mp-17056-20180417.tar.lzma
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 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2049326200000000, 0.0761723700000000, 0.0546301700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9238276300000000, 0.1287602500000000, 0.0546301700000000 ]
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 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5600419300000000, 0.4403096600000000, 0.7515659000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4588866300000000, 0.2543584800000000, 0.6131724400000000 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1268191300000000, 0.5916330300000000, 0.2259394000000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.4648139000000000, 0.8731808700000000, 0.2259394000000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8715992900000000, 0.4095057000000000, 0.3879635000000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.5904943000000000, 0.4620935800000000, 0.3879635000000000 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.0750336300000000, 0.8685194300000000, 0.5592727300000000 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 83
coordinates: [ 0.8679966900000000, 0.7962658500000001, 0.7753895600000000 ]
mass: 15.999400
- symbol: O # 84
coordinates: [ 0.9282691600000000, 0.1320033100000000, 0.7753895600000000 ]
mass: 15.999400
- symbol: O # 85
coordinates: [ 0.3277886100000000, 0.9807138000000000, 0.5845907299999999 ]
mass: 15.999400
- 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 ]
mass: 15.999400
- symbol: O # 89
coordinates: [ 0.3150707000000000, 0.3171843600000000, 0.4158004900000000 ]
mass: 15.999400
- 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 ]
mass: 30.973762
- symbol: P # 93
coordinates: [ 0.9880151800000000, 0.1978021300000000, 0.9161558200000000 ]
mass: 30.973762
- symbol: P # 94
coordinates: [ 0.6805854800000000, 0.1367935300000000, 0.7512358000000000 ]
mass: 30.973762
- symbol: P # 95
coordinates: [ 0.8632064699999999, 0.5437919600000000, 0.7512358000000000 ]
mass: 30.973762
- symbol: P # 96
coordinates: [ 0.4562080400000000, 0.3194145200000000, 0.7512358000000000 ]
mass: 30.973762
- symbol: P # 97
coordinates: [ 0.4688645400000000, 0.1235463900000000, 0.2494891500000000 ]
mass: 30.973762
- 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 ]
mass: 30.973762
- symbol: P # 105
coordinates: [ 0.3213485200000000, 0.8644687900000000, 0.5828224800000000 ]
mass: 30.973762
- symbol: P # 106
coordinates: [ 0.0139188100000000, 0.8034601900000000, 0.4179024700000000 ]
mass: 30.973762
- 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
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.
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