P2_1 (4)¶

Date page updated: 2018-4-17
Space group type: P2_1 (4) / P 2yb
Number of formula units (Z): 2
Phonon raw data: mp-6903-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6903/

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:
- [     7.2941049700000002,     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

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.