mp-3520-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.4136279399999996, 0.0000000000000000, 0.0285112100000000 ] # a
- [ 0.0000000000000000, 6.7079394299999997, 0.0000000000000000 ] # b
- [ -5.5393197399999998, 0.0000000000000000, 8.7554822199999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9821835300000000, 0.5956664500000000, 0.1023484400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0178164700000000, 0.5956664500000000, 0.3976515600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0178164700000000, 0.4043335500000000, 0.8976515600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9821835300000000, 0.4043335500000000, 0.6023484400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2010047200000000, 0.9313020800000000, 0.4394629900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7989952800000000, 0.9313020800000000, 0.0605370100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7989952800000000, 0.0686979200000000, 0.5605370100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2010047200000000, 0.0686979200000000, 0.9394629900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7977269600000000, 0.6474853900000000, 0.3254565900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7022730400000000, 0.1474853900000000, 0.1745434100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2022730400000000, 0.3525146100000000, 0.6745434100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2977269600000000, 0.8525146100000000, 0.8254565900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1183927200000000, 0.7112018600000000, 0.8199389300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8816072800000000, 0.7112018600000000, 0.6800610700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8816072800000000, 0.2887981400000000, 0.1800610700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1183927200000000, 0.2887981400000000, 0.3199389300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0890392500000000, 0.9990867300000000, 0.6404254900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4109607500000000, 0.4990867300000000, 0.8595745100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9109607500000000, 0.0009132700000000, 0.3595745100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5890392500000000, 0.5009132700000000, 0.1404254900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4821835300000000, 0.0956664500000000, 0.1023484400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5178164700000000, 0.0956664500000000, 0.3976515600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5178164700000000, 0.9043335500000000, 0.8976515600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4821835300000000, 0.9043335500000000, 0.6023484400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7010047200000000, 0.4313020800000000, 0.4394629900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2989952800000000, 0.4313020800000000, 0.0605370100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2989952800000000, 0.5686979200000000, 0.5605370100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7010047200000000, 0.5686979200000000, 0.9394629900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2977269600000000, 0.1474853900000000, 0.3254565900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2022730400000000, 0.6474853900000000, 0.1745434100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7022730400000000, 0.8525146100000000, 0.6745434100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.7977269600000000, 0.3525146100000000, 0.8254565900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6183927200000000, 0.2112018600000000, 0.8199389300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3816072800000000, 0.2112018600000000, 0.6800610700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3816072800000000, 0.7887981400000000, 0.1800610700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6183927200000000, 0.7887981400000000, 0.3199389300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.5890392500000000, 0.4990867300000000, 0.6404254900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.9109607500000000, 0.9990867300000000, 0.8595745100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.4109607500000000, 0.5009132700000000, 0.3595745100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.0890392500000000, 0.0009132700000000, 0.1404254900000000 ]
mass: 15.999400
- symbol: Si # 41
coordinates: [ 0.6819347100000001, 0.5908173300000000, 0.3079115500000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.8180652899999999, 0.0908173300000000, 0.1920884500000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.3180652900000000, 0.4091826700000000, 0.6920884500000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.1819347100000000, 0.9091826700000000, 0.8079115500000000 ]
mass: 28.085500
- symbol: Si # 45
coordinates: [ 0.1819347100000000, 0.0908173300000000, 0.3079115500000000 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.3180652900000000, 0.5908173300000000, 0.1920884500000000 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.8180652899999999, 0.9091826700000000, 0.6920884500000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.6819347100000001, 0.4091826700000000, 0.8079115500000000 ]
mass: 28.085500
- symbol: Y # 49
coordinates: [ 0.9639845900000000, 0.2559115000000000, 0.0357119800000000 ]
mass: 88.905850
- symbol: Y # 50
coordinates: [ 0.0360154100000000, 0.2559115000000000, 0.4642880200000000 ]
mass: 88.905850
- symbol: Y # 51
coordinates: [ 0.0360154100000000, 0.7440885000000000, 0.9642880200000000 ]
mass: 88.905850
- symbol: Y # 52
coordinates: [ 0.9639845900000000, 0.7440885000000000, 0.5357119800000000 ]
mass: 88.905850
- symbol: Y # 53
coordinates: [ 0.1407389300000000, 0.6248662200000000, 0.3348386900000000 ]
mass: 88.905850
- symbol: Y # 54
coordinates: [ 0.8592610700000000, 0.6248662200000000, 0.1651613100000000 ]
mass: 88.905850
- symbol: Y # 55
coordinates: [ 0.8592610700000000, 0.3751337800000000, 0.6651613100000000 ]
mass: 88.905850
- symbol: Y # 56
coordinates: [ 0.1407389300000000, 0.3751337800000000, 0.8348386900000000 ]
mass: 88.905850
- symbol: Y # 57
coordinates: [ 0.4639845900000000, 0.7559115000000000, 0.0357119800000000 ]
mass: 88.905850
- symbol: Y # 58
coordinates: [ 0.5360154100000000, 0.7559115000000000, 0.4642880200000000 ]
mass: 88.905850
- symbol: Y # 59
coordinates: [ 0.5360154100000000, 0.2440885000000000, 0.9642880200000000 ]
mass: 88.905850
- symbol: Y # 60
coordinates: [ 0.4639845900000000, 0.2440885000000000, 0.5357119800000000 ]
mass: 88.905850
- symbol: Y # 61
coordinates: [ 0.6407389300000000, 0.1248662200000000, 0.3348386900000000 ]
mass: 88.905850
- symbol: Y # 62
coordinates: [ 0.3592610700000000, 0.1248662200000000, 0.1651613100000000 ]
mass: 88.905850
- symbol: Y # 63
coordinates: [ 0.3592610700000000, 0.8751337800000000, 0.6651613100000000 ]
mass: 88.905850
- symbol: Y # 64
coordinates: [ 0.6407389300000000, 0.8751337800000000, 0.8348386900000000 ]
mass: 88.905850
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
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.