mp-14600-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.8988901900000004, 0.0000000000000000, -0.0020024500000000 ] # a
- [ 0.0000000000000000, 8.5981443100000003, 0.0000000000000000 ] # b
- [ -0.8936823600000000, 0.0000000000000000, 10.2482068399999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5231931900000000, 0.0190752700000000, 0.3303518400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4768068100000000, 0.5190752700000000, 0.1696481600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4768068100000000, 0.9809247300000000, 0.6696481600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5231931900000000, 0.4809247300000000, 0.8303518400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2696099200000000, 0.2554379600000000, 0.2093444600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7303900800000001, 0.7554379600000000, 0.2906555400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7303900800000001, 0.7445620400000000, 0.7906555400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2696099200000000, 0.2445620400000000, 0.7093444600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2184158600000000, 0.9223951100000000, 0.2014495500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7815841400000000, 0.4223951100000000, 0.2985504500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7815841400000000, 0.0776048900000000, 0.7985504500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2184158600000000, 0.5776048900000000, 0.7014495500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7122118300000000, 0.9337068600000000, 0.0402741700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2877881700000000, 0.4337068600000000, 0.4597258300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2877881700000000, 0.0662931400000000, 0.9597258300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7122118300000000, 0.5662931400000000, 0.5402741700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9882875300000000, 0.1583113800000000, 0.0586525800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0117124700000000, 0.6583113800000000, 0.4413474200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0117124700000000, 0.8416886200000000, 0.9413474200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9882875300000000, 0.3416886200000000, 0.5586525800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6482642900000000, 0.2580460100000000, 0.0719896900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3517357100000000, 0.7580460100000000, 0.4280103100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3517357100000000, 0.7419539900000000, 0.9280103100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6482642900000000, 0.2419539900000000, 0.5719896900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8544918100000000, 0.4339821000000000, 0.7821551300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1455081900000000, 0.9339821000000000, 0.7178448700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1455081900000000, 0.5660179000000000, 0.2178448700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8544918100000000, 0.0660179000000000, 0.2821551300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2264935500000000, 0.4207637100000000, 0.9618027300000001 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7735064500000000, 0.9207637100000000, 0.5381972699999999 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7735064500000000, 0.5792362900000000, 0.0381972700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2264935500000000, 0.0792362900000000, 0.4618027300000000 ]
mass: 15.999400
- symbol: Al # 33
coordinates: [ 0.7280263700000000, 0.9409750400000000, 0.3683923200000000 ]
mass: 26.981539
- symbol: Al # 34
coordinates: [ 0.2719736300000000, 0.4409750400000000, 0.1316076800000000 ]
mass: 26.981539
- symbol: Al # 35
coordinates: [ 0.2719736300000000, 0.0590249600000000, 0.6316076800000000 ]
mass: 26.981539
- symbol: Al # 36
coordinates: [ 0.7280263700000000, 0.5590249600000000, 0.8683923200000000 ]
mass: 26.981539
- symbol: Al # 37
coordinates: [ 0.3222050400000000, 0.9452537100000000, 0.3614063900000000 ]
mass: 26.981539
- symbol: Al # 38
coordinates: [ 0.6777949599999999, 0.4452537100000000, 0.1385936100000000 ]
mass: 26.981539
- symbol: Al # 39
coordinates: [ 0.6777949599999999, 0.0547462900000000, 0.6385936100000000 ]
mass: 26.981539
- symbol: Al # 40
coordinates: [ 0.3222050400000000, 0.5547462900000000, 0.8614063900000000 ]
mass: 26.981539
- symbol: Al # 41
coordinates: [ 0.1968348600000000, 0.0970096700000000, 0.1093810100000000 ]
mass: 26.981539
- symbol: Al # 42
coordinates: [ 0.8031651400000001, 0.5970096700000000, 0.3906189900000000 ]
mass: 26.981539
- symbol: Al # 43
coordinates: [ 0.8031651400000001, 0.9029903300000000, 0.8906189900000000 ]
mass: 26.981539
- symbol: Al # 44
coordinates: [ 0.1968348600000000, 0.4029903300000000, 0.6093810100000000 ]
mass: 26.981539
- symbol: Al # 45
coordinates: [ 0.7926644200000000, 0.1084259200000000, 0.1161758900000000 ]
mass: 26.981539
- symbol: Al # 46
coordinates: [ 0.2073355800000000, 0.6084259200000000, 0.3838241100000000 ]
mass: 26.981539
- symbol: Al # 47
coordinates: [ 0.2073355800000000, 0.8915740800000000, 0.8838241100000001 ]
mass: 26.981539
- symbol: Al # 48
coordinates: [ 0.7926644200000000, 0.3915740800000000, 0.6161758899999999 ]
mass: 26.981539
- symbol: Ca # 49
coordinates: [ 0.5002081100000000, 0.2864970100000000, 0.3718709200000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.4997918900000000, 0.7864970100000001, 0.1281290800000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.4997918900000000, 0.7135029899999999, 0.6281290800000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.5002081100000000, 0.2135029900000000, 0.8718709200000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.0353823400000000, 0.2597488100000000, 0.3539239200000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.9646176600000000, 0.7597488100000001, 0.1460760800000000 ]
mass: 40.078000
- symbol: Ca # 55
coordinates: [ 0.9646176600000000, 0.7402511899999999, 0.6460760800000001 ]
mass: 40.078000
- symbol: Ca # 56
coordinates: [ 0.0353823400000000, 0.2402511900000000, 0.8539239199999999 ]
mass: 40.078000
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
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.