Materials id 12199 / Hg3(PO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-12199-band.png

Phonon DOS

../../_images/mp-12199-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-12199-tprops.png

POSCAR.yaml

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

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license