c (14)¶

Date page updated: 2018-4-17
Space group type: P2_1/c (14) / -P 2ybc
Number of formula units (Z): 4
Phonon raw data: mp-554033-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-554033/
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:
- [     4.9188345299999998,     0.0000000100000000,     0.0000978300000000 ] # a
- [     0.0000000200000000,    23.5629284500000011,     0.0000000300000000 ] # b
- [    -0.0307609500000000,     0.0000000200000000,    15.4258612300000006 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.2390449900000000,  0.7709542700000001,  0.0071431100000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.7333245800000000,  0.5171468500000000,  0.0715430800000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.2373782300000000,  0.9500130000000000,  0.9723718700000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.2629479300000000,  0.5996680200000000,  0.1049130800000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.2362171000000000,  0.3610324800000000,  0.5431550800000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.2666754300000000,  0.0171468500000000,  0.4284569300000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.7626218000000000,  0.4500129700000000,  0.5276281100000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.7609550300000000,  0.2709542800000000,  0.4928568800000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.2341417000000000,  0.1799546700000000,  0.4682967600000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.2373782000000000,  0.5499870300000000,  0.4723718900000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7370520699999999,  0.0996680200000000,  0.3950869200000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.2390449700000000,  0.7290457200000000,  0.5071431199999999 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.7370520699999999,  0.4003319800000000,  0.8950869200000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.2362170900000000,  0.1389675200000000,  0.0431550800000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.7626217700000000,  0.0499870000000000,  0.0276281300000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.2629479300000000,  0.9003319800000000,  0.6049130800000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.2666754200000000,  0.4828531500000000,  0.9284569200000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.7658583000000000,  0.8200453300000000,  0.5317032400000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.7609550100000000,  0.2290457300000000,  0.9928568900000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.2341416500000000,  0.3200453100000000,  0.9682967800000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.7658583500000000,  0.6799546900000000,  0.0317032200000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.7333245700000000,  0.9828531500000000,  0.5715430700000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.7637829000000000,  0.6389675200000000,  0.4568449200000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.7637829100000000,  0.8610324800000000,  0.9568449200000000 ]
  mass: 22.989769
- symbol: Si # 25
  coordinates: [  0.2031049500000000,  0.7158655300000000,  0.7520125700000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.2993048800000000,  0.1944682700000000,  0.8629474200000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.8025953100000000,  0.6049095600000000,  0.2336357200000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.7968950500000000,  0.2841344700000000,  0.2479874300000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.6956030700000000,  0.3648691400000000,  0.0882631000000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.7079651300000001,  0.5069423600000000,  0.3574607200000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.7079651300000001,  0.9930576400000000,  0.8574607200000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.1972939200000000,  0.4338707500000000,  0.3268431500000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.8027060800000000,  0.9338707500000000,  0.1731568500000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.8044848300000000,  0.9387723500000000,  0.3801060000000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.1972939200000000,  0.0661292500000000,  0.8268431500000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.6972783800000000,  0.3415234900000000,  0.6764629200000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.3043969300000000,  0.6351308600000000,  0.9117369000000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.2920348700000000,  0.0069423600000000,  0.1425392800000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.2920348700000000,  0.4930576400000000,  0.6425392800000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.2993048700000000,  0.3055317300000000,  0.3629474200000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.1955151700000000,  0.0612276500000000,  0.6198939999999999 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.7006951300000001,  0.6944682700000000,  0.6370525800000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.1974046900000000,  0.1049095600000000,  0.2663642800000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.1955151800000000,  0.4387723500000000,  0.1198940000000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.8044848200000000,  0.5612276500000000,  0.8801060000000001 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.1974046900000000,  0.3950904400000000,  0.7663642800000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.3027216200000000,  0.6584765100000000,  0.3235370800000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.6956030700000000,  0.1351308600000000,  0.5882631000000000 ]
  mass: 28.085500
- symbol: Si # 49
  coordinates: [  0.6972783800000000,  0.1584765100000000,  0.1764629200000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.3043969300000000,  0.8648691400000000,  0.4117369000000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.3027216200000000,  0.8415234900000000,  0.8235370800000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.8027060800000000,  0.5661292500000000,  0.6731568500000000 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.7006951200000000,  0.8055317300000000,  0.1370525800000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.2031049500000000,  0.7841344700000000,  0.2520125700000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.8025953100000000,  0.8950904400000000,  0.7336357200000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.7968950500000000,  0.2158655300000000,  0.7479874300000000 ]
  mass: 28.085500
- symbol: O  # 57
  coordinates: [  0.2347848900000000,  0.8260901000000000,  0.4933299400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7748318900000000,  0.9284072100000000,  0.2763908800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3866432600000000,  0.4862865200000000,  0.3600391900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2351741300000000,  0.0425181900000000,  0.0570110300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3759614100000000,  0.1457078700000000,  0.2010588900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.2347848900000000,  0.6739099000000000,  0.9933299400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2361205900000000,  0.0384032600000000,  0.2354423400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7697304100000000,  0.7774874100000000,  0.0457824700000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.7748318900000000,  0.5715927900000000,  0.7763908800000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.6133567300000000,  0.9862865200000001,  0.1399608100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.2770296400000000,  0.6637086100000000,  0.8156887800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2598661300000000,  0.3910787000000000,  0.8675756000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.7697304200000000,  0.7225125900000000,  0.5457824700000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.8756887700000000,  0.1221929000000000,  0.2483566800000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.1208984900000000,  0.5764316600000000,  0.9082802900000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2251681100000000,  0.4284072100000000,  0.2236091200000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.2302695900000000,  0.2225125900000000,  0.9542175300000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.7532394700000000,  0.1446816900000000,  0.0768785900000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.8756887700000000,  0.3778071000000000,  0.7483566800000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.7652151100000000,  0.3260901000000000,  0.0066700600000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.1116876800000000,  0.2872664400000000,  0.2796371300000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.7229703600000000,  0.1637086100000000,  0.6843112200000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.8858345600000000,  0.4471390500000000,  0.3570078200000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.8791015100000000,  0.4235683400000000,  0.0917197100000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.7532394800000000,  0.3553183100000000,  0.5768785900000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.2251681100000000,  0.0715927900000000,  0.7236091200000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.2361205800000000,  0.4615967400000000,  0.7354423400000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.2519017900000000,  0.7260990300000000,  0.3051590000000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.2886956300000000,  0.3752847400000000,  0.3744780200000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.6137222900000000,  0.2880492000000000,  0.3361795500000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.7652151100000000,  0.1739099000000000,  0.5066700600000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.7229703600000000,  0.3362913900000000,  0.1843112200000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.6198025500000000,  0.8877818200000001,  0.4245547700000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.8883123200000000,  0.7127335600000000,  0.7203628700000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.7638794200000000,  0.5384032600000001,  0.2645576600000000 ]
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- symbol: O  # 92
  coordinates: [  0.2628480900000000,  0.9995483300000000,  0.5837673700000000 ]
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- symbol: O  # 93
  coordinates: [  0.7401338700000000,  0.6089213000000000,  0.1324244000000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.1243112300000000,  0.6221929000000000,  0.2516433200000000 ]
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- symbol: O  # 95
  coordinates: [  0.7480982000000000,  0.2260990400000000,  0.1948410000000000 ]
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- symbol: O  # 96
  coordinates: [  0.6240385899999999,  0.6457078700000000,  0.2989411100000000 ]
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- symbol: O  # 97
  coordinates: [  0.1243112300000000,  0.8778071000000000,  0.7516433200000000 ]
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- symbol: O  # 98
  coordinates: [  0.6198025400000000,  0.6122181799999999,  0.9245547700000000 ]
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- symbol: O  # 99
  coordinates: [  0.7371519100000000,  0.0004516700000000,  0.4162326300000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.2628480900000000,  0.5004516700000000,  0.0837673700000000 ]
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- symbol: O  # 101
  coordinates: [  0.7480982100000000,  0.2739009700000000,  0.6948410000000000 ]
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- symbol: O  # 102
  coordinates: [  0.6240385899999999,  0.8542921300000000,  0.7989411100000000 ]
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- symbol: O  # 103
  coordinates: [  0.8858345600000000,  0.0528609500000000,  0.8570078200000000 ]
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- symbol: O  # 104
  coordinates: [  0.2302695800000000,  0.2774874100000000,  0.4542175300000000 ]
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- symbol: O  # 105
  coordinates: [  0.3801974500000000,  0.1122181800000000,  0.5754452300000000 ]
  mass: 15.999400
- symbol: O  # 106
  coordinates: [  0.6137223000000001,  0.2119508000000000,  0.8361795500000000 ]
  mass: 15.999400
- symbol: O  # 107
  coordinates: [  0.2770296400000000,  0.8362913900000000,  0.3156887800000000 ]
  mass: 15.999400
- symbol: O  # 108
  coordinates: [  0.7648258800000000,  0.5425181900000000,  0.4429889700000000 ]
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- symbol: O  # 109
  coordinates: [  0.1208985000000000,  0.9235683400000000,  0.4082802900000000 ]
  mass: 15.999400
- symbol: O  # 110
  coordinates: [  0.3759614100000000,  0.3542921300000000,  0.7010588900000000 ]
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- symbol: O  # 111
  coordinates: [  0.7401338700000000,  0.8910787000000000,  0.6324244000000000 ]
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- symbol: O  # 112
  coordinates: [  0.3866432700000000,  0.0137134800000000,  0.8600391900000000 ]
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- symbol: O  # 113
  coordinates: [  0.2467605300000000,  0.8553183100000000,  0.9231214100000000 ]
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- symbol: O  # 114
  coordinates: [  0.3862777000000000,  0.7880492000000000,  0.1638204500000000 ]
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- symbol: O  # 115
  coordinates: [  0.2886956300000000,  0.1247152600000000,  0.8744780200000000 ]
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- symbol: O  # 116
  coordinates: [  0.1116876800000000,  0.2127335600000000,  0.7796371400000000 ]
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- symbol: O  # 117
  coordinates: [  0.7113043700000000,  0.8752847400000000,  0.1255219800000000 ]
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- symbol: O  # 118
  coordinates: [  0.7113043700000000,  0.6247152600000000,  0.6255219800000000 ]
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- symbol: O  # 119
  coordinates: [  0.2351741200000000,  0.4574818100000000,  0.5570110300000000 ]
  mass: 15.999400
- symbol: O  # 120
  coordinates: [  0.7648258700000000,  0.9574818100000000,  0.9429889700000000 ]
  mass: 15.999400
- symbol: O  # 121
  coordinates: [  0.2467605200000000,  0.6446816900000000,  0.4231214100000000 ]
  mass: 15.999400
- symbol: O  # 122
  coordinates: [  0.7371519100000000,  0.4995483300000000,  0.9162326300000000 ]
  mass: 15.999400
- symbol: O  # 123
  coordinates: [  0.2519018000000000,  0.7739009600000000,  0.8051590000000000 ]
  mass: 15.999400
- symbol: O  # 124
  coordinates: [  0.1141654400000000,  0.5528609500000000,  0.6429921800000000 ]
  mass: 15.999400
- symbol: O  # 125
  coordinates: [  0.2598661300000000,  0.1089213000000000,  0.3675756000000000 ]
  mass: 15.999400
- symbol: O  # 126
  coordinates: [  0.3801974600000000,  0.3877818200000000,  0.0754452300000000 ]
  mass: 15.999400
- symbol: O  # 127
  coordinates: [  0.6133567400000000,  0.5137134799999999,  0.6399608100000000 ]
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- symbol: O  # 128
  coordinates: [  0.3862777100000000,  0.7119508000000000,  0.6638204500000000 ]
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- symbol: O  # 129
  coordinates: [  0.8883123200000000,  0.7872664400000000,  0.2203628600000000 ]
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- symbol: O  # 130
  coordinates: [  0.1141654400000000,  0.9471390500000000,  0.1429921800000000 ]
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- symbol: O  # 131
  coordinates: [  0.8791015000000000,  0.0764316600000000,  0.5917197100000000 ]
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- symbol: O  # 132
  coordinates: [  0.7638794100000000,  0.9615967399999999,  0.7645576600000000 ]
  mass: 15.999400
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
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- 23
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- 25
- 26
- 27
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- 29
- 30
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- 34
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- 36
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- 39
- 40
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- 43
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- 45
- 46
- 47
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- 50
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- 53
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- 80
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- 82
- 83
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- 89
- 90
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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.