mp-6753-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.5176007699999996, 0.0000000000000000, 0.0143632400000000 ] # a
- [ 0.0000000000000000, 10.2389830800000006, 0.0000000000000000 ] # b
- [ -3.9378358800000002, 0.0000000000000000, 14.5205271099999997 ] # c
points:
- symbol: C # 1
coordinates: [ 0.3410037900000000, 0.1908498500000000, 0.5311363600000000 ]
mass: 12.010700
- symbol: C # 2
coordinates: [ 0.1835508300000000, 0.8030632000000000, 0.4776777100000000 ]
mass: 12.010700
- symbol: C # 3
coordinates: [ 0.8164491699999999, 0.3030632000000000, 0.0223222900000000 ]
mass: 12.010700
- symbol: C # 4
coordinates: [ 0.8164491699999999, 0.1969368000000000, 0.5223222900000000 ]
mass: 12.010700
- symbol: C # 5
coordinates: [ 0.1835508300000000, 0.6969368000000000, 0.9776777100000000 ]
mass: 12.010700
- symbol: C # 6
coordinates: [ 0.6589962100000000, 0.8091501500000000, 0.4688636400000000 ]
mass: 12.010700
- symbol: C # 7
coordinates: [ 0.3410037900000000, 0.3091501500000000, 0.0311363600000000 ]
mass: 12.010700
- symbol: C # 8
coordinates: [ 0.6589962100000000, 0.6908498500000000, 0.9688636400000000 ]
mass: 12.010700
- symbol: O # 9
coordinates: [ 0.6349045900000000, 0.4146254100000000, 0.2737496000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8865316700000000, 0.5305588800000000, 0.2243946300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8865316700000000, 0.9694411200000000, 0.7243946300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1134683300000000, 0.4694411200000000, 0.7756053700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4458896100000000, 0.4699416000000000, 0.3987139700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5541103900000000, 0.9699416000000000, 0.1012860300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5541103900000000, 0.5300584000000000, 0.6012860300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4458896100000000, 0.0300584000000000, 0.8987139700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9466261500000001, 0.4764830200000000, 0.4013770200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0533738500000000, 0.9764830200000000, 0.0986229800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0533738500000000, 0.5235169800000000, 0.5986229800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9466261500000001, 0.0235169800000000, 0.9013770200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3666940400000000, 0.2623676300000000, 0.2708805000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7169244500000000, 0.1770768700000000, 0.4406341200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6333059599999999, 0.7376323700000000, 0.7291195000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3666940400000000, 0.2376323700000000, 0.7708805000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9154240500000000, 0.2711610200000000, 0.2746104900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0845759500000000, 0.7711610200000000, 0.2253895100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0845759500000000, 0.7288389800000000, 0.7253895100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9154240500000000, 0.2288389800000000, 0.7746104900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6789040900000000, 0.4759861300000000, 0.7777357900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1134683300000000, 0.0305588800000000, 0.2756053700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3210959100000000, 0.9759861300000000, 0.7222642100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3210959100000000, 0.5240138700000000, 0.2222642100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6789040900000000, 0.0240138700000000, 0.2777357900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6349045900000000, 0.0853745900000000, 0.7737496000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3650954100000000, 0.5853745900000000, 0.7262504000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3650954100000000, 0.9146254100000000, 0.2262504000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7011553800000000, 0.7942665000000000, 0.9274079700000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.2988446200000000, 0.2942665000000000, 0.5725920300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2988446200000000, 0.2057335000000000, 0.0725920300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7011553800000000, 0.7057335000000000, 0.4274079700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2156517800000000, 0.7959613500000000, 0.9289153900000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7843482200000000, 0.2959613500000000, 0.5710846100000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.7843482200000000, 0.2040386500000000, 0.0710846100000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.2156517800000000, 0.7040386500000000, 0.4289153900000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5175198100000000, 0.6233960400000000, 0.9263027700000001 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.4824801900000000, 0.1233960400000000, 0.5736972299999999 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.4824801900000000, 0.3766039600000000, 0.0736972300000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5175198100000000, 0.8766039600000000, 0.4263027700000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.0404173200000000, 0.6248628800000000, 0.9430635300000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.9595826800000000, 0.1248628800000000, 0.5569364700000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.9595826800000000, 0.3751371200000000, 0.0569364700000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.0404173200000000, 0.8751371200000000, 0.4430635300000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.2492979000000000, 0.3390251500000000, 0.9496572900000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.7507021000000000, 0.8390251500000000, 0.5503427100000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.7507021000000000, 0.6609748500000000, 0.0503427100000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.2492979000000000, 0.1609748500000000, 0.4496572900000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.7169244500000000, 0.3229231300000000, 0.9406341200000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.2830755500000000, 0.8229231299999999, 0.5593658800000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.2830755500000000, 0.6770768700000001, 0.0593658800000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.6333059599999999, 0.7623676300000000, 0.2291195000000000 ]
mass: 15.999400
- symbol: Si # 61
coordinates: [ 0.4285490500000000, 0.4133699700000000, 0.2958534500000000 ]
mass: 28.085500
- symbol: Si # 62
coordinates: [ 0.5714509500000000, 0.9133699700000000, 0.2041465500000000 ]
mass: 28.085500
- symbol: Si # 63
coordinates: [ 0.5714509500000000, 0.5866300300000000, 0.7041465500000000 ]
mass: 28.085500
- symbol: Si # 64
coordinates: [ 0.4285490500000000, 0.0866300300000000, 0.7958534500000000 ]
mass: 28.085500
- symbol: Si # 65
coordinates: [ 0.8645839700000000, 0.4191246300000000, 0.2981744600000000 ]
mass: 28.085500
- symbol: Si # 66
coordinates: [ 0.1354160300000000, 0.9191246300000000, 0.2018255400000000 ]
mass: 28.085500
- symbol: Si # 67
coordinates: [ 0.1354160300000000, 0.5808753700000000, 0.7018255400000000 ]
mass: 28.085500
- symbol: Si # 68
coordinates: [ 0.8645839700000000, 0.0808753700000000, 0.7981744600000000 ]
mass: 28.085500
- symbol: Ca # 69
coordinates: [ 0.0455998700000000, 0.9117921300000000, 0.6236451100000000 ]
mass: 40.078000
- symbol: Ca # 70
coordinates: [ 0.5624848500000000, 0.5768624700000000, 0.1396582100000000 ]
mass: 40.078000
- symbol: Ca # 71
coordinates: [ 0.5624848500000000, 0.9231375300000000, 0.6396582100000000 ]
mass: 40.078000
- symbol: Ca # 72
coordinates: [ 0.4375151500000000, 0.4231375300000000, 0.8603417900000000 ]
mass: 40.078000
- symbol: Ca # 73
coordinates: [ 0.9544001300000000, 0.0882078700000000, 0.3763548900000000 ]
mass: 40.078000
- symbol: Ca # 74
coordinates: [ 0.0455998700000000, 0.5882078700000000, 0.1236451100000000 ]
mass: 40.078000
- symbol: Ca # 75
coordinates: [ 0.4375151500000000, 0.0768624700000000, 0.3603417900000000 ]
mass: 40.078000
- symbol: Ca # 76
coordinates: [ 0.9544001300000000, 0.4117921300000000, 0.8763548900000000 ]
mass: 40.078000
- symbol: Ca # 77
coordinates: [ 0.3920386700000000, 0.7070398300000000, 0.3182646100000000 ]
mass: 40.078000
- symbol: Ca # 78
coordinates: [ 0.6079613300000000, 0.2070398300000000, 0.1817353900000000 ]
mass: 40.078000
- symbol: Ca # 79
coordinates: [ 0.6079613300000000, 0.2929601700000000, 0.6817353900000001 ]
mass: 40.078000
- symbol: Ca # 80
coordinates: [ 0.3920386700000000, 0.7929601700000000, 0.8182646099999999 ]
mass: 40.078000
- symbol: Ca # 81
coordinates: [ 0.9113451000000000, 0.7082528500000000, 0.3250305200000000 ]
mass: 40.078000
- symbol: Ca # 82
coordinates: [ 0.0886549000000000, 0.2082528500000000, 0.1749694800000000 ]
mass: 40.078000
- symbol: Ca # 83
coordinates: [ 0.0886549000000000, 0.2917471500000000, 0.6749694800000000 ]
mass: 40.078000
- symbol: Ca # 84
coordinates: [ 0.9113451000000000, 0.7917471500000000, 0.8250305200000000 ]
mass: 40.078000
- symbol: Ca # 85
coordinates: [ 0.2517142700000000, 0.4951312900000000, 0.4971448100000000 ]
mass: 40.078000
- symbol: Ca # 86
coordinates: [ 0.7482857300000000, 0.9951312900000000, 0.0028551900000000 ]
mass: 40.078000
- symbol: Ca # 87
coordinates: [ 0.7482857300000000, 0.5048687100000000, 0.5028551900000000 ]
mass: 40.078000
- symbol: Ca # 88
coordinates: [ 0.2517142700000000, 0.0048687100000000, 0.9971448100000000 ]
mass: 40.078000
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
- 85
- 86
- 87
- 88
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.