.1655535500000000,  0.4804694400000000,  0.3634421600000000 ]
  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
- 81
- 82
- 83
- 84

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