Materials id 558181 / NaSiBO4 / P2_1/c (14)

Phonon band structure

../../_images/mp-558181-band.png

Phonon DOS

../../_images/mp-558181-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558181-tprops.png

POSCAR.yaml

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

lattice:
- [     8.0051797100000002,     0.0000000200000000,     0.0022986200000000 ] # a
- [     0.0000000300000000,     7.7275647799999998,    -0.0000000200000000 ] # b
- [    -7.9826422399999997,    -0.0000000400000000,    13.9919849299999992 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.0025666300000000,  0.9859078700000000,  0.2493979600000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.9974333700000000,  0.4859077400000000,  0.2506020400000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.3585662400000000,  0.5298880900000000,  0.0878984500000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.6414337600000000,  0.0298880700000000,  0.4121015500000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.7053188400000000,  0.4646290600000000,  0.4326472000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.2946811600000000,  0.5353709400000000,  0.5673528000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.0025666300000000,  0.5140922600000000,  0.7493979600000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.2946811500000000,  0.9646291000000000,  0.0673528000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.7053188500000001,  0.0353709000000000,  0.9326472000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.6414337600000000,  0.4701119100000000,  0.9121015500000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.9974333700000000,  0.0140921300000000,  0.7506020400000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.3585662400000000,  0.9701119300000000,  0.5878984500000000 ]
  mass: 22.989769
- symbol: Si # 13
  coordinates: [  0.3176937000000000,  0.2087260700000000,  0.2379812100000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.3383646200000000,  0.7029380400000000,  0.4069374600000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.6823063400000000,  0.7087260500000000,  0.2620188100000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.6823063000000000,  0.7912739300000000,  0.7620187899999999 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.0258374700000000,  0.2982288900000000,  0.9184699900000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.3176936600000000,  0.2912739500000000,  0.7379811900000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.3383646400000000,  0.7970619500000000,  0.9069374600000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.9741625300000000,  0.7017711100000000,  0.0815300100000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.0258374700000000,  0.2017711100000000,  0.4184700000000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.6616353800000000,  0.2970619600000000,  0.5930625400000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.9741625300000000,  0.7982288900000000,  0.5815300000000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.6616353600000000,  0.2029380500000000,  0.0930625400000000 ]
  mass: 28.085500
- symbol: B  # 25
  coordinates: [  0.0191431900000000,  0.6732671000000000,  0.9186918300000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.6820813800000000,  0.1716621200000000,  0.7605741600000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.9808568100000000,  0.1732671000000000,  0.5813081700000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.3424120900000000,  0.3262184200000000,  0.4093666700000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.0191431900000000,  0.8267329000000000,  0.4186918300000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.6820813900000000,  0.3283378800000000,  0.2605741600000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.9808568100000000,  0.3267329000000000,  0.0813081700000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.3179186200000000,  0.8283378800000000,  0.2394258400000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.3424120800000000,  0.1737815800000000,  0.9093666600000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.6575879200000000,  0.8262184200000000,  0.0906333400000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.3179186100000000,  0.6716621200000000,  0.7394258400000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.6575879100000001,  0.6737815800000000,  0.5906333300000000 ]
  mass: 10.811000
- symbol: O  # 37
  coordinates: [  0.6050068700000000,  0.3300439800000000,  0.1564752400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1108624000000000,  0.7200212700000000,  0.3766824600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5459766900000000,  0.2532610900000000,  0.2870887700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4694714200000000,  0.7490957000000000,  0.0206752700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7266838500000000,  0.5080106900000000,  0.2984135900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3949931300000000,  0.6699560200000000,  0.8435247600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3758114100000000,  0.9958657500000000,  0.8866942200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4694714100000000,  0.7509042900000000,  0.5206752600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6241886000000000,  0.4958657400000000,  0.6133057800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1905902300000000,  0.1669910900000000,  0.6454084700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8980510800000000,  0.5026192300000000,  0.0674828700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1019489200000000,  0.4973807700000000,  0.9325171300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2733161500000000,  0.4919893100000000,  0.7015864100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3758114000000000,  0.5041342599999999,  0.3866942200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9328271100000000,  0.2544656400000000,  0.9865548800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8891375900000000,  0.2200212800000000,  0.1233175300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1019489200000000,  0.0026192300000000,  0.4325171300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7888651100000000,  0.8286863400000000,  0.0509764900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1108624100000000,  0.7799787200000000,  0.8766824700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0671728900000000,  0.7544656400000000,  0.5134451200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6241885900000000,  0.0041342500000000,  0.1133057800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7447103700000000,  0.7741909600000000,  0.6795958300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2111348900000000,  0.3286863400000000,  0.4490235200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3949931300000000,  0.8300439900000000,  0.3435247500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.4540233000000000,  0.7532611000000000,  0.2129112300000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8980510800000000,  0.9973807700000000,  0.5674828700000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5459767000000000,  0.2467389000000000,  0.7870887700000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1362672200000000,  0.7698605100000000,  0.6935828000000001 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8637327600000000,  0.2698605100000000,  0.8064171999999999 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.2552896300000000,  0.2258090400000000,  0.3204041700000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.2733161600000000,  0.0080106800000000,  0.2015864100000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7266838400000000,  0.9919893200000000,  0.7984135900000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.8891376000000000,  0.2799787300000000,  0.6233175399999999 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.8094097900000000,  0.6669910900000000,  0.8545915300000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2552896200000000,  0.2741909500000000,  0.8204041700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.7888651100000000,  0.6713136600000000,  0.5509764800000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.9328271100000000,  0.2455343600000000,  0.4865548800000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.5305285800000000,  0.2509043000000000,  0.9793247300000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.8094097700000000,  0.8330089100000000,  0.3545915300000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.7447103800000000,  0.7258090500000000,  0.1795958300000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.0671728900000000,  0.7455343600000000,  0.0134451200000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.4540233100000000,  0.7467389100000000,  0.7129112300000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.6050068700000000,  0.1699560100000000,  0.6564752500000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.5305285900000000,  0.2490957100000000,  0.4793247400000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.1905902100000000,  0.3330089100000000,  0.1454084700000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.8637327800000000,  0.2301394900000000,  0.3064172000000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.1362672400000000,  0.7301394900000000,  0.1935828000000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.2111348900000000,  0.1713136600000000,  0.9490235100000000 ]
  mass: 15.999400
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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84

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