Materials id 36165 / Na10Zn4O9 / C2 (5)¶
- Date page updated: 2018-4-17
- Space group type: C2 (5) / C 2y
- Number of formula units (Z): 4
- Phonon raw data:
mp-36165-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-36165/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.5014642600000006, 0.0000000000000000, -0.0011676200000000 ] # a
- [ 0.0000000000000000, 10.7619470600000007, 0.0000000000000000 ] # b
- [ -2.3778283000000000, 0.0000000000000000, 8.2834073799999999 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.0000000000000000, 0.0020004500000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.7052211600000000, 0.3491311500000000, 0.6342521800000001 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.8757078700000001, 0.2025423000000000, 0.7079461800000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.7211112400000000, 0.4679681600000000, 0.3584389100000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ 0.0000000000000000, 0.3005669900000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ 0.7248057999999999, 0.6648304900000001, 0.6255004500000000 ]
mass: 22.989769
- symbol: Na # 7
coordinates: [ 0.8757459200000000, 0.5069153800000000, 0.9382736400000000 ]
mass: 22.989769
- symbol: Na # 8
coordinates: [ 0.0000000000000000, 0.2269020700000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 9
coordinates: [ 0.8750212900000000, 0.3585452100000000, 0.2263770900000000 ]
mass: 22.989769
- symbol: Na # 10
coordinates: [ 0.1242921300000000, 0.2025423000000000, 0.2920538200000000 ]
mass: 22.989769
- symbol: Na # 11
coordinates: [ 0.1249787100000000, 0.3585452100000000, 0.7736229100000001 ]
mass: 22.989769
- symbol: Na # 12
coordinates: [ 0.8582636500000000, 0.6324620800000000, 0.2267515000000000 ]
mass: 22.989769
- symbol: Na # 13
coordinates: [ 0.9383308600000000, 0.7153884100000000, 0.7906299900000000 ]
mass: 22.989769
- symbol: Na # 14
coordinates: [ 0.1417363500000000, 0.6324620800000000, 0.7732485000000000 ]
mass: 22.989769
- symbol: Na # 15
coordinates: [ 0.0000000000000000, 0.7637378700000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 16
coordinates: [ 0.1242540800000000, 0.5069153800000000, 0.0617263600000000 ]
mass: 22.989769
- symbol: Na # 17
coordinates: [ 0.2947788400000000, 0.3491311500000000, 0.3657478200000000 ]
mass: 22.989769
- symbol: Na # 18
coordinates: [ 0.0616691400000000, 0.7153884100000000, 0.2093700100000000 ]
mass: 22.989769
- symbol: Na # 19
coordinates: [ 0.2788887600000000, 0.4679681600000000, 0.6415610899999999 ]
mass: 22.989769
- symbol: Na # 20
coordinates: [ 0.2751942000000000, 0.6648304900000001, 0.3744995500000000 ]
mass: 22.989769
- symbol: Na # 21
coordinates: [ 0.5000000000000000, 0.5020004500000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 22
coordinates: [ 0.2052211600000000, 0.8491311499999999, 0.6342521800000001 ]
mass: 22.989769
- symbol: Na # 23
coordinates: [ 0.3757078700000000, 0.7025423000000000, 0.7079461800000000 ]
mass: 22.989769
- symbol: Na # 24
coordinates: [ 0.2211112400000000, 0.9679681600000000, 0.3584389100000000 ]
mass: 22.989769
- symbol: Na # 25
coordinates: [ 0.5000000000000000, 0.8005669900000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.2248058000000000, 0.1648304900000000, 0.6255004500000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.3757459200000000, 0.0069153800000000, 0.9382736400000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.5000000000000000, 0.7269020700000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 29
coordinates: [ 0.3750212900000000, 0.8585452099999999, 0.2263770900000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.6242921299999999, 0.7025423000000000, 0.2920538200000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.6249787100000000, 0.8585452099999999, 0.7736229100000001 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.3582636500000000, 0.1324620800000000, 0.2267515000000000 ]
mass: 22.989769
- symbol: Na # 33
coordinates: [ 0.4383308600000000, 0.2153884100000000, 0.7906299900000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.6417363500000000, 0.1324620800000000, 0.7732485000000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.5000000000000000, 0.2637378700000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.6242540800000000, 0.0069153800000000, 0.0617263600000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.7947788400000000, 0.8491311499999999, 0.3657478200000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.5616691400000000, 0.2153884100000000, 0.2093700100000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.7788887600000000, 0.9679681600000000, 0.6415610899999999 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.7751942000000001, 0.1648304900000000, 0.3744995500000000 ]
mass: 22.989769
- symbol: O # 41
coordinates: [ 0.8133326400000001, 0.3055050400000000, 0.8963643700000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6071752600000000, 0.5193077000000000, 0.4944804200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8545705700000000, 0.3447055800000000, 0.4930524800000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.9550791400000000, 0.1561371600000000, 0.1951923300000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.0449208600000000, 0.1561371600000000, 0.8048076700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.7065626600000000, 0.5018716800000000, 0.1014258900000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.8010791400000000, 0.6996503900000000, 0.8911182600000001 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.8528118700000000, 0.6476678200000000, 0.4951047800000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.0080221100000000, 0.5070398300000000, 0.8043355200000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.9919778900000000, 0.5070398300000000, 0.1956644800000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.1454294300000000, 0.3447055800000000, 0.5069475200000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.1866673600000000, 0.3055050400000000, 0.1036356300000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.2934373400000000, 0.5018716800000000, 0.8985741100000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.9334726900000000, 0.8450556600000000, 0.2231376800000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.0665273100000000, 0.8450556600000000, 0.7768623200000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.1471881300000000, 0.6476678200000000, 0.5048952200000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.3928247400000000, 0.5193077000000000, 0.5055195800000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.1989208600000000, 0.6996503900000000, 0.1088817400000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.3133326400000000, 0.8055050400000000, 0.8963643700000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.1071752600000000, 0.0193077000000000, 0.4944804200000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.3545705700000000, 0.8447055800000000, 0.4930524800000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.4550791400000000, 0.6561371600000000, 0.1951923300000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.5449208600000000, 0.6561371600000000, 0.8048076700000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.2065626600000000, 0.0018716800000000, 0.1014258900000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.3010791400000000, 0.1996503900000000, 0.8911182600000001 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.3528118700000000, 0.1476678200000000, 0.4951047800000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.5080221100000000, 0.0070398300000000, 0.8043355200000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.4919778900000000, 0.0070398300000000, 0.1956644800000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.6454294300000000, 0.8447055800000000, 0.5069475200000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.6866673599999999, 0.8055050400000000, 0.1036356300000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.7934373400000000, 0.0018716800000000, 0.8985741100000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.4334726900000000, 0.3450556600000000, 0.2231376800000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.5665273100000000, 0.3450556600000000, 0.7768623200000000 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.6471881300000000, 0.1476678200000000, 0.5048952200000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.8928247400000000, 0.0193077000000000, 0.5055195800000000 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.6989208600000000, 0.1996503900000000, 0.1088817400000000 ]
mass: 15.999400
- symbol: Zn # 77
coordinates: [ 0.5318593600000000, 0.5049409800000000, 0.6689816100000000 ]
mass: 65.409000
- symbol: Zn # 78
coordinates: [ 0.6860476000000000, 0.3512433600000000, 0.9701623700000001 ]
mass: 65.409000
- symbol: Zn # 79
coordinates: [ 0.6798156900000000, 0.6492456100000000, 0.9663241200000000 ]
mass: 65.409000
- symbol: Zn # 80
coordinates: [ 0.9163684700000000, 0.4941423000000000, 0.5938448200000001 ]
mass: 65.409000
- symbol: Zn # 81
coordinates: [ 0.0836315300000000, 0.4941423000000000, 0.4061551800000000 ]
mass: 65.409000
- symbol: Zn # 82
coordinates: [ 0.3139524000000000, 0.3512433600000000, 0.0298376300000000 ]
mass: 65.409000
- symbol: Zn # 83
coordinates: [ 0.3201843100000000, 0.6492456100000000, 0.0336758800000000 ]
mass: 65.409000
- symbol: Zn # 84
coordinates: [ 0.4681406400000000, 0.5049409800000000, 0.3310183900000000 ]
mass: 65.409000
- symbol: Zn # 85
coordinates: [ 0.0318593600000000, 0.0049409800000000, 0.6689816100000000 ]
mass: 65.409000
- symbol: Zn # 86
coordinates: [ 0.1860476000000000, 0.8512433600000000, 0.9701623700000001 ]
mass: 65.409000
- symbol: Zn # 87
coordinates: [ 0.1798156900000000, 0.1492456100000000, 0.9663241200000000 ]
mass: 65.409000
- symbol: Zn # 88
coordinates: [ 0.4163684700000000, 0.9941423000000000, 0.5938448200000001 ]
mass: 65.409000
- symbol: Zn # 89
coordinates: [ 0.5836315300000000, 0.9941423000000000, 0.4061551800000000 ]
mass: 65.409000
- symbol: Zn # 90
coordinates: [ 0.8139524000000000, 0.8512433600000000, 0.0298376300000000 ]
mass: 65.409000
- symbol: Zn # 91
coordinates: [ 0.8201843100000000, 0.1492456100000000, 0.0336758800000000 ]
mass: 65.409000
- symbol: Zn # 92
coordinates: [ 0.9681406400000000, 0.0049409800000000, 0.3310183900000000 ]
mass: 65.409000
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
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.
