Materials id 16164 / Dy3Si3O10F / P2_1/c (14)

Phonon band structure

../../_images/mp-16164-band.png

Phonon DOS

../../_images/mp-16164-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16164-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3101570200000001,     0.0000000000000000,    -0.0001911100000000 ] # a
- [     0.0000000000000000,    11.1078241200000001,     0.0000000000000000 ] # b
- [    -6.0022101299999999,     0.0000000000000000,    10.2741747900000000 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3466794700000000,  0.9086384199999999,  0.8710608300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6533205300000000,  0.4086384200000000,  0.6289391700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6533205300000000,  0.0913615800000000,  0.1289391700000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3466794700000000,  0.5913615800000001,  0.3710608300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8984375100000001,  0.5210133400000000,  0.8624223400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1015624900000000,  0.0210133400000000,  0.6375776600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1015624900000000,  0.4789866600000000,  0.1375776600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8984375100000001,  0.9789866600000000,  0.3624223400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5041142300000000,  0.8960625000000000,  0.1925315400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4958857700000000,  0.3960625000000000,  0.3074684600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4958857700000000,  0.1039375000000000,  0.8074684600000001 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5041142300000000,  0.6039375000000000,  0.6925315399999999 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8023196700000000,  0.6064305700000000,  0.6210340200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1976803300000000,  0.1064305700000000,  0.8789659800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1976803300000000,  0.3935694300000000,  0.3789659800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8023196700000000,  0.8935694300000000,  0.1210340200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4847610100000000,  0.6450477400000000,  0.1964844100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1048755100000000,  0.7255627800000000,  0.6186223300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8951244900000001,  0.2744372200000000,  0.3813776700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1048755100000000,  0.7744372200000000,  0.1186223300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7130841400000000,  0.8206704500000001,  0.4821132400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2869158600000000,  0.3206704500000000,  0.0178867600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2869158600000000,  0.1793295500000000,  0.5178867600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7130841400000000,  0.6793295499999999,  0.9821132400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8881906000000001,  0.8209345800000000,  0.7325236500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1118094000000000,  0.3209345800000000,  0.7674763500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1118094000000000,  0.1790654200000000,  0.2674763500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8881906000000001,  0.6790654200000000,  0.2325236500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3516679400000000,  0.9757109899999999,  0.3635189900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6483320600000000,  0.4757109900000000,  0.1364810100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6483320600000000,  0.0242890100000000,  0.6364810100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3516679400000000,  0.5242890100000001,  0.8635189900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8506165999999999,  0.9491383799999999,  0.8934047500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1493834000000000,  0.4491383800000000,  0.6065952500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1493834000000000,  0.0508616200000000,  0.1065952500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8506165999999999,  0.5508616200000001,  0.3934047500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4847610100000000,  0.8549522600000000,  0.6964844100000001 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5152389900000000,  0.3549522600000000,  0.8035155899999999 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5152389900000000,  0.1450477400000000,  0.3035155900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8951244900000001,  0.2255627800000000,  0.8813776700000000 ]
  mass: 15.999400
- symbol: F  # 41
  coordinates: [  0.7563891600000000,  0.2856725700000000,  0.0606857100000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.2436108400000000,  0.7856725700000000,  0.4393142900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.7563891600000000,  0.2143274300000000,  0.5606857100000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.2436108400000000,  0.7143274300000000,  0.9393142900000000 ]
  mass: 18.998403
- symbol: Si # 45
  coordinates: [  0.7137201600000000,  0.5360664100000000,  0.7087198700000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.1221912000000000,  0.2441210200000000,  0.8902518699999999 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.1221912000000000,  0.2558789800000000,  0.3902518700000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.8778087999999999,  0.7558789800000000,  0.1097481300000000 ]
  mass: 28.085500
- symbol: Si # 49
  coordinates: [  0.7150442400000000,  0.5872332200000000,  0.2410100800000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.2849557600000000,  0.0872332200000000,  0.2589899200000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.2849557600000000,  0.4127667800000000,  0.7589899200000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.7150442400000000,  0.9127667800000000,  0.7410100800000000 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.7137201600000000,  0.9639335900000000,  0.2087198700000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.2862798400000000,  0.4639335900000000,  0.2912801300000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.8778087999999999,  0.7441210200000000,  0.6097481300000001 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.2862798400000000,  0.0360664100000000,  0.7912801300000000 ]
  mass: 28.085500
- symbol: Dy # 57
  coordinates: [  0.2567108900000000,  0.5314060200000000,  0.0191029000000000 ]
  mass: 162.500000
- symbol: Dy # 58
  coordinates: [  0.7432891100000000,  0.0314060200000000,  0.4808971000000000 ]
  mass: 162.500000
- symbol: Dy # 59
  coordinates: [  0.7432891100000000,  0.4685939800000000,  0.9808971000000000 ]
  mass: 162.500000
- symbol: Dy # 60
  coordinates: [  0.2567108900000000,  0.9685939800000000,  0.5191029000000000 ]
  mass: 162.500000
- symbol: Dy # 61
  coordinates: [  0.4034152600000000,  0.7727175200000000,  0.3112526600000000 ]
  mass: 162.500000
- symbol: Dy # 62
  coordinates: [  0.5965847399999999,  0.2727175200000000,  0.1887473400000000 ]
  mass: 162.500000
- symbol: Dy # 63
  coordinates: [  0.5965847399999999,  0.2272824800000000,  0.6887473400000000 ]
  mass: 162.500000
- symbol: Dy # 64
  coordinates: [  0.4034152600000000,  0.7272824800000000,  0.8112526600000000 ]
  mass: 162.500000
- symbol: Dy # 65
  coordinates: [  0.1948028700000000,  0.9021403900000000,  0.9954726400000000 ]
  mass: 162.500000
- symbol: Dy # 66
  coordinates: [  0.8051971300000000,  0.4021403900000000,  0.5045273600000000 ]
  mass: 162.500000
- symbol: Dy # 67
  coordinates: [  0.8051971300000000,  0.0978596100000000,  0.0045273600000000 ]
  mass: 162.500000
- symbol: Dy # 68
  coordinates: [  0.1948028700000000,  0.5978596100000000,  0.4954726400000000 ]
  mass: 162.500000
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

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