mp-6194-20180417.tar.lzma
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 ]
mass: 39.098300
- symbol: K # 65
coordinates: [ 0.8938412400000000, 0.6814581400000000, 0.9572666500000000 ]
mass: 39.098300
- symbol: K # 66
coordinates: [ 0.1061587600000000, 0.6814581400000000, 0.5427333500000000 ]
mass: 39.098300
- symbol: K # 67
coordinates: [ 0.1061587600000000, 0.3185418600000000, 0.0427333500000000 ]
mass: 39.098300
- symbol: K # 68
coordinates: [ 0.8938412400000000, 0.3185418600000000, 0.4572666500000000 ]
mass: 39.098300
- 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 ]
mass: 238.028910
- 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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.