Materials id 540645 / Hg3(ClO)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-540645-band.png

Phonon DOS

../../_images/mp-540645-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540645-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    10.7399791400000009,     0.0000000000000000,    -0.0611939500000000 ] # a
- [     0.0000000000000000,     9.4009363599999993,     0.0000000000000000 ] # b
- [    -3.7550722699999999,     0.0000000000000000,    11.0422767900000007 ] # c
points:
- symbol: Hg # 1
  coordinates: [  0.5774900300000000,  0.3290088700000000,  0.4934970100000000 ]
  mass: 200.590000
- symbol: Hg # 2
  coordinates: [  0.4225099700000000,  0.8290088700000000,  0.0065029900000000 ]
  mass: 200.590000
- symbol: Hg # 3
  coordinates: [  0.4225099700000000,  0.6709911300000000,  0.5065029900000000 ]
  mass: 200.590000
- symbol: Hg # 4
  coordinates: [  0.5774900300000000,  0.1709911300000000,  0.9934970100000000 ]
  mass: 200.590000
- symbol: Hg # 5
  coordinates: [  0.5727648200000000,  0.4489286000000000,  0.7775044700000000 ]
  mass: 200.590000
- symbol: Hg # 6
  coordinates: [  0.4272351800000000,  0.9489286000000000,  0.7224955300000000 ]
  mass: 200.590000
- symbol: Hg # 7
  coordinates: [  0.4272351800000000,  0.5510714000000000,  0.2224955300000000 ]
  mass: 200.590000
- symbol: Hg # 8
  coordinates: [  0.5727648200000000,  0.0510714000000000,  0.2775044700000000 ]
  mass: 200.590000
- symbol: Hg # 9
  coordinates: [  0.6927429899999999,  0.5188875600000000,  0.0758656700000000 ]
  mass: 200.590000
- symbol: Hg # 10
  coordinates: [  0.3072570100000000,  0.0188875600000000,  0.4241343300000000 ]
  mass: 200.590000
- symbol: Hg # 11
  coordinates: [  0.3072570100000000,  0.4811124400000000,  0.9241343300000000 ]
  mass: 200.590000
- symbol: Hg # 12
  coordinates: [  0.6927429899999999,  0.9811124400000000,  0.5758656700000000 ]
  mass: 200.590000
- symbol: Hg # 13
  coordinates: [  0.7818645000000000,  0.6017560400000000,  0.6178298100000000 ]
  mass: 200.590000
- symbol: Hg # 14
  coordinates: [  0.2181355000000000,  0.1017560400000000,  0.8821701900000000 ]
  mass: 200.590000
- symbol: Hg # 15
  coordinates: [  0.2181355000000000,  0.3982439600000000,  0.3821701900000000 ]
  mass: 200.590000
- symbol: Hg # 16
  coordinates: [  0.7818645000000000,  0.8982439600000000,  0.1178298100000000 ]
  mass: 200.590000
- symbol: Hg # 17
  coordinates: [  0.8903356700000000,  0.6102662900000000,  0.3715377000000000 ]
  mass: 200.590000
- symbol: Hg # 18
  coordinates: [  0.1096643300000000,  0.1102662900000000,  0.1284623000000000 ]
  mass: 200.590000
- symbol: Hg # 19
  coordinates: [  0.1096643300000000,  0.3897337100000000,  0.6284623000000000 ]
  mass: 200.590000
- symbol: Hg # 20
  coordinates: [  0.8903356700000000,  0.8897337100000000,  0.8715377000000000 ]
  mass: 200.590000
- symbol: Hg # 21
  coordinates: [  0.9537141800000000,  0.3096854900000000,  0.8687281800000000 ]
  mass: 200.590000
- symbol: Hg # 22
  coordinates: [  0.0462858200000000,  0.8096854900000000,  0.6312718200000000 ]
  mass: 200.590000
- symbol: Hg # 23
  coordinates: [  0.0462858200000000,  0.6903145100000000,  0.1312718200000000 ]
  mass: 200.590000
- symbol: Hg # 24
  coordinates: [  0.9537141800000000,  0.1903145100000000,  0.3687281800000000 ]
  mass: 200.590000
- symbol: Cl # 25
  coordinates: [  0.8613710800000000,  0.5387664200000000,  0.8747526700000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.1386289200000000,  0.0387664200000000,  0.6252473300000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.1386289200000000,  0.4612335800000000,  0.1252473300000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.8613710800000000,  0.9612335800000000,  0.3747526700000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.8519389600000000,  0.2709335100000000,  0.6237923399999999 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.1480610400000000,  0.7709335100000000,  0.8762076600000001 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.1480610400000000,  0.7290664900000000,  0.3762076600000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.8519389600000000,  0.2290664900000000,  0.1237923400000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.6866275900000000,  0.3768843300000000,  0.3143345000000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.3133724100000000,  0.8768843300000000,  0.1856655000000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.3133724100000000,  0.6231156700000000,  0.6856655000000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.6866275900000000,  0.1231156700000000,  0.8143345000000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.6224467200000000,  0.7388948500000000,  0.3953062000000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.3775532800000000,  0.2388948500000000,  0.1046938000000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.3775532800000000,  0.2611051500000000,  0.6046937999999999 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.6224467200000000,  0.7611051500000000,  0.8953062000000001 ]
  mass: 35.453000
- symbol: O  # 41
  coordinates: [  0.9539719100000000,  0.6129049600000001,  0.5641570000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0460280900000000,  0.1129049600000000,  0.9358430000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0460280900000000,  0.3870950400000000,  0.4358430000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9539719100000000,  0.8870950399999999,  0.0641570000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8369530500000000,  0.6494814500000000,  0.1861119700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1630469500000000,  0.1494814500000000,  0.3138880300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1630469500000000,  0.3505185500000000,  0.8138880300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8369530500000000,  0.8505185500000000,  0.6861119700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5989166299999999,  0.5149778800000000,  0.6174247600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4010833700000000,  0.0149778800000000,  0.8825752400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4010833700000000,  0.4850221200000000,  0.3825752400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5989166299999999,  0.9850221200000000,  0.1174247600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5559916800000000,  0.3952492300000000,  0.9437185600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4440083200000000,  0.8952492300000000,  0.5562814400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4440083200000000,  0.6047507700000000,  0.0562814400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5559916800000000,  0.1047507700000000,  0.4437185600000000 ]
  mass: 15.999400
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

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