R3 (146)¶

Date page updated: 2018-4-17
Space group type: R3 (146) / R 3
Number of formula units (Z): 18
Phonon raw data: mp-17056-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-17056/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    13.6754370000000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.8377185000000003,    11.8432758400000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0932989499999994 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.8735571200000000,  0.3469496900000000,  0.9159729800000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3540621400000000,  0.4744322000000000,  0.7523195400000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5255678000000000,  0.8796299400000001,  0.7523195400000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.1203700600000000,  0.6459378600000000,  0.7523195400000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.6530503100000000,  0.5266074400000000,  0.9159729800000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.4733925600000000,  0.1264428800000000,  0.9159729800000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.5402237900000000,  0.6802830200000000,  0.2493063100000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.0207288100000000,  0.8077655300000000,  0.0856528700000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.1922344700000000,  0.2129632800000000,  0.0856528700000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.7870367200000000,  0.9792711900000000,  0.0856528700000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.3197169800000000,  0.8599407700000000,  0.2493063100000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.1400592300000000,  0.4597762100000000,  0.2493063100000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.2068904500000000,  0.0136163600000000,  0.5826396400000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.6873954700000000,  0.1410988600000000,  0.4189862000000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.8589011400000000,  0.5462966100000000,  0.4189862000000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.4537033900000000,  0.3126045300000000,  0.4189862000000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.9863836400000000,  0.1932741100000000,  0.5826396400000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.8067258899999999,  0.7931095500000001,  0.5826396400000000 ]
  mass: 6.941000
- symbol: O  # 19
  coordinates: [  0.8802677400000000,  0.4399580700000000,  0.7515659000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4601524700000000,  0.2582997000000000,  0.8926060600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7981472300000000,  0.5398475300000000,  0.8926060600000000 ]
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- symbol: O  # 22
  coordinates: [  0.2049326200000000,  0.0761723700000000,  0.0546301700000000 ]
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- symbol: O  # 23
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  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8712397500000000,  0.7950673800000000,  0.0546301700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4411337000000000,  0.5561502699999999,  0.5844901400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4438497300000000,  0.8849834200000000,  0.5844901400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1150165800000000,  0.5588663000000000,  0.5844901400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7417003000000000,  0.2018527700000000,  0.8926060600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5596903400000000,  0.1197322600000000,  0.7515659000000000 ]
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- symbol: O  # 30
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- symbol: O  # 31
  coordinates: [  0.4588866300000000,  0.2543584800000000,  0.6131724400000000 ]
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- symbol: O  # 32
  coordinates: [  0.7954718700000000,  0.5411133700000000,  0.6131724400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7456415199999999,  0.2045281300000000,  0.6131724400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8704008100000000,  0.4050641700000000,  0.1087228900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5346633600000000,  0.1295991900000000,  0.1087228900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5949358300000001,  0.4653366400000000,  0.1087228900000000 ]
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- symbol: O  # 37
  coordinates: [  0.9944552700000000,  0.3140471300000000,  0.9179240600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3195918600000000,  0.0055447300000000,  0.9179240600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6859528700000000,  0.6804081400000001,  0.9179240600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3494823100000000,  0.3312197000000000,  0.7491338200000000 ]
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- symbol: O  # 41
  coordinates: [  0.9817373700000001,  0.6505176900000000,  0.7491338200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6687803000000000,  0.0182626300000000,  0.7491338200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5469344100000000,  0.7732914100000000,  0.0848992400000000 ]
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- symbol: O  # 44
  coordinates: [  0.1268191300000000,  0.5916330300000000,  0.2259394000000000 ]
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- symbol: O  # 45
  coordinates: [  0.4648139000000000,  0.8731808700000000,  0.2259394000000000 ]
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- symbol: O  # 46
  coordinates: [  0.8715992900000000,  0.4095057000000000,  0.3879635000000000 ]
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- symbol: O  # 47
  coordinates: [  0.5904943000000000,  0.4620935800000000,  0.3879635000000000 ]
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- symbol: O  # 48
  coordinates: [  0.5379064200000000,  0.1284007100000000,  0.3879635000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1078003700000000,  0.8894836000000000,  0.9178234700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1105164000000000,  0.2183167500000000,  0.9178234700000000 ]
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- symbol: O  # 51
  coordinates: [  0.7816832500000001,  0.8921996300000000,  0.9178234700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4083669700000000,  0.5351861000000000,  0.2259394000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2263570000000000,  0.4530655900000000,  0.0848992400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2267085900000000,  0.7736430000000000,  0.0848992400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1255532900000000,  0.5876918200000000,  0.9465057800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4621385300000000,  0.8744467100000000,  0.9465057800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4123081800000000,  0.5378614700000000,  0.9465057800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5370674800000000,  0.7383975100000000,  0.4420562300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2013300300000000,  0.4629325200000000,  0.4420562300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2616024900000000,  0.7986699700000000,  0.4420562300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6611219400000000,  0.6473804700000000,  0.2512574000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9862585200000000,  0.3388780600000000,  0.2512574000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3526195300000000,  0.0137414800000000,  0.2512574000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0161489700000000,  0.6645530300000000,  0.0824671500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6484040400000000,  0.9838510300000000,  0.0824671500000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3354469700000000,  0.3515959600000000,  0.0824671500000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.2136010800000000,  0.1066247400000000,  0.4182325700000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7934858000000000,  0.9249663700000000,  0.5592727300000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.1314805700000000,  0.2065142000000000,  0.5592727300000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5382659500000000,  0.7428390300000000,  0.7212968400000001 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2571609700000000,  0.7954269200000000,  0.7212968400000001 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2045730800000000,  0.4617340500000000,  0.7212968400000001 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.7744670299999999,  0.2228169400000000,  0.2511568000000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.7771830600000000,  0.5516500900000000,  0.2511568000000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.4483499100000000,  0.2255329700000000,  0.2511568000000000 ]
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- symbol: O  # 76
  coordinates: [  0.0750336300000000,  0.8685194300000000,  0.5592727300000000 ]
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- symbol: O  # 77
  coordinates: [  0.8930236700000000,  0.7863989200000000,  0.4182325700000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.8933752600000000,  0.1069763300000000,  0.4182325700000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.7922199599999999,  0.9210251500000000,  0.2798391100000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.1288052000000000,  0.2077800400000000,  0.2798391100000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.0789748500000000,  0.8711948000000000,  0.2798391100000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.2037341500000000,  0.0717308400000000,  0.7753895600000000 ]
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- symbol: O  # 83
  coordinates: [  0.8679966900000000,  0.7962658500000001,  0.7753895600000000 ]
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- symbol: O  # 84
  coordinates: [  0.9282691600000000,  0.1320033100000000,  0.7753895600000000 ]
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- symbol: O  # 85
  coordinates: [  0.3277886100000000,  0.9807138000000000,  0.5845907299999999 ]
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- symbol: O  # 86
  coordinates: [  0.6529251900000000,  0.6722113900000000,  0.5845907299999999 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.0192862000000000,  0.3470748100000000,  0.5845907299999999 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.6828156399999999,  0.9978863600000000,  0.4158004900000000 ]
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- symbol: O  # 89
  coordinates: [  0.3150707000000000,  0.3171843600000000,  0.4158004900000000 ]
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- symbol: O  # 90
  coordinates: [  0.0021136400000000,  0.6849293000000000,  0.4158004900000000 ]
  mass: 15.999400
- symbol: P  # 91
  coordinates: [  0.8021978700000000,  0.7902130600000000,  0.9161558200000000 ]
  mass: 30.973762
- symbol: P  # 92
  coordinates: [  0.2097869400000000,  0.0119848200000000,  0.9161558200000000 ]
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- symbol: P  # 93
  coordinates: [  0.9880151800000000,  0.1978021300000000,  0.9161558200000000 ]
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- symbol: P  # 94
  coordinates: [  0.6805854800000000,  0.1367935300000000,  0.7512358000000000 ]
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- symbol: P  # 95
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- symbol: P  # 96
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- symbol: P  # 97
  coordinates: [  0.4688645400000000,  0.1235463900000000,  0.2494891500000000 ]
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- symbol: P  # 98
  coordinates: [  0.8764536100000000,  0.3453181500000000,  0.2494891500000000 ]
  mass: 30.973762
- symbol: P  # 99
  coordinates: [  0.6546818500000000,  0.5311354600000000,  0.2494891500000000 ]
  mass: 30.973762
- symbol: P  # 100
  coordinates: [  0.3472521500000000,  0.4701268600000000,  0.0845691400000000 ]
  mass: 30.973762
- symbol: P  # 101
  coordinates: [  0.5298731400000000,  0.8771252899999999,  0.0845691400000000 ]
  mass: 30.973762
- symbol: P  # 102
  coordinates: [  0.1228747100000000,  0.6527478500000000,  0.0845691400000000 ]
  mass: 30.973762
- symbol: P  # 103
  coordinates: [  0.1355312100000000,  0.4568797300000000,  0.5828224800000000 ]
  mass: 30.973762
- symbol: P  # 104
  coordinates: [  0.5431202700000000,  0.6786514800000000,  0.5828224800000000 ]
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- symbol: P  # 105
  coordinates: [  0.3213485200000000,  0.8644687900000000,  0.5828224800000000 ]
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- symbol: P  # 106
  coordinates: [  0.0139188100000000,  0.8034601900000000,  0.4179024700000000 ]
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- symbol: P  # 107
  coordinates: [  0.1965398100000000,  0.2104586200000000,  0.4179024700000000 ]
  mass: 30.973762
- symbol: P  # 108
  coordinates: [  0.7895413800000000,  0.9860811900000001,  0.4179024700000000 ]
  mass: 30.973762
- symbol: Zn # 109
  coordinates: [  0.4582052600000000,  0.3190262500000000,  0.0855407600000000 ]
  mass: 65.409000
- symbol: Zn # 110
  coordinates: [  0.6809737500000000,  0.1391790000000000,  0.0855407600000000 ]
  mass: 65.409000
- symbol: Zn # 111
  coordinates: [  0.8608209999999999,  0.5417947400000001,  0.0855407600000000 ]
  mass: 65.409000
- symbol: Zn # 112
  coordinates: [  0.8797860199999999,  0.3532101900000000,  0.5835729300000000 ]
  mass: 65.409000
- symbol: Zn # 113
  coordinates: [  0.6467898100000000,  0.5265758200000000,  0.5835729300000000 ]
  mass: 65.409000
- symbol: Zn # 114
  coordinates: [  0.4734241800000000,  0.1202139800000000,  0.5835729300000000 ]
  mass: 65.409000
- symbol: Zn # 115
  coordinates: [  0.1248719300000000,  0.6523595900000000,  0.4188740900000000 ]
  mass: 65.409000
- symbol: Zn # 116
  coordinates: [  0.3476404100000000,  0.4725123300000000,  0.4188740900000000 ]
  mass: 65.409000
- symbol: Zn # 117
  coordinates: [  0.5274876700000000,  0.8751280700000000,  0.4188740900000000 ]
  mass: 65.409000
- symbol: Zn # 118
  coordinates: [  0.5464526800000000,  0.6865435200000000,  0.9169062600000000 ]
  mass: 65.409000
- symbol: Zn # 119
  coordinates: [  0.3134564800000000,  0.8599091600000000,  0.9169062600000000 ]
  mass: 65.409000
- symbol: Zn # 120
  coordinates: [  0.1400908400000000,  0.4535473200000000,  0.9169062600000000 ]
  mass: 65.409000
- symbol: Zn # 121
  coordinates: [  0.7915386000000000,  0.9856929200000000,  0.7522074200000000 ]
  mass: 65.409000
- symbol: Zn # 122
  coordinates: [  0.0143070800000000,  0.8058456700000000,  0.7522074200000000 ]
  mass: 65.409000
- symbol: Zn # 123
  coordinates: [  0.1941543300000000,  0.2084614000000000,  0.7522074200000000 ]
  mass: 65.409000
- symbol: Zn # 124
  coordinates: [  0.2131193500000000,  0.0198768500000000,  0.2502396000000000 ]
  mass: 65.409000
- symbol: Zn # 125
  coordinates: [  0.9801231500000001,  0.1932424900000000,  0.2502396000000000 ]
  mass: 65.409000
- symbol: Zn # 126
  coordinates: [  0.8067575100000000,  0.7868806500000000,  0.2502396000000000 ]
  mass: 65.409000
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
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
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.