mp-29743-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.1035096400000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.1492622699999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.1733320799999998 ] # c
points:
- symbol: O # 1
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mass: 15.999400
- symbol: O # 2
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mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8425987200000000, 0.4671366900000000, 0.5707944500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3425987200000000, 0.0328633100000000, 0.4292055500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8425987200000000, 0.0328633100000000, 0.0707944500000000 ]
mass: 15.999400
- symbol: O # 6
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mass: 15.999400
- symbol: O # 7
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mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6574012800000000, 0.9671366900000000, 0.5707944500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0866250400000000, 0.1306427000000000, 0.1094837900000000 ]
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- symbol: O # 10
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- symbol: O # 11
coordinates: [ 0.9133749600000000, 0.6306427000000000, 0.3905162100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4133749600000000, 0.8693573000000000, 0.6094837900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9133749600000000, 0.8693573000000000, 0.8905162100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4133749600000000, 0.6306427000000000, 0.1094837900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0866250400000000, 0.3693573000000000, 0.6094837900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5866250400000000, 0.1306427000000000, 0.3905162100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0676493800000000, 0.6211119899999999, 0.6303076900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5676493800000000, 0.8788880100000001, 0.3696923100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9323506200000000, 0.1211119900000000, 0.8696923100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4323506200000000, 0.3788880100000000, 0.1303076900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9323506200000000, 0.3788880100000000, 0.3696923100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4323506200000000, 0.1211119900000000, 0.6303076900000000 ]
mass: 15.999400
- symbol: O # 23
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mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5676493800000000, 0.6211119899999999, 0.8696923100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1133892100000000, 0.1686479500000000, 0.3616561600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6133892100000000, 0.3313520500000000, 0.6383438400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8866107900000000, 0.6686479500000000, 0.1383438400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3866107900000000, 0.8313520500000000, 0.8616561600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8866107900000000, 0.8313520500000000, 0.6383438400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3866107900000000, 0.6686479500000000, 0.3616561600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1133892100000000, 0.3313520500000000, 0.8616561600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6133892100000000, 0.1686479500000000, 0.1383438400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1139603900000000, 0.6600562400000000, 0.8725660200000001 ]
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- symbol: O # 34
coordinates: [ 0.6139603900000000, 0.8399437600000000, 0.1274339800000000 ]
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- symbol: O # 35
coordinates: [ 0.8860396100000000, 0.1600562400000000, 0.6274339799999999 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3860396100000000, 0.3399437600000000, 0.3725660200000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8860396100000000, 0.3399437600000000, 0.1274339800000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3860396100000000, 0.1600562400000000, 0.8725660200000001 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1139603900000000, 0.8399437600000000, 0.3725660200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6139603900000000, 0.6600562400000000, 0.6274339799999999 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8768294400000000, 0.1454063100000000, 0.3236376000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3768294400000000, 0.3545936900000000, 0.6763624000000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.1231705600000000, 0.6454063100000000, 0.1763624000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.6231705600000000, 0.8545936900000000, 0.8236376000000000 ]
mass: 15.999400
- symbol: O # 45
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- symbol: O # 46
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mass: 15.999400
- symbol: O # 47
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mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3768294400000000, 0.1454063100000000, 0.1763624000000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.8762473600000000, 0.6346687900000000, 0.8301321400000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.3762473600000000, 0.8653312100000000, 0.1698678600000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.1237526400000000, 0.1346687900000000, 0.6698678600000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.6237526400000000, 0.3653312100000000, 0.3301321400000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.1237526400000000, 0.3653312100000000, 0.1698678600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.6237526400000000, 0.1346687900000000, 0.8301321400000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.8762473600000000, 0.8653312100000000, 0.3301321400000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.3762473600000000, 0.6346687900000000, 0.6698678600000000 ]
mass: 15.999400
- symbol: Sr # 57
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 87.620000
- symbol: Sr # 58
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 87.620000
- symbol: Sr # 59
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 60
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 61
coordinates: [ 0.2584177000000000, 0.2630463900000000, 0.0200034800000000 ]
mass: 87.620000
- symbol: Sr # 62
coordinates: [ 0.7584177000000000, 0.2369536100000000, 0.9799965200000000 ]
mass: 87.620000
- symbol: Sr # 63
coordinates: [ 0.7415823000000000, 0.7630463900000000, 0.4799965200000000 ]
mass: 87.620000
- symbol: Sr # 64
coordinates: [ 0.2415823000000000, 0.7369536100000000, 0.5200034800000000 ]
mass: 87.620000
- symbol: Sr # 65
coordinates: [ 0.7415823000000000, 0.7369536100000000, 0.9799965200000000 ]
mass: 87.620000
- symbol: Sr # 66
coordinates: [ 0.2415823000000000, 0.7630463900000000, 0.0200034800000000 ]
mass: 87.620000
- symbol: Sr # 67
coordinates: [ 0.2584177000000000, 0.2369536100000000, 0.5200034800000000 ]
mass: 87.620000
- symbol: Sr # 68
coordinates: [ 0.7584177000000000, 0.2630463900000000, 0.4799965200000000 ]
mass: 87.620000
- symbol: Sr # 69
coordinates: [ 0.2758277500000000, 0.5044242300000000, 0.2497165100000000 ]
mass: 87.620000
- symbol: Sr # 70
coordinates: [ 0.7758277500000000, 0.9955757700000000, 0.7502834900000001 ]
mass: 87.620000
- symbol: Sr # 71
coordinates: [ 0.7241722500000000, 0.0044242300000000, 0.2502834900000000 ]
mass: 87.620000
- symbol: Sr # 72
coordinates: [ 0.2241722500000000, 0.4955757700000000, 0.7497165099999999 ]
mass: 87.620000
- symbol: Sr # 73
coordinates: [ 0.7241722500000000, 0.4955757700000000, 0.7502834900000001 ]
mass: 87.620000
- symbol: Sr # 74
coordinates: [ 0.2241722500000000, 0.0044242300000000, 0.2497165100000000 ]
mass: 87.620000
- symbol: Sr # 75
coordinates: [ 0.2758277500000000, 0.9955757700000000, 0.7497165099999999 ]
mass: 87.620000
- symbol: Sr # 76
coordinates: [ 0.7758277500000000, 0.5044242300000000, 0.2502834900000000 ]
mass: 87.620000
- symbol: U # 77
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 238.028910
- symbol: U # 78
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 238.028910
- symbol: U # 79
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 238.028910
- symbol: U # 80
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 238.028910
- symbol: U # 81
coordinates: [ 0.0008665600000000, 0.2509262800000000, 0.2423295900000000 ]
mass: 238.028910
- symbol: U # 82
coordinates: [ 0.5008665600000000, 0.2490737200000000, 0.7576704100000000 ]
mass: 238.028910
- symbol: U # 83
coordinates: [ 0.9991334400000000, 0.7509262799999999, 0.2576704100000000 ]
mass: 238.028910
- symbol: U # 84
coordinates: [ 0.4991334400000000, 0.7490737200000001, 0.7423295900000000 ]
mass: 238.028910
- symbol: U # 85
coordinates: [ 0.9991334400000000, 0.7490737200000001, 0.7576704100000000 ]
mass: 238.028910
- symbol: U # 86
coordinates: [ 0.4991334400000000, 0.7509262799999999, 0.2423295900000000 ]
mass: 238.028910
- symbol: U # 87
coordinates: [ 0.0008665600000000, 0.2490737200000000, 0.7423295900000000 ]
mass: 238.028910
- symbol: U # 88
coordinates: [ 0.5008665600000000, 0.2509262800000000, 0.2576704100000000 ]
mass: 238.028910
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.