mp-14511-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.8026277499999992, 0.0000000000000000, 0.0018197300000000 ] # a
- [ 0.0000000000000000, 8.2695759399999993, 0.0000000000000000 ] # b
- [ -8.7711219699999994, 0.0000000000000000, 15.4596663900000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0889228700000000, 0.0300894700000000, 0.6060048800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9110771300000000, 0.5300894700000000, 0.8939951200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9110771300000000, 0.9699105300000000, 0.3939951200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0889228700000000, 0.4699105300000000, 0.1060048800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6207073800000000, 0.0233122300000000, 0.9503543900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3792926200000000, 0.5233122300000000, 0.5496456100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3792926200000000, 0.9766877700000000, 0.0496456100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6207073800000000, 0.4766877700000000, 0.4503543900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7581445600000000, 0.0228526100000000, 0.6885496500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2418554400000000, 0.5228526100000001, 0.8114503500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2418554400000000, 0.9771473899999999, 0.3114503500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7581445600000000, 0.4771473900000000, 0.1885496500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0992161200000000, 0.3553944600000000, 0.6509688300000001 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9007838800000000, 0.8553944600000000, 0.8490311699999999 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9007838800000000, 0.6446055400000000, 0.3490311700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0992161200000000, 0.1446055400000000, 0.1509688300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7040662300000000, 0.3518624500000000, 0.9490357800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2959337700000000, 0.8518624500000000, 0.5509642200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2959337700000000, 0.6481375500000000, 0.0509642200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7040662300000000, 0.1481375500000000, 0.4490357800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3788727100000000, 0.2267795500000000, 0.6287955500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7048975100000000, 0.3496683500000000, 0.6448288700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2951024900000000, 0.6503316500000000, 0.3551711300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7048975100000000, 0.1503316500000000, 0.1448288700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0444442400000000, 0.2315123000000000, 0.9791004200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9555557600000000, 0.7315123000000000, 0.5208995800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9555557600000000, 0.7684877000000000, 0.0208995800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0444442400000000, 0.2684877000000000, 0.4791004200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4208401600000000, 0.2674268200000000, 0.9778282800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5791598400000000, 0.7674268200000000, 0.5221717200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5791598400000000, 0.7325731800000000, 0.0221717200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4208401600000000, 0.2325731800000000, 0.4778282800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0404269400000000, 0.2416982000000000, 0.7924646000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9595730600000000, 0.7416982000000000, 0.7075354000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9595730600000000, 0.7583018000000000, 0.2075354000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0404269400000000, 0.2583018000000000, 0.2924646000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7351565900000000, 0.2608284200000000, 0.3063760500000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.2648434100000000, 0.7608284199999999, 0.1936239500000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2648434100000000, 0.7391715800000001, 0.6936239500000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7351565900000000, 0.2391715800000000, 0.8063760500000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.3835904300000000, 0.2788683700000000, 0.3089901600000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6164095700000000, 0.7788683700000000, 0.1910098400000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.6164095700000000, 0.7211316300000000, 0.6910098400000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.3835904300000000, 0.2211316300000000, 0.8089901600000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.3788727100000000, 0.2732204500000000, 0.1287955500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.6211272900000000, 0.7732204499999999, 0.3712044500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.6211272900000000, 0.7267795500000001, 0.8712044500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.2951024900000000, 0.8496683500000000, 0.8551711300000000 ]
mass: 15.999400
- symbol: Na # 49
coordinates: [ 0.2124810500000000, 0.4753746600000000, 0.9344989800000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.7875189500000001, 0.9753746599999999, 0.5655010200000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.7875189500000001, 0.5246253400000001, 0.0655010200000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.2124810500000000, 0.0246253400000000, 0.4344989800000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.1421839100000000, 0.0327401200000000, 0.9095104600000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.8578160900000000, 0.5327401200000000, 0.5904895400000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.8578160900000000, 0.9672598800000000, 0.0904895400000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.1421839100000000, 0.4672598800000000, 0.4095104600000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.5030104800000000, 0.0435514700000000, 0.7462067500000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.4969895200000000, 0.5435514700000000, 0.7537932500000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.4969895200000000, 0.9564485300000000, 0.2537932500000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.5030104800000000, 0.4564485300000000, 0.2462067500000000 ]
mass: 22.989769
- symbol: Al # 61
coordinates: [ 0.8490626400000000, 0.3346413300000000, 0.9078779200000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.1509373600000000, 0.8346413300000000, 0.5921220800000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.1509373600000000, 0.6653586700000000, 0.0921220800000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.8490626400000000, 0.1653586700000000, 0.4078779200000000 ]
mass: 26.981539
- symbol: Al # 65
coordinates: [ 0.4765799800000000, 0.3306483900000000, 0.5767827200000000 ]
mass: 26.981539
- symbol: Al # 66
coordinates: [ 0.5234200200000000, 0.8306483900000000, 0.9232172800000000 ]
mass: 26.981539
- symbol: Al # 67
coordinates: [ 0.5234200200000000, 0.6693516100000000, 0.4232172800000000 ]
mass: 26.981539
- symbol: Al # 68
coordinates: [ 0.4765799800000000, 0.1693516100000000, 0.0767827200000000 ]
mass: 26.981539
- symbol: Al # 69
coordinates: [ 0.1857183400000000, 0.3297610000000000, 0.7632085300000000 ]
mass: 26.981539
- symbol: Al # 70
coordinates: [ 0.8142816600000000, 0.8297610000000000, 0.7367914700000000 ]
mass: 26.981539
- symbol: Al # 71
coordinates: [ 0.8142816600000000, 0.6702390000000000, 0.2367914700000000 ]
mass: 26.981539
- symbol: Al # 72
coordinates: [ 0.1857183400000000, 0.1702390000000000, 0.2632085300000000 ]
mass: 26.981539
- symbol: Ge # 73
coordinates: [ 0.5306496500000000, 0.2172368300000000, 0.9208331000000000 ]
mass: 72.640000
- symbol: Ge # 74
coordinates: [ 0.4693503500000000, 0.7172368300000000, 0.5791669000000000 ]
mass: 72.640000
- symbol: Ge # 75
coordinates: [ 0.4693503500000000, 0.7827631700000000, 0.0791669000000000 ]
mass: 72.640000
- symbol: Ge # 76
coordinates: [ 0.5306496500000000, 0.2827631700000000, 0.4208331000000000 ]
mass: 72.640000
- symbol: Ge # 77
coordinates: [ 0.1522276600000000, 0.2229721100000000, 0.5902790700000000 ]
mass: 72.640000
- symbol: Ge # 78
coordinates: [ 0.8477723400000000, 0.7229721099999999, 0.9097209300000000 ]
mass: 72.640000
- symbol: Ge # 79
coordinates: [ 0.8477723400000000, 0.7770278900000001, 0.4097209300000000 ]
mass: 72.640000
- symbol: Ge # 80
coordinates: [ 0.1522276600000000, 0.2770278900000000, 0.0902790700000000 ]
mass: 72.640000
- symbol: Ge # 81
coordinates: [ 0.8133929100000000, 0.2179461300000000, 0.7329836199999999 ]
mass: 72.640000
- symbol: Ge # 82
coordinates: [ 0.1866070900000000, 0.7179461300000000, 0.7670163800000001 ]
mass: 72.640000
- symbol: Ge # 83
coordinates: [ 0.1866070900000000, 0.7820538700000000, 0.2670163800000000 ]
mass: 72.640000
- symbol: Ge # 84
coordinates: [ 0.8133929100000000, 0.2820538700000000, 0.2329836200000000 ]
mass: 72.640000
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
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.