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selectedXTB.csv
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selectedXTB.csv
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path2xyz GyRadius XTBEnergy Dipole xyzs XTB_MBTR_klabel
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_0_1_0_2_0/calc-LM/112_1_490.xyz 2.13423085396 20.30669324719956 2.106 112_1_490.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_1_0_0_1_1/calc-LM/112_3_941.xyz 2.07958549591 24.71061416010167 4.618 112_3_941.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_1_0_0_1_1/calc-LM/112_3_311.xyz 2.11338981726 22.3343003280052 2.1069999999999998 112_3_311.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_1_0_1_0_0_2_0/calc-LM/112_5_12.xyz 2.29346895491 22.26847463390285 4.092 112_5_12.xyz 1
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_0_1_0_2_0/calc-LM/112_1_435.xyz 2.12792333837 21.58210528970311 6.376 112_1_435.xyz 1
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_1_0_0_1_1_1_0/calc-LM/112_4_808.xyz 2.463839225 26.08241158500353 4.245 112_4_808.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_1_0_0_1_1/calc-LM/112_3_867.xyz 2.09594562053 21.667070008297262 1.45 112_3_867.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_0_1_0_2_0/calc-LM/112_1_102.xyz 2.0953860823099997 12.306894760703571 3.055 112_1_102.xyz 12
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_1_0_0_1_1_1_0/calc-LM/112_4_102.xyz 2.12455233133 22.724548175104403 3.548 112_4_102.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_1_0_0_1_1/calc-LM/112_3_780.xyz 2.22313668114 22.90596102700206 3.8139999999999996 112_3_780.xyz 1
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_0_1_1_0_1/calc-LM/112_2_333.xyz 2.18034294773 21.54627452579905 2.4090000000000003 112_2_333.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_1_0_0_1_1/calc-LM/112_3_645.xyz 2.09003934763 24.897486340300702 2.478 112_3_645.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_0_1_0_2_0/calc-LM/112_1_360.xyz 2.1121200739700003 20.249464426404046 5.261 112_1_360.xyz 12
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_1_0_0_1_1/calc-LM/112_3_865.xyz 2.13874872623 25.08580179119877 2.5340000000000003 112_3_865.xyz 1
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_1_0_0_1_1/calc-LM/112_3_767.xyz 2.18473717146 23.038051671502966 3.261 112_3_767.xyz 1
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_0_1_1_0_1/calc-LM/112_2_857.xyz 1.9952423486099997 16.491689530799793 4.03 112_2_857.xyz 12
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_1_0_1_0_1_0_1/calc-LM/112_6_626.xyz 2.07455285403 18.93652734569893 4.773 112_6_626.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_1_0_0_1_1/calc-LM/112_3_349.xyz 2.10389186007 22.729379994402905 2.474 112_3_349.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_0_1_0_2_0/calc-LM/112_1_968.xyz 2.17814714762 22.45396629429913 1.138 112_1_968.xyz 11
/homeappl/home/kubeckaj/wrk/SYS_1MSA_1A_2W/XTB/XTB_0_1_0_1_0_2_0/calc-LM/112_1_747.xyz 2.0959638625099997 21.667070008297262 1.4580000000000002 112_1_747.xyz 11