Materials id 13726 / Na3SrLaZnSi6O17 / Pcca (54)¶
- Date page updated: 2018-4-17
- Space group type: Pcca (54) / -P 2a 2ac
- Number of formula units (Z): 4
- Phonon raw data:
mp-13726-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-13726/
Phonon band structure¶
Phonon DOS¶
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.
