Materials id 5263 / Ca4P2O9 / P2_1 (4)¶
- Date page updated: 2018-4-17
- Space group type: P2_1 (4) / P 2yb
- Number of formula units (Z): 4
- Phonon raw data:
mp-5263-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-5263/
Phonon band structure¶
Phonon DOS¶
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.
