Materials id 4622 / Li2BeF4 / bdt

Phonon band structure

../../_images/mp-4622-band.png

Phonon DOS

../../_images/mp-4622-dos.png

Thermal properties at constant volume

../../_images/mp-4622-tprops.png

POSCAR.yaml

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

lattice:
- [    13.2901687099999997,    -0.0000000200000000,     0.0000000000000000 ] # a
- [    -6.6450843400000004,    11.5096237299999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.8936750799999995 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5241197399999999,  0.8743107000000000,  0.7516924400000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3501909400000000,  0.4758802600000000,  0.7516924400000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.1256893000000000,  0.6498090600000000,  0.7516924400000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.8092135900000000,  0.7923559700000000,  0.9149742300000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.9831423900000000,  0.1907864100000000,  0.9149742300000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.2076440300000000,  0.0168576100000000,  0.9149742300000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.8605500800000000,  0.5482766400000000,  0.7519225800000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.6877265800000000,  0.1394499200000000,  0.7519225800000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.4517233600000000,  0.3122734200000000,  0.7519225800000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.4727832600000000,  0.1183900200000000,  0.9147440800000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.6456067599999999,  0.5272167400000000,  0.9147440800000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.8816099800000000,  0.3543932400000000,  0.9147440800000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.1907864100000000,  0.2076440300000000,  0.0850257700000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.0168576100000000,  0.8092135900000000,  0.0850257700000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.7923559700000000,  0.9831423900000000,  0.0850257700000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.4758802600000000,  0.1256893000000000,  0.2483075600000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.6498090600000000,  0.5241197399999999,  0.2483075600000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.8743107000000000,  0.3501909400000000,  0.2483075600000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.5272167400000000,  0.8816099800000000,  0.0852559200000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.3543932400000000,  0.4727832600000000,  0.0852559200000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.1183900200000000,  0.6456067599999999,  0.0852559200000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.1394499200000000,  0.4517233600000000,  0.2480774200000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.3122734200000000,  0.8605500800000000,  0.2480774200000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.5482766400000000,  0.6877265800000000,  0.2480774200000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.8574530800000000,  0.5409773600000000,  0.4183591100000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.6835242800000000,  0.1425469200000000,  0.4183591100000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.4590226400000000,  0.3164757200000000,  0.4183591100000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.1425469200000000,  0.4590226400000000,  0.5816408900000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.3164757200000000,  0.8574530800000000,  0.5816408900000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.5409773600000000,  0.6835242800000000,  0.5816408900000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.1938834100000000,  0.2149433100000000,  0.4185892500000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.0210599100000000,  0.8061165900000000,  0.4185892500000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.7850566900000000,  0.9789400900000000,  0.4185892500000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.8061165900000000,  0.7850566900000000,  0.5814107500000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.9789400900000000,  0.1938834100000000,  0.5814107500000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.2149433100000000,  0.0210599100000000,  0.5814107500000000 ]
  mass: 6.941000
- symbol: Be # 37
  coordinates: [  0.8628127300000000,  0.5451222200000000,  0.0836632100000000 ]
  mass: 9.012182
- symbol: Be # 38
  coordinates: [  0.6823094900000000,  0.1371872700000000,  0.0836632100000000 ]
  mass: 9.012182
- symbol: Be # 39
  coordinates: [  0.4548777800000000,  0.3176905100000000,  0.0836632100000000 ]
  mass: 9.012182
- symbol: Be # 40
  coordinates: [  0.4705206000000000,  0.1215444500000000,  0.5830034600000000 ]
  mass: 9.012182
- symbol: Be # 41
  coordinates: [  0.6510238400000000,  0.5294794000000000,  0.5830034600000000 ]
  mass: 9.012182
- symbol: Be # 42
  coordinates: [  0.8784555500000000,  0.3489761600000000,  0.5830034600000000 ]
  mass: 9.012182
- symbol: Be # 43
  coordinates: [  0.5294794000000000,  0.8784555500000000,  0.4169965400000000 ]
  mass: 9.012182
- symbol: Be # 44
  coordinates: [  0.3489761600000000,  0.4705206000000000,  0.4169965400000000 ]
  mass: 9.012182
- symbol: Be # 45
  coordinates: [  0.1215444500000000,  0.6510238400000000,  0.4169965400000000 ]
  mass: 9.012182
- symbol: Be # 46
  coordinates: [  0.1371872700000000,  0.4548777800000000,  0.9163367900000000 ]
  mass: 9.012182
- symbol: Be # 47
  coordinates: [  0.3176905100000000,  0.8628127300000000,  0.9163367900000000 ]
  mass: 9.012182
- symbol: Be # 48
  coordinates: [  0.5451222200000000,  0.6823094900000000,  0.9163367900000000 ]
  mass: 9.012182
- symbol: Be # 49
  coordinates: [  0.1961460600000000,  0.2117888900000000,  0.7503298700000000 ]
  mass: 9.012182
- symbol: Be # 50
  coordinates: [  0.0156428200000000,  0.8038539400000000,  0.7503298700000000 ]
  mass: 9.012182
- symbol: Be # 51
  coordinates: [  0.7882111100000000,  0.9843571800000001,  0.7503298700000000 ]
  mass: 9.012182
- symbol: Be # 52
  coordinates: [  0.8038539400000000,  0.7882111100000000,  0.2496701300000000 ]
  mass: 9.012182
- symbol: Be # 53
  coordinates: [  0.9843571800000001,  0.1961460600000000,  0.2496701300000000 ]
  mass: 9.012182
- symbol: Be # 54
  coordinates: [  0.2117888900000000,  0.0156428200000000,  0.2496701300000000 ]
  mass: 9.012182
- symbol: F  # 55
  coordinates: [  0.8760585000000000,  0.4158284200000000,  0.7266109100000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.5841715800000000,  0.4602300800000000,  0.7266109100000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.5397699200000000,  0.1239415000000000,  0.7266109100000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.4572748300000000,  0.2508382500000000,  0.9400557600000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.7491617500000000,  0.2064365900000000,  0.9400557600000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.7935634100000000,  0.5427251700000000,  0.9400557600000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.1280442600000000,  0.2037661000000000,  0.8963215900000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.0757218500000000,  0.8719557400000000,  0.8963215900000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.7962339000000000,  0.9242781500000000,  0.8963215900000000 ]
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- symbol: F  # 64
  coordinates: [  0.2052890800000000,  0.4629005700000000,  0.7703450800000000 ]
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- symbol: F  # 65
  coordinates: [  0.2576114800000000,  0.7947109200000000,  0.7703450800000000 ]
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- symbol: F  # 66
  coordinates: [  0.5370994300000000,  0.7423885200000000,  0.7703450800000000 ]
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- symbol: F  # 67
  coordinates: [  0.3178637900000000,  0.3236676000000000,  0.7511132500000000 ]
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- symbol: F  # 68
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- symbol: F  # 70
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- symbol: F  # 71
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- symbol: F  # 72
  coordinates: [  0.6570009300000000,  0.6724704700000000,  0.9155534100000000 ]
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- symbol: F  # 73
  coordinates: [  0.8825468400000001,  0.4385579400000000,  0.0811393800000000 ]
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- symbol: F  # 74
  coordinates: [  0.5560111200000000,  0.1174531600000000,  0.0811393800000000 ]
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- symbol: F  # 75
  coordinates: [  0.5614420600000000,  0.4439888800000000,  0.0811393800000000 ]
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- symbol: F  # 76
  coordinates: [  0.4507864900000000,  0.2281087200000000,  0.5855272900000000 ]
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- symbol: F  # 77
  coordinates: [  0.7773222100000000,  0.5492135100000000,  0.5855272900000000 ]
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- symbol: F  # 78
  coordinates: [  0.7718912800000000,  0.2226777900000000,  0.5855272900000000 ]
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- symbol: F  # 81
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  coordinates: [  0.4602300800000000,  0.8760585000000000,  0.2733890900000000 ]
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- symbol: F  # 99
  coordinates: [  0.2281087200000000,  0.7773222100000000,  0.4144727100000000 ]
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- symbol: F  # 100
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- symbol: F  # 101
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  coordinates: [  0.4385579400000000,  0.5560111200000000,  0.9188606200000000 ]
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- symbol: F  # 103
  coordinates: [  0.2093918300000000,  0.0824950900000000,  0.3932775700000000 ]
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- symbol: F  # 104
  coordinates: [  0.9175049100000000,  0.1268967400000000,  0.3932775700000000 ]
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  coordinates: [  0.8731032600000000,  0.7906081700000001,  0.3932775700000000 ]
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  coordinates: [  0.0824950900000000,  0.8731032600000000,  0.6067224300000000 ]
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  coordinates: [  0.1268967400000000,  0.2093918300000000,  0.6067224300000000 ]
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  coordinates: [  0.4613775900000000,  0.8704327700000000,  0.5629882600000000 ]
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- symbol: F  # 111
  coordinates: [  0.1295672300000000,  0.5909448100000000,  0.5629882600000000 ]
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  coordinates: [  0.5386224100000000,  0.1295672300000000,  0.4370117400000000 ]
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  coordinates: [  0.5909448100000000,  0.4613775900000000,  0.4370117400000000 ]
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- symbol: F  # 114
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- symbol: F  # 115
  coordinates: [  0.6511971200000000,  0.9903342700000000,  0.4177799200000000 ]
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- symbol: F  # 116
  coordinates: [  0.3391371300000000,  0.3488028800000000,  0.4177799200000000 ]
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- symbol: F  # 117
  coordinates: [  0.0096657300000000,  0.6608628700000000,  0.4177799200000000 ]
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- symbol: F  # 118
  coordinates: [  0.3488028800000000,  0.0096657300000000,  0.5822200800000000 ]
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- symbol: F  # 119
  coordinates: [  0.6608628700000000,  0.6511971200000000,  0.5822200800000000 ]
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- symbol: F  # 120
  coordinates: [  0.9903342700000000,  0.3391371300000000,  0.5822200800000000 ]
  mass: 18.998403
- symbol: F  # 121
  coordinates: [  0.2158801700000000,  0.1052246100000000,  0.7478060399999999 ]
  mass: 18.998403
- symbol: F  # 122
  coordinates: [  0.8893444500000000,  0.7841198300000000,  0.7478060399999999 ]
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- symbol: F  # 123
  coordinates: [  0.8947753899999999,  0.1106555500000000,  0.7478060399999999 ]
  mass: 18.998403
- symbol: F  # 124
  coordinates: [  0.7841198300000000,  0.8947753899999999,  0.2521939600000000 ]
  mass: 18.998403
- symbol: F  # 125
  coordinates: [  0.1106555500000000,  0.2158801700000000,  0.2521939600000000 ]
  mass: 18.998403
- symbol: F  # 126
  coordinates: [  0.1052246100000000,  0.8893444500000000,  0.2521939600000000 ]
  mass: 18.998403
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