Skip to content

Latest commit

 

History

History
263 lines (261 loc) · 13 KB

CONTCAR.MD

File metadata and controls

263 lines (261 loc) · 13 KB

form=[Ge2.000 Li20.000 P4.000
1.00000000000000
8.8250123289779498 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.6838222594568979 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.7603969760152687 Li Ge P S 20 2 4 24 Direct 0.3357783513961399 0.7739828594557782 0.3672834884990224 0.0290112050419558 0.0414953692694602 0.2879634182201094 0.5768635229874245 0.3839191753301000 0.2958481498696328 0.2745344706898283 0.2839537151422422 0.2629381212642712 0.7358103611146707 0.3183989122182321 0.7568533380391440 0.4907786872034189 0.5295128236884434 0.7860312815738347 0.2920172383047513 0.2532533924943058 0.5695285577309144 0.7391317131133675 0.7512029567915970 0.8931289346018489 0.0377095283523395 0.0546407303764035 0.7755012783071976 0.5633614829509431 0.9394170141069450 0.0915075428782621 0.5332147814731167 0.0332915561930743 0.5993717003586777 0.2841321416731222 0.7641377674182213 0.7658272852925658 0.0642133130955536 0.4660016080863704 0.4830566982272746 0.7412993577140621 0.7429686437505815 0.2581318947695004 0.2439688139626811 0.2318859674682663 0.9940882123482256 0.7106160185118884 0.2433582349329832 0.0551228431997413 0.1880896259634668 0.7505232352719953 0.9807966177834830 0.8011283967671252 0.7507329077021516 0.6210540054495474 0.9412006405625603 0.5124501122125579 0.9928794316986459 0.8048409527553793 0.2460434218579370 0.4256877485178151 0.4814268272670148 0.0200913689057150 0.8375879353035514 0.9929286166976732 0.5183973122084446 0.2329738245209462 0.5359018086111297 0.0326030552441084 0.3461190207538505 0.4781048897542132 0.4935822288373636 0.0477615993607424 0.0100795902060289 0.0045594957713659 0.5560177267110025 0.0399513275913087 0.5114369337279414 0.7229908239192875 0.9765918011105009 0.8277315003015645 0.4508140006893357 0.0492710193573888 0.1992766712488604 0.4475372228625676 0.8341339950922659 0.0270116392018402 0.6550989934681936 0.7856451875786281 0.5195753948848362 0.3586448184208305 0.8541104861985467 0.5018445371257179 0.6242669151445631 0.6770536948823510 0.0198544088068399 0.9357778904300832 0.7245514828048644 0.0570227436992163 0.2402463707832718 0.6807397909367618 0.4823802074465264 0.9445546794240131 0.5472686022558980 0.7776640269633294 0.7703513122452461 0.4571171070696892 0.2204521292851766 0.7312858666554984 0.4663595491111006 0.2956856599893992 0.1365715799194893 0.5025608572677929 0.6663468041636695 0.1489708992181710 0.4875093830484099 0.2246377534457114 0.4398486780193570 0.5627059292984297 0.8586593299050019 0.4480424923194275 0.3111705702648057 0.5180345018049002 0.9427805293194540 0.3461801838993174 0.0034632296414866 0.2520408718795443 0.2672148693372796 0.9975594032945259 0.9096048653287254 0.2344351975816727 0.4872302028048628 0.6369561631326736 0.2011162515205477 0.5457740356593607 0.3329401847382942 0.2089004050083845 0.0191414227789356 0.6298754444054174 0.0410648748055434 0.7190450474765309 0.8083207645212006 0.9826143172237657 0.3228000902345695 0.8365590222018645 0.9791926773342003 0.7065779746700425 0.1251620862974612 0.0176567835301153 0.2927697994194796 0.1567414476594360

-0.83844199E-02 -0.46373336E-02 -0.17369449E-02 0.80331493E-02 0.24936246E-02 -0.33548624E-02 -0.92352820E-02 -0.28537190E-02 -0.43465144E-03 -0.41265054E-02 0.91811430E-02 0.16396100E-01 0.13920232E-02 0.14045794E-01 0.73666550E-02 -0.80041074E-02 -0.68676301E-02 -0.38301886E-03 -0.10427402E-01 -0.67039576E-05 0.37016019E-02 0.14121428E-01 0.11631687E-01 0.80032689E-02 -0.19282759E-01 -0.16481957E-01 -0.84006160E-02 0.12314975E-02 0.82302099E-02 0.10756720E-01 0.90442644E-02 -0.13766135E-01 -0.61158723E-02 -0.28486578E-02 -0.69662453E-02 0.10072561E-01 0.84953575E-02 0.14304255E-01 0.32564016E-02 -0.33298023E-03 -0.46227268E-02 -0.11230457E-01 0.60522236E-02 0.79363640E-02 -0.13650098E-01 -0.14083147E-02 0.13911446E-02 -0.15360378E-01 -0.93152474E-02 0.19052510E-01 0.73772449E-02 -0.30822334E-03 0.28850427E-03 -0.30757227E-02 -0.38978097E-02 -0.50382295E-02 0.16366148E-01 0.59117957E-02 -0.38537179E-02 -0.11309341E-01 -0.43579211E-02 -0.13143460E-02 0.11131454E-02 0.10924016E-02 -0.15201334E-02 0.39568180E-02 -0.69666235E-02 -0.67933051E-02 -0.72153423E-02 -0.61656803E-03 0.17143184E-03 0.93010330E-03 -0.62759520E-02 -0.63938567E-03 -0.66202006E-02 -0.21180248E-02 0.24391552E-02 -0.55388484E-02 0.68595163E-02 -0.37171973E-03 0.15827083E-02 0.14132654E-01 -0.45927774E-02 -0.17511069E-02 -0.77458883E-02 -0.12775805E-02 -0.70486643E-02 0.89602245E-03 0.36940076E-02 0.18923902E-02 -0.58345219E-02 -0.16054662E-02 0.21815710E-03 0.38507660E-02 0.99886248E-02 0.10319796E-01 0.22521224E-02 0.16133043E-01 0.59693907E-02 -0.55704451E-02 -0.30317585E-02 0.23106983E-02 0.11917337E-01 0.30214362E-02 -0.51685131E-02 0.25047729E-02 0.62217536E-03 -0.43231355E-02 -0.66973860E-03 -0.78160438E-02 0.48237221E-03 -0.43932100E-03 0.13625905E-02 0.15422554E-03 0.54159408E-03 0.53976220E-02 -0.17684903E-02 -0.29953165E-02 -0.71508359E-02 -0.21395682E-02 0.99837986E-02 0.14197223E-02 -0.25166040E-02 0.19922049E-02 -0.10234991E-02 -0.26946083E-02 0.49829357E-02 -0.54780285E-02 0.57336079E-02 -0.88694479E-02 0.48450594E-02 0.33858366E-03 0.42612509E-02 -0.11370718E-02 -0.44415637E-02 0.35552788E-02 -0.12539118E-02 0.12084676E-02 0.75985327E-02 -0.33727328E-03 -0.11047366E-02 0.26534587E-02 -0.14748086E-02 -0.25230790E-02 -0.10614921E-01 -0.81885234E-03 0.19282560E-02 -0.73237014E-02 -0.31672041E-02 0.78748075E-02

       1

2.00000000000000
0.12919715E+01 0.98376628E-02 0.00000000E+00 0.00000000E+00 0.33387820E+00 0.77291482E+00 0.36701125E+00 0.30831746E-01 0.42069684E-01 0.28743759E+00 0.57477054E+00 0.38326193E+00 0.29578002E+00 0.27359929E+00 0.28606825E+00 0.26550796E+00 0.73612583E+00 0.32163385E+00 0.75800795E+00 0.48896473E+00 0.52793112E+00 0.78597125E+00 0.28965409E+00 0.25325185E+00 0.57010873E+00 0.74233203E+00 0.75388189E+00 0.89438333E+00 0.33339504E-01 0.50844716E-01 0.77418461E+00 0.56364058E+00 0.94131254E+00 0.93193497E-01 0.53526447E+00 0.30121032E-01 0.59841313E+00 0.28348655E+00 0.76253335E+00 0.76740601E+00 0.66138604E-01 0.46929607E+00 0.48356709E+00 0.74122389E+00 0.74190397E+00 0.25637169E+00 0.24534042E+00 0.23371382E+00 0.99194877E+00 0.71029685E+00 0.24367863E+00 0.52715335E-01 0.18597852E+00 0.75491128E+00 0.98195289E+00 0.80105854E+00 0.75079935E+00 0.62057193E+00 0.94031729E+00 0.51128974E+00 0.99544458E+00 0.80618073E+00 0.24515586E+00 0.42391518E+00 0.48043920E+00 0.19788657E-01 0.83776240E+00 0.99317619E+00 0.51804721E+00 0.23359400E+00 0.53432297E+00 0.31038467E-01 0.34498812E+00 0.47796516E+00 0.49362171E+00 0.47907379E-01 0.86572801E-02 0.44122367E-02 0.55498011E+00 0.39471323E-01 0.51199870E+00 0.72212269E+00 0.97814636E+00 0.82764589E+00 0.45106207E+00 0.52473883E-01 0.19821889E+00 0.44726276E+00 0.83237856E+00 0.26717395E-01 0.65399422E+00 0.78584825E+00 0.52042617E+00 0.35894142E+00 0.85278822E+00 0.50147478E+00 0.62430111E+00 0.67792639E+00 0.22154922E-01 0.93739536E+00 0.72506188E+00 0.60738398E-01 0.24118198E+00 0.67947737E+00 0.48168195E+00 0.94491685E+00 0.54996941E+00 0.77835990E+00 0.76954123E+00 0.45768476E+00 0.22059542E+00 0.73060828E+00 0.46620777E+00 0.29388552E+00 0.13664718E+00 0.50246129E+00 0.66666063E+00 0.14899507E+00 0.48763212E+00 0.22588090E+00 0.43957149E+00 0.56202710E+00 0.85701240E+00 0.44770715E+00 0.31343318E+00 0.51836148E+00 0.94238609E+00 0.34663167E+00 0.32275042E-02 0.25161853E+00 0.26834414E+00 0.99629774E+00 0.91050352E+00 0.23242513E+00 0.48834608E+00 0.63700923E+00 0.20208197E+00 0.54551215E+00 0.33224404E+00 0.20970613E+00 0.18852630E-01 0.63006485E+00 0.42786919E-01 0.71896737E+00 0.80814761E+00 0.98321567E+00 0.32246042E+00 0.83616357E+00 0.97678703E+00 0.70638938E+00 0.12546431E+00 0.15997023E-01 0.29204035E+00 0.15797571E+00 -0.17518480E-02 -0.10583589E-02 -0.24687968E-03 0.18765621E-02 0.58162293E-03 -0.57284248E-03 -0.21354140E-02 -0.80120697E-03 -0.62137086E-04 -0.74517056E-03 0.20478782E-02 0.25143025E-02 0.30779211E-03 0.33511195E-02 0.11600905E-02 -0.17316656E-02 -0.13276085E-02 -0.12187419E-03 -0.22805011E-02 0.14663142E-03 0.60921981E-03 0.31956128E-02 0.26496861E-02 0.12186352E-02 -0.44931030E-02 -0.38695582E-02 -0.13796067E-02 0.40520514E-03 0.19252622E-02 0.16261138E-02 0.20239589E-02 -0.31518773E-02 -0.93773717E-03 -0.69925816E-03 -0.17123127E-02 0.16810790E-02 0.20560491E-02 0.31564801E-02 0.52326742E-03 -0.10050525E-03 -0.11040888E-02 -0.17661822E-02 0.14586155E-02 0.16448899E-02 -0.21875719E-02 -0.41177535E-03 0.35315380E-03 -0.24201911E-02 -0.20996690E-02 0.43853712E-02 0.10622858E-02 -0.29713432E-04 -0.17699970E-03 -0.44276192E-03 -0.97914527E-03 -0.10476555E-02 0.25673931E-02 0.15307252E-02 -0.10212337E-02 -0.17488110E-02 -0.10183257E-02 -0.29469753E-03 0.20152573E-03 0.24824115E-03 -0.33276488E-03 0.58151159E-03 -0.15555693E-02 -0.15915058E-02 -0.11149874E-02 -0.26360064E-03 -0.10433334E-04 0.15882544E-03 -0.14491210E-02 -0.16262809E-03 -0.89235715E-03 -0.41707048E-03 0.65805757E-03 -0.91710392E-03 0.15467634E-02 -0.11488553E-03 0.20537176E-03 0.32120580E-02 -0.10205401E-02 -0.29646904E-03 -0.17176873E-02 -0.31110859E-03 -0.11190649E-02 0.13581125E-03 0.88542035E-03 0.34762998E-03 -0.13469013E-02 -0.32583184E-03 0.18512816E-04 0.76917240E-03 0.22742691E-02 0.15649921E-02 0.55941192E-03 0.37394334E-02 0.88556399E-03 -0.12146016E-02 -0.66401223E-03 0.34043587E-03 0.27255650E-02 0.64321731E-03 -0.76004189E-03 0.49695044E-03 0.11886402E-03 -0.68729686E-03 -0.14754509E-03 -0.17953067E-02 0.13614826E-03 -0.96698783E-04 0.26022340E-03 0.15575118E-04 0.48899689E-04 0.12335719E-02 -0.24459581E-03 -0.69179896E-03 -0.16152423E-02 -0.33201822E-03 0.23194391E-02 0.36334865E-03 -0.38761924E-03 0.43892778E-03 -0.21327583E-03 -0.42699084E-03 0.12592947E-02 -0.12265196E-02 0.84809928E-03 -0.19982283E-02 0.10331105E-02 0.15532265E-04 0.95414406E-03 -0.22376455E-03 -0.69428291E-03 0.77429334E-03 -0.22745505E-03 0.14829860E-03 0.17856151E-02 -0.26426535E-04 -0.16785828E-03 0.54689668E-03 -0.42954799E-03 -0.36585506E-03 -0.23800775E-02 -0.27476730E-03 0.34723850E-03 -0.16697498E-02 -0.67988686E-03 0.12718507E-02 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