Materials id 3347 / Be2SiO4 / bdt

Phonon band structure

../../_images/mp-3347-band.png

Phonon DOS

../../_images/mp-3347-dos.png

Thermal properties at constant volume

../../_images/mp-3347-tprops.png

POSCAR.yaml

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

lattice:
- [    12.5003352900000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.2501676499999999,    10.8256079199999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.2576849899999996 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.6846948700000000,  0.1392871000000000,  0.4177376400000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.8607129000000000,  0.5454077700000000,  0.4177376400000000 ]
  mass: 9.012182
- symbol: Be # 3
  coordinates: [  0.4545922300000000,  0.3153051300000000,  0.4177376400000000 ]
  mass: 9.012182
- symbol: Be # 4
  coordinates: [  0.3153051300000000,  0.8607129000000000,  0.5822623600000000 ]
  mass: 9.012182
- symbol: Be # 5
  coordinates: [  0.1392871000000000,  0.4545922300000000,  0.5822623600000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.5454077700000000,  0.6846948700000000,  0.5822623600000000 ]
  mass: 9.012182
- symbol: Be # 7
  coordinates: [  0.2101326500000000,  0.0160967800000000,  0.5844074100000000 ]
  mass: 9.012182
- symbol: Be # 8
  coordinates: [  0.8059641300000000,  0.7898673500000000,  0.5844074100000000 ]
  mass: 9.012182
- symbol: Be # 9
  coordinates: [  0.9839032200000000,  0.1940358700000000,  0.5844074100000000 ]
  mass: 9.012182
- symbol: Be # 10
  coordinates: [  0.7898673500000000,  0.9839032200000000,  0.4155925900000000 ]
  mass: 9.012182
- symbol: Be # 11
  coordinates: [  0.1940358700000000,  0.2101326500000000,  0.4155925900000000 ]
  mass: 9.012182
- symbol: Be # 12
  coordinates: [  0.0160967800000000,  0.8059641300000000,  0.4155925900000000 ]
  mass: 9.012182
- symbol: Be # 13
  coordinates: [  0.3513615300000000,  0.4726204300000000,  0.7510709700000000 ]
  mass: 9.012182
- symbol: Be # 14
  coordinates: [  0.5273795700000000,  0.8787411000000001,  0.7510709700000000 ]
  mass: 9.012182
- symbol: Be # 15
  coordinates: [  0.1212589000000000,  0.6486384700000000,  0.7510709700000000 ]
  mass: 9.012182
- symbol: Be # 16
  coordinates: [  0.9819718000000000,  0.1940462400000000,  0.9155957000000000 ]
  mass: 9.012182
- symbol: Be # 17
  coordinates: [  0.8059537600000000,  0.7879255600000000,  0.9155957000000000 ]
  mass: 9.012182
- symbol: Be # 18
  coordinates: [  0.2120744400000000,  0.0180282000000000,  0.9155957000000000 ]
  mass: 9.012182
- symbol: Be # 19
  coordinates: [  0.8767993100000000,  0.3494301100000000,  0.9177407400000001 ]
  mass: 9.012182
- symbol: Be # 20
  coordinates: [  0.4726308000000000,  0.1232006900000000,  0.9177407400000001 ]
  mass: 9.012182
- symbol: Be # 21
  coordinates: [  0.6505698900000000,  0.5273692000000000,  0.9177407400000001 ]
  mass: 9.012182
- symbol: Be # 22
  coordinates: [  0.4565340200000000,  0.3172365600000000,  0.7489259300000000 ]
  mass: 9.012182
- symbol: Be # 23
  coordinates: [  0.8607025400000000,  0.5434659800000000,  0.7489259300000000 ]
  mass: 9.012182
- symbol: Be # 24
  coordinates: [  0.6827634400000000,  0.1392974600000000,  0.7489259300000000 ]
  mass: 9.012182
- symbol: Be # 25
  coordinates: [  0.0180282000000000,  0.8059537600000000,  0.0844043000000000 ]
  mass: 9.012182
- symbol: Be # 26
  coordinates: [  0.1940462400000000,  0.2120744400000000,  0.0844043000000000 ]
  mass: 9.012182
- symbol: Be # 27
  coordinates: [  0.7879255600000000,  0.9819718000000000,  0.0844043000000000 ]
  mass: 9.012182
- symbol: Be # 28
  coordinates: [  0.6486384700000000,  0.5273795700000000,  0.2489290300000000 ]
  mass: 9.012182
- symbol: Be # 29
  coordinates: [  0.4726204300000000,  0.1212589000000000,  0.2489290300000000 ]
  mass: 9.012182
- symbol: Be # 30
  coordinates: [  0.8787411000000001,  0.3513615300000000,  0.2489290300000000 ]
  mass: 9.012182
- symbol: Be # 31
  coordinates: [  0.5434659800000000,  0.6827634400000000,  0.2510740700000000 ]
  mass: 9.012182
- symbol: Be # 32
  coordinates: [  0.1392974600000000,  0.4565340200000000,  0.2510740700000000 ]
  mass: 9.012182
- symbol: Be # 33
  coordinates: [  0.3172365600000000,  0.8607025400000000,  0.2510740700000000 ]
  mass: 9.012182
- symbol: Be # 34
  coordinates: [  0.1232006900000000,  0.6505698900000000,  0.0822592600000000 ]
  mass: 9.012182
- symbol: Be # 35
  coordinates: [  0.5273692000000000,  0.8767993100000000,  0.0822592600000000 ]
  mass: 9.012182
- symbol: Be # 36
  coordinates: [  0.3494301100000000,  0.4726308000000000,  0.0822592600000000 ]
  mass: 9.012182
- symbol: O  # 37
  coordinates: [  0.2089441900000000,  0.0872518100000000,  0.4159537800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8783076100000000,  0.7910558100000000,  0.4159537800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9127481900000000,  0.1216923900000000,  0.4159537800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7910558100000000,  0.9127481900000000,  0.5840462199999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1216923900000000,  0.2089441900000000,  0.5840462199999999 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0872518100000000,  0.8783076100000000,  0.5840462199999999 ]
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- symbol: O  # 43
  coordinates: [  0.0880263200000000,  0.8786957300000000,  0.2497516800000000 ]
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- symbol: O  # 44
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- symbol: O  # 45
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- symbol: O  # 46
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- symbol: O  # 49
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- symbol: O  # 50
  coordinates: [  0.3322854900000000,  0.9994958100000000,  0.5834252500000000 ]
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- symbol: O  # 51
  coordinates: [  0.6672103200000000,  0.6677145100000000,  0.5834252500000000 ]
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- symbol: O  # 52
  coordinates: [  0.9994958100000000,  0.6672103200000000,  0.4165747500000000 ]
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- symbol: O  # 53
  coordinates: [  0.6677145100000000,  0.0005041900000000,  0.4165747500000000 ]
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- symbol: O  # 54
  coordinates: [  0.3327896800000000,  0.3322854900000000,  0.4165747500000000 ]
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- symbol: O  # 55
  coordinates: [  0.5435886700000000,  0.7552638600000000,  0.7508315000000000 ]
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- symbol: O  # 56
  coordinates: [  0.2116752000000000,  0.4564113300000000,  0.7508315000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2447361400000000,  0.7883248000000000,  0.7508315000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4564113300000000,  0.2447361400000000,  0.2491685000000000 ]
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- symbol: O  # 59
  coordinates: [  0.7883248000000000,  0.5435886700000000,  0.2491685000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7552638600000000,  0.2116752000000000,  0.2491685000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8756108600000000,  0.4205851400000000,  0.7492871100000000 ]
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- symbol: O  # 62
  coordinates: [  0.5449742800000000,  0.1243891400000000,  0.7492871100000000 ]
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- symbol: O  # 63
  coordinates: [  0.5794148600000000,  0.4550257200000000,  0.7492871100000000 ]
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- symbol: O  # 64
  coordinates: [  0.4577224700000000,  0.2460815200000000,  0.9173795500000000 ]
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- symbol: O  # 65
  coordinates: [  0.7883590500000000,  0.5422775300000000,  0.9173795500000000 ]
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- symbol: O  # 66
  coordinates: [  0.7539184799999999,  0.2116409500000000,  0.9173795500000000 ]
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- symbol: O  # 67
  coordinates: [  0.7546929900000000,  0.2120290600000000,  0.5830850100000000 ]
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- symbol: O  # 71
  coordinates: [  0.8759972600000000,  0.4213596600000000,  0.0835816500000000 ]
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- symbol: O  # 72
  coordinates: [  0.5453624000000000,  0.1240027400000000,  0.0835816500000000 ]
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- symbol: O  # 73
  coordinates: [  0.6671708600000000,  0.6661230100000000,  0.9167585800000000 ]
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- symbol: O  # 74
  coordinates: [  0.9989521600000000,  0.3328291400000000,  0.9167585800000000 ]
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- symbol: O  # 75
  coordinates: [  0.3338769900000000,  0.0010478400000000,  0.9167585800000000 ]
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- symbol: O  # 76
  coordinates: [  0.6661624800000000,  0.0005436500000000,  0.7499080900000000 ]
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- symbol: O  # 77
  coordinates: [  0.3343811800000000,  0.3338375200000000,  0.7499080900000000 ]
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- symbol: O  # 78
  coordinates: [  0.9994563500000000,  0.6656188200000001,  0.7499080900000000 ]
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- symbol: O  # 79
  coordinates: [  0.2102553300000000,  0.0885971900000000,  0.0841648300000000 ]
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  coordinates: [  0.8783418700000000,  0.7897446700000000,  0.0841648300000000 ]
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- symbol: O  # 81
  coordinates: [  0.9114028100000000,  0.1216581300000000,  0.0841648300000000 ]
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- symbol: O  # 82
  coordinates: [  0.1230780000000000,  0.5780694700000000,  0.5825018400000000 ]
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- symbol: O  # 83
  coordinates: [  0.4549914600000000,  0.8769220000000000,  0.5825018400000000 ]
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- symbol: O  # 84
  coordinates: [  0.4219305300000000,  0.5450085400000000,  0.5825018400000000 ]
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  coordinates: [  0.5422775300000000,  0.7539184799999999,  0.0826204500000000 ]
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  coordinates: [  0.2116409500000000,  0.4577224700000000,  0.0826204500000000 ]
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  coordinates: [  0.2460815200000000,  0.7883590500000000,  0.0826204500000000 ]
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  coordinates: [  0.1243891400000000,  0.5794148600000000,  0.2507128900000000 ]
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  coordinates: [  0.1240027400000000,  0.5786403400000000,  0.9164183500000000 ]
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  coordinates: [  0.4546376000000000,  0.8759972600000000,  0.9164183500000000 ]
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- symbol: O  # 97
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- symbol: O  # 98
  coordinates: [  0.6656188200000001,  0.6661624800000000,  0.2500919100000000 ]
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- symbol: O  # 99
  coordinates: [  0.0005436500000000,  0.3343811800000000,  0.2500919100000000 ]
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- symbol: O  # 100
  coordinates: [  0.3328291400000000,  0.3338769900000000,  0.0832414200000000 ]
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- symbol: O  # 101
  coordinates: [  0.0010478400000000,  0.6671708600000000,  0.0832414200000000 ]
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- symbol: O  # 102
  coordinates: [  0.6661230100000000,  0.9989521600000000,  0.0832414200000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.8769220000000000,  0.4219305300000000,  0.4174981600000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.5450085400000000,  0.1230780000000000,  0.4174981600000000 ]
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- symbol: O  # 105
  coordinates: [  0.5780694700000000,  0.4549914600000000,  0.4174981600000000 ]
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- symbol: O  # 106
  coordinates: [  0.7897446700000000,  0.9114028100000000,  0.9158351700000000 ]
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- symbol: O  # 107
  coordinates: [  0.1216581300000000,  0.2102553300000000,  0.9158351700000000 ]
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- symbol: O  # 108
  coordinates: [  0.0885971900000000,  0.8783418700000000,  0.9158351700000000 ]
  mass: 15.999400
- symbol: Si # 109
  coordinates: [  0.0164753200000000,  0.8044566700000000,  0.7499512400000000 ]
  mass: 28.085500
- symbol: Si # 110
  coordinates: [  0.1955433300000000,  0.2120186500000000,  0.7499512400000000 ]
  mass: 28.085500
- symbol: Si # 111
  coordinates: [  0.7879813500000000,  0.9835246800000000,  0.7499512400000000 ]
  mass: 28.085500
- symbol: Si # 112
  coordinates: [  0.9835246800000000,  0.1955433300000000,  0.2500487600000000 ]
  mass: 28.085500
- symbol: Si # 113
  coordinates: [  0.8044566700000000,  0.7879813500000000,  0.2500487600000000 ]
  mass: 28.085500
- symbol: Si # 114
  coordinates: [  0.2120186500000000,  0.0164753200000000,  0.2500487600000000 ]
  mass: 28.085500
- symbol: Si # 115
  coordinates: [  0.6831419900000000,  0.1377900000000000,  0.0832845700000000 ]
  mass: 28.085500
- symbol: Si # 116
  coordinates: [  0.8622100000000000,  0.5453519900000000,  0.0832845700000000 ]
  mass: 28.085500
- symbol: Si # 117
  coordinates: [  0.4546480100000000,  0.3168580100000000,  0.0832845700000000 ]
  mass: 28.085500
- symbol: Si # 118
  coordinates: [  0.6501913400000000,  0.5288766600000000,  0.5833821000000000 ]
  mass: 28.085500
- symbol: Si # 119
  coordinates: [  0.4711233400000000,  0.1213146800000000,  0.5833821000000000 ]
  mass: 28.085500
- symbol: Si # 120
  coordinates: [  0.8786853200000000,  0.3498086600000000,  0.5833821000000000 ]
  mass: 28.085500
- symbol: Si # 121
  coordinates: [  0.3498086600000000,  0.4711233400000000,  0.4166179000000000 ]
  mass: 28.085500
- symbol: Si # 122
  coordinates: [  0.5288766600000000,  0.8786853200000000,  0.4166179000000000 ]
  mass: 28.085500
- symbol: Si # 123
  coordinates: [  0.1213146800000000,  0.6501913400000000,  0.4166179000000000 ]
  mass: 28.085500
- symbol: Si # 124
  coordinates: [  0.3168580100000000,  0.8622100000000000,  0.9167154300000000 ]
  mass: 28.085500
- symbol: Si # 125
  coordinates: [  0.1377900000000000,  0.4546480100000000,  0.9167154300000000 ]
  mass: 28.085500
- symbol: Si # 126
  coordinates: [  0.5453519900000000,  0.6831419900000000,  0.9167154300000000 ]
  mass: 28.085500
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
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126

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