c (14)¶

Date page updated: 2018-4-17
Space group type: P2_1/c (14) / -P 2ybc
Number of formula units (Z): 4
Phonon raw data: mp-15095-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-15095/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [     7.3328227000000004,     0.0000000000000000,     0.0004679700000000 ] # a
- [     0.0000000000000000,    10.0687177499999994,     0.0000000000000000 ] # b
- [    -0.2168271500000000,     0.0000000000000000,    10.3904026700000003 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1582812900000000,  0.6092895800000000,  0.9828594000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.8417187100000000,  0.1092895800000000,  0.5171406000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8417187100000000,  0.3907104200000000,  0.0171406000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1582812900000000,  0.8907104200000000,  0.4828594000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5910235900000000,  0.8825885100000000,  0.5095397000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4089764100000000,  0.3825885100000000,  0.9904603000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4089764100000000,  0.1174114900000000,  0.4904603000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5910235900000000,  0.6174114900000000,  0.0095397000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8800455800000000,  0.8296918900000000,  0.9565737300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1199544200000000,  0.3296918900000000,  0.5434262700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1199544200000000,  0.1703081100000000,  0.0434262700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8800455800000000,  0.6703081100000000,  0.4565737300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8020210500000000,  0.0023634500000000,  0.7641882200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1979789500000000,  0.5023634500000000,  0.7358117800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6458662900000000,  0.1076593200000000,  0.0311345800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1979789500000000,  0.9976365500000000,  0.2358117800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8525869500000000,  0.7684786600000000,  0.2200994100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1474130500000000,  0.2684786600000000,  0.2799005900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1474130500000000,  0.2315213400000000,  0.7799005900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8525869500000000,  0.7315213400000000,  0.7200994100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6016400500000000,  0.2313213500000000,  0.7397774900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3983599500000000,  0.7313213500000000,  0.7602225100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3983599500000000,  0.7686786500000000,  0.2602225100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6016400500000000,  0.2686786500000000,  0.2397774900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1158879800000000,  0.6076902300000000,  0.2674429600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8841120200000000,  0.1076902300000000,  0.2325570400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8841120200000000,  0.3923097700000000,  0.7325570400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1158879800000000,  0.8923097700000000,  0.7674429600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5858046099999999,  0.9954707900000000,  0.2586492800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4141953900000000,  0.4954707900000000,  0.2413507200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4141953900000000,  0.0045292100000000,  0.7413507200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5858046099999999,  0.5045292100000000,  0.7586492800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6458662900000000,  0.3923406800000000,  0.5311345800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3541337100000000,  0.8923406800000000,  0.9688654200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3541337100000000,  0.6076593200000000,  0.4688654200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8020210500000000,  0.4976365500000000,  0.2641882200000000 ]
  mass: 15.999400
- symbol: Si # 37
  coordinates: [  0.8992469500000000,  0.8629483000000000,  0.8054432700000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.1007530500000000,  0.3629483000000000,  0.6945567300000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.1007530500000000,  0.1370517000000000,  0.1945567300000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.8992469500000000,  0.6370517000000000,  0.3054432700000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.3324878900000000,  0.8752615300000000,  0.8156047199999999 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.6675121100000000,  0.3752615300000000,  0.6843952800000001 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.6675121100000000,  0.1247384700000000,  0.1843952800000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.3324878900000000,  0.6247384700000000,  0.3156047200000000 ]
  mass: 28.085500
- symbol: Ca # 45
  coordinates: [  0.1370509800000000,  0.0799386900000000,  0.6102434900000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.8629490200000000,  0.5799386900000000,  0.8897565100000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.8629490200000000,  0.9200613100000000,  0.3897565100000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.1370509800000000,  0.4200613100000000,  0.1102434900000000 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.6184110100000000,  0.6657230700000000,  0.5838570300000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.3815889900000000,  0.1657230700000000,  0.9161429700000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.3815889900000000,  0.3342769300000000,  0.4161429700000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.6184110100000000,  0.8342769300000000,  0.0838570300000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.1271693700000000,  0.6963767300000000,  0.5970149100000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.8728306300000001,  0.1963767300000000,  0.9029850900000000 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.8728306300000001,  0.3036232700000000,  0.4029850900000000 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.1271693700000000,  0.8036232700000000,  0.0970149100000000 ]
  mass: 40.078000
- symbol: Sn # 57
  coordinates: [  0.6198142900000000,  0.4403923200000000,  0.1175839200000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.3801857100000000,  0.9403923199999999,  0.3824160800000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.3801857100000000,  0.5596076800000001,  0.8824160800000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.6198142900000000,  0.0596076800000000,  0.6175839200000000 ]
  mass: 118.710000
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

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.