mp-23125-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.7319556800000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -5.8659778400000002, 10.1601716500000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.5698042799999996 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 22.989769
- symbol: Cl # 7
coordinates: [ 0.8370029400000000, 0.3576803300000000, 0.4340895500000000 ]
mass: 35.453000
- symbol: Cl # 8
coordinates: [ 0.6423196700000000, 0.4793226100000000, 0.4340895500000000 ]
mass: 35.453000
- symbol: Cl # 9
coordinates: [ 0.5206773900000000, 0.1629970600000000, 0.4340895500000000 ]
mass: 35.453000
- symbol: Cl # 10
coordinates: [ 0.1459892800000000, 0.9756530000000000, 0.3992437900000000 ]
mass: 35.453000
- symbol: Cl # 11
coordinates: [ 0.0243470000000000, 0.1703362700000000, 0.3992437900000000 ]
mass: 35.453000
- symbol: Cl # 12
coordinates: [ 0.8296637300000000, 0.8540107200000000, 0.3992437900000000 ]
mass: 35.453000
- symbol: Cl # 13
coordinates: [ 0.1703362700000000, 0.1459892800000000, 0.6007562100000000 ]
mass: 35.453000
- symbol: Cl # 14
coordinates: [ 0.9756530000000000, 0.8296637300000000, 0.6007562100000000 ]
mass: 35.453000
- symbol: Cl # 15
coordinates: [ 0.8540107200000000, 0.0243470000000000, 0.6007562100000000 ]
mass: 35.453000
- symbol: Cl # 16
coordinates: [ 0.4793226100000000, 0.8370029400000000, 0.5659104500000000 ]
mass: 35.453000
- symbol: Cl # 17
coordinates: [ 0.3576803300000000, 0.5206773900000000, 0.5659104500000000 ]
mass: 35.453000
- symbol: Cl # 18
coordinates: [ 0.1629970600000000, 0.6423196700000000, 0.5659104500000000 ]
mass: 35.453000
- symbol: Cl # 19
coordinates: [ 0.5036696100000000, 0.6910136600000000, 0.7674228800000000 ]
mass: 35.453000
- symbol: Cl # 20
coordinates: [ 0.3089863400000000, 0.8126559400000000, 0.7674228800000000 ]
mass: 35.453000
- symbol: Cl # 21
coordinates: [ 0.1873440600000000, 0.4963303900000000, 0.7674228800000000 ]
mass: 35.453000
- symbol: Cl # 22
coordinates: [ 0.8126559400000000, 0.3089863400000000, 0.7325771200000000 ]
mass: 35.453000
- symbol: Cl # 23
coordinates: [ 0.6910136600000000, 0.5036696100000000, 0.7325771200000000 ]
mass: 35.453000
- symbol: Cl # 24
coordinates: [ 0.4963303900000000, 0.1873440600000000, 0.7325771200000000 ]
mass: 35.453000
- symbol: Cl # 25
coordinates: [ 0.8370029400000000, 0.4793226100000000, 0.9340895500000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.6423196700000000, 0.1629970600000000, 0.9340895500000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.5206773900000000, 0.3576803300000000, 0.9340895500000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.1459892800000000, 0.1703362700000000, 0.8992437900000000 ]
mass: 35.453000
- symbol: Cl # 29
coordinates: [ 0.0243470000000000, 0.8540107200000000, 0.8992437900000000 ]
mass: 35.453000
- symbol: Cl # 30
coordinates: [ 0.8296637300000000, 0.9756530000000000, 0.8992437900000000 ]
mass: 35.453000
- symbol: Cl # 31
coordinates: [ 0.1703362700000000, 0.0243470000000000, 0.1007562100000000 ]
mass: 35.453000
- symbol: Cl # 32
coordinates: [ 0.9756530000000000, 0.1459892800000000, 0.1007562100000000 ]
mass: 35.453000
- symbol: Cl # 33
coordinates: [ 0.8540107200000000, 0.8296637300000000, 0.1007562100000000 ]
mass: 35.453000
- symbol: Cl # 34
coordinates: [ 0.4793226100000000, 0.6423196700000000, 0.0659104500000000 ]
mass: 35.453000
- symbol: Cl # 35
coordinates: [ 0.3576803300000000, 0.8370029400000000, 0.0659104500000000 ]
mass: 35.453000
- symbol: Cl # 36
coordinates: [ 0.1629970600000000, 0.5206773900000000, 0.0659104500000000 ]
mass: 35.453000
- symbol: Cl # 37
coordinates: [ 0.5036696100000000, 0.8126559400000000, 0.2674228800000000 ]
mass: 35.453000
- symbol: Cl # 38
coordinates: [ 0.3089863400000000, 0.4963303900000000, 0.2674228800000000 ]
mass: 35.453000
- symbol: Cl # 39
coordinates: [ 0.1873440600000000, 0.6910136600000000, 0.2674228800000000 ]
mass: 35.453000
- symbol: Cl # 40
coordinates: [ 0.8126559400000000, 0.5036696100000000, 0.2325771200000000 ]
mass: 35.453000
- symbol: Cl # 41
coordinates: [ 0.6910136600000000, 0.1873440600000000, 0.2325771200000000 ]
mass: 35.453000
- symbol: Cl # 42
coordinates: [ 0.4963303900000000, 0.3089863400000000, 0.2325771200000000 ]
mass: 35.453000
- symbol: K # 43
coordinates: [ 0.3333333300000000, 0.2938730400000000, 0.4166666700000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.7061269600000000, 0.0394602900000000, 0.4166666700000000 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.9605397100000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 39.098300
- symbol: K # 46
coordinates: [ 0.6666666700000000, 0.7061269600000000, 0.5833333300000000 ]
mass: 39.098300
- symbol: K # 47
coordinates: [ 0.2938730400000000, 0.9605397100000000, 0.5833333300000000 ]
mass: 39.098300
- symbol: K # 48
coordinates: [ 0.0394602900000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 39.098300
- symbol: K # 49
coordinates: [ 0.0000000000000000, 0.6272063700000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 50
coordinates: [ 0.3727936300000000, 0.3727936300000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 51
coordinates: [ 0.6272063700000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 52
coordinates: [ 0.3333333300000000, 0.0394602900000000, 0.9166666700000000 ]
mass: 39.098300
- symbol: K # 53
coordinates: [ 0.9605397100000000, 0.2938730400000000, 0.9166666700000000 ]
mass: 39.098300
- symbol: K # 54
coordinates: [ 0.7061269600000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 39.098300
- symbol: K # 55
coordinates: [ 0.6666666700000000, 0.9605397100000000, 0.0833333300000000 ]
mass: 39.098300
- symbol: K # 56
coordinates: [ 0.0394602900000000, 0.7061269600000000, 0.0833333300000000 ]
mass: 39.098300
- symbol: K # 57
coordinates: [ 0.2938730400000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 39.098300
- symbol: K # 58
coordinates: [ 0.0000000000000000, 0.3727936300000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 59
coordinates: [ 0.6272063700000000, 0.6272063700000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 60
coordinates: [ 0.3727936300000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: Fe # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 55.845000
- symbol: Fe # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 55.845000
- symbol: Fe # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 55.845000
- symbol: Fe # 64
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 55.845000
- symbol: Fe # 65
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 55.845000
- symbol: Fe # 66
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 55.845000
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
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.