Materials id 13666 / Ti(PS3)2 / Fdd2 (43)

Phonon band structure

../../_images/mp-13666-band.png

Phonon DOS

../../_images/mp-13666-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13666-tprops.png

POSCAR.yaml

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

lattice:
- [     7.7708885299999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.2862237400000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    20.9892841300000015 ] # c
points:
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  mass: 30.973762
- symbol: P  # 2
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- symbol: P  # 3
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  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.8596438800000000,  0.6864656500000000,  0.8125193600000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.6403561200000000,  0.3135343500000000,  0.3125193600000000 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.3903561200000000,  0.9364656500000000,  0.0625193600000000 ]
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- symbol: P  # 7
  coordinates: [  0.6096438800000000,  0.0635343500000000,  0.0625193600000000 ]
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- symbol: P  # 8
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- symbol: P  # 9
  coordinates: [  0.1403561200000000,  0.8135343500000000,  0.3125193600000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.8903561200000000,  0.4364656500000000,  0.0625193600000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.1096438800000000,  0.5635343500000000,  0.0625193600000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.3596438800000000,  0.6864656500000000,  0.3125193600000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.1403561200000000,  0.3135343500000000,  0.8125193600000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.8903561200000000,  0.9364656500000000,  0.5625193600000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.1096438800000000,  0.0635343500000000,  0.5625193600000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.3596438800000000,  0.1864656500000000,  0.8125193600000000 ]
  mass: 30.973762
- symbol: S  # 17
  coordinates: [  0.9859730400000000,  0.7707791800000000,  0.5733294600000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.5140269600000000,  0.7292208200000000,  0.5733294600000000 ]
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  coordinates: [  0.5269564600000000,  0.7744729400000000,  0.7275822100000000 ]
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- symbol: S  # 20
  coordinates: [  0.4730435400000000,  0.2255270600000000,  0.7275822100000000 ]
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  coordinates: [  0.7230435400000000,  0.0244729400000000,  0.9775822100000000 ]
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  coordinates: [  0.7769564600000000,  0.4755270600000000,  0.9775822100000000 ]
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- symbol: S  # 24
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- symbol: S  # 25
  coordinates: [  0.2280362800000000,  0.4637018000000000,  0.6359445700000000 ]
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- symbol: S  # 26
  coordinates: [  0.2719637200000000,  0.0362982000000000,  0.6359445700000000 ]
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- symbol: S  # 27
  coordinates: [  0.7359730400000000,  0.9792208200000000,  0.8233294600000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.7640269600000000,  0.5207791800000000,  0.8233294600000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.9859730400000000,  0.2707791800000000,  0.0733294600000000 ]
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- symbol: S  # 30
  coordinates: [  0.5140269600000000,  0.2292208200000000,  0.0733294600000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5269564600000000,  0.2744729400000000,  0.2275822100000000 ]
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- symbol: S  # 32
  coordinates: [  0.4730435400000000,  0.7255270600000000,  0.2275822100000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7230435400000000,  0.5244729400000000,  0.4775822100000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.7769564600000000,  0.9755270600000000,  0.4775822100000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.0219637200000000,  0.2137018000000000,  0.3859445700000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.4780362800000000,  0.2862982000000000,  0.3859445700000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.2280362800000000,  0.9637018000000001,  0.1359445700000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.2719637200000000,  0.5362981999999999,  0.1359445700000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.7359730400000000,  0.4792208200000000,  0.3233294600000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.7640269600000000,  0.0207791800000000,  0.3233294600000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.4859730400000000,  0.7707791800000000,  0.0733294600000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.0140269600000000,  0.7292208200000000,  0.0733294600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.0269564600000000,  0.7744729400000000,  0.2275822100000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.9730435400000000,  0.2255270600000000,  0.2275822100000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.2230435400000000,  0.0244729400000000,  0.4775822100000000 ]
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- symbol: S  # 46
  coordinates: [  0.2769564600000000,  0.4755270600000000,  0.4775822100000000 ]
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  coordinates: [  0.7280362800000000,  0.4637018000000000,  0.1359445700000000 ]
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- symbol: S  # 50
  coordinates: [  0.7719637200000000,  0.0362982000000000,  0.1359445700000000 ]
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- symbol: S  # 51
  coordinates: [  0.2359730400000000,  0.9792208200000000,  0.3233294600000000 ]
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  coordinates: [  0.2640269600000000,  0.5207791800000000,  0.3233294600000000 ]
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- symbol: S  # 53
  coordinates: [  0.4859730400000000,  0.2707791800000000,  0.5733294600000000 ]
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- symbol: S  # 54
  coordinates: [  0.0140269600000000,  0.2292208200000000,  0.5733294600000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.0269564600000000,  0.2744729400000000,  0.7275822100000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.9730435400000000,  0.7255270600000000,  0.7275822100000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.2230435400000000,  0.5244729400000000,  0.9775822100000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.2769564600000000,  0.9755270600000000,  0.9775822100000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.5219637200000000,  0.2137018000000000,  0.8859445700000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.9780362800000000,  0.2862982000000000,  0.8859445700000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.7280362800000000,  0.9637018000000001,  0.6359445700000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.7719637200000000,  0.5362981999999999,  0.6359445700000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.2359730400000000,  0.4792208200000000,  0.8233294600000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.2640269600000000,  0.0207791800000000,  0.8233294600000000 ]
  mass: 32.065000
- symbol: Ti # 65
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.6487488000000000 ]
  mass: 47.867000
- symbol: Ti # 66
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8987488000000000 ]
  mass: 47.867000
- symbol: Ti # 67
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.1487488000000000 ]
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- symbol: Ti # 68
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3987488000000000 ]
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- symbol: Ti # 69
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.1487488000000000 ]
  mass: 47.867000
- symbol: Ti # 70
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3987488000000000 ]
  mass: 47.867000
- symbol: Ti # 71
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.6487488000000000 ]
  mass: 47.867000
- symbol: Ti # 72
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8987488000000000 ]
  mass: 47.867000
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