Materials id 27657 / Ca2B6O11 / P2_1/c (14)

Phonon band structure

../../_images/mp-27657-band.png

Phonon DOS

../../_images/mp-27657-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-27657-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5848120899999998,     0.0000000000000000,     0.0076365300000000 ] # a
- [     0.0000000000000000,    10.7157038100000008,     0.0000000000000000 ] # b
- [    -3.1833916900000001,     0.0000000000000000,     8.0294887900000003 ] # c
points:
- symbol: B  # 1
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  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.7140102100000000,  0.9359733600000000,  0.0390942700000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.2859897900000000,  0.4359733600000000,  0.4609057300000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.2859897900000000,  0.0640266400000000,  0.9609057300000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.7140102100000000,  0.5640266400000000,  0.5390942700000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2842842100000000,  0.6551940500000000,  0.1000873500000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.7157157900000000,  0.1551940500000000,  0.3999126500000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.7157157900000000,  0.3448059500000000,  0.8999126500000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.2842842100000000,  0.8448059500000000,  0.6000873500000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.4174820000000000,  0.4199438000000000,  0.7690476300000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.4174820000000000,  0.0800562000000000,  0.2690476300000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.5825180000000000,  0.5800562000000000,  0.2309523700000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.9906835700000000,  0.7499174600000000,  0.5120390000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0093164300000000,  0.2499174600000000,  0.9879610000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.0093164300000000,  0.2500825400000000,  0.4879610000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.9906835700000000,  0.7500825400000000,  0.0120390000000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.2399236700000000,  0.6156621100000000,  0.6226490099999999 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.7600763300000000,  0.1156621100000000,  0.8773509900000001 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.7600763300000000,  0.3843378900000000,  0.3773509900000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.2399236700000000,  0.8843378900000000,  0.1226490100000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.8031312300000000,  0.7635767400000000,  0.6918642900000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.1968687700000000,  0.2635767400000000,  0.8081357100000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.1968687700000000,  0.2364232600000000,  0.3081357100000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.8031312300000000,  0.7364232600000000,  0.1918642900000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.0725798400000000,  0.3029980300000000,  0.6539556300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8558834000000000,  0.8063233600000000,  0.5549271400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1441166000000000,  0.3063233600000000,  0.9450728600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1441166000000000,  0.1936766400000000,  0.4450728600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8558834000000000,  0.6936766400000000,  0.0549271400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1124663700000000,  0.8646869100000000,  0.5270409300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8875336300000000,  0.3646869100000000,  0.9729590700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8875336300000000,  0.1353130900000000,  0.4729590700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7770711100000000,  0.6242094600000000,  0.6928741800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2229288900000000,  0.1242094600000000,  0.8071258200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2229288900000000,  0.3757905400000000,  0.3071258200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7770711100000000,  0.8757905400000000,  0.1928741800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3268479100000000,  0.5355101400000000,  0.7668411200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6731520900000000,  0.0355101400000000,  0.7331588800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6731520900000000,  0.4644898600000000,  0.2331588800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3268479100000000,  0.9644898600000000,  0.2668411200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6357425200000000,  0.8193640400000000,  0.6502787600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3642574800000000,  0.3193640400000000,  0.8497212400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3642574800000000,  0.1806359600000000,  0.3497212400000000 ]
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- symbol: O  # 44
  coordinates: [  0.6357425200000000,  0.6806359600000000,  0.1502787600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6010994100000000,  0.8798949800000000,  0.9022980800000000 ]
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- symbol: O  # 46
  coordinates: [  0.3989005900000000,  0.3798949800000000,  0.5977019200000000 ]
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- symbol: O  # 47
  coordinates: [  0.3989005900000000,  0.1201050200000000,  0.0977019200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6010994100000000,  0.6201050200000000,  0.4022980800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9274201600000000,  0.8029980300000000,  0.8460443700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1124663700000000,  0.6353130900000000,  0.0270409300000000 ]
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- symbol: O  # 51
  coordinates: [  0.0725798400000000,  0.1970019700000000,  0.1539556300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9274201600000000,  0.6970019700000000,  0.3460443700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3460383700000000,  0.7265022200000000,  0.6389886800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6539616300000000,  0.2265022200000000,  0.8610113200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6539616300000000,  0.2734977800000000,  0.3610113200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3460383700000000,  0.7734977800000000,  0.1389886800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2184581000000000,  0.9494116100000000,  0.9636194600000000 ]
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- symbol: O  # 58
  coordinates: [  0.0801963300000000,  0.8470600400000000,  0.1278850400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7815419000000000,  0.0505883900000000,  0.0363805400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2184581000000000,  0.5505883900000000,  0.4636194600000000 ]
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- symbol: O  # 61
  coordinates: [  0.3972024000000000,  0.9427180900000000,  0.6372575300000000 ]
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  coordinates: [  0.6027976000000000,  0.4427180900000000,  0.8627424700000000 ]
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- symbol: O  # 63
  coordinates: [  0.6027976000000000,  0.0572819100000000,  0.3627424700000000 ]
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- symbol: O  # 64
  coordinates: [  0.3972024000000000,  0.5572819100000000,  0.1372575300000000 ]
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- symbol: O  # 65
  coordinates: [  0.0801963300000000,  0.6529399600000000,  0.6278850400000000 ]
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- symbol: O  # 66
  coordinates: [  0.9198036700000000,  0.1529399600000000,  0.8721149600000000 ]
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- symbol: O  # 67
  coordinates: [  0.9198036700000000,  0.3470600400000000,  0.3721149600000000 ]
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- symbol: O  # 68
  coordinates: [  0.7815419000000000,  0.4494116100000000,  0.5363805400000000 ]
  mass: 15.999400
- symbol: Ca # 69
  coordinates: [  0.5853424699999999,  0.8385127900000000,  0.3582256000000000 ]
  mass: 40.078000
- symbol: Ca # 70
  coordinates: [  0.4146575300000000,  0.3385127900000000,  0.1417744000000000 ]
  mass: 40.078000
- symbol: Ca # 71
  coordinates: [  0.4146575300000000,  0.1614872100000000,  0.6417744000000000 ]
  mass: 40.078000
- symbol: Ca # 72
  coordinates: [  0.5853424699999999,  0.6614872100000000,  0.8582256000000000 ]
  mass: 40.078000
- symbol: Ca # 73
  coordinates: [  0.9748510100000000,  0.5083112500000000,  0.2198530000000000 ]
  mass: 40.078000
- symbol: Ca # 74
  coordinates: [  0.0251489900000000,  0.0083112500000000,  0.2801470000000000 ]
  mass: 40.078000
- symbol: Ca # 75
  coordinates: [  0.0251489900000000,  0.4916887500000000,  0.7801470000000000 ]
  mass: 40.078000
- symbol: Ca # 76
  coordinates: [  0.9748510100000000,  0.9916887500000000,  0.7198530000000000 ]
  mass: 40.078000
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

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