mp-10348-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8319951600000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.9159975800000000, 8.5147575799999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.9198765900000003 ] # c
points:
- symbol: B # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.7829999800000000, 0.1163333200000000, 0.6666666700000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.3333333300000000, 0.2170000200000000, 0.6666666700000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.2170000200000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.4496666500000000, 0.4496666500000000, 0.0000000000000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.0000000000000000, 0.5503333500000001, 0.0000000000000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.8836666800000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 10.811000
- symbol: B # 10
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mass: 10.811000
- symbol: B # 11
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mass: 10.811000
- symbol: B # 12
coordinates: [ 0.5503333500000001, 0.0000000000000000, 0.0000000000000000 ]
mass: 10.811000
- symbol: O # 13
coordinates: [ 0.5258278400000000, 0.1924945100000000, 0.3333333300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0762853900000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3333333300000000, 0.0762853900000000, 0.6666666700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9237146100000000, 0.2570479400000000, 0.6666666700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2123213500000000, 0.1914467400000000, 0.3182898500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8085532600000001, 0.0208746100000000, 0.3182898500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9791253900000000, 0.7876786500000000, 0.3182898500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0208746100000000, 0.8085532600000001, 0.6817101500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1914467400000000, 0.2123213500000000, 0.6817101500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7876786500000000, 0.9791253900000000, 0.6817101500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8075054900000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3333333300000000, 0.8075054900000000, 0.6666666700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1924945100000000, 0.5258278400000000, 0.6666666700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7429520600000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0000000000000000, 0.4096187200000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5903812800000000, 0.5903812800000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8789880100000000, 0.5247800700000000, 0.6516231800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4752199300000000, 0.3542079400000000, 0.6516231800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6457920600000000, 0.1210119900000000, 0.6516231800000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6875412700000000, 0.1418866000000000, 0.0150434800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8581134000000000, 0.5456546799999999, 0.0150434800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4543453200000000, 0.3124587300000000, 0.0150434800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.4741721600000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0000000000000000, 0.1408388300000000, 0.0000000000000000 ]
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- symbol: O # 37
coordinates: [ 0.8591611700000000, 0.8591611700000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.4096187200000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6666666700000000, 0.7429520600000000, 0.3333333300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.2570479400000000, 0.9237146100000000, 0.3333333300000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5456546799999999, 0.8581134000000000, 0.9849565200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1418866000000000, 0.6875412700000000, 0.9849565200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3124587300000000, 0.4543453200000000, 0.9849565200000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.3542079400000000, 0.4752199300000000, 0.3483768200000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5247800700000000, 0.8789880100000000, 0.3483768200000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.1210119900000000, 0.6457920600000000, 0.3483768200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1408388300000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.6666666700000000, 0.4741721600000000, 0.3333333300000000 ]
mass: 15.999400
- symbol: Sc # 49
coordinates: [ 0.5486014600000000, 0.5486014600000000, 0.5000000000000000 ]
mass: 44.955912
- symbol: Sc # 50
coordinates: [ 0.0000000000000000, 0.4513985400000000, 0.5000000000000000 ]
mass: 44.955912
- symbol: Sc # 51
coordinates: [ 0.4513985400000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 44.955912
- symbol: Sc # 52
coordinates: [ 0.2152681300000000, 0.8819347900000000, 0.8333333300000000 ]
mass: 44.955912
- symbol: Sc # 53
coordinates: [ 0.6666666700000000, 0.7847318700000000, 0.8333333300000000 ]
mass: 44.955912
- symbol: Sc # 54
coordinates: [ 0.1180652100000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 44.955912
- symbol: Sc # 55
coordinates: [ 0.8819347900000000, 0.2152681300000000, 0.1666666700000000 ]
mass: 44.955912
- symbol: Sc # 56
coordinates: [ 0.3333333300000000, 0.1180652100000000, 0.1666666700000000 ]
mass: 44.955912
- symbol: Sc # 57
coordinates: [ 0.7847318700000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 44.955912
- symbol: La # 58
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 138.905470
- symbol: La # 59
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 138.905470
- symbol: La # 60
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
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
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.