Materials id 583345 / GePb5O7 / Pbca (61)

Phonon band structure

../../_images/mp-583345-band.png

Phonon DOS

../../_images/mp-583345-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-583345-tprops.png

POSCAR.yaml

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

lattice:
- [     9.3109173199999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.5691296599999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.2494920699999987 ] # c
points:
- symbol: Ge # 1
  coordinates: [  0.5140321100000000,  0.1865588400000000,  0.5996846600000000 ]
  mass: 72.640000
- symbol: Ge # 2
  coordinates: [  0.9859678900000000,  0.6865588400000000,  0.5996846600000000 ]
  mass: 72.640000
- symbol: Ge # 3
  coordinates: [  0.0140321100000000,  0.3134411600000000,  0.4003153400000000 ]
  mass: 72.640000
- symbol: Ge # 4
  coordinates: [  0.9859678900000000,  0.8134411600000000,  0.0996846600000000 ]
  mass: 72.640000
- symbol: Ge # 5
  coordinates: [  0.4859678900000000,  0.6865588400000000,  0.9003153400000000 ]
  mass: 72.640000
- symbol: Ge # 6
  coordinates: [  0.5140321100000000,  0.3134411600000000,  0.0996846600000000 ]
  mass: 72.640000
- symbol: Ge # 7
  coordinates: [  0.4859678900000000,  0.8134411600000000,  0.4003153400000000 ]
  mass: 72.640000
- symbol: Ge # 8
  coordinates: [  0.0140321100000000,  0.1865588400000000,  0.9003153400000000 ]
  mass: 72.640000
- symbol: Pb # 9
  coordinates: [  0.7018805900000000,  0.0839157100000000,  0.4206653900000000 ]
  mass: 207.200000
- symbol: Pb # 10
  coordinates: [  0.7055193500000000,  0.8875729200000000,  0.5797464400000000 ]
  mass: 207.200000
- symbol: Pb # 11
  coordinates: [  0.0104866500000000,  0.8844478400000000,  0.4263567300000000 ]
  mass: 207.200000
- symbol: Pb # 12
  coordinates: [  0.9797197800000000,  0.4181373100000000,  0.7673846700000000 ]
  mass: 207.200000
- symbol: Pb # 13
  coordinates: [  0.5104866500000000,  0.6155521600000000,  0.5736432700000000 ]
  mass: 207.200000
- symbol: Pb # 14
  coordinates: [  0.2944806500000000,  0.1124270800000000,  0.4202535600000000 ]
  mass: 207.200000
- symbol: Pb # 15
  coordinates: [  0.9797197800000000,  0.0818626900000000,  0.2673846700000000 ]
  mass: 207.200000
- symbol: Pb # 16
  coordinates: [  0.9895133500000000,  0.1155521600000000,  0.5736432700000000 ]
  mass: 207.200000
- symbol: Pb # 17
  coordinates: [  0.2944806500000000,  0.3875729200000000,  0.9202535600000000 ]
  mass: 207.200000
- symbol: Pb # 18
  coordinates: [  0.7018805900000000,  0.4160842900000000,  0.9206653900000000 ]
  mass: 207.200000
- symbol: Pb # 19
  coordinates: [  0.4797197800000000,  0.4181373100000000,  0.7326153300000000 ]
  mass: 207.200000
- symbol: Pb # 20
  coordinates: [  0.4895133500000000,  0.1155521600000000,  0.9263567300000000 ]
  mass: 207.200000
- symbol: Pb # 21
  coordinates: [  0.0104866500000000,  0.6155521600000000,  0.9263567300000000 ]
  mass: 207.200000
- symbol: Pb # 22
  coordinates: [  0.2394908100000000,  0.8437514200000000,  0.2545669900000000 ]
  mass: 207.200000
- symbol: Pb # 23
  coordinates: [  0.7981194100000000,  0.5839157100000000,  0.4206653900000000 ]
  mass: 207.200000
- symbol: Pb # 24
  coordinates: [  0.2605091900000000,  0.1562485800000000,  0.7545669900000000 ]
  mass: 207.200000
- symbol: Pb # 25
  coordinates: [  0.2981194100000000,  0.9160842900000000,  0.5793346100000000 ]
  mass: 207.200000
- symbol: Pb # 26
  coordinates: [  0.7394908100000001,  0.6562485800000000,  0.7454330100000000 ]
  mass: 207.200000
- symbol: Pb # 27
  coordinates: [  0.4895133500000000,  0.3844478400000000,  0.4263567300000000 ]
  mass: 207.200000
- symbol: Pb # 28
  coordinates: [  0.4797197800000000,  0.0818626900000000,  0.2326153300000000 ]
  mass: 207.200000
- symbol: Pb # 29
  coordinates: [  0.2018805900000000,  0.0839157100000000,  0.0793346100000000 ]
  mass: 207.200000
- symbol: Pb # 30
  coordinates: [  0.5202802200000000,  0.9181373100000000,  0.7673846700000000 ]
  mass: 207.200000
- symbol: Pb # 31
  coordinates: [  0.2394908100000000,  0.6562485800000000,  0.7545669900000000 ]
  mass: 207.200000
- symbol: Pb # 32
  coordinates: [  0.0202802200000000,  0.9181373100000000,  0.7326153300000000 ]
  mass: 207.200000
- symbol: Pb # 33
  coordinates: [  0.0202802200000000,  0.5818626900000000,  0.2326153300000000 ]
  mass: 207.200000
- symbol: Pb # 34
  coordinates: [  0.7944806500000000,  0.3875729200000000,  0.5797464400000000 ]
  mass: 207.200000
- symbol: Pb # 35
  coordinates: [  0.7605091899999999,  0.1562485800000000,  0.7454330100000000 ]
  mass: 207.200000
- symbol: Pb # 36
  coordinates: [  0.7981194100000000,  0.9160842900000000,  0.9206653900000000 ]
  mass: 207.200000
- symbol: Pb # 37
  coordinates: [  0.7055193500000000,  0.6124270800000000,  0.0797464400000000 ]
  mass: 207.200000
- symbol: Pb # 38
  coordinates: [  0.2055193500000000,  0.8875729200000000,  0.9202535600000000 ]
  mass: 207.200000
- symbol: Pb # 39
  coordinates: [  0.5202802200000000,  0.5818626900000000,  0.2673846700000000 ]
  mass: 207.200000
- symbol: Pb # 40
  coordinates: [  0.2055193500000000,  0.6124270800000000,  0.4202535600000000 ]
  mass: 207.200000
- symbol: Pb # 41
  coordinates: [  0.2605091900000000,  0.3437514200000000,  0.2545669900000000 ]
  mass: 207.200000
- symbol: Pb # 42
  coordinates: [  0.5104866500000000,  0.8844478400000000,  0.0736432700000000 ]
  mass: 207.200000
- symbol: Pb # 43
  coordinates: [  0.7394908100000001,  0.8437514200000000,  0.2454330100000000 ]
  mass: 207.200000
- symbol: Pb # 44
  coordinates: [  0.2981194100000000,  0.5839157100000000,  0.0793346100000000 ]
  mass: 207.200000
- symbol: Pb # 45
  coordinates: [  0.7605091899999999,  0.3437514200000000,  0.2454330100000000 ]
  mass: 207.200000
- symbol: Pb # 46
  coordinates: [  0.2018805900000000,  0.4160842900000000,  0.5793346100000000 ]
  mass: 207.200000
- symbol: Pb # 47
  coordinates: [  0.7944806500000000,  0.1124270800000000,  0.0797464400000000 ]
  mass: 207.200000
- symbol: Pb # 48
  coordinates: [  0.9895133500000000,  0.3844478400000000,  0.0736432700000000 ]
  mass: 207.200000
- symbol: O  # 49
  coordinates: [  0.5908454100000000,  0.9026444200000000,  0.4596211900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8531065200000000,  0.0171345400000000,  0.6702715500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6468934800000000,  0.5171345400000000,  0.6702715500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0908454100000000,  0.9026444200000000,  0.0403788100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1468934800000000,  0.9828654600000000,  0.3297284500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8517211600000000,  0.9919529600000000,  0.5027035300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0303236100000000,  0.3809175900000000,  0.3076957400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4091545900000000,  0.0973555800000000,  0.5403788100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6733700600000000,  0.0322434300000000,  0.8311572800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4696763900000000,  0.6190824100000000,  0.8076957400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3266299400000000,  0.5322434300000000,  0.6688427200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4091545900000000,  0.4026444200000000,  0.0403788100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.9696763900000001,  0.8809175900000000,  0.1923042600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0652683200000000,  0.6757384000000000,  0.1141033100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1482788400000000,  0.0080470400000000,  0.4972964700000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.4347316800000000,  0.3242616000000000,  0.6141033100000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.9347316800000000,  0.1757384000000000,  0.3858966900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3517211600000000,  0.5080470400000000,  0.4972964700000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.8266299400000000,  0.9677565700000000,  0.3311572800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.6468934800000000,  0.9828654600000000,  0.1702715500000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.1468934800000000,  0.5171345400000000,  0.8297284500000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.4696763900000000,  0.8809175900000000,  0.3076957400000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.6859253000000000,  0.2893871900000000,  0.0573939700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.3531065200000000,  0.4828654600000000,  0.3297284500000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.8517211600000000,  0.5080470400000000,  0.0027035300000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.3266299400000000,  0.9677565700000000,  0.1688427200000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.3531065200000000,  0.0171345400000000,  0.8297284500000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.9091545900000000,  0.0973555800000000,  0.9596211900000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.1859253000000000,  0.2893871900000000,  0.4426060300000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.9347316800000000,  0.3242616000000000,  0.8858966900000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.6733700600000000,  0.4677565700000000,  0.3311572800000000 ]
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- symbol: O  # 80
  coordinates: [  0.5652683200000000,  0.8242616000000000,  0.8858966900000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.0303236100000000,  0.1190824100000000,  0.8076957400000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.8140747000000000,  0.7106128100000000,  0.5573939700000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.8531065200000000,  0.4828654600000000,  0.1702715500000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.4347316800000000,  0.1757384000000000,  0.1141033100000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.1733700600000000,  0.4677565700000000,  0.1688427200000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.5908454100000000,  0.5973555800000000,  0.9596211900000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.6482788400000000,  0.0080470400000000,  0.0027035300000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.1859253000000000,  0.2106128100000000,  0.9426060300000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.5652683200000000,  0.6757384000000000,  0.3858966900000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.1482788400000000,  0.4919529600000000,  0.9972964700000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.8266299400000000,  0.5322434300000000,  0.8311572800000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.5303236099999999,  0.1190824100000000,  0.6923042600000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.9091545900000000,  0.4026444200000000,  0.4596211900000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.3140747000000000,  0.7893871900000000,  0.4426060300000000 ]
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- symbol: O  # 95
  coordinates: [  0.6482788400000000,  0.4919529600000000,  0.5027035300000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.6859253000000000,  0.2106128100000000,  0.5573939700000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.3517211600000000,  0.9919529600000000,  0.9972964700000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.1733700600000000,  0.0322434300000000,  0.6688427200000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.0908454100000000,  0.5973555800000000,  0.5403788100000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.0652683200000000,  0.8242616000000000,  0.6141033100000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.8140747000000000,  0.7893871900000000,  0.0573939700000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.5303236099999999,  0.3809175900000000,  0.1923042600000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.3140747000000000,  0.7106128100000000,  0.9426060300000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.9696763900000001,  0.6190824100000000,  0.6923042600000000 ]
  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
- 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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104

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