Materials id 504894 / MgH12SeO9 / R3 (146)

Phonon band structure

../../_images/mp-504894-band.png

Phonon DOS

../../_images/mp-504894-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-504894-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8775515499999997,     0.0000000400000000,     0.0000000000000000 ] # a
- [    -4.4387758000000002,     7.6881851499999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.5533769399999997 ] # c
points:
- symbol: Mg # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0011334000000000 ]
  mass: 24.305000
- symbol: Mg # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3344667400000000 ]
  mass: 24.305000
- symbol: Mg # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6678000700000000 ]
  mass: 24.305000
- symbol: Se # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4565643200000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7898976500000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1232309800000000 ]
  mass: 78.960000
- symbol: O  # 7
  coordinates: [  0.9494275100000000,  0.8079927900000000,  0.5511308400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8585652800000000,  0.0505724900000000,  0.5511308400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1920072100000000,  0.1414347200000000,  0.5511308400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6590528100000000,  0.5210614700000000,  0.4696474600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8620086600000000,  0.3409471900000000,  0.4696474600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4789385300000000,  0.1379913400000000,  0.4696474600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3418919300000000,  0.4820212100000000,  0.5150490400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1401292600000000,  0.6581080700000000,  0.5150490400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5179787900000000,  0.8598707400000000,  0.5150490400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6160941700000000,  0.1413261300000000,  0.8844641700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5252319500000000,  0.3839058300000000,  0.8844641700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8586738700000000,  0.4747680500000000,  0.8844641700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3257194800000000,  0.8543948099999999,  0.8029807900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5286753300000000,  0.6742805200000000,  0.8029807900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1456051900000000,  0.4713246700000000,  0.8029807900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0085586000000000,  0.8153545400000000,  0.8483823700000001 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8067959300000000,  0.9914414000000000,  0.8483823700000001 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1846454600000000,  0.1932040700000000,  0.8483823700000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2827608400000000,  0.4746594600000000,  0.2177975100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1918986200000000,  0.7172391600000000,  0.2177975100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5253405400000000,  0.8081013800000000,  0.2177975100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9923861500000000,  0.1877281400000000,  0.1363141200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1953419900000000,  0.0076138500000000,  0.1363141200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8122718600000000,  0.8046580100000000,  0.1363141200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6752252600000000,  0.1486878800000000,  0.1817157000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4734625900000000,  0.3247747400000000,  0.1817157000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8513121200000000,  0.5265374100000000,  0.1817157000000000 ]
  mass: 15.999400
- symbol: H  # 34
  coordinates: [  0.5488617600000000,  0.5210539600000000,  0.4953081000000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.9721922200000001,  0.4511382400000000,  0.4953081000000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.4789460400000000,  0.0278077800000000,  0.4953081000000000 ]
  mass: 1.007940
- symbol: H  # 37
  coordinates: [  0.7625248600000000,  0.6355885100000001,  0.4995999500000000 ]
  mass: 1.007940
- symbol: H  # 38
  coordinates: [  0.8730636400000000,  0.2374751400000000,  0.4995999500000000 ]
  mass: 1.007940
- symbol: H  # 39
  coordinates: [  0.3644114900000000,  0.1269363600000000,  0.4995999500000000 ]
  mass: 1.007940
- symbol: H  # 40
  coordinates: [  0.9831214000000000,  0.8230484300000001,  0.7328281100000000 ]
  mass: 1.007940
- symbol: H  # 41
  coordinates: [  0.8399270300000000,  0.0168786000000000,  0.7328281100000000 ]
  mass: 1.007940
- symbol: H  # 42
  coordinates: [  0.1769515700000000,  0.1600729700000000,  0.7328281100000000 ]
  mass: 1.007940
- symbol: H  # 43
  coordinates: [  0.2752155900000000,  0.3522117800000000,  0.5354705900000000 ]
  mass: 1.007940
- symbol: H  # 44
  coordinates: [  0.0769961800000000,  0.7247844100000000,  0.5354705900000000 ]
  mass: 1.007940
- symbol: H  # 45
  coordinates: [  0.6477882200000000,  0.9230038200000000,  0.5354705900000000 ]
  mass: 1.007940
- symbol: H  # 46
  coordinates: [  0.2155284300000000,  0.8543873000000000,  0.8286414300000000 ]
  mass: 1.007940
- symbol: H  # 47
  coordinates: [  0.6388588900000000,  0.7844715700000000,  0.8286414300000000 ]
  mass: 1.007940
- symbol: H  # 48
  coordinates: [  0.1456127000000000,  0.3611411100000000,  0.8286414300000000 ]
  mass: 1.007940
- symbol: H  # 49
  coordinates: [  0.4291915300000000,  0.9689218500000000,  0.8329332800000000 ]
  mass: 1.007940
- symbol: H  # 50
  coordinates: [  0.5397303100000000,  0.5708084700000000,  0.8329332800000000 ]
  mass: 1.007940
- symbol: H  # 51
  coordinates: [  0.0310781500000000,  0.4602696900000000,  0.8329332800000000 ]
  mass: 1.007940
- symbol: H  # 52
  coordinates: [  0.6497880700000001,  0.1563817600000000,  0.0661614500000000 ]
  mass: 1.007940
- symbol: H  # 53
  coordinates: [  0.5065936900000000,  0.3502119300000000,  0.0661614500000000 ]
  mass: 1.007940
- symbol: H  # 54
  coordinates: [  0.8436182400000000,  0.4934063100000000,  0.0661614500000000 ]
  mass: 1.007940
- symbol: H  # 55
  coordinates: [  0.9418822500000000,  0.6855451100000000,  0.8688039200000000 ]
  mass: 1.007940
- symbol: H  # 56
  coordinates: [  0.7436628500000000,  0.0581177500000000,  0.8688039200000000 ]
  mass: 1.007940
- symbol: H  # 57
  coordinates: [  0.3144548900000000,  0.2563371500000000,  0.8688039200000000 ]
  mass: 1.007940
- symbol: H  # 58
  coordinates: [  0.8821951000000000,  0.1877206300000000,  0.1619747600000000 ]
  mass: 1.007940
- symbol: H  # 59
  coordinates: [  0.3055255500000000,  0.1178049000000000,  0.1619747600000000 ]
  mass: 1.007940
- symbol: H  # 60
  coordinates: [  0.8122793699999999,  0.6944744500000000,  0.1619747600000000 ]
  mass: 1.007940
- symbol: H  # 61
  coordinates: [  0.0958581900000000,  0.3022551800000000,  0.1662666100000000 ]
  mass: 1.007940
- symbol: H  # 62
  coordinates: [  0.2063969700000000,  0.9041418100000000,  0.1662666100000000 ]
  mass: 1.007940
- symbol: H  # 63
  coordinates: [  0.6977448200000000,  0.7936030300000000,  0.1662666100000000 ]
  mass: 1.007940
- symbol: H  # 64
  coordinates: [  0.3164547300000000,  0.4897150900000000,  0.3994947800000000 ]
  mass: 1.007940
- symbol: H  # 65
  coordinates: [  0.1732603600000000,  0.6835452700000000,  0.3994947800000000 ]
  mass: 1.007940
- symbol: H  # 66
  coordinates: [  0.5102849100000000,  0.8267396400000000,  0.3994947800000000 ]
  mass: 1.007940
- symbol: H  # 67
  coordinates: [  0.6085489200000000,  0.0188784500000000,  0.2021372600000000 ]
  mass: 1.007940
- symbol: H  # 68
  coordinates: [  0.4103295200000000,  0.3914510800000000,  0.2021372600000000 ]
  mass: 1.007940
- symbol: H  # 69
  coordinates: [  0.9811215500000000,  0.5896704800000000,  0.2021372600000000 ]
  mass: 1.007940
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

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