Materials id 558268 / Ca4Si6Pb6Cl2O21 / P6_3/m (176)

Phonon band structure

../../_images/mp-558268-band.png

Phonon DOS

../../_images/mp-558268-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558268-tprops.png

POSCAR.yaml

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

lattice:
- [    10.1018549300000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.0509274599999996,     8.7484629799999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.2415429800000002 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9933112500000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0066887500000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4933112500000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5066887500000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 7
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 8
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Si # 9
  coordinates: [  0.3968117700000000,  0.9730313100000000,  0.6357246500000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.9730313100000000,  0.5762195300000000,  0.1357246500000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.5762195300000000,  0.6031882300000000,  0.8642753500000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.0269686900000000,  0.4237804700000000,  0.8642753500000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.4237804700000000,  0.3968117700000000,  0.3642753500000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.9730313100000000,  0.5762195300000000,  0.3642753500000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.4237804700000000,  0.3968117700000000,  0.1357246500000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.6031882300000000,  0.0269686900000000,  0.1357246500000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.6031882300000000,  0.0269686900000000,  0.3642753500000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.0269686900000000,  0.4237804700000000,  0.6357246500000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.5762195300000000,  0.6031882300000000,  0.6357246500000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.3968117700000000,  0.9730313100000000,  0.8642753500000000 ]
  mass: 28.085500
- symbol: Pb # 21
  coordinates: [  0.7345752000000000,  0.9897892100000000,  0.8905263100000000 ]
  mass: 207.200000
- symbol: Pb # 22
  coordinates: [  0.2654248000000000,  0.0102107900000000,  0.3905263100000000 ]
  mass: 207.200000
- symbol: Pb # 23
  coordinates: [  0.7447859700000000,  0.7345752000000000,  0.3905263100000000 ]
  mass: 207.200000
- symbol: Pb # 24
  coordinates: [  0.7447859700000000,  0.7345752000000000,  0.1094736900000000 ]
  mass: 207.200000
- symbol: Pb # 25
  coordinates: [  0.0102107900000000,  0.7447859700000000,  0.8905263100000000 ]
  mass: 207.200000
- symbol: Pb # 26
  coordinates: [  0.9897892100000000,  0.2552140300000000,  0.3905263100000000 ]
  mass: 207.200000
- symbol: Pb # 27
  coordinates: [  0.2552140300000000,  0.2654248000000000,  0.8905263100000000 ]
  mass: 207.200000
- symbol: Pb # 28
  coordinates: [  0.9897892100000000,  0.2552140300000000,  0.1094736900000000 ]
  mass: 207.200000
- symbol: Pb # 29
  coordinates: [  0.2552140300000000,  0.2654248000000000,  0.6094736900000000 ]
  mass: 207.200000
- symbol: Pb # 30
  coordinates: [  0.0102107900000000,  0.7447859700000000,  0.6094736900000000 ]
  mass: 207.200000
- symbol: Pb # 31
  coordinates: [  0.2654248000000000,  0.0102107900000000,  0.1094736900000000 ]
  mass: 207.200000
- symbol: Pb # 32
  coordinates: [  0.7345752000000000,  0.9897892100000000,  0.6094736900000000 ]
  mass: 207.200000
- symbol: Cl # 33
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: O  # 37
  coordinates: [  0.3123780400000000,  0.9259631900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7444097200000001,  0.0741956300000000,  0.0549837600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6876219600000000,  0.0740368100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5281905600000000,  0.1488977200000000,  0.6285263400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6086462000000000,  0.4651572900000000,  0.1206801400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3864148400000000,  0.3123780400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0741956300000000,  0.3297859300000000,  0.9450162400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1434888800000000,  0.6086462000000000,  0.8793198600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3297859300000000,  0.2555902800000000,  0.4450162400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8565111200000000,  0.3913538000000000,  0.3793198600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4651572900000000,  0.8565111200000000,  0.8793198600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6702140700000000,  0.7444097200000001,  0.5549837600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9258043700000000,  0.6702140700000000,  0.4450162400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6086462000000000,  0.4651572900000000,  0.3793198600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3913538000000000,  0.5348427100000001,  0.6206801400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1488977200000000,  0.6207071500000000,  0.3714736600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6207071500000000,  0.4718094400000000,  0.8714736600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6702140700000000,  0.7444097200000001,  0.9450162400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9258043700000000,  0.6702140700000000,  0.0549837600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5348427100000001,  0.1434888800000000,  0.3793198600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4718094400000000,  0.8511022800000000,  0.3714736600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5281905600000000,  0.1488977200000000,  0.8714736600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0740368100000000,  0.3864148400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3792928500000000,  0.5281905600000000,  0.3714736600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5348427100000001,  0.1434888800000000,  0.1206801400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.7444097200000001,  0.0741956300000000,  0.4450162400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2555902800000000,  0.9258043700000000,  0.5549837600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8565111200000000,  0.3913538000000000,  0.1206801400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.1488977200000000,  0.6207071500000000,  0.1285263400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4718094400000000,  0.8511022800000000,  0.1285263400000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.3913538000000000,  0.5348427100000001,  0.8793198600000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.6135851600000000,  0.6876219600000000,  0.7500000000000000 ]
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- symbol: O  # 69
  coordinates: [  0.0741956300000000,  0.3297859300000000,  0.5549837600000000 ]
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- symbol: O  # 70
  coordinates: [  0.6207071500000000,  0.4718094400000000,  0.6285263400000000 ]
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- symbol: O  # 71
  coordinates: [  0.3792928500000000,  0.5281905600000000,  0.1285263400000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.4651572900000000,  0.8565111200000000,  0.6206801400000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.3297859300000000,  0.2555902800000000,  0.0549837600000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.8511022800000000,  0.3792928500000000,  0.8714736600000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.1434888800000000,  0.6086462000000000,  0.6206801400000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.9259631900000000,  0.6135851600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.8511022800000000,  0.3792928500000000,  0.6285263400000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.2555902800000000,  0.9258043700000000,  0.9450162400000000 ]
  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
- 73
- 74
- 75
- 76
- 77
- 78

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