Materials id 13726 / Na3SrLaZnSi6O17 / Pcca (54)

Phonon band structure

../../_images/mp-13726-band.png

Phonon DOS

../../_images/mp-13726-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13726-tprops.png

POSCAR.yaml

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

lattice:
- [    14.4364374000000009,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.2003280199999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    19.7853910199999987 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3129127000000000,  0.7728199000000000,  0.0819356200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6870873000000000,  0.7728199000000000,  0.4180643800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8129127000000000,  0.2271801000000000,  0.4180643800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1870873000000000,  0.2271801000000000,  0.0819356200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6870873000000000,  0.2271801000000000,  0.9180643800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3129127000000000,  0.2271801000000000,  0.5819356200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1870873000000000,  0.7728199000000000,  0.5819356200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8129127000000000,  0.7728199000000000,  0.9180643800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3840887000000000,  0.7667363100000000,  0.2274419300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6159113000000001,  0.7667363100000000,  0.2725580700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8840886999999999,  0.2332636900000000,  0.2725580700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1159113000000000,  0.2332636900000000,  0.2274419300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6159113000000001,  0.2332636900000000,  0.7725580700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3840887000000000,  0.2332636900000000,  0.7274419300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1159113000000000,  0.7667363100000000,  0.7274419300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8840886999999999,  0.7667363100000000,  0.7725580700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3804444200000000,  0.3480859600000000,  0.1470626700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6195555800000000,  0.3480859600000000,  0.3529373300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8804444200000000,  0.6519140400000000,  0.3529373300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1195555800000000,  0.6519140400000000,  0.1470626700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6195555800000000,  0.6519140400000000,  0.8529373300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3804444200000000,  0.6519140400000000,  0.6470626700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1195555800000000,  0.3480859600000000,  0.6470626700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8804444200000000,  0.3480859600000000,  0.8529373300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3224595000000000,  0.2875163400000000,  0.2678816400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6775405000000000,  0.2875163400000000,  0.2321183600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8224595000000000,  0.7124836600000000,  0.2321183600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1775405000000000,  0.7124836600000000,  0.2678816400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6184277100000000,  0.3544187700000000,  0.4858880900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6775405000000000,  0.7124836600000000,  0.7321183600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1775405000000000,  0.2875163400000000,  0.7678816400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8224595000000000,  0.2875163400000000,  0.7321183600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5000000000000000,  0.3586370000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0000000000000000,  0.6413630000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5000000000000000,  0.6413630000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0000000000000000,  0.3586370000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3977960400000000,  0.2296957400000000,  0.4324550200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6022039600000000,  0.2296957400000000,  0.0675449800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8977960400000000,  0.7703042600000000,  0.0675449800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1022039600000000,  0.7703042600000000,  0.4324550200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6022039600000000,  0.7703042600000000,  0.5675449800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3977960400000000,  0.7703042600000000,  0.9324550200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1022039600000000,  0.2296957400000000,  0.9324550200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8977960400000000,  0.2296957400000000,  0.5675449800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3815722900000000,  0.6455812300000000,  0.5141119100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6184277100000000,  0.6455812300000000,  0.9858880900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8815722900000000,  0.3544187700000000,  0.9858880900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1184277100000000,  0.3544187700000000,  0.5141119100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0055092600000000,  0.6627992600000000,  0.5827746400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9944907400000000,  0.6627992600000000,  0.9172253600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5055092600000000,  0.3372007400000000,  0.9172253600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4944907400000000,  0.3372007400000000,  0.5827746400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9944907400000000,  0.3372007400000000,  0.4172253600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0055092600000000,  0.3372007400000000,  0.0827746400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4944907400000000,  0.6627992600000000,  0.0827746400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5055092600000000,  0.6627992600000000,  0.4172253600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8289495700000000,  0.7002620300000000,  0.6103489400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1710504300000000,  0.7002620300000000,  0.8896510600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3289495700000000,  0.2997379700000000,  0.8896510600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6710504300000000,  0.2997379700000000,  0.6103489400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1710504300000000,  0.2997379700000000,  0.3896510600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8289495700000000,  0.2997379700000000,  0.1103489400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6710504300000000,  0.7002620300000000,  0.1103489400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.3289495700000000,  0.7002620300000000,  0.3896510600000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8815722900000000,  0.6455812300000000,  0.4858880900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.1184277100000000,  0.6455812300000000,  0.0141119100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.3815722900000000,  0.3544187700000000,  0.0141119100000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.3224595000000000,  0.7124836600000000,  0.7678816400000000 ]
  mass: 15.999400
- symbol: Na # 69
  coordinates: [  0.4253211800000000,  0.9944242100000000,  0.3284968900000000 ]
  mass: 22.989769
- symbol: Na # 70
  coordinates: [  0.5746788200000000,  0.9944242100000000,  0.1715031100000000 ]
  mass: 22.989769
- symbol: Na # 71
  coordinates: [  0.9253211800000000,  0.0055757900000000,  0.1715031100000000 ]
  mass: 22.989769
- symbol: Na # 72
  coordinates: [  0.0746788200000000,  0.0055757900000000,  0.3284968900000000 ]
  mass: 22.989769
- symbol: Na # 73
  coordinates: [  0.5746788200000000,  0.0055757900000000,  0.6715031100000000 ]
  mass: 22.989769
- symbol: Na # 74
  coordinates: [  0.4253211800000000,  0.0055757900000000,  0.8284968900000000 ]
  mass: 22.989769
- symbol: Na # 75
  coordinates: [  0.0746788200000000,  0.9944242100000000,  0.8284968900000000 ]
  mass: 22.989769
- symbol: Na # 76
  coordinates: [  0.9253211800000000,  0.9944242100000000,  0.6715031100000000 ]
  mass: 22.989769
- symbol: Na # 77
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 78
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 79
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 80
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Si # 81
  coordinates: [  0.3874253800000000,  0.4544126800000000,  0.5812659500000000 ]
  mass: 28.085500
- symbol: Si # 82
  coordinates: [  0.6125746200000000,  0.4544126800000000,  0.9187340500000000 ]
  mass: 28.085500
- symbol: Si # 83
  coordinates: [  0.8874253800000000,  0.5455873200000000,  0.9187340500000000 ]
  mass: 28.085500
- symbol: Si # 84
  coordinates: [  0.1125746200000000,  0.5455873200000000,  0.5812659500000000 ]
  mass: 28.085500
- symbol: Si # 85
  coordinates: [  0.6125746200000000,  0.5455873200000000,  0.4187340500000000 ]
  mass: 28.085500
- symbol: Si # 86
  coordinates: [  0.3874253800000000,  0.5455873200000000,  0.0812659500000000 ]
  mass: 28.085500
- symbol: Si # 87
  coordinates: [  0.1125746200000000,  0.4544126800000000,  0.0812659500000000 ]
  mass: 28.085500
- symbol: Si # 88
  coordinates: [  0.8874253800000000,  0.4544126800000000,  0.4187340500000000 ]
  mass: 28.085500
- symbol: Si # 89
  coordinates: [  0.3968542500000000,  0.4618696500000000,  0.2260096200000000 ]
  mass: 28.085500
- symbol: Si # 90
  coordinates: [  0.6031457500000000,  0.4618696500000000,  0.2739903800000000 ]
  mass: 28.085500
- symbol: Si # 91
  coordinates: [  0.8968542500000000,  0.5381303500000000,  0.2739903800000000 ]
  mass: 28.085500
- symbol: Si # 92
  coordinates: [  0.1031457500000000,  0.5381303500000000,  0.2260096200000000 ]
  mass: 28.085500
- symbol: Si # 93
  coordinates: [  0.6031457500000000,  0.5381303500000000,  0.7739903800000000 ]
  mass: 28.085500
- symbol: Si # 94
  coordinates: [  0.3968542500000000,  0.5381303500000000,  0.7260096200000000 ]
  mass: 28.085500
- symbol: Si # 95
  coordinates: [  0.1031457500000000,  0.4618696500000000,  0.7260096200000000 ]
  mass: 28.085500
- symbol: Si # 96
  coordinates: [  0.8968542500000000,  0.4618696500000000,  0.7739903800000000 ]
  mass: 28.085500
- symbol: Si # 97
  coordinates: [  0.4015594900000000,  0.5358711500000000,  0.4347538000000000 ]
  mass: 28.085500
- symbol: Si # 98
  coordinates: [  0.5984405100000000,  0.5358711500000000,  0.0652462000000000 ]
  mass: 28.085500
- symbol: Si # 99
  coordinates: [  0.9015594900000000,  0.4641288500000000,  0.0652462000000000 ]
  mass: 28.085500
- symbol: Si # 100
  coordinates: [  0.0984405100000000,  0.4641288500000000,  0.4347538000000000 ]
  mass: 28.085500
- symbol: Si # 101
  coordinates: [  0.5984405100000000,  0.4641288500000000,  0.5652462000000000 ]
  mass: 28.085500
- symbol: Si # 102
  coordinates: [  0.4015594900000000,  0.4641288500000000,  0.9347538000000000 ]
  mass: 28.085500
- symbol: Si # 103
  coordinates: [  0.0984405100000000,  0.5358711500000000,  0.9347538000000000 ]
  mass: 28.085500
- symbol: Si # 104
  coordinates: [  0.9015594900000000,  0.5358711500000000,  0.5652462000000000 ]
  mass: 28.085500
- symbol: Zn # 105
  coordinates: [  0.7500000000000000,  0.5000000000000000,  0.1695043600000000 ]
  mass: 65.409000
- symbol: Zn # 106
  coordinates: [  0.2500000000000000,  0.5000000000000000,  0.3304956400000000 ]
  mass: 65.409000
- symbol: Zn # 107
  coordinates: [  0.2500000000000000,  0.5000000000000000,  0.8304956400000000 ]
  mass: 65.409000
- symbol: Zn # 108
  coordinates: [  0.7500000000000000,  0.5000000000000000,  0.6695043600000000 ]
  mass: 65.409000
- symbol: Sr # 109
  coordinates: [  0.7500000000000000,  0.0000000000000000,  0.0233717500000000 ]
  mass: 87.620000
- symbol: Sr # 110
  coordinates: [  0.2500000000000000,  0.0000000000000000,  0.4766282500000000 ]
  mass: 87.620000
- symbol: Sr # 111
  coordinates: [  0.2500000000000000,  0.0000000000000000,  0.9766282500000000 ]
  mass: 87.620000
- symbol: Sr # 112
  coordinates: [  0.7500000000000000,  0.0000000000000000,  0.5233717500000000 ]
  mass: 87.620000
- symbol: La # 113
  coordinates: [  0.7500000000000000,  0.0000000000000000,  0.3195698800000000 ]
  mass: 138.905470
- symbol: La # 114
  coordinates: [  0.2500000000000000,  0.0000000000000000,  0.1804301200000000 ]
  mass: 138.905470
- symbol: La # 115
  coordinates: [  0.2500000000000000,  0.0000000000000000,  0.6804301200000000 ]
  mass: 138.905470
- symbol: La # 116
  coordinates: [  0.7500000000000000,  0.0000000000000000,  0.8195698800000000 ]
  mass: 138.905470
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
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116

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