Materials id 5263 / Ca4P2O9 / bdt

Phonon band structure

../../_images/mp-5263-band.png

Phonon DOS

../../_images/mp-5263-dos.png

Thermal properties at constant volume

../../_images/mp-5263-tprops.png

POSCAR.yaml

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

lattice:
- [     6.9676525900000001,     0.0000000000000000,     0.0074517100000000 ] # a
- [     0.0000000000000000,    11.8981625300000005,     0.0000000000000000 ] # b
- [    -0.1504568700000000,     0.0000000000000000,     9.3960075100000005 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7084155900000000,  0.4971187000000000,  0.7852174400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1642561400000000,  0.1861592000000000,  0.1604885700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5849456800000000,  0.6064495000000000,  0.0025275500000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.4150543200000000,  0.1064495000000000,  0.9974724500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2477523100000000,  0.4334265700000000,  0.2262715400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7522476900000000,  0.9334265700000000,  0.7737284600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4232278200000000,  0.6100836600000000,  0.3153315800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5767721800000000,  0.1100836600000000,  0.6846684200000001 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7694338200000000,  0.6274146700000000,  0.4901873800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2305661800000000,  0.1274146700000000,  0.5098126200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2647638700000000,  0.7615607200000000,  0.0155809700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7352361300000000,  0.2615607200000000,  0.9844190300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9186967000000000,  0.5255529799999999,  0.0078358500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0813033000000000,  0.0255529800000000,  0.9921641500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8357438600000000,  0.6861592000000000,  0.8395114299999999 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9601438200000000,  0.8673110200000000,  0.2943813700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2711112900000000,  0.5202972800000000,  0.7743801000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7288887100000000,  0.0202972800000000,  0.2256199000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3848977800000000,  0.3198673900000000,  0.7102055400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6151022200000000,  0.8198673900000000,  0.2897944600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0398561800000000,  0.3673110200000000,  0.7056186300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0786059200000000,  0.6189408800000000,  0.2604600800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2285786000000000,  0.3630768300000000,  0.9459843600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7714214000000000,  0.8630768300000000,  0.0540156400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7104612600000000,  0.4110300400000000,  0.2485610900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2895387400000000,  0.9110300400000000,  0.7514389100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9053827700000000,  0.2634022600000000,  0.3733365300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0946172300000000,  0.7634022600000000,  0.6266634700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5390755000000000,  0.2429140800000000,  0.3420309000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4609245000000000,  0.7429140800000000,  0.6579691000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6719641100000000,  0.3834981300000000,  0.5176671800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3280358900000000,  0.8834981300000000,  0.4823328200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7921657500000000,  0.0027320200000000,  0.5239707100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2078342500000000,  0.5027320199999999,  0.4760292900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9213940800000000,  0.1189408800000000,  0.7395399200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2915844100000000,  0.9971187000000000,  0.2147825600000000 ]
  mass: 15.999400
- symbol: P  # 37
  coordinates: [  0.2312573800000000,  0.3911698900000000,  0.7852276900000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.7687426200000000,  0.8911698900000000,  0.2147723100000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.7092870300000000,  0.3256325300000000,  0.3752242600000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.2907129700000000,  0.8256325300000000,  0.6247757400000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.7636050100000000,  0.0412212700000000,  0.6799231500000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.2363949900000000,  0.5412212700000000,  0.3200768500000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.2392133800000000,  0.0763031000000000,  0.0894214100000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.7607866200000000,  0.5763031000000000,  0.9105785900000000 ]
  mass: 30.973762
- symbol: Ca # 45
  coordinates: [  0.2478691200000000,  0.5783418400000000,  0.0126330200000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.4869240900000000,  0.0535418000000000,  0.4130277300000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.9860754800000000,  0.5681943000000000,  0.6376530000000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.0139245200000000,  0.0681943000000000,  0.3623470000000000 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.5130759100000000,  0.5535418000000000,  0.5869722700000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.7521308799999999,  0.0783418400000000,  0.9873669800000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.7414107400000000,  0.6079331900000000,  0.2572234000000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.2585892600000000,  0.1079331900000000,  0.7427766000000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.2714996400000000,  0.7995271300000000,  0.2520136400000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.7285003600000000,  0.2995271300000000,  0.7479863600000000 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.7701443000000000,  0.8027758400000000,  0.5319353100000001 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.2298557000000000,  0.3027758400000000,  0.4680646900000000 ]
  mass: 40.078000
- symbol: Ca # 57
  coordinates: [  0.5325207700000000,  0.7977877400000000,  0.8972677999999999 ]
  mass: 40.078000
- symbol: Ca # 58
  coordinates: [  0.4674792300000000,  0.2977877400000000,  0.1027322000000000 ]
  mass: 40.078000
- symbol: Ca # 59
  coordinates: [  0.0328948500000000,  0.8429155400000000,  0.8935191600000000 ]
  mass: 40.078000
- symbol: Ca # 60
  coordinates: [  0.9671051500000000,  0.3429155400000000,  0.1064808400000000 ]
  mass: 40.078000
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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