mp-23838-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.8483301499999998, 0.0000000000000000, -0.0478186600000000 ] # a
- [ 0.0000000000000000, 4.7870458100000004, 0.0000000000000000 ] # b
- [ -6.1250189500000003, 0.0000000000000000, 14.0559417700000004 ] # c
points:
- symbol: H # 1
coordinates: [ 0.7895256000000000, 0.4955812000000000, 0.5370611199999999 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.2104744000000000, 0.9955812000000001, 0.9629388800000001 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.2104744000000000, 0.5044187999999999, 0.4629388800000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.7895256000000000, 0.0044188000000000, 0.0370611200000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.6367924900000000, 0.2553177200000000, 0.5334255700000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.6367924900000000, 0.2446822800000000, 0.0334255700000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.3632075100000000, 0.7553177200000000, 0.9665744300000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.3632075100000000, 0.7446822800000000, 0.4665744300000000 ]
mass: 1.007940
- symbol: C # 9
coordinates: [ 0.0672956200000000, 0.3778544200000000, 0.0072589400000000 ]
mass: 12.010700
- symbol: C # 10
coordinates: [ 0.9327043800000000, 0.8778544200000000, 0.4927410600000000 ]
mass: 12.010700
- symbol: C # 11
coordinates: [ 0.9327043800000000, 0.6221455800000000, 0.9927410600000000 ]
mass: 12.010700
- symbol: C # 12
coordinates: [ 0.0672956200000000, 0.1221455800000000, 0.5072589400000000 ]
mass: 12.010700
- symbol: O # 13
coordinates: [ 0.7050951200000000, 0.1560975600000000, 0.9966526300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6903526500000000, 0.7082956400000000, 0.6969864700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6903526500000000, 0.7917043600000000, 0.1969864700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3096473500000000, 0.2917043600000000, 0.3030135300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3382561500000000, 0.6629219800000000, 0.7170366300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6617438500000000, 0.1629219800000000, 0.7829633700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6617438500000000, 0.3370780200000000, 0.2829633700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3096473500000000, 0.2082956400000000, 0.8030135300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1097542900000000, 0.6470870100000000, 0.7867278400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8902457100000000, 0.1470870100000000, 0.7132721600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8902457100000000, 0.3529129900000000, 0.2132721600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1097542900000000, 0.8529129900000000, 0.2867278400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4550980100000000, 0.6499415500000000, 0.8953586000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5449019899999999, 0.1499415500000000, 0.6046414000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5449019899999999, 0.3500584500000000, 0.1046414000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4550980100000000, 0.8500584500000000, 0.3953586000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9289559900000000, 0.7682628700000000, 0.5670178500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0710440100000000, 0.2682628700000000, 0.9329821500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0710440100000000, 0.2317371300000000, 0.4329821500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9289559900000000, 0.7317371300000000, 0.0670178500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8368431500000000, 0.8013084200000000, 0.4078052800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1631568500000000, 0.3013084200000000, 0.0921947200000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1631568500000000, 0.1986915800000000, 0.5921947200000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8368431500000000, 0.6986915800000000, 0.9078052800000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.2949048800000000, 0.8439024400000000, 0.0033473700000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7050951200000000, 0.3439024400000000, 0.4966526300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3382561500000000, 0.8370780200000000, 0.2170366300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.2949048800000000, 0.6560975600000000, 0.5033473700000000 ]
mass: 15.999400
- symbol: P # 41
coordinates: [ 0.3047248100000000, 0.9686778400000000, 0.3017781200000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.6952751900000000, 0.4686778400000000, 0.1982218800000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.6952751900000000, 0.0313221600000000, 0.6982218800000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.3047248100000000, 0.5313221600000000, 0.8017781200000000 ]
mass: 30.973762
- symbol: Zn # 45
coordinates: [ 0.5661753700000000, 0.5044256200000000, 0.3692504200000000 ]
mass: 65.409000
- symbol: Zn # 46
coordinates: [ 0.4338246300000000, 0.0044256200000000, 0.1307495800000000 ]
mass: 65.409000
- symbol: Zn # 47
coordinates: [ 0.4338246300000000, 0.4955743800000000, 0.6307495800000000 ]
mass: 65.409000
- symbol: Zn # 48
coordinates: [ 0.5661753700000000, 0.9955743800000000, 0.8692504200000000 ]
mass: 65.409000
- symbol: Zn # 49
coordinates: [ 0.1039480900000000, 0.5228124400000000, 0.1938644900000000 ]
mass: 65.409000
- symbol: Zn # 50
coordinates: [ 0.8960519100000000, 0.0228124400000000, 0.3061355100000000 ]
mass: 65.409000
- symbol: Zn # 51
coordinates: [ 0.8960519100000000, 0.4771875600000000, 0.8061355100000001 ]
mass: 65.409000
- symbol: Zn # 52
coordinates: [ 0.1039480900000000, 0.9771875600000000, 0.6938644899999999 ]
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.