Materials id 6194 / K4UC3O11 / bdt

Phonon band structure

../../_images/mp-6194-band.png

Phonon DOS

../../_images/mp-6194-dos.png

Thermal properties at constant volume

../../_images/mp-6194-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3504065500000006,     0.0000000000000000,    -0.0142339800000000 ] # a
- [     0.0000000000000000,     9.2224821200000004,     0.0000000000000000 ] # b
- [    -0.9875836800000000,     0.0000000000000000,    12.2404854800000003 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.5000000000000000,  0.9907300400000000,  0.2500000000000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.5000000000000000,  0.0092699600000000,  0.7500000000000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.8777558400000000,  0.9573732500000000,  0.4147361400000000 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.1222441600000000,  0.9573732500000000,  0.0852638600000000 ]
  mass: 12.010700
- symbol: C  # 5
  coordinates: [  0.1222441600000000,  0.0426267500000000,  0.5852638600000000 ]
  mass: 12.010700
- symbol: C  # 6
  coordinates: [  0.8777558400000000,  0.0426267500000000,  0.9147361400000000 ]
  mass: 12.010700
- symbol: C  # 7
  coordinates: [  0.0000000000000000,  0.4907300400000000,  0.2500000000000000 ]
  mass: 12.010700
- symbol: C  # 8
  coordinates: [  0.0000000000000000,  0.5092699600000000,  0.7500000000000000 ]
  mass: 12.010700
- symbol: C  # 9
  coordinates: [  0.3777558400000000,  0.4573732500000000,  0.4147361400000000 ]
  mass: 12.010700
- symbol: C  # 10
  coordinates: [  0.6222441600000000,  0.4573732500000000,  0.0852638600000000 ]
  mass: 12.010700
- symbol: C  # 11
  coordinates: [  0.6222441600000000,  0.5426267500000000,  0.5852638600000000 ]
  mass: 12.010700
- symbol: C  # 12
  coordinates: [  0.3777558400000000,  0.5426267500000000,  0.9147361400000000 ]
  mass: 12.010700
- symbol: O  # 13
  coordinates: [  0.3360744800000000,  0.2987423500000000,  0.1799154600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6639255200000000,  0.2987423500000000,  0.3200845400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6639255200000000,  0.7012576500000000,  0.8200845400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3360744800000000,  0.7012576500000000,  0.6799154600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4584938900000000,  0.9319784700000000,  0.8299952500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5415061100000000,  0.9319784700000000,  0.6700047500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5415061100000000,  0.0680215300000000,  0.1700047500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4584938900000000,  0.0680215300000000,  0.3299952500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3981516600000000,  0.6836883600000000,  0.9207404800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6018483400000000,  0.6836883600000000,  0.5792595200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6018483400000000,  0.3163116400000000,  0.0792595200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3981516600000000,  0.3163116400000000,  0.4207404800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9384398500000000,  0.9787811100000000,  0.8380149099999999 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0615601500000000,  0.9787811100000000,  0.6619850900000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0615601500000000,  0.0212188900000000,  0.1619850900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9384398500000000,  0.0212188900000000,  0.3380149100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5000000000000000,  0.1462023600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5000000000000000,  0.8537976400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8058271700000000,  0.9761933100000000,  0.9753154100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1941728300000000,  0.9761933100000000,  0.5246845900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1941728300000000,  0.0238066900000000,  0.0246845900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8058271700000000,  0.0238066900000000,  0.4753154100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8360744800000000,  0.7987423500000000,  0.1799154600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1639255200000000,  0.7987423500000000,  0.3200845400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1639255200000000,  0.2012576500000000,  0.8200845400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8360744800000000,  0.2012576500000000,  0.6799154600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9584938900000000,  0.4319784700000000,  0.8299952500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0415061100000000,  0.4319784700000000,  0.6700047500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0415061100000000,  0.5680215300000000,  0.1700047500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9584938900000000,  0.5680215300000000,  0.3299952500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8981516600000000,  0.1836883600000000,  0.9207404800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1018483400000000,  0.1836883600000000,  0.5792595200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1018483400000000,  0.8163116400000000,  0.0792595200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8981516600000000,  0.8163116400000000,  0.4207404800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4384398500000000,  0.4787811100000000,  0.8380149099999999 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5615601500000000,  0.4787811100000000,  0.6619850900000001 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5615601500000000,  0.5212188900000000,  0.1619850900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4384398500000000,  0.5212188900000000,  0.3380149100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0000000000000000,  0.6462023600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0000000000000000,  0.3537976400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3058271700000000,  0.4761933100000000,  0.9753154100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6941728300000000,  0.4761933100000000,  0.5246845900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6941728300000000,  0.5238066900000000,  0.0246845900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3058271700000000,  0.5238066900000000,  0.4753154100000000 ]
  mass: 15.999400
- symbol: K  # 57
  coordinates: [  0.3938412400000000,  0.1814581400000000,  0.9572666500000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.6061587600000000,  0.1814581400000000,  0.5427333500000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.6061587600000000,  0.8185418600000000,  0.0427333500000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.3938412400000000,  0.8185418600000000,  0.4572666500000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.8153884000000000,  0.1514883700000000,  0.1571719900000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.1846116000000000,  0.1514883700000000,  0.3428280100000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.1846116000000000,  0.8485116300000000,  0.8428280100000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.8153884000000000,  0.8485116300000000,  0.6571719900000000 ]
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- symbol: K  # 65
  coordinates: [  0.8938412400000000,  0.6814581400000000,  0.9572666500000000 ]
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- symbol: K  # 66
  coordinates: [  0.1061587600000000,  0.6814581400000000,  0.5427333500000000 ]
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- symbol: K  # 67
  coordinates: [  0.1061587600000000,  0.3185418600000000,  0.0427333500000000 ]
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- symbol: K  # 68
  coordinates: [  0.8938412400000000,  0.3185418600000000,  0.4572666500000000 ]
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- symbol: K  # 69
  coordinates: [  0.3153884000000000,  0.6514883700000000,  0.1571719900000000 ]
  mass: 39.098300
- symbol: K  # 70
  coordinates: [  0.6846116000000000,  0.6514883700000000,  0.3428280100000000 ]
  mass: 39.098300
- symbol: K  # 71
  coordinates: [  0.6846116000000000,  0.3485116300000000,  0.8428280100000000 ]
  mass: 39.098300
- symbol: K  # 72
  coordinates: [  0.3153884000000000,  0.3485116300000000,  0.6571719900000000 ]
  mass: 39.098300
- symbol: U  # 73
  coordinates: [  0.5000000000000000,  0.3010359500000000,  0.2500000000000000 ]
  mass: 238.028910
- symbol: U  # 74
  coordinates: [  0.5000000000000000,  0.6989640499999999,  0.7500000000000000 ]
  mass: 238.028910
- symbol: U  # 75
  coordinates: [  0.0000000000000000,  0.8010359500000001,  0.2500000000000000 ]
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- symbol: U  # 76
  coordinates: [  0.0000000000000000,  0.1989640500000000,  0.7500000000000000 ]
  mass: 238.028910
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