Materials id 510 / TaO2 / I4_1/a (88)

Phonon band structure

../../_images/mp-510-band.png

Phonon DOS

../../_images/mp-510-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-510-tprops.png

POSCAR.yaml

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

lattice:
- [    13.6586463400000007,     0.0000000100000000,    -0.0000000000000000 ] # a
- [    -0.0000000100000000,    13.6586463400000007,     0.0000000000000000 ] # b
- [    -0.0000000000000000,     0.0000000000000000,     5.9742348700000001 ] # c
points:
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1266541900000000,  0.7383920800000000,  0.8742072700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3733458100000000,  0.7616079200000000,  0.3742072700000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2383920800000000,  0.8733458100000000,  0.6242072700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7383920800000000,  0.8733458100000000,  0.1257927300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8733458100000000,  0.7616079200000000,  0.3757927300000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6266541900000000,  0.7383920800000000,  0.8757927300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7616079200000000,  0.6266541900000000,  0.6257927300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2738336700000000,  0.6238102900000000,  0.6277077400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1238102900000000,  0.7261663300000000,  0.3777077400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3761897100000000,  0.7738336700000000,  0.8777077400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2261663300000000,  0.8761897100000000,  0.1277077400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7261663300000000,  0.8761897100000000,  0.6222922600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8761897100000000,  0.7738336700000000,  0.8722922600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6238102900000000,  0.7261663300000000,  0.3722922600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7738336700000000,  0.6238102900000000,  0.1222922600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9860034500000000,  0.1208924800000000,  0.6478191300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1208924800000000,  0.5139965500000000,  0.8978191300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8791075200000000,  0.4860034500000000,  0.8978191300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0139965500000000,  0.8791075200000000,  0.6478191300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0139965500000000,  0.3791075200000000,  0.6021808700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8791075200000000,  0.9860034500000000,  0.3521808700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1208924800000000,  0.0139965500000000,  0.3521808700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9860034500000000,  0.6208924800000000,  0.6021808700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9704654100000000,  0.1282138900000000,  0.1145645100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1282138900000000,  0.5295345900000000,  0.3645645100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8717861099999999,  0.4704654100000000,  0.3645645100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0295345900000000,  0.8717861099999999,  0.1145645100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0295345900000000,  0.3717861100000000,  0.1354354900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8717861099999999,  0.9704654100000000,  0.8854354900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1282138900000000,  0.0295345900000000,  0.8854354900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9704654100000000,  0.6282138900000001,  0.1354354900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7616079200000000,  0.1266541900000000,  0.6242072700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6266541900000000,  0.2383920800000000,  0.3742072700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8733458100000000,  0.2616079200000000,  0.8742072700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7383920800000000,  0.3733458100000000,  0.1242072700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2383920800000000,  0.3733458100000000,  0.6257927300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3733458100000000,  0.2616079200000000,  0.8757927300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1266541900000000,  0.2383920800000000,  0.3757927300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2616079200000000,  0.1266541900000000,  0.1257927300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7738336700000000,  0.1238102900000000,  0.1277077400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6238102900000000,  0.2261663300000000,  0.8777077400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8761897100000000,  0.2738336700000000,  0.3777077400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7261663300000000,  0.3761897100000000,  0.6277077400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2261663300000000,  0.3761897100000000,  0.1222922600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3761897100000000,  0.2738336700000000,  0.3722922600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1238102900000000,  0.2261663300000000,  0.8722922600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2738336700000000,  0.1238102900000000,  0.6222922600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.4860034500000000,  0.6208924800000000,  0.1478191300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6208924800000000,  0.0139965500000000,  0.3978191300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3791075200000000,  0.9860034500000000,  0.3978191300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5139965500000000,  0.3791075200000000,  0.1478191300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5139965500000000,  0.8791075200000000,  0.1021808700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3791075200000000,  0.4860034500000000,  0.8521808700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6208924800000000,  0.5139965500000000,  0.8521808700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4860034500000000,  0.1208924800000000,  0.1021808700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4704654100000000,  0.6282138900000001,  0.6145645100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.6282138900000001,  0.0295345900000000,  0.8645645100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3717861100000000,  0.9704654100000000,  0.8645645100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5295345900000000,  0.3717861100000000,  0.6145645100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5295345900000000,  0.8717861099999999,  0.6354354900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3717861100000000,  0.4704654100000000,  0.3854354900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6282138900000001,  0.5295345900000000,  0.3854354900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.4704654100000000,  0.1282138900000000,  0.6354354900000000 ]
  mass: 15.999400
- symbol: Ta # 65
  coordinates: [  0.1301018900000000,  0.6239462500000000,  0.6496288000000000 ]
  mass: 180.947880
- symbol: Ta # 66
  coordinates: [  0.1239462500000000,  0.8698981099999999,  0.3996288000000000 ]
  mass: 180.947880
- symbol: Ta # 67
  coordinates: [  0.3760537500000000,  0.6301018900000001,  0.8996288000000000 ]
  mass: 180.947880
- symbol: Ta # 68
  coordinates: [  0.3698981100000000,  0.8760537500000000,  0.1496288000000000 ]
  mass: 180.947880
- symbol: Ta # 69
  coordinates: [  0.8698981099999999,  0.8760537500000000,  0.6003712000000000 ]
  mass: 180.947880
- symbol: Ta # 70
  coordinates: [  0.8760537500000000,  0.6301018900000001,  0.8503712000000000 ]
  mass: 180.947880
- symbol: Ta # 71
  coordinates: [  0.6239462500000000,  0.8698981099999999,  0.3503712000000000 ]
  mass: 180.947880
- symbol: Ta # 72
  coordinates: [  0.6301018900000001,  0.6239462500000000,  0.1003712000000000 ]
  mass: 180.947880
- symbol: Ta # 73
  coordinates: [  0.1128740600000000,  0.6292763000000000,  0.1006125800000000 ]
  mass: 180.947880
- symbol: Ta # 74
  coordinates: [  0.1292763000000000,  0.8871259400000000,  0.8506125800000000 ]
  mass: 180.947880
- symbol: Ta # 75
  coordinates: [  0.8707237000000000,  0.1128740600000000,  0.8506125800000000 ]
  mass: 180.947880
- symbol: Ta # 76
  coordinates: [  0.8871259400000000,  0.3707237000000000,  0.1006125800000000 ]
  mass: 180.947880
- symbol: Ta # 77
  coordinates: [  0.8871259400000000,  0.8707237000000000,  0.1493874200000000 ]
  mass: 180.947880
- symbol: Ta # 78
  coordinates: [  0.8707237000000000,  0.6128740600000000,  0.3993874200000000 ]
  mass: 180.947880
- symbol: Ta # 79
  coordinates: [  0.1292763000000000,  0.3871259400000000,  0.3993874200000000 ]
  mass: 180.947880
- symbol: Ta # 80
  coordinates: [  0.1128740600000000,  0.1292763000000000,  0.1493874200000000 ]
  mass: 180.947880
- symbol: Ta # 81
  coordinates: [  0.6301018900000001,  0.1239462500000000,  0.1496288000000000 ]
  mass: 180.947880
- symbol: Ta # 82
  coordinates: [  0.6239462500000000,  0.3698981100000000,  0.8996288000000000 ]
  mass: 180.947880
- symbol: Ta # 83
  coordinates: [  0.8760537500000000,  0.1301018900000000,  0.3996288000000000 ]
  mass: 180.947880
- symbol: Ta # 84
  coordinates: [  0.8698981099999999,  0.3760537500000000,  0.6496288000000000 ]
  mass: 180.947880
- symbol: Ta # 85
  coordinates: [  0.3698981100000000,  0.3760537500000000,  0.1003712000000000 ]
  mass: 180.947880
- symbol: Ta # 86
  coordinates: [  0.3760537500000000,  0.1301018900000000,  0.3503712000000000 ]
  mass: 180.947880
- symbol: Ta # 87
  coordinates: [  0.1239462500000000,  0.3698981100000000,  0.8503712000000000 ]
  mass: 180.947880
- symbol: Ta # 88
  coordinates: [  0.1301018900000000,  0.1239462500000000,  0.6003712000000000 ]
  mass: 180.947880
- symbol: Ta # 89
  coordinates: [  0.6128740600000000,  0.1292763000000000,  0.6006125800000000 ]
  mass: 180.947880
- symbol: Ta # 90
  coordinates: [  0.6292763000000000,  0.3871259400000000,  0.3506125800000000 ]
  mass: 180.947880
- symbol: Ta # 91
  coordinates: [  0.3707237000000000,  0.6128740600000000,  0.3506125800000000 ]
  mass: 180.947880
- symbol: Ta # 92
  coordinates: [  0.3871259400000000,  0.8707237000000000,  0.6006125800000000 ]
  mass: 180.947880
- symbol: Ta # 93
  coordinates: [  0.3871259400000000,  0.3707237000000000,  0.6493874200000000 ]
  mass: 180.947880
- symbol: Ta # 94
  coordinates: [  0.3707237000000000,  0.1128740600000000,  0.8993874200000000 ]
  mass: 180.947880
- symbol: Ta # 95
  coordinates: [  0.6292763000000000,  0.8871259400000000,  0.8993874200000000 ]
  mass: 180.947880
- symbol: Ta # 96
  coordinates: [  0.6128740600000000,  0.6292763000000000,  0.6493874200000000 ]
  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
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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