Materials id 5680 / Ca(PO3)2 / bdt

Phonon band structure

../../_images/mp-5680-band.png

Phonon DOS

../../_images/mp-5680-dos.png

Thermal properties at constant volume

../../_images/mp-5680-tprops.png

POSCAR.yaml

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

lattice:
- [     6.9860171800000002,     0.0000000000000000,     0.0048286500000000 ] # a
- [     0.0000000000000000,     7.7366169600000001,     0.0000000000000000 ] # b
- [    -0.1021789300000000,     0.0000000000000000,    16.9864566699999990 ] # c
points:
- symbol: O  # 1
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4277008500000000,  0.3402798700000000,  0.4665466200000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4277008500000000,  0.1597201300000000,  0.9665466200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5722991500000000,  0.6597201300000000,  0.5334533800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2404873400000000,  0.4103225800000000,  0.3435163800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7595126600000000,  0.9103225800000000,  0.1564836200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7595126600000000,  0.5896774200000000,  0.6564836200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2404873400000000,  0.0896774200000000,  0.8435163800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8195652400000000,  0.4479553300000000,  0.4067961500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1804347600000000,  0.9479553300000000,  0.0932038500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1804347600000000,  0.5520446700000000,  0.5932038500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8195652400000000,  0.0520446700000000,  0.9067961500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9435683800000000,  0.4323679100000000,  0.8035486300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0564316200000000,  0.9323679100000000,  0.6964513700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0564316200000000,  0.5676320900000000,  0.1964513700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9435683800000000,  0.0676320900000000,  0.3035486300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5912087200000000,  0.4455825400000000,  0.8073738300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4087912800000000,  0.9455825400000000,  0.6926261700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9180708000000000,  0.7602991700000000,  0.0365309400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5912087200000000,  0.0544174600000000,  0.3073738300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7780964500000001,  0.6763535300000000,  0.8807429500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2219035500000000,  0.1763535300000000,  0.6192570500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2219035500000000,  0.3236464700000000,  0.1192570500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7780964500000001,  0.8236464700000000,  0.3807429500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7659874100000000,  0.3759188500000000,  0.9326214100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2340125900000000,  0.8759188500000000,  0.5673785900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2340125900000000,  0.6240811500000000,  0.0673785900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7659874100000000,  0.1240811500000000,  0.4326214100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0819292000000000,  0.2602991700000000,  0.4634690600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2966075900000000,  0.0939079100000000,  0.3833894700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9180708000000000,  0.7397008300000000,  0.5365309400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0819292000000000,  0.2397008300000000,  0.9634690600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8023828400000000,  0.3220928900000000,  0.5474601900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1976171600000000,  0.8220928900000000,  0.9525398100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1976171600000000,  0.6779071100000000,  0.4525398100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8023828400000000,  0.1779071100000000,  0.0474601900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3409514100000000,  0.6893064500000000,  0.8186601200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6590485900000000,  0.1893064500000000,  0.6813398800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6590485900000000,  0.3106935500000000,  0.1813398800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3409514100000000,  0.8106935500000000,  0.3186601200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2978480900000000,  0.4200597900000000,  0.7301835900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7021519100000000,  0.9200597900000000,  0.7698164100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7021519100000000,  0.5799402100000000,  0.2698164100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2978480900000000,  0.0799402100000000,  0.2301835900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2966075900000000,  0.4060920900000000,  0.8833894700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7033924100000000,  0.9060920900000000,  0.6166105300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7033924100000000,  0.5939079100000000,  0.1166105300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4087912800000000,  0.5544174600000000,  0.1926261700000000 ]
  mass: 15.999400
- symbol: P  # 49
  coordinates: [  0.8581837100000000,  0.3019679600000000,  0.4630941100000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.1418162900000000,  0.8019679600000000,  0.0369058900000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.1418162900000000,  0.6980320400000000,  0.5369058900000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.8581837100000000,  0.1980320400000000,  0.9630941100000000 ]
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- symbol: P  # 53
  coordinates: [  0.3699862400000000,  0.0003512300000000,  0.3047231700000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.6300137600000000,  0.5003512300000000,  0.1952768300000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.6300137600000000,  0.9996487700000000,  0.6952768300000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.3699862400000000,  0.4996487700000000,  0.8047231700000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.7820607000000001,  0.0090281900000000,  0.3541399800000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.2179393000000000,  0.5090281900000000,  0.1458600200000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.2179393000000000,  0.9909718100000000,  0.6458600200000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.7820607000000001,  0.4909718100000000,  0.8541399800000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.2678081500000000,  0.2116698500000000,  0.9116440700000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.7321918500000000,  0.7116698500000000,  0.5883559300000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.7321918500000000,  0.7883301500000000,  0.0883559300000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.2678081500000000,  0.2883301500000000,  0.4116440700000000 ]
  mass: 30.973762
- symbol: Ca # 65
  coordinates: [  0.9826613100000000,  0.1340581600000000,  0.1712426600000000 ]
  mass: 40.078000
- symbol: Ca # 66
  coordinates: [  0.0173386900000000,  0.6340581600000000,  0.3287573400000000 ]
  mass: 40.078000
- symbol: Ca # 67
  coordinates: [  0.0173386900000000,  0.8659418400000000,  0.8287573400000000 ]
  mass: 40.078000
- symbol: Ca # 68
  coordinates: [  0.9826613100000000,  0.3659418400000000,  0.6712426600000000 ]
  mass: 40.078000
- symbol: Ca # 69
  coordinates: [  0.5240896100000000,  0.6147043500000000,  0.3966798300000000 ]
  mass: 40.078000
- symbol: Ca # 70
  coordinates: [  0.4759103900000000,  0.1147043500000000,  0.1033201700000000 ]
  mass: 40.078000
- symbol: Ca # 71
  coordinates: [  0.4759103900000000,  0.3852956500000000,  0.6033201700000000 ]
  mass: 40.078000
- symbol: Ca # 72
  coordinates: [  0.5240896100000000,  0.8852956500000000,  0.8966798300000000 ]
  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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

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