Materials id 3765 / Sr(PO3)2 / bdt

Phonon band structure

../../_images/mp-3765-band.png

Phonon DOS

../../_images/mp-3765-dos.png

Thermal properties at constant volume

../../_images/mp-3765-tprops.png

POSCAR.yaml

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

lattice:
- [     7.1989766599999996,     0.0000000000000000,     0.0007808400000000 ] # a
- [     0.0000000000000000,     7.9588213899999998,     0.0000000000000000 ] # b
- [    -0.1676785000000000,     0.0000000000000000,    17.4465675500000010 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7392259799999999,  0.6618757700000000,  0.1147638100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2607740200000000,  0.1618757700000000,  0.3852361900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2607740200000000,  0.3381242300000000,  0.8852361900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7392259799999999,  0.8381242300000000,  0.6147638100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9137164600000000,  0.4360421600000000,  0.1896390800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0862835400000000,  0.9360421600000000,  0.3103609200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0862835400000000,  0.5639578400000000,  0.8103609200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9137164600000000,  0.0639578400000000,  0.6896390800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5675924200000000,  0.4410912600000000,  0.1935146800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4324075800000000,  0.9410912600000000,  0.3064853200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4324075800000000,  0.5589087400000000,  0.8064853200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5675924200000000,  0.0589087400000000,  0.6935146800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9145505700000000,  0.6606290400000000,  0.4641879300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0854494300000000,  0.1606290400000000,  0.0358120700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0854494300000000,  0.3393709600000000,  0.5358120700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9145505700000000,  0.8393709600000000,  0.9641879300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2694444600000000,  0.0894524200000000,  0.1555094800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6766967900000000,  0.0522879400000000,  0.0940684500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7305555400000000,  0.5894524200000000,  0.3444905200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2694444600000000,  0.4105475800000000,  0.6555094800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7364274000000000,  0.3650395900000000,  0.0696275200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2635726000000000,  0.8650395900000000,  0.4303724800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2635726000000000,  0.6349604100000000,  0.9303724799999999 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7364274000000000,  0.1349604100000000,  0.5696275200000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1611105400000000,  0.8291232300000000,  0.6813332700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8388894600000000,  0.3291232300000000,  0.8186667300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8388894600000000,  0.1708767700000000,  0.3186667300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1611105400000000,  0.6708767700000000,  0.1813332700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1990786900000000,  0.0924984200000000,  0.7663595400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8009213100000000,  0.5924984200000000,  0.7336404600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8009213100000000,  0.9075015800000000,  0.2336404600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1990786900000000,  0.4075015800000000,  0.2663595400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2079383000000000,  0.1027504200000000,  0.6182551400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7920617000000000,  0.6027504200000000,  0.8817448600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7920617000000000,  0.8972495800000000,  0.3817448600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2079383000000000,  0.3972495800000000,  0.1182551400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6917485799999999,  0.3220139200000000,  0.4574472100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3082514200000000,  0.8220139200000000,  0.0425527900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3082514200000000,  0.6779860800000000,  0.5425527900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6917485799999999,  0.1779860800000000,  0.9574472100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4225385200000000,  0.2588420500000000,  0.5404264700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5774614800000000,  0.7588420500000000,  0.9595735300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5774614800000000,  0.7411579500000000,  0.4595735300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4225385200000000,  0.2411579500000000,  0.0404264700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6766967900000000,  0.4477120600000000,  0.5940684500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3233032100000000,  0.9477120600000000,  0.9059315500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3233032100000000,  0.5522879400000000,  0.4059315500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7305555400000000,  0.9105475800000000,  0.8444905200000000 ]
  mass: 15.999400
- symbol: P  # 49
  coordinates: [  0.2406665500000000,  0.2090128600000000,  0.0897240400000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.7593334500000000,  0.7090128600000000,  0.4102759600000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.7593334500000000,  0.7909871400000000,  0.9102759600000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.2406665500000000,  0.2909871400000000,  0.5897240400000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.6391015100000000,  0.1951668600000000,  0.0398789000000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.3608984900000000,  0.6951668600000001,  0.4601211000000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.3608984900000000,  0.8048331399999999,  0.9601210999999999 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.6391015100000000,  0.3048331400000000,  0.5398789000000001 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.1302230100000000,  0.4863811800000000,  0.1937413200000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.8697769900000000,  0.9863811800000000,  0.3062586800000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.8697769900000000,  0.5136188200000000,  0.8062586800000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.1302230100000000,  0.0136188200000000,  0.6937413200000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.7280860400000000,  0.4843689300000000,  0.1435140200000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.2719139600000000,  0.9843689300000000,  0.3564859800000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.2719139600000000,  0.5156310700000000,  0.8564859800000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.7280860400000000,  0.0156310700000000,  0.6435140200000000 ]
  mass: 30.973762
- symbol: Sr # 65
  coordinates: [  0.5172942300000000,  0.3423687300000000,  0.3266967200000000 ]
  mass: 87.620000
- symbol: Sr # 66
  coordinates: [  0.4827057700000000,  0.8423687300000000,  0.1733032800000000 ]
  mass: 87.620000
- symbol: Sr # 67
  coordinates: [  0.4827057700000000,  0.6576312700000000,  0.6733032799999999 ]
  mass: 87.620000
- symbol: Sr # 68
  coordinates: [  0.5172942300000000,  0.1576312700000000,  0.8266967200000001 ]
  mass: 87.620000
- symbol: Sr # 69
  coordinates: [  0.9816085400000000,  0.8834298500000000,  0.1033234400000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.0183914600000000,  0.3834298500000000,  0.3966765600000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.0183914600000000,  0.1165701500000000,  0.8966765600000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.9816085400000000,  0.6165701500000000,  0.6033234400000000 ]
  mass: 87.620000
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