mp-24638-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.0494244300000002, 0.0000000000000000, -0.0129375800000000 ] # a
- [ 0.0000000000000000, 12.9773681300000003, 0.0000000000000000 ] # b
- [ -1.2368994200000001, 0.0000000000000000, 4.4657609000000003 ] # c
points:
- symbol: H # 1
coordinates: [ 0.4709422100000000, 0.2864100600000000, 0.7171705300000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.5290577900000000, 0.2864100600000000, 0.2828294700000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.5290577900000000, 0.7135899400000000, 0.2828294700000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.4709422100000000, 0.7135899400000000, 0.7171705300000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.3751039700000000, 0.1993008400000000, 0.5048832000000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.3751039700000000, 0.8006991600000000, 0.5048832000000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.1909714400000000, 0.1263268600000000, 0.9649706500000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.8090285600000000, 0.1263268600000000, 0.0350293500000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.8090285600000000, 0.8736731400000000, 0.0350293500000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.1909714400000000, 0.8736731400000000, 0.9649706500000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.1256101100000000, 0.0809404600000000, 0.6355439600000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.8743898900000000, 0.0809404600000000, 0.3644560400000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.8743898900000000, 0.9190595400000000, 0.3644560400000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.1256101100000000, 0.9190595400000000, 0.6355439600000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.6248960300000000, 0.1993008400000000, 0.4951168000000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.6248960300000000, 0.8006991600000000, 0.4951168000000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.9709422100000000, 0.7864100600000000, 0.7171705300000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.0290577900000000, 0.7864100600000000, 0.2828294700000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.0290577900000000, 0.2135899400000000, 0.2828294700000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.9709422100000000, 0.2135899400000000, 0.7171705300000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.8751039700000000, 0.6993008400000000, 0.5048832000000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.8751039700000000, 0.3006991600000000, 0.5048832000000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.6909714400000000, 0.6263268600000000, 0.9649706500000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.3090285600000000, 0.6263268600000000, 0.0350293500000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.3090285600000000, 0.3736731400000000, 0.0350293500000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.6909714400000000, 0.3736731400000000, 0.9649706500000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.6256101100000000, 0.5809404600000000, 0.6355439600000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.3743898900000000, 0.5809404600000000, 0.3644560400000000 ]
mass: 1.007940
- symbol: H # 29
coordinates: [ 0.3743898900000000, 0.4190595400000000, 0.3644560400000000 ]
mass: 1.007940
- symbol: H # 30
coordinates: [ 0.6256101100000000, 0.4190595400000000, 0.6355439600000000 ]
mass: 1.007940
- symbol: H # 31
coordinates: [ 0.1248960300000000, 0.6993008400000000, 0.4951168000000000 ]
mass: 1.007940
- symbol: H # 32
coordinates: [ 0.1248960300000000, 0.3006991600000000, 0.4951168000000000 ]
mass: 1.007940
- symbol: O # 33
coordinates: [ 0.5993421000000000, 0.6147847800000000, 0.8095522000000001 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4056529600000000, 0.7718323100000000, 0.7121468600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5943470400000000, 0.7718323100000000, 0.2878531400000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.5943470400000000, 0.2281676900000000, 0.2878531400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4056529600000000, 0.2281676900000000, 0.7121468600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5993421000000000, 0.3852152200000000, 0.8095522000000001 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6604300800000000, 0.9002516300000000, 0.7777713000000001 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3395699200000000, 0.9002516300000000, 0.2222287000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.3395699200000000, 0.0997483700000000, 0.2222287000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6604300800000000, 0.0997483700000000, 0.7777713000000001 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.4008424700000000, 0.0000000000000000, 0.7129782300000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.5991575300000000, 0.0000000000000000, 0.2870217700000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.1573669100000000, 0.0000000000000000, 0.3854140700000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8426330900000000, 0.0000000000000000, 0.6145859299999999 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.4006579000000000, 0.6147847800000000, 0.1904478000000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.4006579000000000, 0.3852152200000000, 0.1904478000000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.0993421000000000, 0.1147847800000000, 0.8095522000000001 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.9056529600000000, 0.2718323100000000, 0.7121468600000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.0943470400000000, 0.2718323100000000, 0.2878531400000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.0943470400000000, 0.7281676900000000, 0.2878531400000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.9056529600000000, 0.7281676900000000, 0.7121468600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.0993421000000000, 0.8852152200000000, 0.8095522000000001 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.1604300800000000, 0.4002516300000000, 0.7777713000000001 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.8395699200000000, 0.4002516300000000, 0.2222287000000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.8395699200000000, 0.5997483700000000, 0.2222287000000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.1604300800000000, 0.5997483700000000, 0.7777713000000001 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.9008424700000000, 0.5000000000000000, 0.7129782300000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.0991575300000000, 0.5000000000000000, 0.2870217700000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.6573669100000000, 0.5000000000000000, 0.3854140700000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.3426330900000000, 0.5000000000000000, 0.6145859299999999 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.9006579000000000, 0.1147847800000000, 0.1904478000000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.9006579000000000, 0.8852152200000000, 0.1904478000000000 ]
mass: 15.999400
- symbol: Mg # 65
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 66
coordinates: [ 0.5000000000000000, 0.8857472199999999, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 67
coordinates: [ 0.5000000000000000, 0.1142527800000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 68
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 69
coordinates: [ 0.0000000000000000, 0.3857472200000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 70
coordinates: [ 0.0000000000000000, 0.6142527800000001, 0.0000000000000000 ]
mass: 24.305000
- symbol: P # 71
coordinates: [ 0.6864556700000000, 0.0000000000000000, 0.6158873300000000 ]
mass: 30.973762
- symbol: P # 72
coordinates: [ 0.3135443300000000, 0.0000000000000000, 0.3841126700000000 ]
mass: 30.973762
- symbol: P # 73
coordinates: [ 0.1864556700000000, 0.5000000000000000, 0.6158873300000000 ]
mass: 30.973762
- symbol: P # 74
coordinates: [ 0.8135443300000000, 0.5000000000000000, 0.3841126700000000 ]
mass: 30.973762
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
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.