mp-6198-20180417.tar.lzma
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:
- symbol: O # 1
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mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0445537200000000, 0.1341722400000000, 0.4987470500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5445537200000000, 0.3658277600000000, 0.9987470500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4554462800000000, 0.3658277600000000, 0.5012529500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4411069200000000, 0.1281834100000000, 0.5021033100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5588930800000000, 0.1281834100000000, 0.9978966900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0588930800000000, 0.3718165900000000, 0.4978966900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9411069200000000, 0.3718165900000000, 0.0021033100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3805779900000000, 0.4356533100000000, 0.1219237800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1194220100000000, 0.9356533100000000, 0.3780762200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1194220100000000, 0.0643466900000000, 0.8780762200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3805779900000000, 0.5643466900000000, 0.6219237800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3654953700000000, 0.9573197500000000, 0.6088080100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1345046300000000, 0.4573197500000000, 0.8911919900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1345046300000000, 0.5426802500000000, 0.3911919900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3654953700000000, 0.0426802500000000, 0.1088080100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3577901000000000, 0.6279387600000000, 0.3113657400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1422099000000000, 0.1279387600000000, 0.1886342600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1422099000000000, 0.8720612400000000, 0.6886342600000001 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3577901000000000, 0.3720612400000000, 0.8113657399999999 ]
mass: 15.999400
- 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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.