Materials id 6796 / Ca5Si2CO11 / P2_1/c (14)

Phonon band structure

../../_images/mp-6796-band.png

Phonon DOS

../../_images/mp-6796-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6796-tprops.png

POSCAR.yaml

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

lattice:
- [    14.1118897200000006,     0.0000000000000000,     0.0059359500000000 ] # a
- [     0.0000000000000000,     6.6602593600000004,     0.0000000000000000 ] # b
- [    -2.0617261400000002,     0.0000000000000000,    10.2155185599999996 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.2802512600000000,  0.3015398200000000,  0.6884274600000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.2802512600000000,  0.1984601800000000,  0.1884274600000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.7197487400000000,  0.6984601800000000,  0.3115725400000000 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.7197487400000000,  0.8015398200000000,  0.8115725400000000 ]
  mass: 12.010700
- symbol: O  # 5
  coordinates: [  0.3342205100000000,  0.5669184200000000,  0.3896893700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7714363800000000,  0.6866961200000000,  0.4298922900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7714363800000000,  0.8133038800000000,  0.9298922900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2285636200000000,  0.3133038800000000,  0.5701077100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2361549300000000,  0.1971984800000000,  0.2870517000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7638450700000000,  0.6971984800000000,  0.2129483000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7638450700000000,  0.8028015200000000,  0.7129483000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2361549300000000,  0.3028015200000000,  0.7870517000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4704099900000000,  0.8386445000000000,  0.1019683500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5295900100000001,  0.3386445000000000,  0.3980316500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5295900100000001,  0.1613555000000000,  0.8980316500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4704099900000000,  0.6613555000000000,  0.6019683500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3297667100000000,  0.5743851000000000,  0.0237868100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6702332900000000,  0.0743851000000000,  0.4762131900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1129476500000000,  0.8336382400000000,  0.2658158700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3297667100000000,  0.9256149000000000,  0.5237868100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3342205100000000,  0.9330815800000000,  0.8896893700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6657794900000000,  0.4330815800000000,  0.6103106300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6657794900000000,  0.0669184200000000,  0.1103106300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2285636200000000,  0.1866961200000000,  0.0701077100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4670007900000000,  0.6516368800000000,  0.8829596600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5329992099999999,  0.1516368800000000,  0.6170403400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5329992099999999,  0.3483631200000000,  0.1170403400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4670007900000000,  0.8483631200000000,  0.3829596600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3719096100000000,  0.2167504200000000,  0.2068465600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3719096100000000,  0.2832495800000000,  0.7068465600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6280903900000000,  0.7832495800000000,  0.7931534400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6280903900000000,  0.7167504200000000,  0.2931534400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9399762500000000,  0.7587193600000000,  0.6278573600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0600237500000000,  0.2587193600000000,  0.8721426400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0600237500000000,  0.2412806400000000,  0.3721426400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9399762500000000,  0.7412806400000000,  0.1278573600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0977385400000000,  0.0075190700000000,  0.6388628900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9022614600000000,  0.5075190700000000,  0.8611371100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9022614600000000,  0.9924809300000000,  0.3611371100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0977385400000000,  0.4924809300000000,  0.1388628900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0816643100000000,  0.6635034800000000,  0.5034018900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9183356900000000,  0.1635034800000000,  0.9965981100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9183356900000000,  0.3364965200000000,  0.4965981100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0816643100000000,  0.8364965200000000,  0.0034018900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1129476500000000,  0.6663617600000000,  0.7658158700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8870523500000000,  0.1663617600000000,  0.7341841300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8870523500000000,  0.3336382400000000,  0.2341841300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6702332900000000,  0.4256149000000000,  0.9762131900000000 ]
  mass: 15.999400
- symbol: Si # 49
  coordinates: [  0.6044449900000000,  0.2499715400000000,  0.0266616800000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.3955550100000000,  0.7499715400000000,  0.4733383200000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.3955550100000000,  0.7500284600000000,  0.9733383200000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.6044449900000000,  0.2500284600000000,  0.5266616800000000 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.0568040400000000,  0.7225201900000000,  0.1332391600000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.9431959600000001,  0.2225201900000000,  0.3667608400000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.9431959600000001,  0.2774798100000000,  0.8667608400000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.0568040400000000,  0.7774798100000000,  0.6332391600000000 ]
  mass: 28.085500
- symbol: Ca # 57
  coordinates: [  0.1694663900000000,  0.5075614300000000,  0.9539496100000000 ]
  mass: 40.078000
- symbol: Ca # 58
  coordinates: [  0.1736861500000000,  0.5076928100000000,  0.3662361100000000 ]
  mass: 40.078000
- symbol: Ca # 59
  coordinates: [  0.1736861500000000,  0.9923071900000000,  0.8662361100000000 ]
  mass: 40.078000
- symbol: Ca # 60
  coordinates: [  0.8263138500000000,  0.4923071900000000,  0.6337638900000000 ]
  mass: 40.078000
- symbol: Ca # 61
  coordinates: [  0.8305336100000000,  0.4924385700000000,  0.0460503900000000 ]
  mass: 40.078000
- symbol: Ca # 62
  coordinates: [  0.1694663900000000,  0.9924385700000000,  0.4539496100000000 ]
  mass: 40.078000
- symbol: Ca # 63
  coordinates: [  0.8263138500000000,  0.0076928100000000,  0.1337638900000000 ]
  mass: 40.078000
- symbol: Ca # 64
  coordinates: [  0.8305336100000000,  0.0075614300000000,  0.5460503900000000 ]
  mass: 40.078000
- symbol: Ca # 65
  coordinates: [  0.4554111700000000,  0.5607056000000000,  0.2396935500000000 ]
  mass: 40.078000
- symbol: Ca # 66
  coordinates: [  0.5445888300000000,  0.0607056000000000,  0.2603064500000000 ]
  mass: 40.078000
- symbol: Ca # 67
  coordinates: [  0.5445888300000000,  0.4392944000000000,  0.7603064500000000 ]
  mass: 40.078000
- symbol: Ca # 68
  coordinates: [  0.4554111700000000,  0.9392944000000000,  0.7396935500000000 ]
  mass: 40.078000
- symbol: Ca # 69
  coordinates: [  0.6108168899999999,  0.7423457400000000,  0.0320622200000000 ]
  mass: 40.078000
- symbol: Ca # 70
  coordinates: [  0.3891831100000000,  0.2423457400000000,  0.4679377800000000 ]
  mass: 40.078000
- symbol: Ca # 71
  coordinates: [  0.3891831100000000,  0.2576542600000000,  0.9679377800000000 ]
  mass: 40.078000
- symbol: Ca # 72
  coordinates: [  0.6108168899999999,  0.7576542600000000,  0.5320622200000000 ]
  mass: 40.078000
- symbol: Ca # 73
  coordinates: [  0.0739504300000000,  0.1590034400000000,  0.1406696900000000 ]
  mass: 40.078000
- symbol: Ca # 74
  coordinates: [  0.9260495700000000,  0.6590034400000000,  0.3593303100000000 ]
  mass: 40.078000
- symbol: Ca # 75
  coordinates: [  0.9260495700000000,  0.8409965600000000,  0.8593303100000000 ]
  mass: 40.078000
- symbol: Ca # 76
  coordinates: [  0.0739504300000000,  0.3409965600000000,  0.6406696900000000 ]
  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

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