mp-9512-20180417.tar.lzma
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
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.