mp-24144-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.4575946599999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 7.4575946599999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.5172882899999998 ] # c
points:
- symbol: H # 1
coordinates: [ 0.4392412900000000, 0.9120978900000000, 0.6135336400000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.5607587100000000, 0.0879021100000000, 0.6135336400000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.4120978900000000, 0.9392412900000000, 0.1135336400000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.0879021100000000, 0.4392412900000000, 0.3864663600000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.9120978900000000, 0.5607587100000000, 0.3864663600000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.9392412900000000, 0.5879021100000000, 0.8864663600000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.0607587100000000, 0.4120978900000000, 0.8864663600000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.5879021100000000, 0.0607587100000000, 0.1135336400000000 ]
mass: 1.007940
- symbol: C # 9
coordinates: [ 0.2826967700000000, 0.8259146500000000, 0.9233753000000000 ]
mass: 12.010700
- symbol: C # 10
coordinates: [ 0.7173032300000000, 0.1740853500000000, 0.9233753000000000 ]
mass: 12.010700
- symbol: C # 11
coordinates: [ 0.3259146500000000, 0.7826967700000000, 0.4233753000000000 ]
mass: 12.010700
- symbol: C # 12
coordinates: [ 0.1740853500000000, 0.2826967700000000, 0.0766247000000000 ]
mass: 12.010700
- symbol: C # 13
coordinates: [ 0.2173032300000000, 0.3259146500000000, 0.5766247000000000 ]
mass: 12.010700
- symbol: C # 14
coordinates: [ 0.6740853500000000, 0.2173032300000000, 0.4233753000000000 ]
mass: 12.010700
- symbol: C # 15
coordinates: [ 0.8259146500000000, 0.7173032300000000, 0.0766247000000000 ]
mass: 12.010700
- symbol: C # 16
coordinates: [ 0.7826967700000000, 0.6740853500000000, 0.5766247000000000 ]
mass: 12.010700
- symbol: O # 17
coordinates: [ 0.7482739400000000, 0.6548686300000000, 0.4650826300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2482739400000000, 0.8451313700000000, 0.0349173700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6548686300000000, 0.2517260600000000, 0.5349173699999999 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3451313700000000, 0.7482739400000000, 0.5349173699999999 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5918026000000000, 0.3305992400000000, 0.3549884400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2517260600000000, 0.3451313700000000, 0.4650826300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6694007600000000, 0.5918026000000000, 0.6450115600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.9081974000000000, 0.8305992400000000, 0.1450115600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0918026000000000, 0.1694007600000000, 0.1450115600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4081974000000000, 0.6694007600000000, 0.3549884400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8305992400000000, 0.0918026000000000, 0.8549884400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1694007600000000, 0.9081974000000000, 0.8549884400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7654486100000000, 0.0875935800000000, 0.3848660000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0875935800000000, 0.2345513900000000, 0.6151340000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9124064200000001, 0.7654486100000000, 0.6151340000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.7345513900000000, 0.5875935799999999, 0.1151340000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.2654486100000000, 0.4124064200000000, 0.1151340000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2345513900000000, 0.9124064200000001, 0.3848660000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5875935799999999, 0.2654486100000000, 0.8848660000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4124064200000000, 0.7345513900000000, 0.8848660000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.1661789900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.8338210100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3338210100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6661789900000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1548686300000000, 0.2482739400000000, 0.9650826300000001 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7517260600000000, 0.1548686300000000, 0.0349173700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3305992400000000, 0.4081974000000000, 0.6450115600000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8451313700000000, 0.7517260600000000, 0.9650826300000001 ]
mass: 15.999400
- symbol: Na # 45
coordinates: [ 0.1825475200000000, 0.6789292600000000, 0.7109455000000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.8174524800000000, 0.3210707400000000, 0.7109455000000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.1789292600000000, 0.6825475200000000, 0.2109455000000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.3210707400000000, 0.1825475200000000, 0.2890545000000000 ]
mass: 22.989769
- symbol: Na # 49
coordinates: [ 0.6789292600000000, 0.8174524800000000, 0.2890545000000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.6825475200000000, 0.8210707400000000, 0.7890545000000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.3174524800000000, 0.1789292600000000, 0.7890545000000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.8210707400000000, 0.3174524800000000, 0.2109455000000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Sc # 55
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 44.955912
- symbol: Sc # 56
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 44.955912
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
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.