mp-6699-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.8221038600000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.8226704300000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 15.2961454700000008 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0211767100000000, 0.6304162900000000, 0.5821726000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5211767100000000, 0.8695837100000000, 0.4178274000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9788232900000000, 0.1304162900000000, 0.9178274000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4788232900000000, 0.3695837100000000, 0.0821726000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8301450200000000, 0.6362278900000000, 0.7690429200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3301450200000000, 0.8637721100000000, 0.2309570800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1698549800000000, 0.1362278900000000, 0.7309570800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6698549800000000, 0.3637721100000000, 0.2690429200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7767521300000000, 0.6143118800000000, 0.1011191200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2767521300000000, 0.8856881200000000, 0.8988808800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2232478700000000, 0.1143118800000000, 0.3988808800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7232478700000000, 0.3856881200000000, 0.6011191200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8445385800000000, 0.6177403700000000, 0.4348242200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3445385800000000, 0.8822596300000000, 0.5651757800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1554614200000000, 0.1177403700000000, 0.0651757800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6554614200000000, 0.3822596300000000, 0.9348242200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9830012700000000, 0.3887276700000000, 0.8166015100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4830012700000000, 0.1112723300000000, 0.1833984900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0169987300000000, 0.8887276700000000, 0.6833984900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5169987300000000, 0.6112723300000000, 0.3166015100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2116642100000000, 0.6349950100000000, 0.4419074200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.0069921800000000, 0.6270079600000000, 0.9117968500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9930078200000000, 0.1270079600000000, 0.5882031500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4930078200000000, 0.3729920400000000, 0.4117968500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0404001900000000, 0.3923640200000000, 0.4839785700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5404001899999999, 0.1076359800000000, 0.5160214300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9595998100000001, 0.8923640200000000, 0.0160214300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4595998100000000, 0.6076359800000000, 0.9839785700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9602537799999999, 0.6301539200000000, 0.2459515200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4602537800000000, 0.8698460800000000, 0.7540484800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0397462200000000, 0.1301539200000000, 0.2540484800000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5397462200000001, 0.3698460800000000, 0.7459515200000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9779421000000000, 0.3926166500000000, 0.1478014100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4779421000000000, 0.1073833500000000, 0.8521985900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0220579000000000, 0.8926166500000000, 0.3521985900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.5220579000000000, 0.6073833500000000, 0.6478014100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3566451700000000, 0.3634931900000000, 0.6029802700000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8566451700000000, 0.1365068100000000, 0.3970197300000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6433548300000000, 0.8634931900000000, 0.8970197300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1433548300000000, 0.6365068100000000, 0.1029802700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.3044925100000000, 0.3950734000000000, 0.2669252300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.8044925100000000, 0.1049266000000000, 0.7330747700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.6955074900000000, 0.8950734000000000, 0.2330747700000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1955074900000000, 0.6049266000000000, 0.7669252300000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.2883357900000000, 0.3650049900000000, 0.9419074200000001 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.7883357900000000, 0.1349950100000000, 0.0580925800000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.7116642100000000, 0.8650049900000000, 0.5580925799999999 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5069921800000000, 0.8729920400000000, 0.0882031500000000 ]
mass: 15.999400
- symbol: Na # 49
coordinates: [ 0.4510781200000000, 0.6090247100000000, 0.1574796500000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.9510781200000000, 0.8909752900000000, 0.8425203500000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.5489218800000000, 0.1090247100000000, 0.3425203500000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.0489218800000000, 0.3909752900000000, 0.6574796500000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.5320553200000000, 0.5996204100000000, 0.4886125800000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.0320553200000000, 0.9003795900000000, 0.5113874200000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.4679446800000000, 0.0996204100000000, 0.0113874200000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.9679446800000000, 0.4003795900000000, 0.9886125800000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.5182506700000000, 0.6021328300000000, 0.8217469600000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.0182506700000000, 0.8978671700000000, 0.1782530400000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.4817493300000000, 0.1021328300000000, 0.6782530400000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.9817493300000000, 0.3978671700000000, 0.3217469600000000 ]
mass: 22.989769
- symbol: Mg # 61
coordinates: [ 0.3007793200000000, 0.2628262400000000, 0.4896350500000000 ]
mass: 24.305000
- symbol: Mg # 62
coordinates: [ 0.8007793200000000, 0.2371737600000000, 0.5103649500000000 ]
mass: 24.305000
- symbol: Mg # 63
coordinates: [ 0.6992206800000000, 0.7628262400000000, 0.0103649500000000 ]
mass: 24.305000
- symbol: Mg # 64
coordinates: [ 0.1992206800000000, 0.7371737600000000, 0.9896350500000000 ]
mass: 24.305000
- symbol: Mg # 65
coordinates: [ 0.7070707400000000, 0.2712117900000000, 0.1532401800000000 ]
mass: 24.305000
- symbol: Mg # 66
coordinates: [ 0.2070707400000000, 0.2287882100000000, 0.8467598200000001 ]
mass: 24.305000
- symbol: Mg # 67
coordinates: [ 0.2929292600000000, 0.7712117900000000, 0.3467598200000000 ]
mass: 24.305000
- symbol: Mg # 68
coordinates: [ 0.7929292600000000, 0.7287882100000000, 0.6532401799999999 ]
mass: 24.305000
- symbol: Mg # 69
coordinates: [ 0.7251627800000000, 0.2532547200000000, 0.8289311200000000 ]
mass: 24.305000
- symbol: Mg # 70
coordinates: [ 0.2251627800000000, 0.2467452800000000, 0.1710688800000000 ]
mass: 24.305000
- symbol: Mg # 71
coordinates: [ 0.2748372200000000, 0.7532547200000000, 0.6710688800000000 ]
mass: 24.305000
- symbol: Mg # 72
coordinates: [ 0.7748372200000000, 0.7467452800000000, 0.3289311200000000 ]
mass: 24.305000
- symbol: P # 73
coordinates: [ 0.5357131700000000, 0.4292859700000000, 0.6512147100000000 ]
mass: 30.973762
- symbol: P # 74
coordinates: [ 0.0357131700000000, 0.0707140300000000, 0.3487852900000000 ]
mass: 30.973762
- symbol: P # 75
coordinates: [ 0.4642868300000000, 0.9292859700000000, 0.8487852900000000 ]
mass: 30.973762
- symbol: P # 76
coordinates: [ 0.9642868300000000, 0.5707140300000000, 0.1512147100000000 ]
mass: 30.973762
- symbol: P # 77
coordinates: [ 0.4716980200000000, 0.4301338700000000, 0.9861737600000000 ]
mass: 30.973762
- symbol: P # 78
coordinates: [ 0.9716980200000001, 0.0698661300000000, 0.0138262400000000 ]
mass: 30.973762
- symbol: P # 79
coordinates: [ 0.5283019799999999, 0.9301338700000000, 0.5138262400000000 ]
mass: 30.973762
- symbol: P # 80
coordinates: [ 0.0283019800000000, 0.5698661300000000, 0.4861737600000000 ]
mass: 30.973762
- symbol: P # 81
coordinates: [ 0.4937434300000000, 0.4344766700000000, 0.3168792100000000 ]
mass: 30.973762
- symbol: P # 82
coordinates: [ 0.9937434300000000, 0.0655233300000000, 0.6831207900000000 ]
mass: 30.973762
- symbol: P # 83
coordinates: [ 0.5062565700000000, 0.9344766700000000, 0.1831207900000000 ]
mass: 30.973762
- symbol: P # 84
coordinates: [ 0.0062565700000000, 0.5655233300000000, 0.8168792100000000 ]
mass: 30.973762
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
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.