Materials id 3928 / Na5P3O10 / bdt

Phonon band structure

../../_images/mp-3928-band.png

Phonon DOS

../../_images/mp-3928-dos.png

Thermal properties at constant volume

../../_images/mp-3928-tprops.png

POSCAR.yaml

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

lattice:
- [    16.0074399800000009,     0.0000000000000000,     0.0649969800000000 ] # a
- [     0.0000000000000000,     5.2299083199999998,     0.0000000000000000 ] # b
- [    -0.6387428900000000,     0.0000000000000000,    11.2258332900000006 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2195967400000000,  0.0527932400000000,  0.3527820100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1181113900000000,  0.9071769900000000,  0.0192921900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3818886100000000,  0.4071769900000000,  0.4807078100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3818886100000000,  0.5928230100000000,  0.9807078100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1181113900000000,  0.0928230100000000,  0.5192921900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2195967400000000,  0.9472067600000000,  0.8527820100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0387880000000000,  0.4543067700000000,  0.1520625600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4612120000000000,  0.9543067700000000,  0.3479374400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4612120000000000,  0.0456932300000000,  0.8479374400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0387880000000000,  0.5456932300000000,  0.6520625600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0664616800000000,  0.1028664700000000,  0.3062647300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4335383200000000,  0.6028664700000000,  0.1937352700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4335383200000000,  0.3971335300000000,  0.6937352700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0664616800000000,  0.8971335300000000,  0.8062647300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2804032600000000,  0.5527932400000000,  0.1472179900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3495611100000000,  0.9879162300000000,  0.1076363000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3495611100000000,  0.0120837700000000,  0.6076363000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1504388900000000,  0.5120837700000000,  0.8923637000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1504388900000000,  0.4879162300000000,  0.3923637000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2804032600000000,  0.4472067600000000,  0.6472179900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7195967400000000,  0.5527932400000000,  0.3527820100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6181113900000000,  0.4071769900000000,  0.0192921900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8818886100000000,  0.9071769900000000,  0.4807078100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8818886100000000,  0.0928230100000000,  0.9807078100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6181113900000000,  0.5928230100000000,  0.5192921900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7195967400000000,  0.4472067600000000,  0.8527820100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5387880000000000,  0.9543067700000000,  0.1520625600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9612120000000000,  0.4543067700000000,  0.3479374400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9612120000000000,  0.5456932300000000,  0.8479374400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5387880000000000,  0.0456932300000000,  0.6520625600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5664616800000000,  0.6028664700000000,  0.3062647300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9335383200000000,  0.1028664700000000,  0.1937352700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9335383200000000,  0.8971335300000000,  0.6937352700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5664616800000000,  0.3971335300000000,  0.8062647300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7804032600000000,  0.0527932400000000,  0.1472179900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8495611100000000,  0.4879162300000000,  0.1076363000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8495611100000000,  0.5120837700000000,  0.6076363000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6504388900000000,  0.0120837700000000,  0.8923637000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6504388900000000,  0.9879162300000000,  0.3923637000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7804032600000000,  0.9472067600000000,  0.6472179900000000 ]
  mass: 15.999400
- symbol: Na # 41
  coordinates: [  0.4609938900000000,  0.2389963900000000,  0.0388731200000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.4609938900000000,  0.7610036100000001,  0.5388731200000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.0390061100000000,  0.2610036100000000,  0.9611268800000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.1591163800000000,  0.7322696400000001,  0.2076637000000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.3408836200000000,  0.2322696400000000,  0.2923363000000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.3408836200000000,  0.7677303599999999,  0.7923363000000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.1591163800000000,  0.2677303600000000,  0.7076637000000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.0390061100000000,  0.7389963899999999,  0.4611268800000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.9609938900000000,  0.7389963899999999,  0.0388731200000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.9609938900000000,  0.2610036100000000,  0.5388731200000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.5390061100000000,  0.7610036100000001,  0.9611268800000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.6591163799999999,  0.2322696400000000,  0.2076637000000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.8408836200000001,  0.7322696400000001,  0.2923363000000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.8408836200000001,  0.2677303600000000,  0.7923363000000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.6591163799999999,  0.7677303599999999,  0.7076637000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.5390061100000000,  0.2389963900000000,  0.4611268800000000 ]
  mass: 22.989769
- symbol: P  # 61
  coordinates: [  0.1465499400000000,  0.8020748800000000,  0.9011025800000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.3534500600000000,  0.3020748800000000,  0.5988974200000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.3534500600000000,  0.6979251200000000,  0.0988974200000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.1465499400000000,  0.1979251200000000,  0.4011025800000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.0000000000000000,  0.6946996400000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.0000000000000000,  0.3053003600000000,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.6465499400000000,  0.3020748800000000,  0.9011025800000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.8534500600000000,  0.8020748800000000,  0.5988974200000000 ]
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- symbol: P  # 69
  coordinates: [  0.8534500600000000,  0.1979251200000000,  0.0988974200000000 ]
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- symbol: P  # 70
  coordinates: [  0.6465499400000000,  0.6979251200000000,  0.4011025800000000 ]
  mass: 30.973762
- symbol: P  # 71
  coordinates: [  0.5000000000000000,  0.1946996400000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 72
  coordinates: [  0.5000000000000000,  0.8053003600000000,  0.2500000000000000 ]
  mass: 30.973762
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