Materials id 6198 / SrGa2(SiO4)2 / bdt

Phonon band structure

../../_images/mp-6198-band.png

Phonon DOS

../../_images/mp-6198-dos.png

Thermal properties at constant volume

../../_images/mp-6198-tprops.png

POSCAR.yaml

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

lattice:
- [    13.2579636999999995,     0.0000000000000000,    -0.0146337000000000 ] # a
- [     0.0000000000000000,    13.1919498599999994,     0.0000000000000000 ] # b
- [    -1.4658687500000001,     0.0000000000000000,     8.3825212899999997 ] # c
points:
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  mass: 15.999400
- symbol: O  # 2
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- symbol: O  # 4
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- symbol: O  # 5
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- symbol: O  # 6
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- symbol: O  # 7
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- symbol: O  # 8
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- symbol: O  # 9
  coordinates: [  0.3805779900000000,  0.4356533100000000,  0.1219237800000000 ]
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- symbol: O  # 10
  coordinates: [  0.1194220100000000,  0.9356533100000000,  0.3780762200000000 ]
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- symbol: O  # 11
  coordinates: [  0.1194220100000000,  0.0643466900000000,  0.8780762200000000 ]
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- symbol: O  # 12
  coordinates: [  0.3805779900000000,  0.5643466900000000,  0.6219237800000000 ]
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- symbol: O  # 13
  coordinates: [  0.3654953700000000,  0.9573197500000000,  0.6088080100000000 ]
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- symbol: O  # 14
  coordinates: [  0.1345046300000000,  0.4573197500000000,  0.8911919900000000 ]
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- symbol: O  # 15
  coordinates: [  0.1345046300000000,  0.5426802500000000,  0.3911919900000000 ]
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- symbol: O  # 16
  coordinates: [  0.3654953700000000,  0.0426802500000000,  0.1088080100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3577901000000000,  0.6279387600000000,  0.3113657400000000 ]
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- symbol: O  # 18
  coordinates: [  0.1422099000000000,  0.1279387600000000,  0.1886342600000000 ]
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- symbol: O  # 19
  coordinates: [  0.1422099000000000,  0.8720612400000000,  0.6886342600000001 ]
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- symbol: O  # 20
  coordinates: [  0.3577901000000000,  0.3720612400000000,  0.8113657399999999 ]
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- symbol: O  # 21
  coordinates: [  0.2495939100000000,  0.8736400800000000,  0.9931235899999999 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2504060900000000,  0.3736400800000000,  0.5068764100000001 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2504060900000000,  0.6263599200000000,  0.0068764100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2495939100000000,  0.1263599200000000,  0.4931235900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8918622400000000,  0.2502376200000000,  0.5625782000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1081377600000000,  0.2502376200000000,  0.9374218000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6081377600000000,  0.2497623800000000,  0.4374218000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3918622400000000,  0.2497623800000000,  0.0625782000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3510574700000000,  0.8701444200000000,  0.2717536700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1489425300000000,  0.3701444200000000,  0.2282463300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1489425300000000,  0.6298555800000000,  0.7282463300000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3510574700000000,  0.1298555800000000,  0.7717536699999999 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4554462800000000,  0.6341722400000001,  0.0012529500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5445537200000000,  0.6341722400000001,  0.4987470500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0445537200000000,  0.8658277599999999,  0.9987470500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9554462800000000,  0.8658277599999999,  0.5012529500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9411069200000000,  0.6281834100000000,  0.5021033100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0588930800000000,  0.6281834100000000,  0.9978966900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5588930800000000,  0.8718165900000000,  0.4978966900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4411069200000000,  0.8718165900000000,  0.0021033100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8805779900000000,  0.9356533100000000,  0.1219237800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6194220100000000,  0.4356533100000000,  0.3780762200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6194220100000000,  0.5643466900000000,  0.8780762200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8805779900000000,  0.0643466900000000,  0.6219237800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8654953700000000,  0.4573197500000000,  0.6088080100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6345046300000000,  0.9573197500000000,  0.8911919900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6345046300000000,  0.0426802500000000,  0.3911919900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8654953700000000,  0.5426802500000000,  0.1088080100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8577901000000000,  0.1279387600000000,  0.3113657400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6422099000000000,  0.6279387600000000,  0.1886342600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6422099000000000,  0.3720612400000000,  0.6886342600000001 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8577901000000000,  0.8720612400000000,  0.8113657399999999 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7495939100000000,  0.3736400800000000,  0.9931235899999999 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7504060900000000,  0.8736400800000000,  0.5068764100000001 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7504060900000000,  0.1263599200000000,  0.0068764100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7495939100000000,  0.6263599200000000,  0.4931235900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3918622400000000,  0.7502376200000000,  0.5625782000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.6081377600000000,  0.7502376200000000,  0.9374218000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1081377600000000,  0.7497623800000000,  0.4374218000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8918622400000000,  0.7497623800000000,  0.0625782000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8510574700000000,  0.3701444200000000,  0.2717536700000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6489425300000000,  0.8701444200000000,  0.2282463300000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6489425300000000,  0.1298555800000000,  0.7282463300000001 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8510574700000000,  0.6298555800000000,  0.7717536699999999 ]
  mass: 15.999400
- symbol: Si # 65
  coordinates: [  0.9206117400000000,  0.1395609600000000,  0.4929623700000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.0793882600000000,  0.1395609600000000,  0.0070376300000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.5793882600000000,  0.3604390400000000,  0.5070376300000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.4206117400000000,  0.3604390400000000,  0.9929623700000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.1440404500000000,  0.5793761600000000,  0.9018986900000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.3559595500000000,  0.0793761600000000,  0.5981013100000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.3559595500000000,  0.9206238400000000,  0.0981013100000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.1440404500000000,  0.4206238400000000,  0.4018986900000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.4206117400000000,  0.6395609600000000,  0.4929623700000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.5793882600000000,  0.6395609600000000,  0.0070376300000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.0793882600000000,  0.8604390400000000,  0.5070376300000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.9206117400000000,  0.8604390400000000,  0.9929623700000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.6440404500000000,  0.0793761600000000,  0.9018986900000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.8559595500000000,  0.5793761600000000,  0.5981013100000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.8559595500000000,  0.4206238400000000,  0.0981013100000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.6440404500000000,  0.9206238400000000,  0.4018986900000000 ]
  mass: 28.085500
- symbol: Ga # 81
  coordinates: [  0.3699538900000000,  0.5716472900000000,  0.1202700300000000 ]
  mass: 69.723000
- symbol: Ga # 82
  coordinates: [  0.1300461100000000,  0.0716472900000000,  0.3797299700000000 ]
  mass: 69.723000
- symbol: Ga # 83
  coordinates: [  0.1300461100000000,  0.9283527100000000,  0.8797299700000000 ]
  mass: 69.723000
- symbol: Ga # 84
  coordinates: [  0.3699538900000000,  0.4283527100000000,  0.6202700300000000 ]
  mass: 69.723000
- symbol: Ga # 85
  coordinates: [  0.5802622100000000,  0.1271238100000000,  0.5234866200000000 ]
  mass: 69.723000
- symbol: Ga # 86
  coordinates: [  0.4197377900000000,  0.1271238100000000,  0.9765133800000000 ]
  mass: 69.723000
- symbol: Ga # 87
  coordinates: [  0.9197377900000000,  0.3728761900000000,  0.4765133800000000 ]
  mass: 69.723000
- symbol: Ga # 88
  coordinates: [  0.0802622100000000,  0.3728761900000000,  0.0234866200000000 ]
  mass: 69.723000
- symbol: Ga # 89
  coordinates: [  0.8699538900000000,  0.0716472900000000,  0.1202700300000000 ]
  mass: 69.723000
- symbol: Ga # 90
  coordinates: [  0.6300461100000000,  0.5716472900000000,  0.3797299700000000 ]
  mass: 69.723000
- symbol: Ga # 91
  coordinates: [  0.6300461100000000,  0.4283527100000000,  0.8797299700000000 ]
  mass: 69.723000
- symbol: Ga # 92
  coordinates: [  0.8699538900000000,  0.9283527100000000,  0.6202700300000000 ]
  mass: 69.723000
- symbol: Ga # 93
  coordinates: [  0.0802622100000000,  0.6271238099999999,  0.5234866200000000 ]
  mass: 69.723000
- symbol: Ga # 94
  coordinates: [  0.9197377900000000,  0.6271238099999999,  0.9765133800000000 ]
  mass: 69.723000
- symbol: Ga # 95
  coordinates: [  0.4197377900000000,  0.8728761900000001,  0.4765133800000000 ]
  mass: 69.723000
- symbol: Ga # 96
  coordinates: [  0.5802622100000000,  0.8728761900000001,  0.0234866200000000 ]
  mass: 69.723000
- symbol: Sr # 97
  coordinates: [  0.3162036600000000,  0.2546449200000000,  0.3029984000000000 ]
  mass: 87.620000
- symbol: Sr # 98
  coordinates: [  0.6837963400000000,  0.2546449200000000,  0.1970016000000000 ]
  mass: 87.620000
- symbol: Sr # 99
  coordinates: [  0.1837963400000000,  0.2453550800000000,  0.6970016000000000 ]
  mass: 87.620000
- symbol: Sr # 100
  coordinates: [  0.8162036600000000,  0.2453550800000000,  0.8029984000000000 ]
  mass: 87.620000
- symbol: Sr # 101
  coordinates: [  0.8162036600000000,  0.7546449200000001,  0.3029984000000000 ]
  mass: 87.620000
- symbol: Sr # 102
  coordinates: [  0.1837963400000000,  0.7546449200000001,  0.1970016000000000 ]
  mass: 87.620000
- symbol: Sr # 103
  coordinates: [  0.6837963400000000,  0.7453550799999999,  0.6970016000000000 ]
  mass: 87.620000
- symbol: Sr # 104
  coordinates: [  0.3162036600000000,  0.7453550799999999,  0.8029984000000000 ]
  mass: 87.620000
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