mp-12199-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8335070200000008, 0.0000000000000000, -0.0265696500000000 ] # a
- [ 0.0000000000000000, 11.5122169499999991, 0.0000000000000000 ] # b
- [ -1.0559000800000000, 0.0000000000000000, 6.3484848700000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8625394100000000, 0.5593827500000000, 0.8975695900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1374605900000000, 0.0593827500000000, 0.6024304100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1374605900000000, 0.4406172500000000, 0.1024304100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8625394100000000, 0.9406172500000000, 0.3975695900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9153227100000000, 0.5606820600000000, 0.3045256400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0846772900000000, 0.0606820600000000, 0.1954743600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0846772900000000, 0.4393179400000000, 0.6954743600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9153227100000000, 0.9393179400000000, 0.8045256400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7786872800000000, 0.7201156500000000, 0.1287977400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2213127200000000, 0.2201156500000000, 0.3712022600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2213127200000000, 0.2798843500000000, 0.8712022600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7786872800000000, 0.7798843500000000, 0.6287977400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0305670300000000, 0.7045861100000000, 0.0822980600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9694329699999999, 0.2045861100000000, 0.4177019400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9694329699999999, 0.2954138900000000, 0.9177019400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0305670300000000, 0.7954138900000000, 0.5822980600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4975370700000000, 0.1904051200000000, 0.8207470300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5024629300000000, 0.6904051200000000, 0.6792529700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5024629300000000, 0.8095948800000000, 0.1792529700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4975370700000000, 0.3095948800000000, 0.3207470300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5490748500000000, 0.5219146300000000, 0.2542594700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4509251500000000, 0.0219146300000000, 0.2457405300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4509251500000000, 0.4780853700000000, 0.7457405300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5490748500000000, 0.9780853700000000, 0.7542594700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7207872500000000, 0.4066060900000000, 0.5154644400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2792127500000000, 0.9066060900000000, 0.9845355600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2792127500000000, 0.5933939100000000, 0.4845355600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7207872500000000, 0.0933939100000000, 0.0154644400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7036048100000000, 0.3583563600000000, 0.1456492100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2963951900000000, 0.8583563600000000, 0.3543507900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.2963951900000000, 0.6416436400000000, 0.8543507900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.7036048100000000, 0.1416436400000000, 0.6456492100000000 ]
mass: 15.999400
- symbol: P # 33
coordinates: [ 0.8958701100000001, 0.6333202900000000, 0.0961550400000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.1041298900000000, 0.1333202900000000, 0.4038449600000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.1041298900000000, 0.3666797100000000, 0.9038449600000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.8958701100000001, 0.8666797100000000, 0.5961550400000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.6115745800000000, 0.1013725300000000, 0.8094240600000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.3884254200000000, 0.6013725300000000, 0.6905759400000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.3884254200000000, 0.8986274700000000, 0.1905759400000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.6115745800000000, 0.3986274700000000, 0.3094240600000000 ]
mass: 30.973762
- symbol: Hg # 41
coordinates: [ 0.6539557300000000, 0.8326419100000000, 0.9150506500000000 ]
mass: 200.590000
- symbol: Hg # 42
coordinates: [ 0.3460442700000000, 0.3326419100000000, 0.5849493500000000 ]
mass: 200.590000
- symbol: Hg # 43
coordinates: [ 0.3460442700000000, 0.1673580900000000, 0.0849493500000000 ]
mass: 200.590000
- symbol: Hg # 44
coordinates: [ 0.6539557300000000, 0.6673580900000000, 0.4150506500000000 ]
mass: 200.590000
- symbol: Hg # 45
coordinates: [ 0.6990250099999999, 0.1055001700000000, 0.3287341800000000 ]
mass: 200.590000
- symbol: Hg # 46
coordinates: [ 0.3009749900000000, 0.6055001700000000, 0.1712658200000000 ]
mass: 200.590000
- symbol: Hg # 47
coordinates: [ 0.3009749900000000, 0.8944998300000000, 0.6712658200000000 ]
mass: 200.590000
- symbol: Hg # 48
coordinates: [ 0.6990250099999999, 0.3944998300000000, 0.8287341800000000 ]
mass: 200.590000
- symbol: Hg # 49
coordinates: [ 0.0392826000000000, 0.8801212400000000, 0.1762814000000000 ]
mass: 200.590000
- symbol: Hg # 50
coordinates: [ 0.9607174000000001, 0.3801212400000000, 0.3237186000000000 ]
mass: 200.590000
- symbol: Hg # 51
coordinates: [ 0.9607174000000001, 0.1198787600000000, 0.8237186000000000 ]
mass: 200.590000
- symbol: Hg # 52
coordinates: [ 0.0392826000000000, 0.6198787600000000, 0.6762814000000000 ]
mass: 200.590000
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.