Materials id 6585 / CaMgB2O5 / P2_1/c (14)

Phonon band structure

../../_images/mp-6585-band.png

Phonon DOS

../../_images/mp-6585-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6585-tprops.png

POSCAR.yaml

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

lattice:
- [    12.2960545000000003,     0.0000000000000000,     0.0268852800000000 ] # a
- [     0.0000000000000000,    11.0292760699999999,     0.0000000000000000 ] # b
- [    -1.1115547600000000,     0.0000000000000000,     5.3827746300000001 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.9896250500000000,  0.3809385000000000,  0.1478679300000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.5083813300000000,  0.6237808500000001,  0.8721663300000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.4916186700000000,  0.1237808500000000,  0.6278336700000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.4916186700000000,  0.3762191500000000,  0.1278336700000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.5083813300000000,  0.8762191499999999,  0.3721663300000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.0103749500000000,  0.8809385000000000,  0.3521320700000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.0103749500000000,  0.6190615000000000,  0.8521320700000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.9896250500000000,  0.1190615000000000,  0.6478679300000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.6721895100000000,  0.6164589900000000,  0.2106966000000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.3278104900000000,  0.1164589900000000,  0.2893034000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.3278104900000000,  0.3835410100000000,  0.7893034000000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.6721895100000000,  0.8835410100000000,  0.7106966000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.8267715600000000,  0.3751205000000000,  0.7977471400000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.1732284400000000,  0.8751205000000000,  0.7022528600000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.1732284400000000,  0.6248795000000000,  0.2022528600000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.8267715600000000,  0.1248795000000000,  0.2977471400000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.5963758200000000,  0.3301880100000000,  0.1875789600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0699096400000000,  0.5810416100000000,  0.6832923500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0699096400000000,  0.9189583900000000,  0.1832923500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9300903600000000,  0.4189583900000000,  0.3167076500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5668335900000000,  0.9070258600000000,  0.1950923000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4331664100000000,  0.4070258600000000,  0.3049077000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4331664100000000,  0.0929741400000000,  0.8049077000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5668335900000000,  0.5929741400000000,  0.6950923000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9034850800000001,  0.8414654900000000,  0.2823604100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0965149200000000,  0.3414654900000000,  0.2176395900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0965149200000000,  0.1585345100000000,  0.7176395900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9300903600000000,  0.0810416100000000,  0.8167076500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9034850800000001,  0.6585345100000000,  0.7823604100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5963758200000000,  0.1698119900000000,  0.6875789600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4036241800000000,  0.6698119900000000,  0.8124210400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4036241800000000,  0.8301880100000000,  0.3124210400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7823329300000000,  0.1988736200000000,  0.1043469100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2176670700000000,  0.6988736200000000,  0.3956530900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2176670700000000,  0.8011263800000000,  0.8956530900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7823329300000000,  0.3011263800000000,  0.6043469100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7311842200000001,  0.8038624000000000,  0.5963030499999999 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2688157800000000,  0.3038624000000000,  0.9036969500000001 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2688157800000000,  0.1961376000000000,  0.4036969500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7311842200000001,  0.6961376000000000,  0.0963030500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7600694600000000,  0.0496345600000000,  0.4024699000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2399305400000000,  0.5496345600000000,  0.0975301000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2399305400000000,  0.9503654400000000,  0.5975301000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7600694600000000,  0.4503654400000000,  0.9024699000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7255401100000000,  0.9566876800000000,  0.8994177000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2744598900000000,  0.4566876800000000,  0.6005823000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2744598900000000,  0.0433123200000000,  0.1005823000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7255401100000000,  0.5433123200000000,  0.3994177000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9431570100000000,  0.1283068000000000,  0.3900140600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0568429900000000,  0.6283068000000001,  0.1099859400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0568429900000000,  0.8716931999999999,  0.6099859399999999 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9431570100000000,  0.3716932000000000,  0.8900140600000001 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5559612500000000,  0.8901427600000000,  0.6293986300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4440387500000000,  0.3901427600000000,  0.8706013700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5559612500000000,  0.6098572400000000,  0.1293986300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4440387500000000,  0.1098572400000000,  0.3706013700000000 ]
  mass: 15.999400
- symbol: Mg # 57
  coordinates: [  0.7358038300000000,  0.6274187400000000,  0.7463125500000000 ]
  mass: 24.305000
- symbol: Mg # 58
  coordinates: [  0.2641961700000000,  0.1274187400000000,  0.7536874500000000 ]
  mass: 24.305000
- symbol: Mg # 59
  coordinates: [  0.2641961700000000,  0.3725812600000000,  0.2536874500000000 ]
  mass: 24.305000
- symbol: Mg # 60
  coordinates: [  0.7358038300000000,  0.8725812600000000,  0.2463125500000000 ]
  mass: 24.305000
- symbol: Mg # 61
  coordinates: [  0.7627923900000000,  0.3722158200000000,  0.2511376700000000 ]
  mass: 24.305000
- symbol: Mg # 62
  coordinates: [  0.2372076100000000,  0.8722158200000000,  0.2488623300000000 ]
  mass: 24.305000
- symbol: Mg # 63
  coordinates: [  0.2372076100000000,  0.6277841800000000,  0.7488623300000000 ]
  mass: 24.305000
- symbol: Mg # 64
  coordinates: [  0.7627923900000000,  0.1277841800000000,  0.7511376700000000 ]
  mass: 24.305000
- symbol: Ca # 65
  coordinates: [  0.5939655400000000,  0.3816533300000000,  0.6264088500000000 ]
  mass: 40.078000
- symbol: Ca # 66
  coordinates: [  0.4060344600000000,  0.8816533300000000,  0.8735911500000000 ]
  mass: 40.078000
- symbol: Ca # 67
  coordinates: [  0.4060344600000000,  0.6183466700000000,  0.3735911500000000 ]
  mass: 40.078000
- symbol: Ca # 68
  coordinates: [  0.5939655400000000,  0.1183466700000000,  0.1264088500000000 ]
  mass: 40.078000
- symbol: Ca # 69
  coordinates: [  0.9093634900000001,  0.6273237400000000,  0.3486542900000000 ]
  mass: 40.078000
- symbol: Ca # 70
  coordinates: [  0.0906365100000000,  0.1273237400000000,  0.1513457100000000 ]
  mass: 40.078000
- symbol: Ca # 71
  coordinates: [  0.0906365100000000,  0.3726762600000000,  0.6513457100000000 ]
  mass: 40.078000
- symbol: Ca # 72
  coordinates: [  0.9093634900000001,  0.8726762600000000,  0.8486542900000000 ]
  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

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