mp-6903-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.2941049700000002, 0.0000000000000000, 0.0012863500000000 ] # a
- [ 0.0000000000000000, 10.2725151900000000, 0.0000000000000000 ] # b
- [ -3.5125191099999999, 0.0000000000000000, 10.2364866899999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6376881500000000, 0.3765623800000000, 0.5231504300000001 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3623118500000000, 0.8765623800000000, 0.4768495700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4213031300000000, 0.1001929100000000, 0.0847245300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5786968700000000, 0.6001929100000000, 0.9152754700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2252851500000000, 0.6083002500000000, 0.2144475200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7747148500000000, 0.1083002500000000, 0.7855524800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4381984300000000, 0.3783640000000000, 0.2229009500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5618015700000000, 0.8783640000000000, 0.7770990500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0436205200000000, 0.3831428400000000, 0.2464857500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9563794799999999, 0.8831428400000000, 0.7535142500000001 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0211308300000000, 0.8293501900000000, 0.2875814700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9788691700000000, 0.3293501900000000, 0.7124185300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2089735400000000, 0.1235324000000000, 0.2345764700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4811576400000000, 0.3623821200000000, 0.7156899700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9093102199999999, 0.2789996900000000, 0.4649195400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5188423599999999, 0.8623821200000000, 0.2843100300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3171876100000000, 0.2639816700000000, 0.4748236800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6828123900000000, 0.7639816699999999, 0.5251763200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0711860300000000, 0.0350832700000000, 0.4603072800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9288139700000000, 0.5350832700000000, 0.5396927200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6527233600000000, 0.0312428700000000, 0.4897081200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3472766400000000, 0.5312428700000000, 0.5102918800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7726034500000000, 0.1641715500000000, 0.2233205300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2273965500000000, 0.6641715500000001, 0.7766794700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8814742700000000, 0.7645626100000000, 0.9904451900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1185257300000000, 0.2645626100000000, 0.0095548100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3858427100000000, 0.7604033300000000, 0.0200255000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6141572900000000, 0.2604033300000000, 0.9799745000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9181811000000000, 0.4979136200000000, 0.9947951400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0818189000000000, 0.9979136199999999, 0.0052048600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.2966948700000000, 0.5006380100000000, 0.9805911300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.7033051299999999, 0.0006380100000000, 0.0194088700000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.7910264600000000, 0.6235324000000000, 0.7654235300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0906897800000000, 0.7789996900000000, 0.5350804600000000 ]
mass: 15.999400
- symbol: F # 35
coordinates: [ 0.2538771800000000, 0.1127331200000000, 0.7602950300000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.7461228200000000, 0.6127331200000000, 0.2397049700000000 ]
mass: 18.998403
- symbol: Na # 37
coordinates: [ 0.3115674000000000, 0.9314535400000000, 0.8769302700000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.6884326000000000, 0.4314535400000000, 0.1230697300000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.4476746500000000, 0.0825885500000000, 0.6328856100000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.5523253500000000, 0.5825885500000000, 0.3671143900000000 ]
mass: 22.989769
- symbol: Si # 41
coordinates: [ 0.8036669700000000, 0.6254201300000000, 0.9197501200000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.1963330300000000, 0.1254201300000000, 0.0802498800000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.3641792400000000, 0.6351180400000001, 0.9272863099999999 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.6358207600000000, 0.1351180400000000, 0.0727136900000000 ]
mass: 28.085500
- symbol: Si # 45
coordinates: [ 0.4343873400000000, 0.3884355700000000, 0.5617668099999999 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.5656126600000000, 0.8884355700000000, 0.4382331900000000 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.8762199100000000, 0.3866928900000000, 0.5676373100000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.1237800900000000, 0.8866928900000000, 0.4323626900000000 ]
mass: 28.085500
- symbol: Ca # 49
coordinates: [ 0.3009263900000000, 0.3162993100000000, 0.8470892500000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.9448999700000000, 0.0910293500000000, 0.6338750800000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.2016156700000000, 0.8187313200000000, 0.1456140800000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.7983843300000000, 0.3187313200000000, 0.8543859200000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.0551000300000000, 0.5910293500000000, 0.3661249200000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.6990736100000000, 0.8162993100000000, 0.1529107500000000 ]
mass: 40.078000
- symbol: Ca # 55
coordinates: [ 0.4463891400000000, 0.7029286900000000, 0.6511980200000000 ]
mass: 40.078000
- symbol: Ca # 56
coordinates: [ 0.5536108600000000, 0.2029286900000000, 0.3488019800000000 ]
mass: 40.078000
- symbol: Zr # 57
coordinates: [ 0.0533740400000000, 0.2080717800000000, 0.3434506400000000 ]
mass: 91.224000
- symbol: Zr # 58
coordinates: [ 0.9466259600000000, 0.7080717800000000, 0.6565493600000000 ]
mass: 91.224000
- symbol: Nb # 59
coordinates: [ 0.8050730900000000, 0.9459638900000000, 0.8652592900000000 ]
mass: 92.906380
- symbol: Nb # 60
coordinates: [ 0.1949269100000000, 0.4459638900000000, 0.1347407100000000 ]
mass: 92.906380
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.