Materials id 8878 / Sr(BO2)2 / Pa-3 (205)¶
- Date page updated: 2018-4-17
- Space group type: Pa-3 (205) / -P 2ac 2ab 3
- Number of formula units (Z): 12
- Phonon raw data:
mp-8878-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-8878/
Phonon band structure¶
Phonon DOS¶
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
coordinates: [ 0.8121409300000000, 0.8391537800000000, 0.3864313400000000 ]
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
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mass: 15.999400
- symbol: O # 59
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- symbol: O # 60
coordinates: [ 0.8255889199999999, 0.2585335000000000, 0.3842280900000000 ]
mass: 15.999400
- symbol: O # 61
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mass: 15.999400
- symbol: O # 62
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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 ]
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- symbol: O # 70
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- 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.
