[QE-users] Format of the interatomic force constant .fc file
Chirantan Pramanik
chirantan.pramanik at weizmann.ac.il
Mon May 5 12:52:32 CEST 2025
Dear All,
I am stuck with the format of the interatomic force constant file obtained by the q2r.x code. Below is a preview of the .fc file. Please help me to understand the entries. I need the interatomic force constant, suppose, only for the atom '205'.
3 205 1 24.3929628 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 'O ' 14578.4728494135
2 'H ' 918.576321654309
3 'Mg ' 21861.0281781861
1 1 0.3979331575 0.0560676797 0.1673411332
2 1 0.2277243673 0.5368424529 0.4453098975
3 1 0.0040276302 0.2539996060 0.3281968570
4 1 0.2898435913 0.5921136775 0.2523408588
5 2 0.4509562975 0.0289531478 0.1179088181
6 2 0.2477296983 0.5641276164 0.3751507566
7 2 -0.0069403429 0.2082433452 0.3897839482
8 2 0.4171220002 0.1310177093 0.1738430996
9 2 0.2119470404 0.4617395668 0.4324314310
10 2 0.9604938315 0.3159579770 0.3398587960
11 2 0.2990175644 0.5194089966 0.2277556166
12 1 0.1951758985 0.3355898083 0.3906863653
13 2 0.2288375766 0.2874222107 0.4406595180
14 2 0.1275110910 0.3047164111 0.3697202421
15 1 0.8872127382 0.4369279315 0.3550340238
16 2 0.8332855945 0.4255109714 0.4064042648
17 2 0.9350263117 0.4881877613 0.3884862353
18 1 0.2351983203 0.7106437284 0.6065521193
19 2 0.7715407151 0.4932240355 0.5860697239
20 2 0.2679265821 0.7670093621 0.6477163633
21 1 0.1767577994 0.2804184727 0.0554235277
22 2 0.1017879168 0.2912094548 0.0388798378
23 2 0.1872449947 0.2048184231 0.0587218911
24 2 0.2443607983 0.3516197609 0.1555817873
25 1 0.2917103393 0.3801126193 0.2091089711
26 2 0.2598761203 0.3576435279 0.2760341214
27 1 0.3070790317 0.2355308866 0.5413186254
28 1 0.1544979284 0.6637017544 0.1123583710
29 2 0.1698853336 0.6184891538 0.0518548045
30 2 0.1723576326 0.7333298191 0.0855074701
31 1 0.4585024759 0.2585459582 0.1644148123
32 1 0.3578935603 0.7223001636 0.8845346614
33 1 0.1998194020 0.8384654042 -0.0041481366
34 1 0.3135312927 0.8664557330 0.7365656398
35 2 0.5171925378 0.2717525060 0.2120175913
36 2 0.4121054343 0.7370422836 0.9379918065
37 2 0.2180405132 0.9102272070 0.0146438539
38 2 0.4013332377 0.3062032473 0.1859702342
39 2 0.3143857257 0.6618398945 0.9085977479
40 2 0.2573812428 0.8104669930 -0.0455526442
41 2 0.3276130016 0.8201321666 0.7964283580
42 1 0.2250286491 0.5723717939 0.9326264105
43 2 0.2503592833 0.4998315242 0.9225145856
44 2 0.1766406155 0.5866638555 0.8743455020
45 1 0.8968632872 0.4701802336 0.6167612636
46 2 0.9001707291 0.5239518233 0.6722861774
47 2 0.9469601845 0.4967492022 0.5646218466
48 2 0.1714431965 0.5173363518 0.7026166976
49 1 0.2255490646 0.4784423877 0.6631686727
50 2 0.2227237751 0.4054580740 0.6851057524
51 2 0.3494440009 0.1722295951 0.5279056488
52 2 0.3565505514 0.2932890914 0.5456616056
53 1 0.1131906619 0.6192152338 0.7600252144
54 2 0.0365761528 0.6296581746 0.7502045747
55 2 0.1465618922 0.6671499113 0.7107219174
56 1 0.9129500713 0.6437827065 0.7279826870
57 2 0.8836407777 0.6671215465 0.7967673370
58 2 0.8972790526 0.6934886953 0.6723218806
59 1 0.0079537743 0.5671176990 0.4652179502
60 1 0.9607588474 0.7135188841 0.1987167561
61 1 0.7131078658 0.7525847410 0.4208638630
62 1 0.0304962174 0.9823479593 0.1330410668
63 2 0.0841572649 0.5683808918 0.4590974598
64 2 0.9070582905 0.6591611441 0.1958633857
65 2 0.6657096321 0.7414609913 0.4804390037
66 2 0.9822426015 0.6383807438 0.4782260860
67 2 1.0230027041 0.6848302427 0.1650062872
68 2 0.6991818829 0.8230545027 0.3933041326
69 2 0.2356619976 0.6214503335 0.2043768299
70 2 0.0272431868 0.9423519166 0.1990030709
71 1 0.8991142829 0.7415605683 0.5289515709
72 2 0.9180360624 0.8146305632 0.5225055346
73 2 0.8334026679 0.7394480763 0.4886356590
74 1 0.6681236460 0.9500766886 0.3403611518
75 2 0.5910865859 0.9420806319 0.3320979157
76 2 0.6951369254 0.9682127314 0.2703275801
77 1 0.6310564193 0.6179748455 0.2819352031
78 2 0.5695644478 0.6561259449 0.2562369583
79 2 0.6652450557 0.6679921573 0.3302094400
80 2 0.0605967665 0.8400767966 0.9556954567
81 1 -0.0117183298 0.8648603743 0.9543364277
82 1 0.1120832438 1.0169245269 0.6028090122
83 1 0.7446517526 0.0098509514 0.1480920098
84 2 0.7863441338 0.9541645761 0.1190196388
85 2 0.7941604881 0.0690419848 0.1538701154
86 1 0.2772561731 0.0666997885 0.8479724146
87 1 0.9787616489 0.9946220765 0.7773001283
88 2 0.2442908941 0.0671227124 0.9169534926
89 2 0.9828451150 0.9505393430 0.8400298247
90 2 0.2505706354 0.1277744100 0.8111114380
91 2 0.9930907536 0.0672440892 0.7989202527
92 2 0.2743714365 0.9256955725 0.7641300716
93 1 0.0195274260 0.2045224436 0.8026128472
94 2 0.9674318972 0.2285617352 0.7506526234
95 2 -0.0004038490 0.2367281663 0.8695514231
96 1 0.7930549397 0.9781274119 0.6791511521
97 2 0.8170750039 0.9674700388 0.6075895796
98 2 0.8585986796 0.9847098883 0.7203531848
99 2 0.0069723424 0.9352267274 0.0769094985
100 2 0.1298338869 0.9553682968 0.5616322748
101 2 0.0723869535 0.9932803535 0.6637686333
102 1 0.4362853947 0.0650638966 0.5050724206
103 2 0.4537637556 0.0336205164 0.5732534365
104 2 0.5021688326 0.0986320291 0.4833194878
105 1 1.0154899922 0.8697394723 0.3171433972
106 1 0.6286927829 0.1377804287 0.4446652198
107 1 0.8132841277 0.5503768840 0.1865175878
108 2 0.9590325928 0.8985551918 0.3598952210
109 2 0.9438785060 0.8025022191 0.9511687989
110 2 0.6509037738 0.0736894713 0.4089718031
111 2 0.9883391210 0.8050545085 0.2822042230
112 2 0.6308809734 0.1927909667 0.3906182026
113 2 0.8371640076 0.5060382716 0.2443566353
114 1 0.8701409134 -0.0403695727 0.4631906478
115 2 0.9027559222 0.0304264051 0.4719202695
116 2 0.8046379635 -0.0309137213 0.4264363668
117 1 0.4254574419 0.4328969622 0.5547450849
118 2 0.4721365042 0.4147399455 0.6130195570
119 2 0.4731200217 0.4413195837 0.4946900083
120 1 0.6953841472 0.5028933767 0.5747877260
121 2 0.2038734686 0.7487129871 0.5471233433
122 2 0.6607797398 0.4518180767 0.6227444213
123 1 0.9078552846 0.1538644379 0.1556003743
124 2 0.9554786133 0.0938793254 0.1449937548
125 2 0.9368937679 0.1890525786 0.2176748110
126 2 0.9398436633 0.2456776316 0.0492603223
127 1 0.9729204602 0.2923860750 -0.0020628409
128 2 0.9300164487 0.3563624296 -0.0042573007
129 1 -0.0251495273 0.1328554756 0.4980118446
130 1 0.6261859359 0.2896333189 0.2973777643
131 2 0.6888774078 0.3007374482 0.2572420977
132 2 0.6135461469 0.3557906817 0.3379225971
133 1 0.4952489900 0.3097712494 0.9562422161
134 1 0.8550419664 0.6852032272 0.9191505150
135 2 0.4887575115 0.2934553399 0.0312268380
136 2 0.4253601340 0.3360655734 0.9370241086
137 2 0.8652164781 0.6148709872 0.9481343296
138 1 0.8457484850 0.4724189921 0.9904909068
139 2 0.8280985138 0.4938328509 0.0624207403
140 2 0.7791097757 0.4556700191 0.9570089630
141 1 0.6425008209 0.4480425434 0.8857483460
142 2 0.5881881368 0.4080118106 0.9234479393
143 2 0.6244376091 0.5217527823 0.8891288250
144 1 0.6984480225 0.1819727557 0.6425346675
145 2 0.6769394983 0.1669338783 0.5701315812
146 2 0.7185446868 0.1136791868 0.6704328025
147 2 0.8195805987 0.2393350364 0.6456527013
148 1 0.8939772995 0.2606161683 0.6443119309
149 2 0.8961930167 0.3372207925 0.6365607817
150 2 0.0327080533 0.0951205796 0.5344244729
151 2 0.9457058614 0.1816348588 0.5507148168
152 1 0.5900065449 0.3713820695 0.6928591491
153 2 0.6186484156 0.3006582476 0.6873968864
154 2 0.6067383752 0.3964480253 0.7642222347
155 1 0.4216435631 0.6146179774 0.6984631288
156 2 0.4889171910 0.6428409305 0.6757971408
157 2 0.4047746504 0.6483481902 0.7650225758
158 1 0.5842233867 0.4564783004 0.4061964762
159 1 0.1668996015 0.8490334551 0.4603751198
160 2 0.6337734782 0.4713366672 0.4642139525
161 2 0.1124094999 0.8510415400 0.4045704128
162 2 0.5932722850 0.5169053248 0.3580327954
163 2 0.2293288109 0.8758713191 0.4278652349
164 2 0.7439213637 0.5751621064 0.2079415848
165 1 0.4232390245 0.6564086268 0.4805447264
166 2 0.4323778637 0.6567174527 0.4057635421
167 2 0.4904882766 0.6761846136 0.5121704823
168 1 0.4557254007 0.9325078149 0.3297064976
169 2 0.4391161082 0.9687657408 0.3955287651
170 2 0.4307448276 0.9807423015 0.2742104326
171 1 0.4525884495 0.7272426349 0.2360127998
172 2 0.3891306887 0.6829424636 0.2386678003
173 2 0.4396247457 0.7930738786 0.2727445028
174 2 0.4862312431 0.7581175276 0.0990880658
175 1 0.5032901656 0.7771223905 0.0268254943
176 2 0.5199447024 0.8525569642 0.0280642648
177 1 0.5999223504 0.6884657034 0.5912454871
178 1 0.2160994253 0.0546143945 0.0581788092
179 2 0.1532793267 0.0316057203 0.0967812756
180 2 0.2776091476 0.0531801334 0.1054852797
181 1 0.6470828819 0.6899167653 0.8925946613
182 1 0.4854385185 0.1036918858 0.8744401195
183 2 0.6019044318 0.7178342975 0.9479871860
184 2 0.4087224315 0.0951688733 0.8708733317
185 2 0.6430823877 0.7417336873 0.8361979352
186 2 0.4963538967 0.1772823077 0.8941151920
187 2 0.7777872048 0.6928502130 0.9182659725
188 1 0.5474547329 0.9850268150 0.0349354771
189 2 0.6161730052 0.0040312777 0.0617462344
190 2 0.5327711148 0.0291151194 -0.0276030665
191 1 0.2936892536 0.3723029865 0.9094888250
192 2 0.2504269459 0.3353942637 0.9624139665
193 2 0.2741241266 0.3388796689 0.8436167558
194 1 0.4914219652 0.9756122947 0.6953843935
195 2 0.4270248995 0.9365048078 0.7121548942
196 2 0.4982584187 0.0285503900 0.7504717796
197 2 0.5875828492 0.8843712025 0.7176081258
198 1 0.6461254873 0.8340199451 0.7250034954
199 2 0.7081876014 0.8788277183 0.7126169967
200 2 0.6436236026 0.6244878813 0.5959373405
201 2 0.6245942443 0.7430617294 0.6425507054
202 1 0.2149734413 0.2642306969 0.7353720690
203 2 0.1414781555 0.2443838974 0.7489588349
204 2 0.2367352827 0.2390530660 0.6660670928
205 3 0.3237868589 0.5680468185 0.5756508260
F
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1 1 2 19
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1 1 1 -4.06550000000E-04
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1 1 1 -2.93720000000E-04
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1 1 2 33
1 1 1 4.66120000000E-04
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1 1 2 38
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1 1 2 40
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1 1 2 41
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1 1 2 42
1 1 1 1.65160000000E-04
1 1 2 43
1 1 1 2.51310000000E-04
1 1 2 44
1 1 1 -7.18220000000E-04
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1 1 1 -3.05373000000E-03
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1 1 1 1.98200000000E-05
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1 1 2 49
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1 1 2 50
1 1 1 -1.10807000000E-03
1 1 2 51
1 1 1 2.51800000000E-05
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1 1 1 -1.22311000000E-03
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1 1 1 1.11282000000E-03
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1 1 1 -8.66840000000E-04
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1 1 1 -1.02975000000E-03
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1 1 2 57
1 1 1 4.08330000000E-04
1 1 2 58
1 1 1 1.78050000000E-04
1 1 2 59
1 1 1 -3.96896500000E-02
1 1 2 60
1 1 1 1.01235000000E-03
1 1 2 61
1 1 1 -1.92225000000E-03
1 1 2 62
1 1 1 3.61380000000E-04
1 1 2 63
1 1 1 2.82203700000E-02
1 1 2 64
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1 1 2 65
1 1 1 1.12498000000E-03
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1 1 1 -8.83050000000E-04
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1 1 1 -7.75730000000E-04
1 1 2 68
1 1 1 5.35800000000E-05
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1 1 1 -7.61617000000E-03
1 1 2 70
1 1 1 -1.71960000000E-04
1 1 2 71
1 1 1 -2.26113000000E-03
1 1 2 72
1 1 1 -3.69140000000E-04
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1 1 1 1.96476000000E-03
1 1 2 74
1 1 1 -4.12050000000E-04
1 1 2 75
1 1 1 6.36510000000E-04
1 1 2 76
1 1 1 3.16980000000E-04
1 1 2 77
1 1 1 -1.77719000000E-03
1 1 2 78
1 1 1 8.47070000000E-04
1 1 2 79
1 1 1 7.69830000000E-04
1 1 2 80
1 1 1 -4.54540000000E-04
1 1 2 81
1 1 1 1.80890000000E-04
1 1 2 82
1 1 1 1.31390000000E-04
1 1 2 83
1 1 1 -4.43630000000E-04
1 1 2 84
1 1 1 7.40700000000E-05
1 1 2 85
1 1 1 3.28920000000E-04
1 1 2 86
1 1 1 7.98500000000E-05
1 1 2 87
1 1 1 1.05160000000E-04
1 1 2 88
1 1 1 -7.90000000000E-07
1 1 2 89
1 1 1 -8.02100000000E-05
1 1 2 90
1 1 1 -3.98500000000E-05
1 1 2 91
1 1 1 2.80000000000E-05
1 1 2 92
1 1 1 -1.53750000000E-04
1 1 2 93
1 1 1 6.85160000000E-04
1 1 2 94
1 1 1 -3.39550000000E-04
1 1 2 95
1 1 1 -1.21870000000E-04
1 1 2 96
1 1 1 9.48300000000E-05
1 1 2 97
1 1 1 2.09780000000E-04
1 1 2 98
1 1 1 1.47050000000E-04
1 1 2 99
1 1 1 -5.34800000000E-05
1 1 2 100
1 1 1 -2.17770000000E-04
1 1 2 101
1 1 1 -9.97800000000E-05
1 1 2 102
1 1 1 -3.33840000000E-04
1 1 2 103
1 1 1 1.14640000000E-04
1 1 2 104
1 1 1 2.60000000000E-04
1 1 2 105
1 1 1 5.64690000000E-04
1 1 2 106
1 1 1 -1.05960000000E-04
1 1 2 107
1 1 1 -4.98640000000E-04
1 1 2 108
1 1 1 4.65300000000E-05
1 1 2 109
1 1 1 -8.48000000000E-05
1 1 2 110
1 1 1 8.93200000000E-05
1 1 2 111
1 1 1 -2.39700000000E-05
1 1 2 112
1 1 1 -2.26600000000E-05
1 1 2 113
1 1 1 1.80407000000E-03
1 1 2 114
1 1 1 -1.68470000000E-04
1 1 2 115
1 1 1 6.77100000000E-05
1 1 2 116
1 1 1 4.67350000000E-04
1 1 2 117
1 1 1 -7.79164000000E-03
1 1 2 118
1 1 1 5.47310000000E-04
1 1 2 119
1 1 1 3.49724000000E-03
1 1 2 120
1 1 1 -3.80642000000E-03
1 1 2 121
1 1 1 -1.90996000000E-03
1 1 2 122
1 1 1 9.01280000000E-04
1 1 2 123
1 1 1 -1.80880000000E-04
1 1 2 124
1 1 1 -9.52600000000E-05
1 1 2 125
1 1 1 3.89100000000E-04
1 1 2 126
1 1 1 -1.83500000000E-05
1 1 2 127
1 1 1 5.55670000000E-04
1 1 2 128
1 1 1 5.34000000000E-06
1 1 2 129
1 1 1 1.73000000000E-04
1 1 2 130
1 1 1 6.49100000000E-05
1 1 2 131
1 1 1 1.76910000000E-04
1 1 2 132
1 1 1 3.74470000000E-04
1 1 2 133
1 1 1 -1.88800000000E-04
1 1 2 134
1 1 1 7.55300000000E-05
1 1 2 135
1 1 1 5.33500000000E-05
1 1 2 136
1 1 1 -1.45560000000E-04
1 1 2 137
1 1 1 -9.62700000000E-05
1 1 2 138
1 1 1 5.78230000000E-04
1 1 2 139
1 1 1 -6.87100000000E-05
1 1 2 140
1 1 1 2.97770000000E-04
1 1 2 141
1 1 1 -5.41420000000E-04
1 1 2 142
1 1 1 4.61400000000E-05
1 1 2 143
1 1 1 8.34300000000E-05
1 1 2 144
1 1 1 -7.52470000000E-04
1 1 2 145
1 1 1 3.58310000000E-04
1 1 2 146
1 1 1 2.82670000000E-04
1 1 2 147
1 1 1 1.12734000000E-03
1 1 2 148
1 1 1 4.85520000000E-04
1 1 2 149
1 1 1 1.37620000000E-04
1 1 2 150
1 1 1 -4.06990000000E-04
1 1 2 151
1 1 1 -7.09600000000E-05
1 1 2 152
1 1 1 -2.08084000000E-03
1 1 2 153
1 1 1 5.20400000000E-05
1 1 2 154
1 1 1 2.68330000000E-04
1 1 2 155
1 1 1 -6.50700000000E-04
1 1 2 156
1 1 1 5.97250000000E-04
1 1 2 157
1 1 1 -7.48200000000E-04
1 1 2 158
1 1 1 -3.19596000000E-03
1 1 2 159
1 1 1 8.65850000000E-04
1 1 2 160
1 1 1 1.29214000000E-03
1 1 2 161
1 1 1 -8.47080000000E-04
1 1 2 162
1 1 1 5.16700000000E-04
1 1 2 163
1 1 1 -4.35700000000E-04
1 1 2 164
1 1 1 1.44527000000E-03
1 1 2 165
1 1 1 -1.44670200000E-02
1 1 2 166
1 1 1 3.10464000000E-03
1 1 2 167
1 1 1 3.27366000000E-03
1 1 2 168
1 1 1 -2.17400000000E-04
1 1 2 169
1 1 1 -2.64900000000E-05
1 1 2 170
1 1 1 -2.05410000000E-04
1 1 2 171
1 1 1 -8.74160000000E-04
1 1 2 172
1 1 1 2.08776000000E-03
1 1 2 173
1 1 1 3.53780000000E-04
1 1 2 174
1 1 1 1.04190000000E-04
1 1 2 175
1 1 1 -4.59220000000E-04
1 1 2 176
1 1 1 2.20920000000E-04
1 1 2 177
1 1 1 -3.69843000000E-03
1 1 2 178
1 1 1 3.15660000000E-04
1 1 2 179
1 1 1 -4.29740000000E-04
1 1 2 180
1 1 1 -2.87360000000E-04
1 1 2 181
1 1 1 -7.12460000000E-04
1 1 2 182
1 1 1 -7.25000000000E-06
1 1 2 183
1 1 1 2.39340000000E-04
1 1 2 184
1 1 1 -8.80700000000E-05
1 1 2 185
1 1 1 1.30650000000E-04
1 1 2 186
1 1 1 -3.86300000000E-05
1 1 2 187
1 1 1 5.82870000000E-04
1 1 2 188
1 1 1 -2.87690000000E-04
1 1 2 189
1 1 1 3.11860000000E-04
1 1 2 190
1 1 1 -4.66000000000E-06
1 1 2 191
1 1 1 -3.23770000000E-04
1 1 2 192
1 1 1 -3.02340000000E-04
1 1 2 193
1 1 1 -9.67000000000E-05
1 1 2 194
1 1 1 -3.26140000000E-04
1 1 2 195
1 1 1 3.28800000000E-05
1 1 2 196
1 1 1 2.91300000000E-05
1 1 2 197
1 1 1 1.25600000000E-04
1 1 2 198
1 1 1 -8.56190000000E-04
1 1 2 199
1 1 1 6.28640000000E-04
1 1 2 200
1 1 1 5.41950000000E-04
1 1 2 201
1 1 1 -2.91500000000E-05
1 1 2 202
1 1 1 1.45430000000E-04
1 1 2 203
1 1 1 -4.89710000000E-04
1 1 2 204
1 1 1 -2.27590000000E-04
1 1 2 205
1 1 1 -2.61232900000E-02
1 1 3 1
1 1 1 8.79100000000E-05
1 1 3 2
1 1 1 -3.18370000000E-04
1 1 3 3
1 1 1 3.95863710000E-01
1 1 3 4
1 1 1 -1.95960000000E-04
1 1 3 5
1 1 1 5.14980000000E-04
1 1 3 6
1 1 1 1.05027000000E-03
1 1 3 7
1 1 1 -7.99427500000E-02
1 1 3 8
1 1 1 1.08470000000E-04
1 1 3 9
1 1 1 1.35997000000E-03
1 1 3 10
1 1 1 -2.95062450000E-01
1 1 3 11
1 1 1 2.81690000000E-04
1 1 3 12
1 1 1 -4.66057600000E-02
1 1 3 13
1 1 1 1.78635000000E-03
1 1 3 14
1 1 1 3.05575900000E-02
1 1 3 15
1 1 1 -3.75584000000E-03
1 1 3 16
1 1 1 1.61279000000E-03
1 1 3 17
1 1 1 -8.32986000000E-03
1 1 3 18
1 1 1 1.19440000000E-04
1 1 3 19
1 1 1 2.59650000000E-04
1 1 3 20
1 1 1 1.09550000000E-04
1 1 3 21
1 1 1 1.11984000000E-03
1 1 3 22
1 1 1 -1.86803000000E-03
1 1 3 23
1 1 1 -3.25600000000E-05
1 1 3 24
1 1 1 -8.49710000000E-04
..............................................................and so on...
Regards,
Chirantan
Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel
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