Materials id 558224 / Dy2(TeO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-558224-band.png

Phonon DOS

../../_images/mp-558224-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558224-tprops.png

POSCAR.yaml

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

lattice:
- [    13.5916428299999996,     0.0000000000000000,     0.0153238000000000 ] # a
- [     0.0000000000000000,     5.3267402099999996,     0.0000000000000000 ] # b
- [    -3.3177918499999999,     0.0000000000000000,    22.2001303099999987 ] # c
points:
- symbol: Dy # 1
  coordinates: [  0.7993675000000000,  0.6986255200000000,  0.7956803500000000 ]
  mass: 162.500000
- symbol: Dy # 2
  coordinates: [  0.1806417300000000,  0.7123232500000000,  0.8324817600000000 ]
  mass: 162.500000
- symbol: Dy # 3
  coordinates: [  0.0111563400000000,  0.2445607300000000,  0.5603379400000000 ]
  mass: 162.500000
- symbol: Dy # 4
  coordinates: [  0.2006325000000000,  0.3013744800000000,  0.2043196500000000 ]
  mass: 162.500000
- symbol: Dy # 5
  coordinates: [  0.8193582700000001,  0.2876767500000000,  0.1675182400000000 ]
  mass: 162.500000
- symbol: Dy # 6
  coordinates: [  0.3762870800000000,  0.2695073000000000,  0.3576047400000000 ]
  mass: 162.500000
- symbol: Dy # 7
  coordinates: [  0.0111563400000000,  0.2554392700000000,  0.0603379400000000 ]
  mass: 162.500000
- symbol: Dy # 8
  coordinates: [  0.9888436600000000,  0.7445607300000000,  0.9396620600000000 ]
  mass: 162.500000
- symbol: Dy # 9
  coordinates: [  0.3762870800000000,  0.2304927000000000,  0.8576047400000000 ]
  mass: 162.500000
- symbol: Dy # 10
  coordinates: [  0.6237129200000000,  0.7304927000000000,  0.6423952600000000 ]
  mass: 162.500000
- symbol: Dy # 11
  coordinates: [  0.2006325000000000,  0.1986255200000000,  0.7043196500000000 ]
  mass: 162.500000
- symbol: Dy # 12
  coordinates: [  0.9888436600000000,  0.7554392700000000,  0.4396620600000000 ]
  mass: 162.500000
- symbol: Dy # 13
  coordinates: [  0.7993675000000000,  0.8013744800000000,  0.2956803500000000 ]
  mass: 162.500000
- symbol: Dy # 14
  coordinates: [  0.1806417300000000,  0.7876767500000000,  0.3324817600000000 ]
  mass: 162.500000
- symbol: Dy # 15
  coordinates: [  0.6237129200000000,  0.7695073000000000,  0.1423952600000000 ]
  mass: 162.500000
- symbol: Dy # 16
  coordinates: [  0.8193582700000001,  0.2123232500000000,  0.6675182400000000 ]
  mass: 162.500000
- symbol: Te # 17
  coordinates: [  0.3918820300000000,  0.7413252500000000,  0.9748500500000000 ]
  mass: 127.600000
- symbol: Te # 18
  coordinates: [  0.3734155900000000,  0.7942191900000000,  0.2395460900000000 ]
  mass: 127.600000
- symbol: Te # 19
  coordinates: [  0.8127057400000000,  0.6991228500000000,  0.5450009800000000 ]
  mass: 127.600000
- symbol: Te # 20
  coordinates: [  0.5812336200000000,  0.8138966300000000,  0.3779726400000000 ]
  mass: 127.600000
- symbol: Te # 21
  coordinates: [  0.0019215900000000,  0.2301470800000000,  0.3065044400000000 ]
  mass: 127.600000
- symbol: Te # 22
  coordinates: [  0.6265844100000000,  0.2057808100000000,  0.7604539100000000 ]
  mass: 127.600000
- symbol: Te # 23
  coordinates: [  0.2000081200000000,  0.6909246400000000,  0.5870209500000000 ]
  mass: 127.600000
- symbol: Te # 24
  coordinates: [  0.0019215900000000,  0.2698529200000000,  0.8065044400000000 ]
  mass: 127.600000
- symbol: Te # 25
  coordinates: [  0.1872942600000000,  0.3008771500000000,  0.4549990200000000 ]
  mass: 127.600000
- symbol: Te # 26
  coordinates: [  0.7999918800000000,  0.1909246400000000,  0.9129790500000000 ]
  mass: 127.600000
- symbol: Te # 27
  coordinates: [  0.4187663800000000,  0.3138966300000000,  0.1220273600000000 ]
  mass: 127.600000
- symbol: Te # 28
  coordinates: [  0.6081179700000000,  0.2413252500000000,  0.5251499500000000 ]
  mass: 127.600000
- symbol: Te # 29
  coordinates: [  0.3918820300000000,  0.7586747500000000,  0.4748500500000000 ]
  mass: 127.600000
- symbol: Te # 30
  coordinates: [  0.7999918800000000,  0.3090753600000000,  0.4129790500000000 ]
  mass: 127.600000
- symbol: Te # 31
  coordinates: [  0.6081179700000000,  0.2586747500000000,  0.0251499500000000 ]
  mass: 127.600000
- symbol: Te # 32
  coordinates: [  0.8127057400000000,  0.8008771500000000,  0.0450009800000000 ]
  mass: 127.600000
- symbol: Te # 33
  coordinates: [  0.4187663800000000,  0.1861033700000000,  0.6220273600000000 ]
  mass: 127.600000
- symbol: Te # 34
  coordinates: [  0.9980784100000000,  0.7698529200000001,  0.6934955600000000 ]
  mass: 127.600000
- symbol: Te # 35
  coordinates: [  0.1872942600000000,  0.1991228500000000,  0.9549990200000000 ]
  mass: 127.600000
- symbol: Te # 36
  coordinates: [  0.2000081200000000,  0.8090753600000000,  0.0870209500000000 ]
  mass: 127.600000
- symbol: Te # 37
  coordinates: [  0.3734155900000000,  0.7057808100000000,  0.7395460900000000 ]
  mass: 127.600000
- symbol: Te # 38
  coordinates: [  0.6265844100000000,  0.2942191900000000,  0.2604539100000000 ]
  mass: 127.600000
- symbol: Te # 39
  coordinates: [  0.9980784100000000,  0.7301470799999999,  0.1934955600000000 ]
  mass: 127.600000
- symbol: Te # 40
  coordinates: [  0.5812336200000000,  0.6861033700000000,  0.8779726400000000 ]
  mass: 127.600000
- symbol: O  # 41
  coordinates: [  0.6490719200000000,  0.6501429700000000,  0.3190578300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6899463800000000,  0.1171329500000000,  0.0942696100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2897223300000000,  0.0150722300000000,  0.2785075900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8545481000000000,  0.9914165700000001,  0.3994259700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0995607500000000,  0.4023199000000000,  0.7614967200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5040682700000000,  0.9701353500000000,  0.8889688600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8725602800000000,  0.9911679000000000,  0.8623185600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7102776700000000,  0.9849277700000000,  0.7214924100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9766438400000000,  0.0836230300000000,  0.6507845900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1274397200000000,  0.0088321000000000,  0.1376814400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1454519000000000,  0.4914165700000000,  0.1005740300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6866619600000000,  0.0284804500000000,  0.2157021700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2304259900000000,  0.3673495900000000,  0.8861590900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9004392500000000,  0.9023199000000000,  0.7385032800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8922090900000000,  0.0221136900000000,  0.1011712700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0233561600000000,  0.9163769700000000,  0.3492154100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9033843300000000,  0.4215534800000000,  0.4788656200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7076539700000000,  0.0635657100000000,  0.4936768200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8901649800000000,  0.0944875100000000,  0.2536730100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4498474700000000,  0.4685137300000000,  0.9380081000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2923460300000000,  0.9364342900000000,  0.5063231800000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3509280800000000,  0.3498570300000000,  0.6809421700000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6899463800000000,  0.3828670500000000,  0.5942696100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5501525300000000,  0.9685137300000000,  0.5619919000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.9766438400000000,  0.4163769700000000,  0.1507845900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.5076090300000000,  0.5066529300000000,  0.1773503200000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0966156700000000,  0.5784465200000000,  0.5211343800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2846156400000000,  0.8414515299999999,  0.6731543100000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.0233561600000000,  0.5836230300000000,  0.8492154100000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.8922090900000000,  0.4778863100000000,  0.6011712700000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2923460300000000,  0.5635657100000000,  0.0063231800000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.5076090300000000,  0.9933470700000000,  0.6773503200000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.5040682700000000,  0.5298646500000000,  0.3889688600000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.9200844000000000,  0.5979654800000000,  0.0286157200000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.7076539700000000,  0.4364342900000000,  0.9936768200000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.3100536200000000,  0.6171329500000000,  0.4057303900000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.1077909100000000,  0.9778863100000000,  0.8988287300000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.6490719200000000,  0.8498570300000000,  0.8190578300000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.9004392500000000,  0.5976801000000000,  0.2385032800000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.3133380400000000,  0.9715195500000000,  0.7842978300000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.8545481000000000,  0.5085834299999999,  0.8994259700000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.7153843600000001,  0.3414515300000000,  0.8268456900000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.7695740100000000,  0.8673495900000000,  0.6138409100000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.1274397200000000,  0.4911679000000000,  0.6376814400000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.7695740100000000,  0.6326504100000000,  0.1138409100000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.7102776700000000,  0.5150722300000000,  0.2214924100000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.3100536200000000,  0.8828670500000000,  0.9057303900000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.6866619600000000,  0.4715195500000000,  0.7157021700000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.1098350200000000,  0.5944875100000000,  0.2463269900000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.1077909100000000,  0.5221136900000000,  0.3988287300000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.4959317300000000,  0.0298646500000000,  0.1110311400000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.3509280800000000,  0.1501429700000000,  0.1809421700000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.2304259900000000,  0.1326504100000000,  0.3861590900000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.7153843600000001,  0.1585484700000000,  0.3268456900000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.9033843300000000,  0.0784465200000000,  0.9788656200000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.4923909700000000,  0.0066529300000000,  0.3226496800000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.4959317300000000,  0.4701353500000000,  0.6110311400000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.2846156400000000,  0.6585484700000001,  0.1731543100000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.9200844000000000,  0.9020345200000000,  0.5286157200000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.8725602800000000,  0.5088321000000000,  0.3623185600000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.8901649800000000,  0.4055124900000000,  0.7536730100000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.0995607500000000,  0.0976801000000000,  0.2614967200000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.1098350200000000,  0.9055124900000000,  0.7463269900000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.3133380400000000,  0.5284804500000000,  0.2842978300000000 ]
  mass: 15.999400
- symbol: O  # 105
  coordinates: [  0.0799156000000000,  0.0979654800000000,  0.4713842800000000 ]
  mass: 15.999400
- symbol: O  # 106
  coordinates: [  0.4498474700000000,  0.0314862700000000,  0.4380081000000000 ]
  mass: 15.999400
- symbol: O  # 107
  coordinates: [  0.0799156000000000,  0.4020345200000000,  0.9713842800000000 ]
  mass: 15.999400
- symbol: O  # 108
  coordinates: [  0.1454519000000000,  0.0085834300000000,  0.6005740300000000 ]
  mass: 15.999400
- symbol: O  # 109
  coordinates: [  0.5501525300000000,  0.5314862700000000,  0.0619919000000000 ]
  mass: 15.999400
- symbol: O  # 110
  coordinates: [  0.2897223300000000,  0.4849277700000000,  0.7785075900000000 ]
  mass: 15.999400
- symbol: O  # 111
  coordinates: [  0.0966156700000000,  0.9215534800000000,  0.0211343800000000 ]
  mass: 15.999400
- symbol: O  # 112
  coordinates: [  0.4923909700000000,  0.4933470700000000,  0.8226496800000000 ]
  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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112

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