Materials id 6238 / Ba2Ta6Te2O21 / bdt

Phonon band structure

../../_images/mp-6238-band.png

Phonon DOS

../../_images/mp-6238-dos.png

Thermal properties at constant volume

../../_images/mp-6238-tprops.png

POSCAR.yaml

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

lattice:
- [    16.7412239999999990,     0.0000000000000000,     0.0097328400000000 ] # a
- [     0.0000000000000000,     5.6794958099999997,     0.0000000000000000 ] # b
- [    -1.1390653399999999,     0.0000000000000000,     9.5455163899999995 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0817566400000000,  0.5000000000000000,  0.7786905500000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4182433600000000,  0.0000000000000000,  0.2213094500000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2913941600000000,  0.5000000000000000,  0.6552968000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2086058400000000,  0.0000000000000000,  0.3447032000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0665610000000000,  0.7578234900000000,  0.2797664800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4334390000000000,  0.2578234900000000,  0.7202335200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4334390000000000,  0.7421765100000000,  0.7202335200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0665610000000000,  0.2421765100000000,  0.2797664800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3530370800000000,  0.7474835700000000,  0.4462937100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0000000000000000,  0.7230727800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0000000000000000,  0.2769272200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3580740000000000,  0.0000000000000000,  0.8982653400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1419260000000000,  0.5000000000000000,  0.1017346600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2175260700000000,  0.2405156400000000,  0.8318287500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2824739300000000,  0.7405156400000000,  0.1681712500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2824739300000000,  0.2594843600000000,  0.1681712500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2175260700000000,  0.7594843600000000,  0.8318287500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3530370800000000,  0.2525164300000000,  0.4462937100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1469629200000000,  0.7525164300000000,  0.5537062900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1469629200000000,  0.2474835700000000,  0.5537062900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5817566400000000,  0.0000000000000000,  0.7786905500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9182433600000000,  0.5000000000000000,  0.2213094500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7913941600000000,  0.0000000000000000,  0.6552968000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7086058400000000,  0.5000000000000000,  0.3447032000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5665610000000000,  0.2578234900000000,  0.2797664800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9334390000000000,  0.7578234900000000,  0.7202335200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9334390000000000,  0.2421765100000000,  0.7202335200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5665610000000000,  0.7421765100000000,  0.2797664800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8530370800000000,  0.2474835700000000,  0.4462937100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5000000000000000,  0.2230727800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5000000000000000,  0.7769272200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8580740000000000,  0.5000000000000000,  0.8982653400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6419260000000000,  0.0000000000000000,  0.1017346600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7175260700000000,  0.7405156400000000,  0.8318287500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7824739300000000,  0.2405156400000000,  0.1681712500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7824739300000000,  0.7594843600000000,  0.1681712500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7175260700000000,  0.2594843600000000,  0.8318287500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8530370800000000,  0.7525164300000000,  0.4462937100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6469629200000000,  0.2525164300000000,  0.5537062900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6469629200000000,  0.7474835700000000,  0.5537062900000000 ]
  mass: 15.999400
- symbol: Te # 43
  coordinates: [  0.2251264800000000,  0.5000000000000000,  0.2539384000000000 ]
  mass: 127.600000
- symbol: Te # 44
  coordinates: [  0.2748735200000000,  0.0000000000000000,  0.7460616000000000 ]
  mass: 127.600000
- symbol: Te # 45
  coordinates: [  0.7251264800000000,  0.0000000000000000,  0.2539384000000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.7748735200000000,  0.5000000000000000,  0.7460616000000000 ]
  mass: 127.600000
- symbol: Ba # 47
  coordinates: [  0.3618089100000000,  0.5000000000000000,  0.9691312800000000 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.1381910900000000,  0.0000000000000000,  0.0308687200000000 ]
  mass: 137.327000
- symbol: Ba # 49
  coordinates: [  0.8618089100000000,  0.0000000000000000,  0.9691312800000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.6381910900000000,  0.5000000000000000,  0.0308687200000000 ]
  mass: 137.327000
- symbol: Ta # 51
  coordinates: [  0.1000810200000000,  0.0000000000000000,  0.4196576600000000 ]
  mass: 180.947880
- symbol: Ta # 52
  coordinates: [  0.3999189800000000,  0.5000000000000000,  0.5803423400000000 ]
  mass: 180.947880
- symbol: Ta # 53
  coordinates: [  0.0213210900000000,  0.5000000000000000,  0.1636343100000000 ]
  mass: 180.947880
- symbol: Ta # 54
  coordinates: [  0.4786789100000000,  0.0000000000000000,  0.8363656900000001 ]
  mass: 180.947880
- symbol: Ta # 55
  coordinates: [  0.3233596000000000,  0.0000000000000000,  0.3241399100000000 ]
  mass: 180.947880
- symbol: Ta # 56
  coordinates: [  0.1766404000000000,  0.5000000000000000,  0.6758600900000000 ]
  mass: 180.947880
- symbol: Ta # 57
  coordinates: [  0.6000810200000000,  0.5000000000000000,  0.4196576600000000 ]
  mass: 180.947880
- symbol: Ta # 58
  coordinates: [  0.8999189800000000,  0.0000000000000000,  0.5803423400000000 ]
  mass: 180.947880
- symbol: Ta # 59
  coordinates: [  0.5213210900000000,  0.0000000000000000,  0.1636343100000000 ]
  mass: 180.947880
- symbol: Ta # 60
  coordinates: [  0.9786789100000000,  0.5000000000000000,  0.8363656900000001 ]
  mass: 180.947880
- symbol: Ta # 61
  coordinates: [  0.8233596000000000,  0.5000000000000000,  0.3241399100000000 ]
  mass: 180.947880
- symbol: Ta # 62
  coordinates: [  0.6766404000000000,  0.0000000000000000,  0.6758600900000000 ]
  mass: 180.947880
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

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