Materials id 3520 / Y2SiO5 / bdt

Phonon band structure

../../_images/mp-3520-band.png

Phonon DOS

../../_images/mp-3520-dos.png

Thermal properties at constant volume

../../_images/mp-3520-tprops.png

POSCAR.yaml

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

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