Materials id 4575 / MgGeO3 / bdt

Phonon band structure

../../_images/mp-4575-band.png

Phonon DOS

../../_images/mp-4575-dos.png

Thermal properties at constant volume

../../_images/mp-4575-tprops.png

POSCAR.yaml

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

lattice:
- [     5.3600946799999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.8804117100000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.9561778699999994 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 3
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- symbol: O  # 4
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  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1287027400000000,  0.9441529800000000,  0.6773112700000000 ]
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- symbol: O  # 6
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  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3712972600000000,  0.0558470200000000,  0.1773112700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8712972600000000,  0.4441529800000000,  0.8226887300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8311843600000000,  0.0696658400000000,  0.0115673700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3311843600000000,  0.4303341600000000,  0.9884326300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6688156400000000,  0.9303341600000000,  0.5115673700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1688156400000000,  0.5696658400000000,  0.4884326300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1688156400000000,  0.9303341600000000,  0.9884326300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6688156400000000,  0.5696658400000000,  0.0115673700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3311843600000000,  0.0696658400000000,  0.4884326300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8311843600000000,  0.4303341600000000,  0.5115673700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6834951200000000,  0.9350510500000000,  0.1620640800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1834951200000000,  0.5649489500000000,  0.8379359199999999 ]
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- symbol: O  # 19
  coordinates: [  0.8165048800000000,  0.0649489500000000,  0.6620640800000001 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4662340800000000,  0.1875619400000000,  0.9840834500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3165048800000000,  0.4350510500000000,  0.3379359200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8165048800000000,  0.4350510500000000,  0.1620640800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1834951200000000,  0.9350510500000000,  0.3379359200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6834951200000000,  0.5649489500000000,  0.6620640800000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6644773100000000,  0.1928252000000000,  0.2910950600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1644773100000000,  0.3071748000000000,  0.7089049400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8355226900000000,  0.8071748000000000,  0.7910950600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3355226900000000,  0.6928252000000000,  0.2089049400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3355226900000000,  0.8071748000000000,  0.7089049400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8355226900000000,  0.6928252000000000,  0.2910950600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1644773100000000,  0.1928252000000000,  0.2089049400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6644773100000000,  0.3071748000000000,  0.7910950600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4821664400000000,  0.1785515300000000,  0.6596114700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9821664400000000,  0.3214484700000000,  0.3403885300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0178335600000000,  0.8214484700000000,  0.1596114700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5178335600000000,  0.6785515300000000,  0.8403885300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5178335600000000,  0.8214484700000000,  0.3403885300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0178335600000000,  0.6785515300000000,  0.6596114700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9821664400000000,  0.1785515300000000,  0.8403885300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4821664400000000,  0.3214484700000000,  0.1596114700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4662340800000000,  0.3124380600000000,  0.4840834500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9662340800000000,  0.1875619400000000,  0.5159165500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0337659200000000,  0.6875619400000000,  0.9840834500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5337659200000000,  0.8124380600000000,  0.0159165500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5337659200000000,  0.6875619400000000,  0.5159165500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0337659200000000,  0.8124380600000000,  0.4840834500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9662340800000000,  0.3124380600000000,  0.0159165500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3165048800000000,  0.0649489500000000,  0.8379359199999999 ]
  mass: 15.999400
- symbol: Mg # 49
  coordinates: [  0.1512453000000000,  0.1232395900000000,  0.6571599800000000 ]
  mass: 24.305000
- symbol: Mg # 50
  coordinates: [  0.6512453000000000,  0.3767604100000000,  0.3428400200000000 ]
  mass: 24.305000
- symbol: Mg # 51
  coordinates: [  0.3487547000000000,  0.8767604100000000,  0.1571599800000000 ]
  mass: 24.305000
- symbol: Mg # 52
  coordinates: [  0.8487547000000000,  0.6232395900000000,  0.8428400200000000 ]
  mass: 24.305000
- symbol: Mg # 53
  coordinates: [  0.8487547000000000,  0.8767604100000000,  0.3428400200000000 ]
  mass: 24.305000
- symbol: Mg # 54
  coordinates: [  0.3487547000000000,  0.6232395900000000,  0.6571599800000000 ]
  mass: 24.305000
- symbol: Mg # 55
  coordinates: [  0.6512453000000000,  0.1232395900000000,  0.8428400200000000 ]
  mass: 24.305000
- symbol: Mg # 56
  coordinates: [  0.1512453000000000,  0.3767604100000000,  0.1571599800000000 ]
  mass: 24.305000
- symbol: Mg # 57
  coordinates: [  0.1591942400000000,  0.3777817600000000,  0.5127870300000000 ]
  mass: 24.305000
- symbol: Mg # 58
  coordinates: [  0.6591942400000000,  0.1222182400000000,  0.4872129700000000 ]
  mass: 24.305000
- symbol: Mg # 59
  coordinates: [  0.3408057600000000,  0.6222182400000000,  0.0127870300000000 ]
  mass: 24.305000
- symbol: Mg # 60
  coordinates: [  0.8408057600000000,  0.8777817600000000,  0.9872129700000000 ]
  mass: 24.305000
- symbol: Mg # 61
  coordinates: [  0.8408057600000000,  0.6222182400000000,  0.4872129700000000 ]
  mass: 24.305000
- symbol: Mg # 62
  coordinates: [  0.3408057600000000,  0.8777817600000000,  0.5127870300000000 ]
  mass: 24.305000
- symbol: Mg # 63
  coordinates: [  0.6591942400000000,  0.3777817600000000,  0.9872129700000000 ]
  mass: 24.305000
- symbol: Mg # 64
  coordinates: [  0.1591942400000000,  0.1222182400000000,  0.0127870300000000 ]
  mass: 24.305000
- symbol: Ge # 65
  coordinates: [  0.4621855900000000,  0.2704310800000000,  0.6543052600000000 ]
  mass: 72.640000
- symbol: Ge # 66
  coordinates: [  0.9621855900000000,  0.2295689200000000,  0.3456947400000000 ]
  mass: 72.640000
- symbol: Ge # 67
  coordinates: [  0.0378144100000000,  0.7295689200000000,  0.1543052600000000 ]
  mass: 72.640000
- symbol: Ge # 68
  coordinates: [  0.5378144100000000,  0.7704310800000000,  0.8456947400000000 ]
  mass: 72.640000
- symbol: Ge # 69
  coordinates: [  0.5378144100000000,  0.7295689200000000,  0.3456947400000000 ]
  mass: 72.640000
- symbol: Ge # 70
  coordinates: [  0.0378144100000000,  0.7704310800000000,  0.6543052600000000 ]
  mass: 72.640000
- symbol: Ge # 71
  coordinates: [  0.9621855900000000,  0.2704310800000000,  0.8456947400000000 ]
  mass: 72.640000
- symbol: Ge # 72
  coordinates: [  0.4621855900000000,  0.2295689200000000,  0.1543052600000000 ]
  mass: 72.640000
- symbol: Ge # 73
  coordinates: [  0.6940433600000000,  0.4723318500000000,  0.6598468199999999 ]
  mass: 72.640000
- symbol: Ge # 74
  coordinates: [  0.1940433600000000,  0.0276681500000000,  0.3401531800000000 ]
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- symbol: Ge # 75
  coordinates: [  0.8059566400000000,  0.5276681500000000,  0.1598468200000000 ]
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- symbol: Ge # 76
  coordinates: [  0.3059566400000000,  0.9723318500000000,  0.8401531800000001 ]
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- symbol: Ge # 77
  coordinates: [  0.3059566400000000,  0.5276681500000000,  0.3401531800000000 ]
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- symbol: Ge # 78
  coordinates: [  0.8059566400000000,  0.9723318500000000,  0.6598468199999999 ]
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- symbol: Ge # 79
  coordinates: [  0.1940433600000000,  0.4723318500000000,  0.8401531800000001 ]
  mass: 72.640000
- symbol: Ge # 80
  coordinates: [  0.6940433600000000,  0.0276681500000000,  0.1598468200000000 ]
  mass: 72.640000
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

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