Materials id 14353 / BaNaNd(GeO3)3 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-14353-band.png

Phonon DOS

../../_images/mp-14353-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14353-tprops.png

POSCAR.yaml

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

lattice:
- [     5.8661560200000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.6883435999999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.8839158200000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1387451500000000,  0.9367790300000000,  0.3245224600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6387451500000000,  0.5632209700000000,  0.6754775400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8612548500000000,  0.4367790300000000,  0.1754775400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3612548500000000,  0.0632209700000000,  0.8245224600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3565423600000000,  0.6882467100000000,  0.8838468300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8565423599999999,  0.8117532900000000,  0.1161531700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6434576400000001,  0.1882467100000000,  0.6161531700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1434576400000000,  0.3117532900000000,  0.3838468300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4982453600000000,  0.5084228000000000,  0.0280254700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9982453600000000,  0.9915772000000000,  0.9719745300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5017546400000000,  0.0084228000000000,  0.4719745300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0017546400000000,  0.4915772000000000,  0.5280254700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3864724500000000,  0.7682121900000000,  0.4392429700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8864724500000000,  0.7317878100000000,  0.5607570300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1199315900000000,  0.8346614400000000,  0.7371621600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6135275500000000,  0.2682121900000000,  0.0607570300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3592011800000000,  0.8017628500000000,  0.1166623200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8592011800000000,  0.6982371500000000,  0.8833376800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6407988200000000,  0.3017628500000000,  0.3833376800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1407988200000000,  0.1982371500000000,  0.6166623200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1230027600000000,  0.5983033300000000,  0.7110976200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6230027600000000,  0.9016966700000000,  0.2889023800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8769972400000000,  0.0983033300000000,  0.7889023800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3769972400000000,  0.4016966700000000,  0.2110976200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3680927200000000,  0.3822635000000000,  0.8105075300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8680927200000000,  0.1177365000000000,  0.1894924700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6319072800000000,  0.8822635000000000,  0.6894924700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1319072800000000,  0.6177365000000000,  0.3105075300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9599296500000000,  0.4630508000000000,  0.9343803800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4599296500000000,  0.0369492000000000,  0.0656196200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0400703500000000,  0.9630508000000000,  0.5656196200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5400703500000000,  0.5369492000000000,  0.4343803800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3800684100000000,  0.1653385600000000,  0.2371621600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8800684100000000,  0.3346614400000000,  0.7628378400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6199315900000000,  0.6653385600000000,  0.2628378400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1135275500000000,  0.2317878100000000,  0.9392429700000000 ]
  mass: 15.999400
- symbol: Na # 37
  coordinates: [  0.0665191700000000,  0.2786072500000000,  0.1153563700000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.5665191700000000,  0.2213927500000000,  0.8846436300000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.4334808300000000,  0.7213927500000000,  0.6153563700000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.9334808300000000,  0.7786072500000000,  0.3846436300000000 ]
  mass: 22.989769
- symbol: Ge # 41
  coordinates: [  0.1013706800000000,  0.0893167000000000,  0.8842659899999999 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.6091446800000000,  0.7957564600000000,  0.1873502800000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.8908553200000000,  0.2042435400000000,  0.6873502800000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.1091446800000000,  0.7042435400000000,  0.8126497200000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.4028430200000000,  0.6390753400000000,  0.3605737200000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.9028430200000001,  0.8609246600000000,  0.6394262800000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.5971569799999999,  0.1390753400000000,  0.1394262800000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.0971569800000000,  0.3609246600000000,  0.8605737200000000 ]
  mass: 72.640000
- symbol: Ge # 49
  coordinates: [  0.3986293200000000,  0.9106833000000000,  0.3842659900000000 ]
  mass: 72.640000
- symbol: Ge # 50
  coordinates: [  0.8986293200000000,  0.5893167000000000,  0.6157340100000001 ]
  mass: 72.640000
- symbol: Ge # 51
  coordinates: [  0.3908553200000000,  0.2957564600000000,  0.3126497200000000 ]
  mass: 72.640000
- symbol: Ge # 52
  coordinates: [  0.6013706800000000,  0.4106833000000000,  0.1157340100000000 ]
  mass: 72.640000
- symbol: Ba # 53
  coordinates: [  0.1051610100000000,  0.6144235900000000,  0.0814543600000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.6051610100000000,  0.8855764100000000,  0.9185456400000001 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.8948389900000000,  0.1144235900000000,  0.4185456400000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.3948389900000000,  0.3855764100000000,  0.5814543599999999 ]
  mass: 137.327000
- symbol: Nd # 57
  coordinates: [  0.3819209900000000,  0.0356233800000000,  0.6426938500000000 ]
  mass: 144.242000
- symbol: Nd # 58
  coordinates: [  0.8819209900000000,  0.4643766200000000,  0.3573061500000000 ]
  mass: 144.242000
- symbol: Nd # 59
  coordinates: [  0.6180790100000000,  0.5356233800000000,  0.8573061500000000 ]
  mass: 144.242000
- symbol: Nd # 60
  coordinates: [  0.1180790100000000,  0.9643766200000000,  0.1426938500000000 ]
  mass: 144.242000
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.

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