Materials id 6217 / LaSc3(BO3)4 / bdt

Phonon band structure

../../_images/mp-6217-band.png

Phonon DOS

../../_images/mp-6217-dos.png

Thermal properties at constant volume

../../_images/mp-6217-tprops.png

POSCAR.yaml

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

lattice:
- [     7.6740625800000002,     0.0000000000000000,     0.0240226600000000 ] # a
- [     0.0000000000000000,     9.9028542000000002,     0.0000000000000000 ] # b
- [    -3.1658987900000000,     0.0000000000000000,    11.6008080699999994 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.2448054800000000,  0.9752482300000000,  0.4991712000000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.7551945200000000,  0.9752482300000000,  0.0008288000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.7551945200000000,  0.0247517700000000,  0.5008288000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.2448054800000000,  0.0247517700000000,  0.9991712000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.7022053300000000,  0.1941759100000000,  0.7258087700000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2977946700000000,  0.1941759100000000,  0.7741912300000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.2977946700000000,  0.8058240900000000,  0.2741912300000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.7022053300000000,  0.8058240900000000,  0.2258087700000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.7448054800000000,  0.4752482300000000,  0.4991712000000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.2551945200000000,  0.4752482300000000,  0.0008288000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.2551945200000000,  0.5247517700000000,  0.5008288000000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.7448054800000000,  0.5247517700000000,  0.9991712000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.2022053300000000,  0.6941759100000000,  0.7258087700000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.7977946700000000,  0.6941759100000000,  0.7741912300000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.7977946700000000,  0.3058240900000000,  0.2741912300000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.2022053300000000,  0.3058240900000000,  0.2258087700000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.3352859600000000,  0.2254090600000000,  0.2938822700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6647140400000000,  0.2254090600000000,  0.2061177300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6647140400000000,  0.7745909400000000,  0.7061177300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3352859600000000,  0.7745909400000000,  0.7938822700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9027581900000000,  0.9083428300000000,  0.0691186800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0972418100000000,  0.9083428300000000,  0.4308813200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0972418100000000,  0.0916571700000000,  0.9308813200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9027581900000000,  0.0916571700000000,  0.5691186800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7059990400000000,  0.0568185000000000,  0.7433094400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2940009600000000,  0.0568185000000000,  0.7566905600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2940009600000000,  0.9431815000000000,  0.2566905600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7059990400000000,  0.9431815000000000,  0.2433094400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2439080300000000,  0.1150456300000000,  0.4924497900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7560919699999999,  0.1150456300000000,  0.0075502100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7560919699999999,  0.8849543700000000,  0.5075502100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2439080300000000,  0.8849543700000000,  0.9924497900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5667777200000000,  0.7417842600000000,  0.1459065300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4332222800000000,  0.7417842600000000,  0.3540934700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4332222800000000,  0.2582157400000000,  0.8540934700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5667777200000000,  0.2582157400000000,  0.6459065300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3892645700000000,  0.0938264500000000,  0.0687912200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6107354300000000,  0.0938264500000000,  0.4312087800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6107354300000000,  0.9061735500000000,  0.9312087800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3892645700000000,  0.9061735500000000,  0.5687912200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8352859600000000,  0.7254090600000000,  0.2938822700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1647140400000000,  0.7254090600000000,  0.2061177300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1647140400000000,  0.2745909400000000,  0.7061177300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8352859600000000,  0.2745909400000000,  0.7938822700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4027581900000000,  0.4083428300000000,  0.0691186800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5972418100000000,  0.4083428300000000,  0.4308813200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5972418100000000,  0.5916571700000000,  0.9308813200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4027581900000000,  0.5916571700000000,  0.5691186800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2059990400000000,  0.5568185000000000,  0.7433094400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7940009600000000,  0.5568185000000000,  0.7566905600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7940009600000000,  0.4431815000000000,  0.2566905600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2059990400000000,  0.4431815000000000,  0.2433094400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7439080300000001,  0.6150456300000000,  0.4924497900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2560919700000000,  0.6150456300000000,  0.0075502100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2560919700000000,  0.3849543700000000,  0.5075502100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7439080300000001,  0.3849543700000000,  0.9924497900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0667777200000000,  0.2417842600000000,  0.1459065300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.9332222800000000,  0.2417842600000000,  0.3540934700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.9332222800000000,  0.7582157400000000,  0.8540934700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0667777200000000,  0.7582157400000000,  0.6459065300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8892645700000000,  0.5938264500000000,  0.0687912200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1107354300000000,  0.5938264500000000,  0.4312087800000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1107354300000000,  0.4061735500000000,  0.9312087800000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8892645700000000,  0.4061735500000000,  0.5687912200000000 ]
  mass: 15.999400
- symbol: Sc # 65
  coordinates: [  0.5487628900000000,  0.2493283400000000,  0.0266506300000000 ]
  mass: 44.955912
- symbol: Sc # 66
  coordinates: [  0.4512371100000000,  0.2493283400000000,  0.4733493700000000 ]
  mass: 44.955912
- symbol: Sc # 67
  coordinates: [  0.4512371100000000,  0.7506716600000000,  0.9733493700000000 ]
  mass: 44.955912
- symbol: Sc # 68
  coordinates: [  0.5487628900000000,  0.7506716600000000,  0.5266506300000000 ]
  mass: 44.955912
- symbol: Sc # 69
  coordinates: [  0.5000000000000000,  0.9261067800000000,  0.7500000000000000 ]
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- symbol: Sc # 70
  coordinates: [  0.5000000000000000,  0.0738932200000000,  0.2500000000000000 ]
  mass: 44.955912
- symbol: Sc # 71
  coordinates: [  0.0487628900000000,  0.7493283400000000,  0.0266506300000000 ]
  mass: 44.955912
- symbol: Sc # 72
  coordinates: [  0.9512371100000000,  0.7493283400000000,  0.4733493700000000 ]
  mass: 44.955912
- symbol: Sc # 73
  coordinates: [  0.9512371100000000,  0.2506716600000000,  0.9733493700000000 ]
  mass: 44.955912
- symbol: Sc # 74
  coordinates: [  0.0487628900000000,  0.2506716600000000,  0.5266506300000000 ]
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- symbol: Sc # 75
  coordinates: [  0.0000000000000000,  0.4261067800000000,  0.7500000000000000 ]
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- symbol: Sc # 76
  coordinates: [  0.0000000000000000,  0.5738932200000000,  0.2500000000000000 ]
  mass: 44.955912
- symbol: La # 77
  coordinates: [  0.5000000000000000,  0.4587801900000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 78
  coordinates: [  0.5000000000000000,  0.5412198100000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: La # 79
  coordinates: [  0.0000000000000000,  0.9587801900000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 80
  coordinates: [  0.0000000000000000,  0.0412198100000000,  0.2500000000000000 ]
  mass: 138.905470
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

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