mp-14155-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.7189555599999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.6956356299999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.9507703299999992 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8283987200000000, 0.6290811400000000, 0.1011156600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3283987200000000, 0.8709188600000000, 0.3988843400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6716012800000000, 0.3709188600000000, 0.6011156600000001 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1716012800000000, 0.1290811400000000, 0.8988843399999999 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1716012800000000, 0.3709188600000000, 0.8988843399999999 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6716012800000000, 0.1290811400000000, 0.6011156600000001 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3283987200000000, 0.6290811400000000, 0.3988843400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8283987200000000, 0.8709188600000000, 0.1011156600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6563320800000000, 0.6195092100000000, 0.3391170200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1563320800000000, 0.8804907900000000, 0.1608829800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8436679200000000, 0.3804907900000000, 0.8391170200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3436679200000000, 0.1195092100000000, 0.6608829800000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3436679200000000, 0.3804907900000000, 0.6608829800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8436679200000000, 0.1195092100000000, 0.8391170200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1563320800000000, 0.6195092100000000, 0.1608829800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6563320800000000, 0.8804907900000000, 0.3391170200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8886483700000000, 0.5076535400000000, 0.3205288100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3886483700000000, 0.9923464600000000, 0.1794711900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6113516300000000, 0.4923464600000000, 0.8205288100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6670440100000000, 0.4700663700000000, 0.1557300800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1113516300000000, 0.0076535400000000, 0.6794711900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6113516300000000, 0.0076535400000000, 0.8205288100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3886483700000000, 0.5076535400000000, 0.1794711900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8886483700000000, 0.9923464600000000, 0.3205288100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5408804100000000, 0.2500000000000000, 0.8288092200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0408804100000000, 0.2500000000000000, 0.6711907800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9591195900000000, 0.7500000000000000, 0.3288092200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4591195900000000, 0.7500000000000000, 0.1711907800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7307951499999999, 0.2500000000000000, 0.0567833600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2307951500000000, 0.2500000000000000, 0.4432166400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7692048500000001, 0.7500000000000000, 0.5567833599999999 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2692048500000000, 0.7500000000000000, 0.9432166400000001 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4751256300000000, 0.1528311000000000, 0.0624595400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9751256300000000, 0.3471689000000000, 0.4375404600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0248743700000000, 0.8471689000000000, 0.5624595400000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.5248743700000000, 0.6528311000000000, 0.9375404600000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.5248743700000000, 0.8471689000000000, 0.9375404600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.0248743700000000, 0.6528311000000000, 0.5624595400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9751256300000000, 0.1528311000000000, 0.4375404600000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.4751256300000000, 0.3471689000000000, 0.0624595400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5062977000000000, 0.1367712400000000, 0.3475620300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.0062977000000000, 0.3632287600000000, 0.1524379700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.9937023000000000, 0.8632287600000000, 0.8475620300000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4937023000000000, 0.6367712400000000, 0.6524379700000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.4937023000000000, 0.8632287600000000, 0.6524379700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.9937023000000000, 0.6367712400000000, 0.8475620300000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.0062977000000000, 0.1367712400000000, 0.1524379700000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5062977000000000, 0.3632287600000000, 0.3475620300000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.6670440100000000, 0.0299336300000000, 0.1557300800000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.1670440100000000, 0.4700663700000000, 0.3442699200000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.8329559900000000, 0.9700663700000000, 0.6557300800000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.3329559900000000, 0.5299336300000000, 0.8442699200000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.3329559900000000, 0.9700663700000000, 0.8442699200000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.8329559900000000, 0.5299336300000000, 0.6557300800000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.1670440100000000, 0.0299336300000000, 0.3442699200000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.1113516300000000, 0.4923464600000000, 0.6794711900000000 ]
mass: 15.999400
- symbol: P # 57
coordinates: [ 0.7581057800000000, 0.5697499800000000, 0.2262555200000000 ]
mass: 30.973762
- symbol: P # 58
coordinates: [ 0.2581057800000000, 0.9302500200000000, 0.2737444800000000 ]
mass: 30.973762
- symbol: P # 59
coordinates: [ 0.7418942200000000, 0.4302500200000000, 0.7262555200000000 ]
mass: 30.973762
- symbol: P # 60
coordinates: [ 0.2418942200000000, 0.0697499800000000, 0.7737444800000000 ]
mass: 30.973762
- symbol: P # 61
coordinates: [ 0.2418942200000000, 0.4302500200000000, 0.7737444800000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.7418942200000000, 0.0697499800000000, 0.7262555200000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.2581057800000000, 0.5697499800000000, 0.2737444800000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.7581057800000000, 0.9302500200000000, 0.2262555200000000 ]
mass: 30.973762
- symbol: P # 65
coordinates: [ 0.5098734400000000, 0.4177032400000000, 0.2025290900000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.0098734400000000, 0.0822967600000000, 0.2974709100000000 ]
mass: 30.973762
- symbol: P # 67
coordinates: [ 0.9901265600000000, 0.5822967600000000, 0.7025290900000000 ]
mass: 30.973762
- symbol: P # 68
coordinates: [ 0.4901265600000000, 0.9177032400000000, 0.7974709100000000 ]
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- symbol: P # 69
coordinates: [ 0.4901265600000000, 0.5822967600000000, 0.7974709100000000 ]
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- symbol: P # 70
coordinates: [ 0.9901265600000000, 0.9177032400000000, 0.7025290900000000 ]
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- symbol: P # 71
coordinates: [ 0.0098734400000000, 0.4177032400000000, 0.2974709100000000 ]
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- symbol: P # 72
coordinates: [ 0.5098734400000000, 0.0822967600000000, 0.2025290900000000 ]
mass: 30.973762
- symbol: P # 73
coordinates: [ 0.4263599900000000, 0.7500000000000000, 0.0090203000000000 ]
mass: 30.973762
- symbol: P # 74
coordinates: [ 0.9263599900000000, 0.7500000000000000, 0.4909797000000000 ]
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- symbol: P # 75
coordinates: [ 0.0736400100000000, 0.2500000000000000, 0.5090203000000000 ]
mass: 30.973762
- symbol: P # 76
coordinates: [ 0.5736400100000000, 0.2500000000000000, 0.9909797000000000 ]
mass: 30.973762
- symbol: Ho # 77
coordinates: [ 0.0197905500000000, 0.7500000000000000, 0.0566191500000000 ]
mass: 164.930320
- symbol: Ho # 78
coordinates: [ 0.5197905500000000, 0.7500000000000000, 0.4433808500000000 ]
mass: 164.930320
- symbol: Ho # 79
coordinates: [ 0.4802094500000000, 0.2500000000000000, 0.5566191500000000 ]
mass: 164.930320
- symbol: Ho # 80
coordinates: [ 0.9802094500000000, 0.2500000000000000, 0.9433808500000000 ]
mass: 164.930320
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
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.