Materials id 23806 / BaAsH3O5 / Pbca (61)

Phonon band structure

../../_images/mp-23806-band.png

Phonon DOS

../../_images/mp-23806-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23806-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8642960999999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.6134699000000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.5326419999999992 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.4047534100000000,  0.8992887500000000,  0.2273112800000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.9047534100000000,  0.6007112500000000,  0.7726887200000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.5952465900000000,  0.3992887500000000,  0.2726887200000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.0952465900000000,  0.1007112500000000,  0.7273112800000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.5952465900000000,  0.1007112500000000,  0.7726887200000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.0952465900000000,  0.3992887500000000,  0.2273112800000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.4047534100000000,  0.6007112500000000,  0.7273112800000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.9047534100000000,  0.8992887500000000,  0.2726887200000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.4508334500000000,  0.8190190100000000,  0.1293532700000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.9508334500000000,  0.6809809900000000,  0.8706467300000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.5491665500000000,  0.3190190100000000,  0.3706467300000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.0491665500000000,  0.1809809900000000,  0.6293532700000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.5491665500000000,  0.1809809900000000,  0.8706467300000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.0491665500000000,  0.3190190100000000,  0.1293532700000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.4508334500000000,  0.6809809900000000,  0.6293532700000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.9508334500000000,  0.8190190100000000,  0.3706467300000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.2793115600000000,  0.7625397700000000,  0.3087370400000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.7793115600000000,  0.7374602300000000,  0.6912629600000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.7206884400000000,  0.2625397700000000,  0.1912629600000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.2206884400000000,  0.2374602300000000,  0.8087370400000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.7206884400000000,  0.2374602300000000,  0.6912629600000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.2206884400000000,  0.2625397700000000,  0.3087370400000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.2793115600000000,  0.7374602300000000,  0.8087370400000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.7793115600000000,  0.7625397700000000,  0.1912629600000000 ]
  mass: 1.007940
- symbol: O  # 25
  coordinates: [  0.8797989100000000,  0.5982289000000000,  0.8404265800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3797989100000000,  0.9017711000000000,  0.1595734200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1202010900000000,  0.0982289000000000,  0.6595734200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6202010900000000,  0.4017711000000000,  0.3404265800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1202010900000000,  0.4017711000000000,  0.1595734200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6202010900000000,  0.0982289000000000,  0.8404265800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8797989100000000,  0.9017711000000000,  0.3404265800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3797989100000000,  0.5982289000000000,  0.6595734200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9904873500000000,  0.6617995200000000,  0.4333434600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4904873500000000,  0.8382004800000000,  0.5666565400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0095126500000000,  0.1617995200000000,  0.0666565400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5095126500000000,  0.3382004800000000,  0.9333434600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0095126500000000,  0.3382004800000000,  0.5666565400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5095126500000000,  0.1617995200000000,  0.4333434600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9904873500000000,  0.8382004800000000,  0.9333434600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4904873500000000,  0.6617995200000000,  0.0666565400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3163535700000000,  0.5564980100000000,  0.4583932200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8163535700000000,  0.9435019900000000,  0.5416067800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6836464300000000,  0.0564980100000000,  0.0416067800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1836464300000000,  0.4435019900000000,  0.9583932200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6836464300000000,  0.4435019900000000,  0.5416067800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1836464300000000,  0.0564980100000000,  0.4583932200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3163535700000000,  0.9435019900000000,  0.9583932200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8163535700000000,  0.5564980100000000,  0.0416067800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0920021900000000,  0.3881730000000000,  0.3416170800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5920021900000000,  0.1118270000000000,  0.6583829200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9079978100000000,  0.8881730000000000,  0.1583829200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4079978100000000,  0.6118270000000000,  0.8416170800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9079978100000000,  0.6118270000000000,  0.6583829200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4079978100000000,  0.8881730000000000,  0.3416170800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0920021900000000,  0.1118270000000000,  0.8416170800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5920021900000000,  0.3881730000000000,  0.1583829200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2125647600000000,  0.6669164000000000,  0.2860793400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7125647600000000,  0.8330836000000000,  0.7139206600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7874352400000000,  0.1669164000000000,  0.2139206600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2874352400000000,  0.3330836000000000,  0.7860793400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7874352400000000,  0.3330836000000000,  0.7139206600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.2874352400000000,  0.1669164000000000,  0.2860793400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2125647600000000,  0.8330836000000000,  0.7860793400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7125647600000000,  0.6669164000000000,  0.2139206600000000 ]
  mass: 15.999400
- symbol: As # 65
  coordinates: [  0.1521432300000000,  0.5619524800000000,  0.3849941400000000 ]
  mass: 74.921600
- symbol: As # 66
  coordinates: [  0.6521432300000000,  0.9380475200000000,  0.6150058600000000 ]
  mass: 74.921600
- symbol: As # 67
  coordinates: [  0.8478567700000000,  0.0619524800000000,  0.1150058600000000 ]
  mass: 74.921600
- symbol: As # 68
  coordinates: [  0.3478567700000000,  0.4380475200000000,  0.8849941400000000 ]
  mass: 74.921600
- symbol: As # 69
  coordinates: [  0.8478567700000000,  0.4380475200000000,  0.6150058600000000 ]
  mass: 74.921600
- symbol: As # 70
  coordinates: [  0.3478567700000000,  0.0619524800000000,  0.3849941400000000 ]
  mass: 74.921600
- symbol: As # 71
  coordinates: [  0.1521432300000000,  0.9380475200000000,  0.8849941400000000 ]
  mass: 74.921600
- symbol: As # 72
  coordinates: [  0.6521432300000000,  0.5619524800000000,  0.1150058600000000 ]
  mass: 74.921600
- symbol: Ba # 73
  coordinates: [  0.6385541600000000,  0.6843980300000000,  0.4162272000000000 ]
  mass: 137.327000
- symbol: Ba # 74
  coordinates: [  0.1385541600000000,  0.8156019700000000,  0.5837728000000000 ]
  mass: 137.327000
- symbol: Ba # 75
  coordinates: [  0.3614458400000000,  0.1843980300000000,  0.0837728000000000 ]
  mass: 137.327000
- symbol: Ba # 76
  coordinates: [  0.8614458400000000,  0.3156019700000000,  0.9162272000000000 ]
  mass: 137.327000
- symbol: Ba # 77
  coordinates: [  0.3614458400000000,  0.3156019700000000,  0.5837728000000000 ]
  mass: 137.327000
- symbol: Ba # 78
  coordinates: [  0.8614458400000000,  0.1843980300000000,  0.4162272000000000 ]
  mass: 137.327000
- symbol: Ba # 79
  coordinates: [  0.6385541600000000,  0.8156019700000000,  0.9162272000000000 ]
  mass: 137.327000
- symbol: Ba # 80
  coordinates: [  0.1385541600000000,  0.6843980300000000,  0.0837728000000000 ]
  mass: 137.327000
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

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