mp-6217-20180417.tar.lzma
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 ]
mass: 44.955912
- 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 ]
mass: 44.955912
- symbol: Sc # 75
coordinates: [ 0.0000000000000000, 0.4261067800000000, 0.7500000000000000 ]
mass: 44.955912
- 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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.