Materials id 558025 / SiO2 / Pnnm (58)

Phonon band structure

../../_images/mp-558025-band.png

Phonon DOS

../../_images/mp-558025-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558025-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     7.4809603899999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.2202698499999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.8216742600000018 ] # c
points:
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  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.7223220600000000,  0.8023796600000001,  0.1662863000000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.2084776700000000,  0.9997404300000000,  0.7738956700000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8473114700000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.5115975100000000,  0.7997095200000000,  0.5830859400000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1526885300000000 ]
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- symbol: Si # 7
  coordinates: [  0.9884024900000000,  0.2997095200000000,  0.0830859400000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.5115975100000000,  0.7997095200000000,  0.4169140600000000 ]
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- symbol: Si # 9
  coordinates: [  0.1897093100000000,  0.2921092900000000,  0.3169908100000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.9884024900000000,  0.2997095200000000,  0.9169140600000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.8102906900000000,  0.7078907100000000,  0.3169908100000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.7776779400000000,  0.3023796600000000,  0.6662863000000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.2776779400000000,  0.1976203400000000,  0.1662863000000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.3102906900000000,  0.7921092900000000,  0.8169908100000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.6897093100000000,  0.2078907100000000,  0.1830091900000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.0115975100000000,  0.7002904800000000,  0.0830859400000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.3102906900000000,  0.7921092900000000,  0.1830091900000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.4884024900000000,  0.2002904800000000,  0.5830859400000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.7084776699999999,  0.5002595700000000,  0.2738956700000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.6897093100000000,  0.2078907100000000,  0.8169908100000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.2915223300000000,  0.4997404300000000,  0.2738956700000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.4884024900000000,  0.2002904800000000,  0.4169140600000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.2915223300000000,  0.4997404300000000,  0.7261043300000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.7915223300000001,  0.0002595700000000,  0.7738956700000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.2223220600000000,  0.6976203399999999,  0.3337137000000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3473114700000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.1897093100000000,  0.2921092900000000,  0.6830091900000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.2776779400000000,  0.1976203400000000,  0.8337137000000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.8102906900000000,  0.7078907100000000,  0.6830091900000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.7084776699999999,  0.5002595700000000,  0.7261043300000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.2084776700000000,  0.9997404300000000,  0.2261043300000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.7223220600000000,  0.8023796600000001,  0.8337137000000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.0115975100000000,  0.7002904800000000,  0.9169140600000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.7915223300000001,  0.0002595700000000,  0.2261043300000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.7776779400000000,  0.3023796600000000,  0.3337137000000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6526885300000000 ]
  mass: 28.085500
- symbol: O  # 37
  coordinates: [  0.8331586400000000,  0.7617857400000000,  0.9008369800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7593513500000000,  0.5973267400000000,  0.6861990700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1786310600000000,  0.7386221800000000,  0.8709798500000000 ]
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- symbol: O  # 40
  coordinates: [  0.7971066600000000,  0.7528254100000000,  0.7619298200000000 ]
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- symbol: O  # 41
  coordinates: [  0.8213689400000000,  0.2613778200000000,  0.8709798500000000 ]
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- symbol: O  # 42
  coordinates: [  0.9871764500000000,  0.2791688000000000,  0.6544996000000000 ]
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- symbol: O  # 43
  coordinates: [  0.4397840900000000,  0.2095165000000000,  0.5000000000000000 ]
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- symbol: O  # 44
  coordinates: [  0.7028933400000000,  0.2528254100000000,  0.2619298200000000 ]
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- symbol: O  # 45
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- symbol: O  # 46
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- symbol: O  # 47
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- symbol: O  # 48
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- symbol: O  # 49
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- symbol: O  # 50
  coordinates: [  0.7971066600000000,  0.7528254100000000,  0.2380701800000000 ]
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- symbol: O  # 51
  coordinates: [  0.6668413600000000,  0.2617857400000000,  0.4008369800000000 ]
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- symbol: O  # 52
  coordinates: [  0.2028933400000000,  0.2471745900000000,  0.7619298200000000 ]
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- symbol: O  # 53
  coordinates: [  0.2492338300000000,  0.0847111200000000,  0.8289638000000000 ]
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- symbol: O  # 54
  coordinates: [  0.2971066600000000,  0.7471745900000000,  0.2619298200000000 ]
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- symbol: O  # 55
  coordinates: [  0.2406486500000000,  0.4026732600000000,  0.3138009300000000 ]
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- symbol: O  # 56
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2510053400000000 ]
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- symbol: O  # 57
  coordinates: [  0.6786310600000000,  0.7613778200000000,  0.3709798500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7492338300000000,  0.4152888800000000,  0.6710362000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1758447300000000,  0.5136744600000001,  0.2019689700000000 ]
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- symbol: O  # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2489946600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2028933400000000,  0.2471745900000000,  0.2380701800000000 ]
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- symbol: O  # 62
  coordinates: [  0.9752819400000000,  0.5910887100000000,  0.8974337800000000 ]
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- symbol: O  # 63
  coordinates: [  0.4871764500000000,  0.2208312000000000,  0.8455004000000000 ]
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- symbol: O  # 64
  coordinates: [  0.7492338300000000,  0.4152888800000000,  0.3289638000000000 ]
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- symbol: O  # 65
  coordinates: [  0.2507661700000000,  0.5847111200000000,  0.6710362000000000 ]
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  coordinates: [  0.2406486500000000,  0.4026732600000000,  0.6861990700000000 ]
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- symbol: O  # 72
  coordinates: [  0.9871764500000000,  0.2791688000000000,  0.3455004000000000 ]
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- symbol: O  # 73
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- symbol: O  # 74
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- symbol: O  # 75
  coordinates: [  0.8213689400000000,  0.2613778200000000,  0.1290201500000000 ]
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- symbol: O  # 76
  coordinates: [  0.6786310600000000,  0.7613778200000000,  0.6290201500000000 ]
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- symbol: O  # 79
  coordinates: [  0.1668413600000000,  0.2382142600000000,  0.0991630200000000 ]
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- symbol: O  # 80
  coordinates: [  0.0602159100000000,  0.7095165000000000,  0.0000000000000000 ]
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- symbol: O  # 81
  coordinates: [  0.6758447300000000,  0.9863255399999999,  0.7019689700000000 ]
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- symbol: O  # 82
  coordinates: [  0.3213689400000000,  0.2386221800000000,  0.6290201500000000 ]
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- symbol: O  # 83
  coordinates: [  0.0128235500000000,  0.7208312000000000,  0.6544996000000000 ]
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- symbol: O  # 84
  coordinates: [  0.5128235500000000,  0.7791688000000000,  0.1544996000000000 ]
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- symbol: O  # 85
  coordinates: [  0.7507661700000000,  0.9152888800000000,  0.8289638000000000 ]
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  coordinates: [  0.3331586400000000,  0.7382142600000000,  0.4008369800000000 ]
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  coordinates: [  0.4752819400000000,  0.9089112900000000,  0.6025662200000000 ]
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  coordinates: [  0.6758447300000000,  0.9863255399999999,  0.2980310300000000 ]
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- symbol: O  # 91
  coordinates: [  0.3213689400000000,  0.2386221800000000,  0.3709798500000000 ]
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- symbol: O  # 92
  coordinates: [  0.7593513500000000,  0.5973267400000000,  0.3138009300000000 ]
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- symbol: O  # 93
  coordinates: [  0.5602159100000000,  0.7904835000000000,  0.5000000000000000 ]
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- symbol: O  # 94
  coordinates: [  0.2507661700000000,  0.5847111200000000,  0.3289638000000000 ]
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- symbol: O  # 95
  coordinates: [  0.9752819400000000,  0.5910887100000000,  0.1025662200000000 ]
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- symbol: O  # 96
  coordinates: [  0.3241552700000000,  0.0136744600000000,  0.7019689700000000 ]
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- symbol: O  # 97
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- symbol: O  # 99
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- symbol: O  # 100
  coordinates: [  0.4871764500000000,  0.2208312000000000,  0.1544996000000000 ]
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- symbol: O  # 101
  coordinates: [  0.7406486500000000,  0.0973267400000000,  0.1861990700000000 ]
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- symbol: O  # 102
  coordinates: [  0.7406486500000000,  0.0973267400000000,  0.8138009300000000 ]
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- symbol: O  # 103
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7510053400000000 ]
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- symbol: O  # 104
  coordinates: [  0.5247180600000000,  0.0910887100000000,  0.6025662200000000 ]
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- symbol: O  # 105
  coordinates: [  0.8241552700000000,  0.4863255400000000,  0.7980310300000000 ]
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- symbol: O  # 106
  coordinates: [  0.0247180600000000,  0.4089112900000000,  0.8974337800000000 ]
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- symbol: O  # 107
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  coordinates: [  0.1758447300000000,  0.5136744600000001,  0.7980310300000000 ]
  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

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.

license