vec_a 10.4750131209 0.0074945479 6.0184608422
vec_b 3.4946775898 9.8589706564 6.0255313875
vec_c -0.0041932869 0.0056951355 12.0441857821
NAtomConfig 112
AtomConfig
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M 0.000 0.0582732448 0.0664954263 0.5606069118
M 0.000 0.2506318052 0.2511282634 0.4978612121
M 0.000 0.4450561451 0.9335948139 0.4356412421
M 0.000 0.0584250198 0.5613591711 0.0678808514
M 0.000 0.0553095474 0.5654836435 0.5614314276
M 0.000 0.5668408130 0.0585482679 0.5614869878
M 0.000 0.2497254449 0.2505765770 0.2492979165
M 0.000 0.2512751163 0.2487884065 0.0020389988
M 0.000 0.4999556302 0.2506654501 0.2491400524
M 0.000 0.5016272569 0.2524704348 0.7487740505
M 0.000 0.2540027099 0.4994621543 0.7484567155
M 0.000 0.2515277330 0.7485454557 0.2482500553
M 0.000 0.2517739207 0.7484923012 0.0015753281
M 0.000 0.5014111718 0.7478818012 0.2513339572
M 0.000 0.2509180569 1.0017455194 0.2480675515
M 0.000 0.2539039793 0.7475869619 0.7494005413
M 0.000 0.2534923819 0.7477956969 0.4992191684
M 0.000 0.5037719002 0.7466087113 0.7500405867
M 0.000 0.2514116597 1.0001926169 0.7496915501
M 0.000 0.7459196329 0.2512757615 0.2511225734
M 0.000 1.0011778648 0.2518359306 0.2518089850
M 0.000 0.7481599536 0.5000831241 0.2556679312
M 0.000 0.7468012675 0.2570938673 0.7466103770
M 0.000 0.7484084606 0.2578169489 0.4986218891
M 0.000 0.7470352945 0.5024899912 0.7474828060
M 0.000 0.7485667456 0.7463422972 0.2556082321
M 0.000 1.0008121288 0.7457471171 0.2519648965
M 0.000 0.7468202502 1.0008098692 0.2506062256
M 0.000 0.7448199295 0.7467542216 0.7504046753
M 0.000 0.7490917531 0.7457915790 0.5010663420
M 0.000 1.0015702510 0.7491006786 0.7494400019
M 0.000 0.7483821690 1.0018191486 0.7505102165
M 0.000 0.9338941658 0.4374437702 0.9411655141
M 0.000 0.9337530612 0.9403517298 0.4347265011
M 0.000 0.9351112776 0.9378419677 0.9427321215
M 0.000 0.5672266193 0.5611448708 0.5609476772
M 0.000 0.4433543687 0.4365377549 0.4347635528
M 0.000 0.4415096285 0.4365542800 0.9361920742
M 0.000 0.4384725780 0.9365482324 0.9381703035
M 0.000 0.9305797289 0.4416311338 0.4367067389
M 0.000 0.5626842519 0.0615576552 0.0628149867
M 0.000 0.5634593812 0.5638250791 0.0597413947
M 0.000 0.2486271125 0.5019956170 0.2488417337
M 0.000 0.2526963638 0.2476288033 0.7494586407
M 0.000 0.7423050103 0.2509453035 0.0024742860
M 0.000 0.9982166764 0.2541166390 0.7441484336
M 0.000 0.7417290074 0.7470412006 0.0107672047
O -1.105 0.1367792414 0.1298142651 0.1286761357
O -1.105 0.3693775061 0.3689995683 0.1414578915
O -1.105 0.1414881263 0.3677249137 0.3710121938
O -1.105 0.3681773725 0.1449830713 0.3695416192
O -1.105 0.3590886122 0.1300495698 0.1309274188
O -1.105 0.1379321248 0.3558714614 0.1276843418
O -1.105 0.1388918945 0.1275073825 0.3555928735
O -1.105 0.3697391596 0.3673905526 0.3715061263
O -1.105 0.1356075660 0.1298671946 0.6289057570
O -1.105 0.3687363018 0.3702752798 0.6417481519
O -1.105 0.1403324643 0.3723248935 0.8697718128
O -1.105 0.3694693105 0.1423630860 0.8695917884
O -1.105 0.3575077846 0.1300302657 0.6289503984
O -1.105 0.1344563988 0.3564279362 0.6280581421
O -1.105 0.1329227902 0.1309221230 0.8548579266
O -1.105 0.3682083943 0.3697837733 0.8698708403
O -1.105 0.1373766318 0.6293277271 0.1264777955
O -1.105 0.3679197048 0.8693733930 0.1426883286
O -1.105 0.1408478684 0.8693540545 0.3704742034
O -1.105 0.3684932332 0.6421079101 0.3697826757
O -1.105 0.3602076478 0.6312908521 0.1294329564
O -1.105 0.1366872969 0.8548800559 0.1291168233
O -1.105 0.1380198278 0.6289439247 0.3566260944
O -1.105 0.3669437490 0.8680757248 0.3691282522
O -1.105 0.1350444612 0.6293318309 0.6291938809
O -1.105 0.3663946053 0.8687974976 0.6460493206
O -1.105 0.1415548867 0.8696881772 0.8685184423
O -1.105 0.3679517536 0.6420207923 0.8701278779
O -1.105 0.3585724836 0.6303638625 0.6306308550
O -1.105 0.1354882663 0.8552898475 0.6294426725
O -1.105 0.1351857214 0.6294315712 0.8559610017
O -1.105 0.3678595796 0.8702235787 0.8698551845
O -1.105 0.6241379419 0.1341814761 0.1295169045
O -1.105 0.8694897532 0.3680883450 0.1370003318
O -1.105 0.6405985816 0.3666258454 0.3670693453
O -1.105 0.8695864438 0.1364767116 0.3691524342
O -1.105 0.8537135566 0.1358588976 0.1304559062
O -1.105 0.6273263425 0.3600413644 0.1328880902
O -1.105 0.6270882515 0.1369485249 0.3564373448
O -1.105 0.8735334840 0.3697545745 0.3698828550
O -1.105 0.6273457404 0.1311821505 0.6342485062
O -1.105 0.8770923316 0.3673343705 0.6380564736
O -1.105 0.6399404714 0.3679726197 0.8749385283
O -1.105 0.8746504433 0.1363256532 0.8711492967
O -1.105 0.8554139698 0.1292048080 0.6328468768
O -1.105 0.6215240529 0.3629355473 0.6329347621
O -1.105 0.6265004231 0.1291293088 0.8609789929
O -1.105 0.8745645194 0.3665849800 0.8730878948
O -1.105 0.6251848635 0.6331888469 0.1295377197
O -1.105 0.8726168604 0.8713043754 0.1348481817
O -1.105 0.6453815778 0.8695044188 0.3687839681
O -1.105 0.8733357649 0.6372565256 0.3703957277
O -1.105 0.8566402497 0.6342900733 0.1257156932
O -1.105 0.6249443819 0.8613917571 0.1298535234
O -1.105 0.6213528224 0.6332840217 0.3626491997
O -1.105 0.8729607628 0.8720573215 0.3716566810
O -1.105 0.6216344650 0.6328127343 0.6322233603
O -1.105 0.8729881984 0.8731806057 0.6373985290
O -1.105 0.6417466278 0.8694908081 0.8709736002
O -1.105 0.8750683459 0.6370967609 0.8700153367
O -1.105 0.8567597798 0.6319229253 0.6306795449
O -1.105 0.6257568142 0.8573480636 0.6320841061
O -1.105 0.6241004170 0.6308933946 0.8630505205
O -1.105 0.8731081052 0.8716878264 0.8676336706
SupercellExpansion 1 1 1
ChopLevel 8
RGFindFactor 1
OutputPrefix CCS03_formalcharge_001
verbose(Yes1No0) 0
CreateRecipeStrictMode(Yes1No0) 0
PrintTheStablestUnstablest(Yes1No0) 1
RunningIndexDelta(Negative:TargetCPUTimeInSec) -600
RunningIndexMonitor(No-1) 10000
Swap(NotSteepest2Yes1No0;For_PrintTheStablestUnstablest=1_Only) 1
MaxSwap(NoLimit-1) 100
RestartRecipeFilename(IfNo;none) none
==========================================================================================================================================================
NRecipe 1
==========================================================================================================================================================
kind=oxidation=random_pickup=random_pickup_trial=[[[to_which(kind;"vac"->delete)=to_which(oxidation)=to_which(number)]]]
==========================================================================================================================================================
M 0.000 48 1 Mn 1.512 12 Cr 1.708 13 Ni 1.300 14 Rh 1.353 9
==========================================================================================================================================================
NEnergyTableLine(if-1,auto) 1
==========================================================================================================================================================
-1000000000000000000000000000 0 X
==========================================================================================================================================================
Tips on SWAP: "STOPSWAP.txt" created during swap() will abort swap() in the middle of swap().