Materials id 556679 / Na2Ca3Si3O10 / C2/c (15)

Phonon band structure

../../_images/mp-556679-band.png

Phonon DOS

../../_images/mp-556679-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556679-tprops.png

POSCAR.yaml

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

lattice:
- [    16.2853780599999993,     0.0000000000000000,    -0.0032552600000000 ] # a
- [     0.0000000000000000,     5.1289843299999998,     0.0000000000000000 ] # b
- [    -0.6656371100000000,     0.0000000000000000,    11.2911808699999998 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.9553336400000000,  0.2319491500000000,  0.0343788300000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.9553336400000000,  0.7680508500000000,  0.5343788300000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.5446663600000000,  0.7319491500000000,  0.4656211700000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.5446663600000000,  0.2680508500000000,  0.9656211700000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.4553336400000000,  0.7319491500000000,  0.0343788300000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.4553336400000000,  0.2680508500000000,  0.5343788300000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.0446663600000000,  0.2319491500000000,  0.4656211700000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.0446663600000000,  0.7680508500000000,  0.9656211700000000 ]
  mass: 22.989769
- symbol: Ca # 9
  coordinates: [  0.8475819500000000,  0.7636731800000000,  0.7924755000000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.8475819500000000,  0.2363268200000000,  0.2924755000000000 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.6524180500000000,  0.2636731800000000,  0.7075245000000000 ]
  mass: 40.078000
- symbol: Ca # 13
  coordinates: [  0.6524180500000000,  0.7363268200000000,  0.2075245000000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 15
  coordinates: [  0.3475819500000000,  0.2636731800000000,  0.7924755000000000 ]
  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.3475819500000000,  0.7363268200000000,  0.2924755000000000 ]
  mass: 40.078000
- symbol: Ca # 17
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 18
  coordinates: [  0.1524180500000000,  0.7636731800000000,  0.7075245000000000 ]
  mass: 40.078000
- symbol: Ca # 19
  coordinates: [  0.1524180500000000,  0.2363268200000000,  0.2075245000000000 ]
  mass: 40.078000
- symbol: Ca # 20
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Si # 21
  coordinates: [  0.5000000000000000,  0.2973750400000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.5000000000000000,  0.7026249600000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.8479125000000000,  0.6884718800000000,  0.1034123500000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.8479125000000000,  0.3115281200000000,  0.6034123500000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.6520875000000000,  0.8115281200000000,  0.8965876500000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.6520875000000000,  0.1884718800000000,  0.3965876500000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.0000000000000000,  0.7973750400000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.0000000000000000,  0.2026249600000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.3479125000000000,  0.1884718800000000,  0.1034123500000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.3479125000000000,  0.8115281200000000,  0.6034123500000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.1520875000000000,  0.3115281200000000,  0.8965876500000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.1520875000000000,  0.6884718800000000,  0.3965876500000000 ]
  mass: 28.085500
- symbol: O  # 33
  coordinates: [  0.6560035100000000,  0.4967483800000000,  0.8901366400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6427746900000000,  0.0607354000000000,  0.5273668700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9563148100000000,  0.0340736500000000,  0.8495180400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5436851900000000,  0.5340736500000000,  0.6504819600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5678556500000000,  0.0837507800000000,  0.3142181800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8572253100000000,  0.4392646000000000,  0.4726331300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9321443500000000,  0.4162492200000000,  0.6857818200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6427746900000000,  0.9392646000000000,  0.0273668700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8572253100000000,  0.5607354000000000,  0.9726331300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8439964900000000,  0.9967483800000000,  0.6098633600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9563148100000000,  0.9659263500000000,  0.3495180400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7720413100000000,  0.4657639500000000,  0.6627904400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8439964900000000,  0.0032516200000000,  0.1098633600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6560035100000000,  0.5032516200000000,  0.3901366400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9321443500000000,  0.5837507800000000,  0.1857818200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7279586900000000,  0.9657639500000000,  0.8372095600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7720413100000000,  0.5342360500000000,  0.1627904400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5436851900000000,  0.4659263500000000,  0.1504819600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5678556500000000,  0.9162492200000000,  0.8142181800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7279586900000000,  0.0342360500000000,  0.3372095600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1560035100000000,  0.9967483800000000,  0.8901366400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1427746900000000,  0.5607354000000000,  0.5273668700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4563148100000000,  0.5340736500000000,  0.8495180400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0436851900000000,  0.0340736500000000,  0.6504819600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0678556500000000,  0.5837507800000000,  0.3142181800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3572253100000000,  0.9392646000000000,  0.4726331300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4321443500000000,  0.9162492200000000,  0.6857818200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1427746900000000,  0.4392646000000000,  0.0273668700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3572253100000000,  0.0607354000000000,  0.9726331300000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3439964900000000,  0.4967483800000000,  0.6098633600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4563148100000000,  0.4659263500000000,  0.3495180400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.2720413100000000,  0.9657639500000000,  0.6627904400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.3439964900000000,  0.5032516200000000,  0.1098633600000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.1560035100000000,  0.0032516200000000,  0.3901366400000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.4321443500000000,  0.0837507800000000,  0.1857818200000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2279586900000000,  0.4657639500000000,  0.8372095600000000 ]
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- symbol: O  # 69
  coordinates: [  0.2720413100000000,  0.0342360500000000,  0.1627904400000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.0436851900000000,  0.9659263500000000,  0.1504819600000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.0678556500000000,  0.4162492200000000,  0.8142181800000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2279586900000000,  0.5342360500000000,  0.3372095600000000 ]
  mass: 15.999400
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

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