Materials id 559608 / K3NdSi7O17 / P-3 (147)¶
- Date page updated: 2018-4-17
- Space group type: P-3 (147) / -P 3
- Number of formula units (Z): 4
- Phonon raw data:
mp-559608-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-559608/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 16.2023864599999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -8.1011932200000007, 14.0316782700000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.2176230099999996 ] # c
points:
- symbol: K # 1
coordinates: [ 0.0957300800000000, 0.4617816800000000, 0.4665688800000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.9966847200000000, 0.2393150800000000, 0.1205328600000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.0033152800000000, 0.7606849200000000, 0.8794671400000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.4617816800000000, 0.3660516100000000, 0.5334311200000000 ]
mass: 39.098300
- symbol: K # 5
coordinates: [ 0.7573696300000000, 0.9966847200000000, 0.8794671400000000 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.2426303700000000, 0.0033152800000000, 0.1205328600000000 ]
mass: 39.098300
- symbol: K # 7
coordinates: [ 0.7606849200000000, 0.7573696300000000, 0.1205328600000000 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.5382183200000000, 0.6339483900000000, 0.4665688800000000 ]
mass: 39.098300
- symbol: K # 9
coordinates: [ 0.9042699199999999, 0.5382183200000000, 0.5334311200000000 ]
mass: 39.098300
- symbol: K # 10
coordinates: [ 0.3660516100000000, 0.9042699199999999, 0.4665688800000000 ]
mass: 39.098300
- symbol: K # 11
coordinates: [ 0.6339483900000000, 0.0957300800000000, 0.5334311200000000 ]
mass: 39.098300
- symbol: K # 12
coordinates: [ 0.2393150800000000, 0.2426303700000000, 0.8794671400000000 ]
mass: 39.098300
- symbol: Nd # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Nd # 14
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Nd # 15
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Nd # 16
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 144.242000
- symbol: Si # 17
coordinates: [ 0.0931788900000000, 0.7125675600000000, 0.3010097200000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.7912233200000000, 0.5396669500000000, 0.9793165900000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.5396669500000000, 0.7484436500000000, 0.0206834100000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.2874324400000000, 0.3806113400000000, 0.3010097200000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.3806113400000000, 0.0931788900000000, 0.6989902800000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.2515563500000000, 0.7912233200000000, 0.0206834100000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.4740790700000000, 0.1671465700000000, 0.3252973300000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.5259209300000000, 0.8328534300000000, 0.6747026699999999 ]
mass: 28.085500
- symbol: Si # 25
coordinates: [ 0.8435076800000000, 0.8362986500000000, 0.6222654100000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.4603330500000000, 0.2515563500000000, 0.9793165900000000 ]
mass: 28.085500
- symbol: Si # 27
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1329444800000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.1671465700000000, 0.6930674999999999, 0.6747026699999999 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.6193886600000000, 0.9068211100000000, 0.3010097200000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4217635600000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.1637013500000000, 0.0072090200000000, 0.6222654100000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.0072090200000000, 0.8435076800000000, 0.3777345900000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.3069325000000000, 0.4740790700000000, 0.6747026699999999 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.8362986500000000, 0.9927909800000000, 0.3777345900000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.7484436500000000, 0.2087766800000000, 0.9793165900000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5782364400000000 ]
mass: 28.085500
- symbol: Si # 37
coordinates: [ 0.6930674999999999, 0.5259209300000000, 0.3252973300000000 ]
mass: 28.085500
- symbol: Si # 38
coordinates: [ 0.8328534300000000, 0.3069325000000000, 0.3252973300000000 ]
mass: 28.085500
- symbol: Si # 39
coordinates: [ 0.2087766800000000, 0.4603330500000000, 0.0206834100000000 ]
mass: 28.085500
- symbol: Si # 40
coordinates: [ 0.7125675600000000, 0.6193886600000000, 0.6989902800000000 ]
mass: 28.085500
- symbol: Si # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8670555200000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.9068211100000000, 0.2874324400000000, 0.6989902800000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.9927909800000000, 0.1564923200000000, 0.6222654100000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.1564923200000000, 0.1637013500000000, 0.3777345900000000 ]
mass: 28.085500
- symbol: O # 45
coordinates: [ 0.7730245400000000, 0.3644570700000000, 0.3501024500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8447445000000000, 0.2184568300000000, 0.8751313200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.4085674700000000, 0.7730245400000000, 0.6498975500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.8186563500000000, 0.8887431900000000, 0.4530300900000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.7299323400000000, 0.9825048400000000, 0.3620948700000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6920721600000000, 0.4387550700000000, 0.9366610500000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.1151163400000000, 0.4595872700000000, 0.0842491100000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.1703041400000000, 0.7404280700000000, 0.4711538300000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.2525724900000000, 0.2700676600000000, 0.3620948700000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.1112568100000000, 0.9299131500000000, 0.4530300900000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.5404127300000000, 0.6555290700000000, 0.0842491100000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.3079278400000000, 0.5612449300000000, 0.0633389500000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.7815431700000000, 0.6262876700000000, 0.8751313200000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.0219130600000000, 0.1312032400000000, 0.8173305500000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.6222579300000000, 0.5563364700000000, 0.2383593100000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.7466829100000000, 0.3079278400000000, 0.9366610500000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.2306720000000000, 0.7901776000000000, 0.7979400000000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.7693280000000000, 0.2098224000000000, 0.2020600000000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.1813436500000000, 0.1112568100000000, 0.5469699099999999 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.1092901700000000, 0.9780869400000000, 0.8173305500000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.5595056000000000, 0.7693280000000000, 0.7979400000000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.3984264400000000, 0.4372316400000000, 0.2561555700000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.9825048400000000, 0.2525724900000000, 0.6379051300000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.0700868500000000, 0.1813436500000000, 0.4530300900000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.9340785400000000, 0.3777420700000000, 0.2383593100000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.4404944000000000, 0.2306720000000000, 0.2020600000000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.8848836600000000, 0.5404127300000000, 0.9157508900000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.6355429300000000, 0.4085674700000000, 0.3501024500000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.9780869400000000, 0.8687967599999999, 0.1826694500000000 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.4298760800000000, 0.1703041400000000, 0.5288461700000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.9611947900000000, 0.3984264400000000, 0.7438444300000000 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.4387550700000000, 0.7466829100000000, 0.0633389500000000 ]
mass: 15.999400
- symbol: O # 77
coordinates: [ 0.6555290700000000, 0.1151163400000000, 0.9157508900000000 ]
mass: 15.999400
- symbol: O # 78
coordinates: [ 0.8296958600000000, 0.2595719300000000, 0.5288461700000000 ]
mass: 15.999400
- symbol: O # 79
coordinates: [ 0.3644570700000000, 0.5914325300000000, 0.6498975500000000 ]
mass: 15.999400
- symbol: O # 80
coordinates: [ 0.7404280700000000, 0.5701239200000000, 0.5288461700000000 ]
mass: 15.999400
- symbol: O # 81
coordinates: [ 0.3777420700000000, 0.4436635300000000, 0.7616406900000000 ]
mass: 15.999400
- symbol: O # 82
coordinates: [ 0.6015735600000000, 0.5627683600000000, 0.7438444300000000 ]
mass: 15.999400
- symbol: O # 83
coordinates: [ 0.2098224000000000, 0.4404944000000000, 0.7979400000000000 ]
mass: 15.999400
- symbol: O # 84
coordinates: [ 0.0659214600000000, 0.6222579300000000, 0.7616406900000000 ]
mass: 15.999400
- symbol: O # 85
coordinates: [ 0.6262876700000000, 0.8447445000000000, 0.1248686800000000 ]
mass: 15.999400
- symbol: O # 86
coordinates: [ 0.8887431900000000, 0.0700868500000000, 0.5469699099999999 ]
mass: 15.999400
- symbol: O # 87
coordinates: [ 0.2595719300000000, 0.4298760800000000, 0.4711538300000000 ]
mass: 15.999400
- symbol: O # 88
coordinates: [ 0.5914325300000000, 0.2269754600000000, 0.3501024500000000 ]
mass: 15.999400
- symbol: O # 89
coordinates: [ 0.1312032400000000, 0.1092901700000000, 0.1826694500000000 ]
mass: 15.999400
- symbol: O # 90
coordinates: [ 0.3444709300000000, 0.8848836600000000, 0.0842491100000000 ]
mass: 15.999400
- symbol: O # 91
coordinates: [ 0.5701239200000000, 0.8296958600000000, 0.4711538300000000 ]
mass: 15.999400
- symbol: O # 92
coordinates: [ 0.5627683600000000, 0.9611947900000000, 0.2561555700000000 ]
mass: 15.999400
- symbol: O # 93
coordinates: [ 0.8687967599999999, 0.8907098300000000, 0.8173305500000000 ]
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- symbol: O # 94
coordinates: [ 0.4595872700000000, 0.3444709300000000, 0.9157508900000000 ]
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- symbol: O # 95
coordinates: [ 0.0174951600000000, 0.7474275100000000, 0.3620948700000000 ]
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- symbol: O # 96
coordinates: [ 0.7901776000000000, 0.5595056000000000, 0.2020600000000000 ]
mass: 15.999400
- symbol: O # 97
coordinates: [ 0.5563364700000000, 0.9340785400000000, 0.7616406900000000 ]
mass: 15.999400
- symbol: O # 98
coordinates: [ 0.2533170900000000, 0.6920721600000000, 0.0633389500000000 ]
mass: 15.999400
- symbol: O # 99
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3559640400000000 ]
mass: 15.999400
- symbol: O # 100
coordinates: [ 0.2269754600000000, 0.6355429300000000, 0.6498975500000000 ]
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- symbol: O # 101
coordinates: [ 0.2184568300000000, 0.3737123300000000, 0.1248686800000000 ]
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- symbol: O # 102
coordinates: [ 0.3737123300000000, 0.1552555000000000, 0.8751313200000000 ]
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- symbol: O # 103
coordinates: [ 0.8907098300000000, 0.0219130600000000, 0.1826694500000000 ]
mass: 15.999400
- symbol: O # 104
coordinates: [ 0.0388052100000000, 0.6015735600000000, 0.2561555700000000 ]
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- symbol: O # 105
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6440359600000000 ]
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- symbol: O # 106
coordinates: [ 0.4436635300000000, 0.0659214600000000, 0.2383593100000000 ]
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- symbol: O # 107
coordinates: [ 0.1552555000000000, 0.7815431700000000, 0.1248686800000000 ]
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- symbol: O # 108
coordinates: [ 0.5612449300000000, 0.2533170900000000, 0.9366610500000000 ]
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- symbol: O # 109
coordinates: [ 0.7474275100000000, 0.7299323400000000, 0.6379051300000000 ]
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- symbol: O # 110
coordinates: [ 0.9299131500000000, 0.8186563500000000, 0.5469699099999999 ]
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- symbol: O # 111
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- symbol: O # 112
coordinates: [ 0.2700676600000000, 0.0174951600000000, 0.6379051300000000 ]
mass: 15.999400
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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
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.
