,i_shell,R,Rx,Ry,Rz,ilayer2,Zimp1,Zimp2,num_neighbors,m1,m2,m01,m02,J,J_data_uuid
0,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,25,25,6,4.4233538548929,0.015212091563352,4.4904055249899,4.4904055249899,-2.6325598572556665,b624a330-5bfc-4bea-ab9f-9ddcf668cb72
1,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,21,6,-2.371061290285e-05,1.5630680004319e-05,8.2190732220155e-08,8.2190732220155e-08,5.591027145949667e-10,ef454a29-7cea-46a1-91a5-f3a3d7be55c0
2,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,22,6,-1.6511105178196e-05,5.8149287163189e-08,8.2190732220155e-08,0.83298144040855,4.520384288184624e-09,192eb738-0d56-4e17-a60d-4f200d53a7fa
3,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,23,6,0.0074725037661976,0.026532976769947,8.2190732220155e-08,2.6202297786478,0.0542088130578658,c52ada97-1b6b-4e4b-80c9-9aaea28c77df
4,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,24,6,0.0034946068174475,0.020779528096321,8.2190732220155e-08,3.7929469134757,0.019874015477979474,19c94a99-c2f3-4b00-9a52-5f530293076e
5,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,25,6,0.0037359330235597,0.013973810907925,8.2190732220155e-08,4.4904055249899,0.015168744753130958,d3cbd352-bf51-4c55-a108-b8e4eea65136
6,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,26,6,0.0034329702298512,0.0062529974077761,8.2190732220155e-08,3.5035765399654,0.015431830181379965,a0f7d98d-d19a-45da-b2a0-94742bb3cf8a
7,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,27,6,-0.000342105201391,0.0003449900715301,8.2190732220155e-08,2.2389358331395,0.003136620930186944,8145061d-370c-421d-a421-d33f650ba630
8,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,28,6,0.0012750337705143,-0.00010075551807154,8.2190732220155e-08,1.0832042664999,0.006870144906629378,9b0dd436-043c-4a34-82bc-9c1ccfe166a1
9,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,29,6,-4.2542361576858e-05,6.1517446947601e-07,8.2190732220155e-08,9.5511891728961e-09,-3.501051893171538e-10,65faf3f9-ea14-4883-be39-484678ab8818
10,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,30,6,-1.4624772806671e-05,-7.0149928639296e-06,8.2190732220155e-08,8.9033332706379e-08,-1.7525455241872253e-09,6c679d52-0824-4a24-92a9-974c0ca111bc
11,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,39,6,-2.6992682651938e-05,1.9660086200801e-05,8.2190732220155e-08,2.7140639957679e-08,4.4857524717931204e-10,3275f0c7-2d31-4a9c-93f7-53db13080e40
12,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,40,6,-4.2360231652161e-05,3.2739527828785e-06,8.2190732220155e-08,1.8400895287485e-06,5.542861319356019e-08,471a4d4e-33b1-4302-a2c4-f12174959d4b
13,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,41,6,0.0091658310468713,0.024203429841949,8.2190732220155e-08,1.2277742187238,0.06917507219629657,ecbac771-9755-4dfa-a95c-d1cc0d40a258
14,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,42,6,0.010871188229256,0.039078120994481,8.2190732220155e-08,2.6405291755109,0.12776199227478685,ce239aac-2a6b-466b-a8fc-0d062254c849
15,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,43,6,0.0073144767775576,0.024776073095094,8.2190732220155e-08,2.8492888899426,0.07332671003208006,043b46b5-d124-40c1-83f8-12c470ee7a2c
16,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,44,6,-0.00026864234039681,0.0025130914454189,8.2190732220155e-08,0.70275621539653,0.0018283974339342913,3be8e3b3-89c3-4492-a1b1-29d622cd6231
17,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,45,6,-4.0167636209176e-05,2.7509360196465e-06,8.2190732220155e-08,2.4861320575553e-06,-9.509748937501848e-09,bb717919-9807-4ef4-b2b9-16c90fc882ff
18,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,46,6,0.0023867970716765,0.0013632196632418,8.2190732220155e-08,2.3625545964023e-13,0.007637368902414285,32a6456e-df22-46cb-ae76-3742515fedf4
19,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,47,6,-4.4317620474188e-05,3.1139394047752e-06,8.2190732220155e-08,1.1827699708533e-08,4.0675512394353453e-10,9e8c55b1-e1bc-4ddb-906c-0db22090b391
20,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,21,48,6,-1.839461272013e-05,-3.8169229986673e-06,8.2190732220155e-08,1.3570550905229e-08,-1.0858504563070535e-09,ee79652e-3a2c-4169-9095-7702e4af249b
21,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,22,6,0.50972818354917,0.0057947691637253,0.83298144040855,0.83298144040855,8.589752764779298,010ff70e-2669-4d0e-9ed9-41045c106c11
22,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,23,6,0.32401405738483,0.027185029416944,0.83298144040855,2.6202297786478,8.58721803091658,a3da08b6-7a1b-4b59-8d9f-fc2daeb9cda3
23,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,24,6,0.23642092998065,0.021100983772102,0.83298144040855,3.7929469134757,4.00076159873634,0d22660c-a9f2-49c0-a7b3-dc7a1e193b5e
24,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,25,6,0.06901081658262,0.013958922994003,0.83298144040855,4.4904055249899,0.5910067818976282,a0f3c364-5555-4c59-aaf0-224ccf33d0e0
25,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,26,6,-0.1203719346303,0.0060295124466635,0.83298144040855,3.5035765399654,1.1348150892888773,e67c6202-91de-4627-b766-977ee0959fef
26,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,27,6,0.11356975417737,0.00071150129802,0.83298144040855,2.2389358331395,1.220499890812119,85b11a47-7674-48b9-b88b-aea556bcee8e
27,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,28,6,-0.012227051953663,-0.00020772492824594,0.83298144040855,1.0832042664999,0.02044025511259108,6f92dc87-82f1-4250-93aa-a7c9b37cc224
28,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,29,6,0.00027348908307312,2.1105388365861e-06,0.83298144040855,9.5511891728961e-09,-2.018482496886134e-08,bfdcf7b8-b51e-4c31-a14f-ce599d020026
29,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,30,6,0.00043716383400838,-7.7642172879866e-06,0.83298144040855,8.9033332706379e-08,5.46909469667252e-09,655cfc36-146b-492b-b52b-61cbbe319108
30,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,39,6,0.0019733341349941,1.8117948132335e-05,0.83298144040855,2.7140639957679e-08,-1.535743070111213e-08,1a961af9-3ec5-4b3a-b811-5d5064ce6fe6
31,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,40,6,0.22423941299654,0.00061482187477013,0.83298144040855,1.8400895287485e-06,1.6788212596885694,110c80d4-2f3d-46e9-be6b-8d1aea850792
32,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,41,6,0.66264060850913,0.028583634559283,0.83298144040855,1.2277742187238,19.971075515733574,877e8a99-d9d4-4127-ad3d-003a80ef0953
33,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,42,6,0.20690678866673,0.038518185124656,0.83298144040855,2.6405291755109,3.3412523519431203,f8ba1d64-246d-4a8b-ad5c-e41e7e21be40
34,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,44,6,-4.320375785527e-05,-1.3565687198014e-06,0.83298144040855,0.70275621539653,5.5315253790836065e-06,aa07e7f3-1ad8-454c-b040-4afa6dcb6110
35,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,45,6,0.00042472060295284,4.7308507670207e-06,0.83298144040855,2.4861320575553e-06,3.630485417629784e-06,6b3e8a74-0552-4a89-9a23-b18f003b36e7
36,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,46,6,0.054856987252494,0.0010167299565194,0.83298144040855,2.3625545964023e-13,0.2712932045192837,036c7c93-c47c-4617-aae8-7f4b45ec0495
37,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,47,6,0.00030002047001743,4.692218974145e-06,0.83298144040855,1.1827699708533e-08,-2.137539970901913e-09,e84b1b2d-55dc-48af-ac59-75b40aa63950
38,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,22,48,6,0.00048759858808034,-4.2131494204511e-06,0.83298144040855,1.3570550905229e-08,1.4273958381913784e-09,5e5d6068-fa9e-4d66-9e2f-a24adc9b9637
39,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,23,6,2.5958756515482,0.025503251696722,2.6202297786478,2.6202297786478,12.095709014222628,5c25a58d-d3f1-4b49-9636-4449d065add9
40,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,24,6,2.6048235233875,0.020604229099358,2.6202297786478,3.7929469134757,12.78783362001541,802419f2-11f6-4858-bf11-b496d70b6c51
41,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,25,6,2.5971193907892,0.013719742656577,2.6202297786478,4.4904055249899,0.05804767516739556,4ab85aa8-8c31-46a8-ac47-fe3498da6b98
42,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,26,6,2.6032003165766,0.0060883254097386,2.6202297786478,3.5035765399654,-17.377938938458637,79225513-bbdc-4ee1-a902-4def4c9109c7
43,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,27,6,2.5830845202799,0.00059849434722703,2.6202297786478,2.2389358331395,10.891062943759332,6ea0c5e8-de31-4903-8dd2-58cc8b5663e2
44,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,28,6,2.582889760059,-0.00029026173961333,2.6202297786478,1.0832042664999,-10.702771321813819,299bd1e8-81c9-46a1-8647-8bea7d9378cf
45,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,29,6,2.5678338456489,-0.00027146716954651,2.6202297786478,9.5511891728961e-09,0.22837111737846794,b6a5048d-281a-4e61-bd52-609c16e1e5f2
46,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,30,6,2.5969825462895,-4.7462366536966e-06,2.6202297786478,8.9033332706379e-08,0.030629812446962838,a32398e2-2e7f-43bd-8bc2-5596204b4051
47,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,39,6,2.6290322190918,0.00052650483721961,2.6202297786478,2.7140639957679e-08,0.021328009498561642,40590936-8197-44d2-9725-46d27388d5d8
48,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,40,6,2.610315716111,0.00015567738338995,2.6202297786478,1.8400895287485e-06,0.6102205268527113,4b8e700a-de9f-473c-9a25-c284618588f9
49,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,41,6,2.6207283580311,0.021952330330767,2.6202297786478,1.2277742187238,17.339423905662702,37c4f066-aef6-416c-b6d7-7d1708e160e5
50,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,42,6,2.6204073763822,0.038466331453048,2.6202297786478,2.6405291755109,-1.2698229384774453,624c7b50-2768-4269-9cdf-1570d849e780
51,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,43,6,2.629727251979,0.025269017446695,2.6202297786478,2.8492888899426,-6.662566183349209,bbf32e6a-b21c-4d74-bc2a-6544ca1547c8
52,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,45,6,2.601120471004,-0.00015985032382804,2.6202297786478,2.4861320575553e-06,2.7066340089369487,fe90915a-bee7-409b-8b66-977aefd3be57
53,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,46,6,2.5851889388738,-0.0011078605849952,2.6202297786478,2.3625545964023e-13,2.5750991963658896,1315e579-a8e0-48fb-bdde-5337cd8d972f
54,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,47,6,2.5710709650054,-0.00027423807294213,2.6202297786478,1.1827699708533e-08,0.0213510433079533,0240b677-9e31-42b1-b6f8-ec2e31ae5184
55,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,23,48,6,2.6005534234375,-4.667679416126e-05,2.6202297786478,1.3570550905229e-08,0.006462262990293848,f03bace0-a919-4706-aceb-ab3fcbb73ea9
56,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,24,24,6,3.7954655317509,0.020491660675107,3.7929469134757,3.7929469134757,5.076924338746355,57786ec9-22a2-4ff6-9e51-5177ffb0891c
57,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,24,25,6,3.7891617657987,0.014064197817612,3.7929469134757,4.4904055249899,0.3187327511188071,cde82b55-ecdc-4995-97fd-639a9272b698
58,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,24,26,6,3.7940573628792,0.0064344099057579,3.7929469134757,3.5035765399654,-9.1938831729847,2ec2cfee-802f-4c7e-a121-27873fff330b
59,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,24,27,6,3.7902459387041,0.00049149922193048,3.7929469134757,2.2389358331395,9.409908169718522,090d1b08-e013-4770-8edf-d76e157d7ad3
60,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,24,28,6,3.7800972071313,4.6421297712484e-05,3.7929469134757,1.0832042664999,-5.120083080848436,d84fa777-be18-4c55-ba29-843d77ddc6b2
61,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,24,29,6,3.7702686114319,5.7067987976778e-05,3.7929469134757,9.5511891728961e-09,0.009579895957901157,e9966979-4397-4488-8499-e096eced6059
62,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,24,30,6,3.7849183322426,0.00019483939203557,3.7929469134757,8.9033332706379e-08,0.013078396303750633,0bf068d3-1dfc-482a-800b-e2f96be4e93e
63,0,4.13798041460554,-2.068990202273,-3.5835961623148,1.7763568394002505e-15,2,24,39,6,3.8143850728809,0.00076518393429836,3.7929469134757,2.7140639957679e-08,0.0110049129269503,b06f89ba-75a9-4983-a2ac-5a6c5480737d
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