Materials id 9512 / SrAl2P2(O4F)2 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-9512-band.png

Phonon DOS

../../_images/mp-9512-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-9512-tprops.png

POSCAR.yaml

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

lattice:
- [     4.6829074300000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.0221149500000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.2123351400000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8488830600000000,  0.3391068200000000,  0.6439653000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5929339900000000,  0.6053582700000000,  0.5954839200000001 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9070660100000000,  0.3946417300000000,  0.0954839200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.4070660100000000,  0.1053582700000000,  0.9045160799999999 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9674337300000000,  0.7055650600000000,  0.2937074300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4674337300000000,  0.7944349400000000,  0.7062925700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0325662700000000,  0.2055650600000000,  0.2062925700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5325662700000000,  0.2944349400000000,  0.7937074300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8710594200000000,  0.8582476400000000,  0.1495681400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3710594200000000,  0.6417523600000000,  0.8504318600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1289405800000000,  0.3582476400000000,  0.3504318600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6289405800000000,  0.1417523600000000,  0.6495681400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1511169400000000,  0.8391068200000000,  0.8560347000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6511169400000000,  0.6608931800000000,  0.1439653000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0929339900000000,  0.8946417300000000,  0.4045160800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0960434500000000,  0.3952033900000000,  0.8963723600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4039565500000000,  0.6047966100000000,  0.3963723600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9039565500000000,  0.8952033900000000,  0.6036276400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5960434500000000,  0.1047966100000000,  0.1036276400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2865472200000000,  0.5258164900000000,  0.0470746400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2009595900000000,  0.0483593100000000,  0.5415406000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7009595900000000,  0.4516406900000000,  0.4584594000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7990404100000000,  0.5483593100000000,  0.9584594000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2990404100000000,  0.9516406900000000,  0.0415406000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0127365100000000,  0.1933022200000000,  0.7807073800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5127365100000000,  0.3066977800000000,  0.2192926200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9872634900000000,  0.6933022200000000,  0.7192926200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4872634900000000,  0.8066977800000000,  0.2807073800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2134527800000000,  0.4741835100000000,  0.5470746399999999 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7134527800000000,  0.0258164900000000,  0.4529253600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7865472200000000,  0.9741835100000000,  0.9529253600000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3488830600000000,  0.1608931800000000,  0.3560347000000000 ]
  mass: 15.999400
- symbol: F  # 33
  coordinates: [  0.4814553000000000,  0.2924672800000000,  0.0066349900000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.9814553000000000,  0.2075327200000000,  0.9933650100000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.5185447000000000,  0.7924672800000000,  0.4933650100000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.0185447000000000,  0.7075327200000000,  0.5066349900000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.2858196400000000,  0.2635779900000000,  0.5389636000000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.7858196400000000,  0.2364220100000000,  0.4610364000000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.7141803600000000,  0.7635779900000000,  0.9610364000000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.2141803600000000,  0.7364220100000000,  0.0389636000000000 ]
  mass: 18.998403
- symbol: Al # 41
  coordinates: [  0.9945854200000001,  0.3563816600000000,  0.5018571600000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.2515866200000000,  0.2498418600000000,  0.8929720799999999 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.7515866200000000,  0.2501581400000000,  0.1070279200000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.7484133800000000,  0.7498418600000000,  0.6070279200000001 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.2484133800000000,  0.7501581400000000,  0.3929720800000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.4945854200000000,  0.1436183400000000,  0.4981428400000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.0054145800000000,  0.8563816600000000,  0.9981428400000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.5054145799999999,  0.6436183400000000,  0.0018571600000000 ]
  mass: 26.981539
- symbol: P  # 49
  coordinates: [  0.5273326800000000,  0.0345999300000000,  0.9996037200000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.2538617800000000,  0.2598181500000000,  0.2834155700000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.7538617800000000,  0.2401818500000000,  0.7165844300000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.2461382200000000,  0.7401818500000000,  0.7834155700000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.7461382200000000,  0.7598181500000000,  0.2165844300000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.9726673200000000,  0.9654000700000001,  0.4996037200000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.4726673200000000,  0.5345999299999999,  0.5003962800000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.0273326800000000,  0.4654000700000000,  0.0003962800000000 ]
  mass: 30.973762
- symbol: Sr # 57
  coordinates: [  0.2462181600000000,  0.9958286300000000,  0.2364313600000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.7462181600000000,  0.5041713700000000,  0.7635686400000000 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.7537818400000000,  0.4958286300000000,  0.2635686400000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.2537818400000000,  0.0041713700000000,  0.7364313600000000 ]
  mass: 87.620000
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.

license