Materials id 553907 / Rb3AgO2 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-553907-band.png

Phonon DOS

../../_images/mp-553907-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553907-tprops.png

POSCAR.yaml

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

lattice:
- [    12.7763697900000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.8150019799999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.3772688700000000 ] # c
points:
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  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.2007424700000000,  0.3046167300000000,  0.1452723700000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.7148115700000000,  0.0219320900000000,  0.5088221100000000 ]
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- symbol: Rb # 4
  coordinates: [  0.5137242300000000,  0.8012788100000000,  0.5069579900000000 ]
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- symbol: Rb # 5
  coordinates: [  0.2530873900000000,  0.0457394800000000,  0.7627176900000000 ]
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- symbol: Rb # 6
  coordinates: [  0.5652203200000000,  0.5806833500000000,  0.3700309000000000 ]
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- symbol: Rb # 7
  coordinates: [  0.4862757700000000,  0.3012788100000000,  0.9930420100000000 ]
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- symbol: Rb # 8
  coordinates: [  0.0219512200000000,  0.7868427500000000,  0.0065945000000000 ]
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- symbol: Rb # 9
  coordinates: [  0.5114520100000000,  0.9945236800000000,  0.9252883600000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.2647736500000000,  0.5461039500000000,  0.2561745000000000 ]
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- symbol: Rb # 11
  coordinates: [  0.7851884300000000,  0.9780679100000000,  0.0088221100000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.6947517000000000,  0.3028621600000000,  0.6391995000000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.7647736500000000,  0.9538960500000000,  0.7438255000000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.7352263500000000,  0.0461039500000000,  0.2438255000000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.9958282800000000,  0.7108080400000000,  0.7761240000000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.4885479900000000,  0.4945236800000000,  0.5747116400000000 ]
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- symbol: Rb # 17
  coordinates: [  0.2949334700000000,  0.9888478000000001,  0.5103320500000000 ]
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- symbol: Rb # 18
  coordinates: [  0.2469126100000000,  0.9542605199999999,  0.2627176900000000 ]
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- symbol: Rb # 19
  coordinates: [  0.5041717200000000,  0.2891919600000000,  0.2761240000000000 ]
  mass: 85.467800
- symbol: Rb # 20
  coordinates: [  0.0041717200000000,  0.2108080400000000,  0.7238760000000000 ]
  mass: 85.467800
- symbol: Rb # 21
  coordinates: [  0.9347796800000000,  0.4193166500000000,  0.8700309000000001 ]
  mass: 85.467800
- symbol: Rb # 22
  coordinates: [  0.2352263500000000,  0.4538960500000000,  0.7561745000000000 ]
  mass: 85.467800
- symbol: Rb # 23
  coordinates: [  0.0137242300000000,  0.6987211900000000,  0.4930420100000000 ]
  mass: 85.467800
- symbol: Rb # 24
  coordinates: [  0.0540931700000000,  0.7499812100000000,  0.2563238900000000 ]
  mass: 85.467800
- symbol: Rb # 25
  coordinates: [  0.1947517000000000,  0.1971378400000000,  0.3608005000000000 ]
  mass: 85.467800
- symbol: Rb # 26
  coordinates: [  0.7050665300000000,  0.4888478000000000,  0.9896679500000000 ]
  mass: 85.467800
- symbol: Rb # 27
  coordinates: [  0.2851884300000000,  0.5219320900000000,  0.9911778900000000 ]
  mass: 85.467800
- symbol: Rb # 28
  coordinates: [  0.2050665300000000,  0.0111522000000000,  0.0103320500000000 ]
  mass: 85.467800
- symbol: Rb # 29
  coordinates: [  0.2148115700000000,  0.4780679100000000,  0.4911778900000000 ]
  mass: 85.467800
- symbol: Rb # 30
  coordinates: [  0.4459068300000000,  0.2500187900000000,  0.7563238900000000 ]
  mass: 85.467800
- symbol: Rb # 31
  coordinates: [  0.7469126100000000,  0.5457394800000001,  0.7372823100000000 ]
  mass: 85.467800
- symbol: Rb # 32
  coordinates: [  0.2992575300000000,  0.6953832700000000,  0.6452723700000000 ]
  mass: 85.467800
- symbol: Rb # 33
  coordinates: [  0.7992575300000000,  0.8046167300000000,  0.3547276300000000 ]
  mass: 85.467800
- symbol: Rb # 34
  coordinates: [  0.4958282800000000,  0.7891919600000000,  0.2238760000000000 ]
  mass: 85.467800
- symbol: Rb # 35
  coordinates: [  0.8052483000000000,  0.6971378400000000,  0.1391995000000000 ]
  mass: 85.467800
- symbol: Rb # 36
  coordinates: [  0.4780487800000000,  0.2131572500000000,  0.5065944999999999 ]
  mass: 85.467800
- symbol: Rb # 37
  coordinates: [  0.7530873900000000,  0.4542605200000000,  0.2372823100000000 ]
  mass: 85.467800
- symbol: Rb # 38
  coordinates: [  0.9459068300000000,  0.2499812100000000,  0.2436761100000000 ]
  mass: 85.467800
- symbol: Rb # 39
  coordinates: [  0.0652203200000000,  0.9193166500000000,  0.6299690999999999 ]
  mass: 85.467800
- symbol: Rb # 40
  coordinates: [  0.5219512200000000,  0.7131572500000000,  0.9934055000000001 ]
  mass: 85.467800
- symbol: Rb # 41
  coordinates: [  0.4347796800000000,  0.0806833500000000,  0.1299691000000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.5540931700000000,  0.7500187900000000,  0.7436761100000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.9885479900000000,  0.0054763200000000,  0.4252883600000000 ]
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- symbol: Rb # 44
  coordinates: [  0.9780487800000000,  0.2868427500000000,  0.4934055000000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.7007424700000000,  0.1953832700000000,  0.8547276300000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.0114520100000000,  0.5054763200000000,  0.0747116400000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.3052483000000000,  0.8028621600000000,  0.8608005000000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.9862757700000000,  0.1987211900000000,  0.0069579900000000 ]
  mass: 85.467800
- symbol: Ag # 49
  coordinates: [  0.2739343700000000,  0.7675358300000000,  0.0912611700000000 ]
  mass: 107.868200
- symbol: Ag # 50
  coordinates: [  0.7260656300000000,  0.2675358300000000,  0.4087388300000000 ]
  mass: 107.868200
- symbol: Ag # 51
  coordinates: [  0.4998155200000000,  0.5021564600000000,  0.8227973800000000 ]
  mass: 107.868200
- symbol: Ag # 52
  coordinates: [  0.9994044500000000,  0.9896842800000000,  0.8497289600000000 ]
  mass: 107.868200
- symbol: Ag # 53
  coordinates: [  0.2663570100000000,  0.7429670500000000,  0.4223753200000000 ]
  mass: 107.868200
- symbol: Ag # 54
  coordinates: [  0.0005955500000000,  0.4896842800000000,  0.6502710400000000 ]
  mass: 107.868200
- symbol: Ag # 55
  coordinates: [  0.7663570100000000,  0.7570329500000000,  0.5776246800000000 ]
  mass: 107.868200
- symbol: Ag # 56
  coordinates: [  0.5005955500000000,  0.0103157200000000,  0.3497289600000000 ]
  mass: 107.868200
- symbol: Ag # 57
  coordinates: [  0.9998155200000000,  0.9978435400000000,  0.1772026200000000 ]
  mass: 107.868200
- symbol: Ag # 58
  coordinates: [  0.5001844800000000,  0.0021564600000000,  0.6772026200000000 ]
  mass: 107.868200
- symbol: Ag # 59
  coordinates: [  0.7336429900000000,  0.2429670500000000,  0.0776246800000000 ]
  mass: 107.868200
- symbol: Ag # 60
  coordinates: [  0.4994044500000000,  0.5103157200000000,  0.1502710400000000 ]
  mass: 107.868200
- symbol: Ag # 61
  coordinates: [  0.2336429900000000,  0.2570329500000000,  0.9223753200000000 ]
  mass: 107.868200
- symbol: Ag # 62
  coordinates: [  0.2260656300000000,  0.2324641700000000,  0.5912611700000000 ]
  mass: 107.868200
- symbol: Ag # 63
  coordinates: [  0.0001844800000000,  0.4978435400000000,  0.3227973800000000 ]
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- symbol: Ag # 64
  coordinates: [  0.7739343700000000,  0.7324641700000000,  0.9087388300000000 ]
  mass: 107.868200
- symbol: O  # 65
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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