105055'5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80''-122.63161818,-134.86619625,-134.65487273,-134.80279022,-134.80358412,-134.8261681,-134.82701464,-134.82519058,-134.82450881,-134.824435,-134.82554878,-134.82570903,-134.8253508,-134.82528326,-134.82535726,-134.82535295''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300''-134.85966724,-134.86619625,-134.87395746,-134.88100401,-134.88570706,-134.88731192,-134.88813178,-134.88838423,-134.88870546,-134.88940329,-134.89019757,-134.8907472,-134.89073883,-134.89082167,-134.89095953,-134.89099256,-134.89091975'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-20416_PBEBO'https://www.materialsproject.org/materials/mp-20416''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-20416_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"16.756508314925473,21.457245394399727,25.73119857130941,27.6320325572413,30.86489719151839,31.018351334342725,31.039546090780398,33.74361206267957,34.58353604355424,38.113911937453324,38.24156163986035,40.72558708504888,40.74232959371271,43.60262571279765,46.66609828876682,48.50199781474082,50.04246224045948,51.840878158669945,52.88886285092361,55.706336460060506,56.27532659518107,57.10777795186249,58.75569271635142,60.70492856463119,62.36700644644351,62.589317507916654,62.601623818605326,62.86791179481431,64.74405933783466,67.12194404612028,68.61413818635273,71.29970378559042,75.78372650056801,77.20527959597065,77.21985431903158,86.14858361694864,92.0304678134142,94.35977971442544,115.38045451104098,124.87691208263882,136.84831888028674,144.17214987585996,150.85903807629552,157.51115564508004,160.79161715796434,165.62703455538806""5.290871913717255,4.141225244928488,3.4622442267077522,3.2282417499905254,2.8970837526385287,2.883100465293518,2.881180131381814,2.656225966146887,2.593614508949962,2.3611066984805467,2.35351867539354,2.2155208378137097,2.214649066405943,2.075774378600973,1.9463980004811297,1.8769290959138214,1.8227038319122413,1.7636239712390849,1.7311221133538761,1.6500598491839003,1.634719379429041,1.612853582651866,1.5714881395605171,1.5256135696448743,1.488892859269847,1.4841383198940514,1.4838761761163077,1.4782305833630525,1.4398562707573743,1.3945123811096933,1.3677816646037129,1.3227179784293137,1.2552160909732473,1.235615836634145,1.235419030578616,1.1288153124039744,1.0714298540976022,1.0510280822073585,0.9121471198795118,0.869608045869602,0.8290071843830756,0.8101986949244272,0.796537515284234,0.7860079988442495,0.7818789445984348,0.7770241130454706""0.7618057846729779,2.664931211184902,8.507464510319126,3.9324272838058176,0.6827797895291559,7.265907426684545,3.7743206516780097,2.489813098323654,2.244145014285034,4.341850630832127,1.8056729719840459,8.637209545765547,4.410641555263645,3.0263322440583127,2.7378132566770232,0.6091283973520181,1.7839506410788137,0.906837052163588,2.1505582471618854,0.5027868311318673,0.611799185983979,1.763614784589001,0.975100516239459,0.9025813419126398,1.019797220811722,1.9538513295619153,1.0100358857772964,0.6825646905036168,0.7099060924322653,0.6523477308206703,1.4692280189149973,0.6702735641573143,1.0529216967207868,1.2940736284246634,0.5590332952597383,0.8259230006584407,0.8599680296275435,0.6930697358142205,0.6293575945815542,0.8770163072359276,0.8773047915498947,0.5058090817172887,0.585546301855587,0.6075196923613995,2.09058116746104,1.5119344788879199"JVASP-23421"DFT-SCF,JVASP-23421.zip,https://ndownloader.figshare.com/files/23285528;""JVASP-23421"SmFeB4"SmFeB4"Sm,Fe,B"Sm,Fe,B"3OptB88vdW"OptB88vdW"-0.54544-5.6191355mmmPbamorthorhombic3.465.9611.5290.090.090.05.9611.523.4690.090.090.024246.972"n;a""Sm,2.148,6.018,1.185,0.0,9.351;Sm,2.148,6.018,1.185,0.0,9.351;Sm,2.148,6.018,1.186,0.0,9.352;Sm,2.148,6.018,1.186,0.0,9.352;Fe,0.319,6.413,6.222,0.0,12.954;Fe,0.319,6.413,6.222,0.0,12.954;Fe,0.320,6.413,6.249,0.0,12.982;Fe,0.320,6.413,6.249,0.0,12.982;B,0.670,1.236,0.000,0.0,1.905;B,0.670,1.236,0.000,0.0,1.905;B,0.670,1.237,0.000,0.0,1.906;B,0.670,1.237,0.000,0.0,1.906;B,0.695,1.328,0.000,0.0,2.023;B,0.695,1.328,0.000,0.0,2.023;B,0.694,1.328,0.000,0.0,2.023;B,0.694,1.328,0.000,0.0,2.023;B,0.664,1.218,0.000,0.0,1.882;B,0.664,1.218,0.000,0.0,1.882;B,0.664,1.215,0.000,0.0,1.880;B,0.664,1.215,0.000,0.0,1.880;B,0.672,1.254,0.000,0.0,1.926;B,0.672,1.254,0.000,0.0,1.926;B,0.672,1.254,0.000,0.0,1.925;B,0.672,1.254,0.000,0.0,1.925"237.6390.813"144\n10.38687 0.0 0.0 0.0 11.91122 0.0 0.0 0.0 11.52467\nSm -4.6164 -3.7236 7.4983\nSm -4.6164 2.232 7.4983\nSm -1.1541 -3.7236 7.4983\nSm -1.1541 2.232 7.4983\nSm 2.3082 -3.7236 7.4983\nSm 2.3082 2.232 7.4983\nSm -4.6164 -2.232 4.0263\nSm -4.6164 3.7236 4.0263\nSm -1.1541 -2.232 4.0263\nSm -1.1541 3.7236 4.0263\nSm 2.3082 -2.232 4.0263\nSm 2.3082 3.7236 4.0263\nSm -4.6164 -0.7458 9.7887\nSm -4.6164 5.2098 9.7887\nSm -1.1541 -0.7458 9.7887\nSm -1.1541 5.2098 9.7887\nSm 2.3082 -0.7458 9.7887\nSm 2.3082 5.2098 9.7887\nSm -4.6164 -5.2098 1.736\nSm -4.6164 0.7458 1.736\nSm -1.1541 -5.2098 1.736\nSm -1.1541 0.7458 1.736\nSm 2.3082 -5.2098 1.736\nSm 2.3082 0.7458 1.736\nFe -4.6164 -3.7619 10.5149\nFe -4.6164 2.1938 10.5149\nFe -1.1541 -3.7619 10.5149\nFe -1.1541 2.1938 10.5149\nFe 2.3082 -3.7619 10.5149\nFe 2.3082 2.1938 10.5149\nFe -4.6164 -2.1938 1.0097\nFe -4.6164 3.7619 1.0097\nFe -1.1541 -2.1938 1.0097\nFe -1.1541 3.7619 1.0097\nFe 2.3082 -2.1938 1.0097\nFe 2.3082 3.7619 1.0097\nFe -4.6164 -0.7841 6.7721\nFe -4.6164 5.1716 6.7721\nFe -1.1541 -0.7841 6.7721\nFe -1.1541 5.1716 6.7721\nFe 2.3082 -0.7841 6.7721\nFe 2.3082 5.1716 6.7721\nFe -4.6164 -5.1716 4.7526\nFe -4.6164 0.7841 4.7526\nFe -1.1541 -5.1716 4.7526\nFe -1.1541 0.7841 4.7526\nFe 2.3082 -5.1716 4.7526\nFe 2.3082 0.7841 4.7526\nB -2.8852 -5.8113 7.9333\nB -2.8852 0.1444 7.9333\nB 0.577 -5.8113 7.9333\nB 0.577 0.1444 7.9333\nB 4.0393 -5.8113 7.9333\nB 4.0393 0.1444 7.9333\nB -2.8852 -0.1444 3.5913\nB -2.8852 5.8113 3.5913\nB 0.577 -0.1444 3.5913\nB 0.577 5.8113 3.5913\nB 4.0393 -0.1444 3.5913\nB 4.0393 5.8113 3.5913\nB -2.8852 -2.8334 9.3537\nB -2.8852 3.1222 9.3537\nB 0.577 -2.8334 9.3537\nB 0.577 3.1222 9.3537\nB 4.0393 -2.8334 9.3537\nB 4.0393 3.1222 9.3537\nB -2.8852 -3.1222 2.171\nB -2.8852 2.8334 2.171\nB 0.577 -3.1222 2.171\nB 0.577 2.8334 2.171\nB 4.0393 -3.1222 2.171\nB 4.0393 2.8334 2.171\nB -2.8852 -5.2991 6.2823\nB -2.8852 0.6565 6.2823\nB 0.577 -5.2991 6.2823\nB 0.577 0.6565 6.2823\nB 4.0393 -5.2991 6.2823\nB 4.0393 0.6565 6.2823\nB -2.8852 -0.6565 5.2424\nB -2.8852 5.2991 5.2424\nB 0.577 -0.6565 5.2424\nB 0.577 5.2991 5.2424\nB 4.0393 -0.6565 5.2424\nB 4.0393 5.2991 5.2424\nB -2.8852 -2.3213 11.0047\nB -2.8852 3.6343 11.0047\nB 0.577 -2.3213 11.0047\nB 0.577 3.6343 11.0047\nB 4.0393 -2.3213 11.0047\nB 4.0393 3.6343 11.0047\nB -2.8852 -3.6343 0.52\nB -2.8852 2.3213 0.52\nB 0.577 -3.6343 0.52\nB 0.577 2.3213 0.52\nB 4.0393 -3.6343 0.52\nB 4.0393 2.3213 0.52\nB -2.8852 -4.2964 3.6612\nB -2.8852 1.6592 3.6612\nB 0.577 -4.2964 3.6612\nB 0.577 1.6592 3.6612\nB 4.0393 -4.2964 3.6612\nB 4.0393 1.6592 3.6612\nB -2.8852 -1.6592 7.8635\nB -2.8852 4.2964 7.8635\nB 0.577 -1.6592 7.8635\nB 0.577 4.2964 7.8635\nB 4.0393 -1.6592 7.8635\nB 4.0393 4.2964 7.8635\nB -2.8852 -1.3186 2.1012\nB -2.8852 4.637 2.1012\nB 0.577 -1.3186 2.1012\nB 0.577 4.637 2.1012\nB 4.0393 -1.3186 2.1012\nB 4.0393 4.637 2.1012\nB -2.8852 -4.637 9.4235\nB -2.8852 1.3186 9.4235\nB 0.577 -4.637 9.4235\nB 0.577 1.3186 9.4235\nB 4.0393 -4.637 9.4235\nB 4.0393 1.3186 9.4235\nB -2.8852 -3.8218 5.3916\nB -2.8852 2.1338 5.3916\nB 0.577 -3.8218 5.3916\nB 0.577 2.1338 5.3916\nB 4.0393 -3.8218 5.3916\nB 4.0393 2.1338 5.3916\nB -2.8852 -2.1338 6.1331\nB -2.8852 3.8218 6.1331\nB 0.577 -2.1338 6.1331\nB 0.577 3.8218 6.1331\nB 4.0393 -2.1338 6.1331\nB 4.0393 3.8218 6.1331\nB -2.8852 -0.844 0.3708\nB -2.8852 5.1116 0.3708\nB 0.577 -0.844 0.3708\nB 0.577 5.1116 0.3708\nB 4.0393 -0.844 0.3708\nB 4.0393 5.1116 0.3708\nB -2.8852 -5.1116 11.1539\nB -2.8852 0.844 11.1539\nB 0.577 -5.1116 11.1539\nB 0.577 0.844 11.1539\nB 4.0393 -5.1116 11.1539\nB 4.0393 0.844 11.1539\n""Sm24Fe24B96\n1.0\n10.38687 0.0 0.0\n0.0 11.91122 0.0\n0.0 0.0 11.52467\nSm Fe B\n24 24 96\nCartesian\n0.0 2.2320013455869763 7.498335211248076\n6.92458 6.701413654413024 1.7360002112480757\n6.92458 0.7458036544130235 1.7360002112480757\n3.46229 6.701413654413024 1.7360002112480757\n3.46229 0.7458036544130235 1.7360002112480757\n0.0 6.701413654413024 1.7360002112480757\n0.0 0.7458036544130235 1.7360002112480757\n6.92458 5.209806345586976 9.788669788751925\n3.46229 11.165416345586976 9.788669788751925\n3.46229 5.209806345586976 9.788669788751925\n0.0 11.165416345586976 9.788669788751925\n0.0 5.209806345586976 9.788669788751925\n6.92458 11.165416345586976 9.788669788751925\n6.92458 3.723608654413024 4.0263347887519245\n6.92458 9.679218654413024 4.0263347887519245\n3.46229 2.2320013455869763 7.498335211248076\n3.46229 8.187611345586976 7.498335211248076\n6.92458 2.2320013455869763 7.498335211248076\n6.92458 8.187611345586976 7.498335211248076\n0.0 8.187611345586976 7.498335211248076\n0.0 9.679218654413024 4.0263347887519245\n3.46229 3.723608654413024 4.0263347887519245\n3.46229 9.679218654413024 4.0263347887519245\n0.0 3.723608654413024 4.0263347887519245\n0.0 11.127166473824857 6.77205651296778\n6.92458 0.7840535261751417 4.75261348703222\n3.46229 6.739663526175142 4.75261348703222\n3.46229 0.7840535261751417 4.75261348703222\n0.0 6.739663526175142 4.75261348703222\n0.0 0.7840535261751417 4.75261348703222\n6.92458 11.127166473824857 6.77205651296778\n6.92458 5.171556473824858 6.77205651296778\n3.46229 11.127166473824857 6.77205651296778\n3.46229 5.171556473824858 6.77205651296778\n0.0 5.171556473824858 6.77205651296778\n6.92458 6.739663526175142 4.75261348703222\n6.92458 3.7618585261751423 1.0097215129677806\n6.92458 9.717468526175143 1.0097215129677806\n0.0 8.149361473824857 10.51494848703222\n3.46229 2.1937514738248582 10.51494848703222\n3.46229 8.149361473824857 10.51494848703222\n6.92458 2.1937514738248582 10.51494848703222\n0.0 2.1937514738248582 10.51494848703222\n0.0 3.7618585261751423 1.0097215129677806\n0.0 9.717468526175143 1.0097215129677806\n3.46229 3.7618585261751423 1.0097215129677806\n3.46229 9.717468526175143 1.0097215129677806\n6.92458 8.149361473824857 10.51494848703222\n1.731145 10.592613016738829 2.1011578042552306\n5.193435 1.3186069832611707 9.423512195744769\n1.731145 7.274216983261171 9.423512195744769\n1.731145 1.3186069832611707 9.423512195744769\n8.655725 10.592613016738829 2.1011578042552306\n8.655725 4.637003016738829 2.1011578042552306\n5.193435 10.592613016738829 2.1011578042552306\n5.193435 4.637003016738829 2.1011578042552306\n1.731145 4.637003016738829 2.1011578042552306\n1.731145 4.296411983261171 7.863492804255231\n8.655725 4.296411983261171 7.863492804255231\n5.193435 10.252021983261171 7.863492804255231\n5.193435 4.296411983261171 7.863492804255231\n1.731145 10.252021983261171 7.863492804255231\n5.193435 7.274216983261171 9.423512195744769\n8.655725 7.614808016738829 3.6611771957447696\n8.655725 1.6591980167388294 3.6611771957447696\n5.193435 7.614808016738829 3.6611771957447696\n5.193435 1.6591980167388294 3.6611771957447696\n1.731145 7.614808016738829 3.6611771957447696\n8.655725 10.252021983261171 7.863492804255231\n8.655725 1.3186069832611707 9.423512195744769\n8.655725 2.133813154532004 5.391554919981788\n1.731145 2.133813154532004 5.391554919981788\n1.731145 1.6591980167388294 3.6611771957447696\n5.193435 6.799601845467996 11.153889919981788\n5.193435 0.8439918454679961 11.153889919981788\n1.731145 6.799601845467996 11.153889919981788\n1.731145 0.8439918454679961 11.153889919981788\n8.655725 11.067228154532003 0.37078008001821255\n8.655725 5.111618154532004 0.37078008001821255\n5.193435 11.067228154532003 0.37078008001821255\n5.193435 5.111618154532004 0.37078008001821255\n1.731145 11.067228154532003 0.37078008001821255\n1.731145 5.111618154532004 0.37078008001821255\n8.655725 9.777406845467997 6.1331150800182135\n8.655725 3.821796845467996 6.1331150800182135\n5.193435 9.777406845467997 6.1331150800182135\n5.193435 3.821796845467996 6.1331150800182135\n1.731145 9.777406845467997 6.1331150800182135\n1.731145 3.821796845467996 6.1331150800182135\n8.655725 8.089423154532003 5.391554919981788\n5.193435 8.089423154532003 5.391554919981788\n5.193435 2.133813154532004 5.391554919981788\n1.731145 8.089423154532003 5.391554919981788\n8.655725 7.274216983261171 9.423512195744769\n8.655725 8.276890292591249 0.5199665815373848\n8.655725 8.789059108170603 2.1710119540173576\n5.193435 8.276890292591249 0.5199665815373848\n1.731145 8.789059108170603 2.1710119540173576\n1.731145 2.833449108170603 2.1710119540173576\n8.655725 9.077770891829397 9.353658045982643\n8.655725 3.122160891829397 9.353658045982643\n5.193435 9.077770891829397 9.353658045982643\n5.193435 3.122160891829397 9.353658045982643\n1.731145 9.077770891829397 9.353658045982643\n1.731145 3.122160891829397 9.353658045982643\n8.655725 11.766864108170603 3.5913230459826426\n5.193435 2.833449108170603 2.1710119540173576\n8.655725 5.811254108170603 3.5913230459826426\n5.193435 5.811254108170603 3.5913230459826426\n1.731145 11.766864108170603 3.5913230459826426\n1.731145 5.811254108170603 3.5913230459826426\n8.655725 6.099965891829397 7.933346954017358\n8.655725 0.14435589182939706 7.933346954017358\n5.193435 6.099965891829397 7.933346954017358\n5.193435 0.14435589182939706 7.933346954017358\n1.731145 6.099965891829397 7.933346954017358\n1.731145 0.14435589182939706 7.933346954017358\n5.193435 11.766864108170603 3.5913230459826426\n5.193435 8.789059108170603 2.1710119540173576\n8.655725 2.833449108170603 2.1710119540173576\n8.655725 0.8439918454679961 11.153889919981788\n5.193435 2.3212802925912484 0.5199665815373848\n1.731145 8.276890292591249 0.5199665815373848\n1.731145 2.3212802925912484 0.5199665815373848\n8.655725 9.589939707408751 11.004703418462615\n8.655725 3.6343297074087517 11.004703418462615\n5.193435 9.589939707408751 11.004703418462615\n5.193435 3.6343297074087517 11.004703418462615\n1.731145 9.589939707408751 11.004703418462615\n1.731145 3.6343297074087517 11.004703418462615\n8.655725 11.254695292591247 5.242368418462616\n8.655725 5.299085292591248 5.242368418462616\n5.193435 11.254695292591247 5.242368418462616\n5.193435 5.299085292591248 5.242368418462616\n1.731145 11.254695292591247 5.242368418462616\n1.731145 5.299085292591248 5.242368418462616\n8.655725 6.612134707408752 6.282301581537385\n8.655725 0.6565247074087519 6.282301581537385\n5.193435 6.612134707408752 6.282301581537385\n5.193435 0.6565247074087519 6.282301581537385\n1.731145 6.612134707408752 6.282301581537385\n1.731145 0.6565247074087519 6.282301581537385\n8.655725 2.3212802925912484 0.5199665815373848\n8.655725 6.799601845467996 11.153889919981788\n""Sm4Fe4B6\n1.0\n3.4622852001009514 0.0 0.0\n0.0 5.955605153361343 0.0\n0.0 0.0 11.52467134666179\nSm Fe B\n4 4 16\nCartesian\n0.0 2.2320013455869763 7.498335211248076\n0.0 3.723608654413023 4.026334788751923\n0.0 5.209806345586977 9.788669788751925\n0.0 0.7458036544130235 1.7360002112480761\n0.0 2.1937514738248582 10.51494848703222\n0.0 3.7618585261751414 1.009721512967781\n0.0 5.171556473824858 6.77205651296778\n0.0 0.7840535261751423 4.752613487032217\n1.731145 3.821796845467993 6.133115080018211\n1.731145 2.133813154532004 5.391554919981788\n1.731145 1.3186069832611693 9.423512195744769\n1.731145 4.637003016738831 2.1011578042552332\n1.731145 4.296411983261169 7.863492804255231\n1.731145 1.6591980167388294 3.6611771957447696\n1.731145 2.321280292591248 0.5199665815373855\n1.731145 2.833449108170603 2.171011954017354\n1.731145 5.299085292591247 5.242368418462616\n1.731145 0.6565247074087516 6.282301581537384\n1.731145 5.111618154532008 0.37078008001821233\n1.731145 3.1221608918293957 9.353658045982645\n1.731145 5.811254108170604 3.591323045982645\n1.731145 0.14435589182939648 7.933346954017356\n1.731145 3.634329707408753 11.004703418462617\n1.731145 0.8439918454679948 11.15388991998179\n""CIF file written using JARVIS-Tools package.\ndata_SmFeB4\n_symmetry_space_group_name_H-M 'Pbam'\n_cell_length_a 3.46229\n_cell_length_b 5.95561\n_cell_length_c 11.5247\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\n\n_symmetry_Int_Tables_number 55\n_chemical_formula_structural SmFeB4\n_chemical_formula_sum Sm4Fe4B6\n_cell_volume 237.63876442796396\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_fract_occupancy\n B B1 1 0.50000 0.47576 0.18838 1\n B B2 1 0.50000 0.64171 0.53217 1\n B B3 1 0.50000 0.35829 0.46783 1\n B B4 1 0.50000 0.22141 0.81768 1\n B B5 1 0.50000 0.77859 0.18232 1\n B B6 1 0.50000 0.72141 0.68232 1\n B B7 1 0.50000 0.27859 0.31768 1\n B B8 1 0.50000 0.38976 0.04512 1\n B B9 1 0.50000 0.61024 0.95488 1\n B B10 1 0.50000 0.88976 0.45488 1\n B B11 1 0.50000 0.11024 0.54512 1\n B B12 1 0.50000 0.14171 0.96783 1\n B B13 1 0.50000 0.52424 0.81162 1\n B B14 1 0.50000 0.97576 0.31162 1\n B B15 1 0.50000 0.02424 0.68838 1\n B B16 1 0.50000 0.85829 0.03217 1\n Fe Fe1 1 -0.00000 0.13165 0.41239 1\n Fe Fe2 1 -0.00000 0.86835 0.58761 1\n Fe Fe3 1 -0.00000 0.63165 0.08761 1\n Fe Fe4 1 0.00000 0.36835 0.91239 1\n Sm Sm1 1 0.00000 0.12523 0.15063 1\n Sm Sm2 1 -0.00000 0.87477 0.84937 1\n Sm Sm3 1 0.00000 0.62523 0.34937 1\n Sm Sm4 1 -0.00000 0.37477 0.65063 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