Materials id 8878 / Sr(BO2)2 / Pa-3 (205)

Phonon band structure

../../_images/mp-8878-band.png

Phonon DOS

../../_images/mp-8878-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8878-tprops.png

POSCAR.yaml

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

lattice:
- [     9.2176075199999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.2176075199999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.2176075199999996 ] # c
points:
- symbol: B  # 1
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  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.6135686600000000,  0.1878590700000000,  0.1608462200000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.1135686600000000,  0.3121409300000000,  0.8391537800000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.3864313400000000,  0.6878590700000000,  0.3391537800000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.3121409300000000,  0.8391537800000000,  0.1135686600000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.3391537800000000,  0.3864313400000000,  0.6878590700000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.8391537800000000,  0.1135686600000000,  0.3121409300000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.1878590700000000,  0.1608462200000000,  0.6135686600000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.1608462200000000,  0.6135686600000000,  0.1878590700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.6878590700000000,  0.3391537800000000,  0.3864313400000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.8121409300000000,  0.6608462200000000,  0.8864313400000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.6608462200000000,  0.8864313400000000,  0.8121409300000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.1135686600000000,  0.1878590700000000,  0.3391537800000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.3391537800000000,  0.1135686600000000,  0.1878590700000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.1878590700000000,  0.3391537800000000,  0.1135686600000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.3121409300000000,  0.6608462200000000,  0.6135686600000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.8391537800000000,  0.3864313400000000,  0.8121409300000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.8864313400000000,  0.8121409300000000,  0.6608462200000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.1608462200000000,  0.8864313400000000,  0.6878590700000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.6608462200000000,  0.6135686600000000,  0.3121409300000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.6878590700000000,  0.1608462200000000,  0.8864313400000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.6135686600000000,  0.3121409300000000,  0.6608462200000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.8864313400000000,  0.6878590700000000,  0.1608462200000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.3864313400000000,  0.8121409300000000,  0.8391537800000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.5927174400000000,  0.2808312900000000,  0.5031197600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9072825600000000,  0.7191687100000000,  0.0031197600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0031197600000000,  0.9072825600000000,  0.7191687100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7191687100000000,  0.0031197600000000,  0.9072825600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7808312900000000,  0.9968802400000000,  0.4072825600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5031197600000000,  0.5927174400000000,  0.2808312900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2808312900000000,  0.5031197600000000,  0.5927174400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4968802400000000,  0.0927174400000000,  0.2191687100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9968802400000000,  0.4072825600000000,  0.7808312900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2191687100000000,  0.4968802400000000,  0.0927174400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4072825600000000,  0.7808312900000000,  0.9968802400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0927174400000000,  0.2191687100000000,  0.4968802400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3255889200000000,  0.2585335000000000,  0.1157719100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1157719100000000,  0.3255889200000000,  0.2585335000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2585335000000000,  0.1157719100000000,  0.3255889200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2414665000000000,  0.8842280900000000,  0.8255889199999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6157719100000000,  0.1744110800000000,  0.7414665000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7414665000000000,  0.6157719100000000,  0.1744110800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3842280900000000,  0.6744110800000001,  0.7585335000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8842280900000000,  0.8255889199999999,  0.2414665000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7585335000000000,  0.3842280900000000,  0.6744110800000001 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8255889199999999,  0.2414665000000000,  0.8842280900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6744110800000001,  0.7585335000000000,  0.3842280900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1744110800000000,  0.7414665000000000,  0.6157719100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6744110800000001,  0.7414665000000000,  0.8842280900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8842280900000000,  0.6744110800000001,  0.7414665000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7414665000000000,  0.8842280900000000,  0.6744110800000001 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7585335000000000,  0.1157719100000000,  0.1744110800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3842280900000000,  0.8255889199999999,  0.2585335000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2585335000000000,  0.3842280900000000,  0.8255889199999999 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6157719100000000,  0.3255889200000000,  0.2414665000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1157719100000000,  0.1744110800000000,  0.7585335000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2414665000000000,  0.6157719100000000,  0.3255889200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1744110800000000,  0.7585335000000000,  0.1157719100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3255889200000000,  0.2414665000000000,  0.6157719100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8255889199999999,  0.2585335000000000,  0.3842280900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0927174400000000,  0.2808312900000000,  0.9968802400000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9968802400000000,  0.0927174400000000,  0.2808312900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2808312900000000,  0.9968802400000000,  0.0927174400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.4072825600000000,  0.7191687100000000,  0.4968802400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.4968802400000000,  0.4072825600000000,  0.7191687100000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.7191687100000000,  0.4968802400000000,  0.4072825600000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5031197600000000,  0.9072825600000000,  0.7808312900000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.0031197600000000,  0.5927174400000000,  0.2191687100000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.7808312900000000,  0.5031197600000000,  0.9072825600000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5927174400000000,  0.2191687100000000,  0.0031197600000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.9072825600000000,  0.7808312900000000,  0.5031197600000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2191687100000000,  0.0031197600000000,  0.5927174400000000 ]
  mass: 15.999400
- symbol: Sr # 73
  coordinates: [  0.3706995200000000,  0.1293004800000000,  0.8706995199999999 ]
  mass: 87.620000
- symbol: Sr # 74
  coordinates: [  0.1293004800000000,  0.8706995199999999,  0.3706995200000000 ]
  mass: 87.620000
- symbol: Sr # 75
  coordinates: [  0.8706995199999999,  0.3706995200000000,  0.1293004800000000 ]
  mass: 87.620000
- symbol: Sr # 76
  coordinates: [  0.6293004800000001,  0.6293004800000001,  0.6293004800000001 ]
  mass: 87.620000
- symbol: Sr # 77
  coordinates: [  0.6293004800000001,  0.8706995199999999,  0.1293004800000000 ]
  mass: 87.620000
- symbol: Sr # 78
  coordinates: [  0.8706995199999999,  0.1293004800000000,  0.6293004800000001 ]
  mass: 87.620000
- symbol: Sr # 79
  coordinates: [  0.1293004800000000,  0.6293004800000001,  0.8706995199999999 ]
  mass: 87.620000
- symbol: Sr # 80
  coordinates: [  0.3706995200000000,  0.3706995200000000,  0.3706995200000000 ]
  mass: 87.620000
- symbol: Sr # 81
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 82
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 83
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 84
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84

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