Materials id 9209 / In2(SO4)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-9209-band.png

Phonon DOS

../../_images/mp-9209-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-9209-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5476423799999992,     0.0000000000000000,     0.0191046500000000 ] # a
- [     0.0000000000000000,     8.8763807200000002,     0.0000000000000000 ] # b
- [    -8.3460068700000001,     0.0000000000000000,    12.0054679899999996 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8388875900000000,  0.0768308500000000,  0.5590562500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1611124100000000,  0.5768308500000000,  0.9409437500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1611124100000000,  0.9231691500000000,  0.4409437500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8388875900000000,  0.4231691500000000,  0.0590562500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2667077300000000,  0.1818324800000000,  0.9534777000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7332922700000000,  0.6818324800000000,  0.5465223000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7332922700000000,  0.8181675200000000,  0.0465223000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2667077300000000,  0.3181675200000000,  0.4534777000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1290698900000000,  0.9180052600000000,  0.1884627800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8709301100000000,  0.4180052600000000,  0.3115372200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8709301100000000,  0.0819947400000000,  0.8115372199999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1290698900000000,  0.5819947400000000,  0.6884627800000001 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1196135300000000,  0.0081297300000000,  0.7378859500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8803864700000000,  0.5081297299999999,  0.7621140500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8803864700000000,  0.9918702700000001,  0.2621140500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1196135300000000,  0.4918702700000000,  0.2378859500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4291796500000000,  0.9769554100000000,  0.2142993500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4603351800000000,  0.2996528300000000,  0.9015139200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5396648200000000,  0.7003471700000000,  0.0984860800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4603351800000000,  0.2003471700000000,  0.4015139200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0421394400000000,  0.2292803100000000,  0.1880535700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9578605600000000,  0.7292803100000000,  0.3119464300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9578605600000000,  0.7707196900000000,  0.8119464300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0421394400000000,  0.2707196900000000,  0.6880535700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6028717200000000,  0.3688729500000000,  0.5616679900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3971282800000000,  0.8688729500000000,  0.9383320100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3971282800000000,  0.6311270500000000,  0.4383320100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6028717200000000,  0.1311270500000000,  0.0616679900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1556963800000000,  0.3845178600000000,  0.1004814000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8443036200000000,  0.8845178600000000,  0.3995186000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8443036200000000,  0.6154821400000000,  0.8995185999999999 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1556963800000000,  0.1154821400000000,  0.6004814000000001 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3120132200000000,  0.7811253500000001,  0.6865609000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6879867800000000,  0.2811253500000000,  0.8134391000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6879867800000000,  0.2188746500000000,  0.3134391000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3120132200000000,  0.7188746499999999,  0.1865609000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4931350300000000,  0.1271250200000000,  0.5721229799999999 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5068649700000000,  0.6271250200000000,  0.9278770200000001 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5068649700000000,  0.8728749800000000,  0.4278770200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4931350300000000,  0.3728749800000000,  0.0721229800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1599778800000000,  0.6019136400000000,  0.5343905600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8400221200000000,  0.1019136400000000,  0.9656094400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8400221200000000,  0.3980863600000000,  0.4656094400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1599778800000000,  0.8980863600000000,  0.0343905600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4291796500000000,  0.5230445900000000,  0.7142993500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5708203500000000,  0.0230445900000000,  0.7857006500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5708203500000000,  0.4769554100000000,  0.2857006500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5396648200000000,  0.7996528300000000,  0.5984860800000000 ]
  mass: 15.999400
- symbol: S  # 49
  coordinates: [  0.4562898300000000,  0.2469187000000000,  0.9962976900000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.5437101700000000,  0.7469187000000000,  0.5037023100000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.5437101700000000,  0.7530813000000000,  0.0037023100000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.4562898300000000,  0.2530813000000000,  0.4962976900000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.0383309700000000,  0.1180071500000000,  0.6460180400000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.9616690300000000,  0.6180071499999999,  0.8539819600000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.9616690300000000,  0.8819928500000001,  0.3539819600000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.0383309700000000,  0.3819928500000000,  0.1460180400000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.2585965900000000,  0.8788366300000000,  0.1555232700000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.7414034100000000,  0.3788366300000000,  0.3444767300000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.7414034100000000,  0.1211633700000000,  0.8444767300000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.2585965900000000,  0.6211633700000000,  0.6555232700000000 ]
  mass: 32.065000
- symbol: In # 61
  coordinates: [  0.3656347900000000,  0.5366557400000000,  0.1144319200000000 ]
  mass: 114.818000
- symbol: In # 62
  coordinates: [  0.6343652100000000,  0.0366557400000000,  0.3855680800000000 ]
  mass: 114.818000
- symbol: In # 63
  coordinates: [  0.6343652100000000,  0.4633442600000000,  0.8855680800000000 ]
  mass: 114.818000
- symbol: In # 64
  coordinates: [  0.3656347900000000,  0.9633442600000000,  0.6144319200000000 ]
  mass: 114.818000
- symbol: In # 65
  coordinates: [  0.1342148900000000,  0.9672823600000000,  0.8859557700000000 ]
  mass: 114.818000
- symbol: In # 66
  coordinates: [  0.8657851100000000,  0.4672823600000000,  0.6140442300000000 ]
  mass: 114.818000
- symbol: In # 67
  coordinates: [  0.8657851100000000,  0.0327176400000000,  0.1140442300000000 ]
  mass: 114.818000
- symbol: In # 68
  coordinates: [  0.1342148900000000,  0.5327176400000000,  0.3859557700000000 ]
  mass: 114.818000
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