Materials id 6753 / Ca5Si2C2O13 / P2_1/c (14)

Phonon band structure

../../_images/mp-6753-band.png

Phonon DOS

../../_images/mp-6753-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6753-tprops.png

POSCAR.yaml

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
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  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 ]
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- symbol: O  # 11
  coordinates: [  0.8865316700000000,  0.9694411200000000,  0.7243946300000000 ]
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- 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 ]
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- 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 ]
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- 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 ]
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- symbol: O  # 53
  coordinates: [  0.2492979000000000,  0.3390251500000000,  0.9496572900000000 ]
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- 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

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.

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