forked from materialsproject/pymatgen
/
POSCAR.symbols_natoms_multilines
117 lines (116 loc) · 6.24 KB
/
POSCAR.symbols_natoms_multilines
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
109
110
111
112
113
114
115
116
117
Cr16 Fe35 Ni2
1.00000000000000
8.5415010000000002 -0.0077670000000000 -0.0007960000000000
-0.0077730000000000 8.5224019999999996 0.0105580000000000
-0.0007970000000000 0.0105720000000000 8.5356889999999996
Fe Cr Fe Cr Fe Cr Fe Cr Fe Cr Fe Cr Fe Cr Fe Ni Fe Cr Fe Cr
Fe Ni Fe Cr Fe
1 1 2 4 2 1 1 1 2 1 1 1 4 1 1 1 5 3 6 1
2 1 3 2 5
Direct
0.9965215052224874 0.0062947006283242 0.9939517794385151
0.9948989069348360 0.0026230635060654 0.3346501457656940
0.9996635118981597 -0.0065103575425204 0.6668515484196873
1.0003517572202223 0.3349392172598404 1.0055496455695216
0.0020143749517210 0.3357260823280235 0.3324816452555659
0.9140912757839255 0.2464942797205594 0.7539019578873907
0.9983222260635422 0.6634817003033874 1.0001817398851822
0.9991152130913062 0.6608968017693647 0.3354749502514032
1.0009678114482636 0.6657061419168899 0.6664970596422340
0.3323108579379797 0.9989621663955828 1.0001110769081814
0.3319708678482361 0.0037706654158815 0.3370066798848314
0.3331874074606723 -0.0002847189801813 0.6663753197721090
0.3343445756123807 0.3358199782968558 0.0015657414851094
0.3315102230255884 0.3305185054514665 0.3342322781889071
0.3323935776107206 0.3339443543582444 0.6656978480551632
0.3315626168902838 0.6611668793606281 0.0025151562147503
0.3311750091235879 0.6646644043206290 0.3369469115856913
0.3296813526012618 0.6647157510971209 0.6682477169397728
0.6722577497031269 0.0046502424216786 0.9932555052697576
0.6670690993526157 0.0002847216716044 0.3338269828362563
0.6754235057704558 0.0087866581343894 0.6709789055909842
0.6748000008688692 0.3309661107937791 0.9899264749257154
0.6678127121813926 0.3349174567584150 0.3295709106152604
0.6593202272885750 0.3330773130222878 0.6676885461481006
0.6679952483540057 0.6642939916287174 0.9972477508698444
0.6686777105956184 0.6645964828436417 0.3334113622278676
0.6659891604728879 0.6665390337635836 0.6679103343276549
0.1654337764855361 0.1655426623198021 0.1670734674542086
0.1576657995875754 0.1731924445320728 0.5107348980959199
0.1723567486213433 0.1669054741041130 0.8331948062035835
0.1659099313733725 0.5031148427147597 0.1658749548080084
0.1635664106689219 0.4960589226880494 0.5006039958000067
0.1636570792243579 0.4961229846269318 0.8334533246219645
0.1665122452320921 0.8335960855713512 0.1691910218269686
0.1652049638777165 0.8343793132313095 0.4989847555891381
0.1669764175342841 0.8316220375817654 0.8358175727268714
0.5025829404830299 0.1661547705448629 0.1641883853735450
0.5000904000929105 0.1665065789637498 0.5004863297496981
0.4968367621518829 0.1669581778303240 0.8336952699154822
0.4948772223984174 0.5007405002668163 0.1660765705074234
0.4995823982264874 0.5003843577100641 0.4986694185225279
0.4964926777131435 0.4991929604573188 0.8326152657529264
0.5027392140064185 0.8347105331281136 0.1665393641952662
0.5012989282061631 0.8334888760220879 0.4992259573938738
0.4985265046784526 0.8340679764045923 0.8339217458472463
0.8331475353216516 0.1671019906489005 0.1651475870373461
0.8355427373868025 0.1686720926746176 0.4846511428552670
0.8355564893989544 0.4968490046822621 0.1724845726154192
0.8371307439809039 0.4913793531044265 0.5111033417797927
0.8367089806295400 0.5049111982117139 0.8310073844542742
0.8338404519495328 0.8344054448419644 0.1668268066703564
0.8329109702269575 0.8309700726970568 0.4995114704333242
0.8357194215683834 0.8320642904388155 0.8312264544644345
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00