Materials id 6175 / BaLi2P2O7 / C2/c (15)¶
- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 8
- Phonon raw data:
mp-6175-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-6175/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.0735860800000001, 0.0000000000000000, -0.0047892000000000 ] # a
- [ 0.0000000000000000, 12.1063568499999992, 0.0000000000000000 ] # b
- [ -0.1680327500000000, 0.0000000000000000, 13.8375596600000002 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.5000000000000000, 0.2661907900000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.5000000000000000, 0.7338092100000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.5000000000000000, 0.7319688100000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.5000000000000000, 0.2680311900000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.4632373100000000, 0.2666036400000000, 0.4903671400000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.5367626900000000, 0.2666036400000000, 0.0096328600000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.5367626900000000, 0.7333963600000000, 0.5096328600000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.4632373100000000, 0.7333963600000000, 0.9903671400000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.0000000000000000, 0.7661907900000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.0000000000000000, 0.2338092100000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.0000000000000000, 0.2319688100000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.0000000000000000, 0.7680311900000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.9632373100000000, 0.7666036400000000, 0.4903671400000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.0367626900000000, 0.7666036400000000, 0.0096328600000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.0367626900000000, 0.2333963600000000, 0.5096328600000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.9632373100000000, 0.2333963600000000, 0.9903671400000000 ]
mass: 6.941000
- symbol: O # 17
coordinates: [ 0.1200770100000000, 0.8870424900000000, 0.4359083800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8799229900000000, 0.8870424900000000, 0.0640916200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8799229900000000, 0.1129575100000000, 0.5640916200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1200770100000000, 0.1129575100000000, 0.9359083800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1717981700000000, 0.8902307200000000, 0.8007519900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8282018300000000, 0.8902307200000000, 0.6992480100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8282018300000000, 0.1097692800000000, 0.1992480100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1717981700000000, 0.1097692800000000, 0.3007519900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2406773100000000, 0.8741809300000000, 0.9803913300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7593226900000000, 0.8741809300000000, 0.5196086700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7593226900000000, 0.1258190700000000, 0.0196086700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.2406773100000000, 0.1258190700000000, 0.4803913300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4984975500000000, 0.8252131000000000, 0.8651033800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5015024500000000, 0.8252131000000000, 0.6348966200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5015024500000000, 0.1747869000000000, 0.1348966200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4984975500000000, 0.1747869000000000, 0.3651033800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4131054400000000, 0.0204817500000000, 0.8785422899999999 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5868945600000000, 0.0204817500000000, 0.6214577100000001 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5868945600000000, 0.9795182500000000, 0.1214577100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4131054400000000, 0.9795182500000000, 0.3785422900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4127203700000000, 0.2281934600000000, 0.8882011900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5872796300000001, 0.2281934600000000, 0.6117988100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.5872796300000001, 0.7718065400000000, 0.1117988100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.4127203700000000, 0.7718065400000000, 0.3882011900000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2180307700000000, 0.1352790700000000, 0.7589820200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7819692300000000, 0.1352790700000000, 0.7410179800000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.7819692300000000, 0.8647209300000001, 0.2410179800000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.2180307700000000, 0.8647209300000001, 0.2589820200000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.6200770100000000, 0.3870424900000000, 0.4359083800000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3799229900000000, 0.3870424900000000, 0.0640916200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.3799229900000000, 0.6129575100000000, 0.5640916200000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.6200770100000000, 0.6129575100000000, 0.9359083800000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.6717981700000000, 0.3902307200000000, 0.8007519900000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.3282018300000000, 0.3902307200000000, 0.6992480100000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.3282018300000000, 0.6097692800000000, 0.1992480100000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.6717981700000000, 0.6097692800000000, 0.3007519900000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.7406773100000000, 0.3741809300000000, 0.9803913300000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.2593226900000000, 0.3741809300000000, 0.5196086700000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.2593226900000000, 0.6258190700000000, 0.0196086700000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.7406773100000000, 0.6258190700000000, 0.4803913300000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.9984975500000000, 0.3252131000000000, 0.8651033800000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.0015024500000000, 0.3252131000000000, 0.6348966200000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.0015024500000000, 0.6747869000000000, 0.1348966200000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.9984975500000000, 0.6747869000000000, 0.3651033800000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.9131054400000000, 0.5204817500000000, 0.8785422899999999 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.0868945600000000, 0.5204817500000000, 0.6214577100000001 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.0868945600000000, 0.4795182500000000, 0.1214577100000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.9131054400000000, 0.4795182500000000, 0.3785422900000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.9127203699999999, 0.7281934600000000, 0.8882011900000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.0872796300000000, 0.7281934600000000, 0.6117988100000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.0872796300000000, 0.2718065400000000, 0.1117988100000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.9127203699999999, 0.2718065400000000, 0.3882011900000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.7180307700000000, 0.6352790699999999, 0.7589820200000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.2819692300000000, 0.6352790699999999, 0.7410179800000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.2819692300000000, 0.3647209300000000, 0.2410179800000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.7180307700000000, 0.3647209300000000, 0.2589820200000000 ]
mass: 15.999400
- symbol: P # 73
coordinates: [ 0.2809782500000000, 0.8680368700000000, 0.3648379000000000 ]
mass: 30.973762
- symbol: P # 74
coordinates: [ 0.7190217500000000, 0.8680368700000000, 0.1351621000000000 ]
mass: 30.973762
- symbol: P # 75
coordinates: [ 0.7190217500000000, 0.1319631300000000, 0.6351621000000000 ]
mass: 30.973762
- symbol: P # 76
coordinates: [ 0.2809782500000000, 0.1319631300000000, 0.8648379000000000 ]
mass: 30.973762
- symbol: P # 77
coordinates: [ 0.3221446700000000, 0.1045593700000000, 0.3805982900000000 ]
mass: 30.973762
- symbol: P # 78
coordinates: [ 0.6778553300000000, 0.1045593700000000, 0.1194017100000000 ]
mass: 30.973762
- symbol: P # 79
coordinates: [ 0.6778553300000000, 0.8954406300000000, 0.6194017100000000 ]
mass: 30.973762
- symbol: P # 80
coordinates: [ 0.3221446700000000, 0.8954406300000000, 0.8805982900000000 ]
mass: 30.973762
- symbol: P # 81
coordinates: [ 0.7809782500000000, 0.3680368700000000, 0.3648379000000000 ]
mass: 30.973762
- symbol: P # 82
coordinates: [ 0.2190217500000000, 0.3680368700000000, 0.1351621000000000 ]
mass: 30.973762
- symbol: P # 83
coordinates: [ 0.2190217500000000, 0.6319631300000000, 0.6351621000000000 ]
mass: 30.973762
- symbol: P # 84
coordinates: [ 0.7809782500000000, 0.6319631300000000, 0.8648379000000000 ]
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- symbol: P # 85
coordinates: [ 0.8221446700000000, 0.6045593700000000, 0.3805982900000000 ]
mass: 30.973762
- symbol: P # 86
coordinates: [ 0.1778553300000000, 0.6045593700000000, 0.1194017100000000 ]
mass: 30.973762
- symbol: P # 87
coordinates: [ 0.1778553300000000, 0.3954406300000000, 0.6194017100000000 ]
mass: 30.973762
- symbol: P # 88
coordinates: [ 0.8221446700000000, 0.3954406300000000, 0.8805982900000000 ]
mass: 30.973762
- symbol: Ba # 89
coordinates: [ 0.8173230900000000, 0.0274795500000000, 0.3792565700000000 ]
mass: 137.327000
- symbol: Ba # 90
coordinates: [ 0.1826769100000000, 0.0274795500000000, 0.1207434300000000 ]
mass: 137.327000
- symbol: Ba # 91
coordinates: [ 0.1826769100000000, 0.9725204500000000, 0.6207434300000000 ]
mass: 137.327000
- symbol: Ba # 92
coordinates: [ 0.8173230900000000, 0.9725204500000000, 0.8792565700000000 ]
mass: 137.327000
- symbol: Ba # 93
coordinates: [ 0.3173230900000000, 0.5274795500000000, 0.3792565700000000 ]
mass: 137.327000
- symbol: Ba # 94
coordinates: [ 0.6826769100000000, 0.5274795500000000, 0.1207434300000000 ]
mass: 137.327000
- symbol: Ba # 95
coordinates: [ 0.6826769100000000, 0.4725204500000000, 0.6207434300000000 ]
mass: 137.327000
- symbol: Ba # 96
coordinates: [ 0.3173230900000000, 0.4725204500000000, 0.8792565700000000 ]
mass: 137.327000
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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
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.
