mp-9209-20180417.tar.lzma
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
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.