150075'5,10,20,25,30,35,40,45,50,55,60,65,75,80,85,90,95,100''-153.35304671,-154.20554699,-153.99029076,-154.06971113,-154.0583898,-154.05759758,-154.05759758,-154.06080601,-154.0599615,-154.06009505,-154.06016223,-154.06011995,-154.06012708,-154.06013734,-154.06013033,-154.06013519,-154.06013519,-154.06013025''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300,1350,1400,1450,1500,1550,1600,1650,1700,1750''-154.20540432,-154.20554699,-154.21069967,-154.21735346,-154.22509521,-154.22859409,-154.23118209,-154.23158771,-154.23161978,-154.23242097,-154.23394457,-154.23468876,-154.23302417,-154.23272623,-154.233026,-154.23311951,-154.23274901,-154.23201838,-154.23121011,-154.23059058,-154.2302739,-154.23018386,-154.23020336,-154.2302327,-154.2302052,-154.23004666'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-21666_PBEBO'https://www.materialsproject.org/materials/mp-21666''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-21666_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"38.16917955826826,38.1695275886135,38.16954199201524,38.16966356668115,38.169754108296715,38.169799478217456,38.17027425621316,38.17041016590664,38.170899660008715,38.17111176989625,38.17124767706253,41.97538877790159,41.975537803107784,41.97559808513235,41.97658031580275,41.97695705949732,41.977074443223785,41.97740932343372,41.97754243791656,41.97760540574309,41.97764726545714,41.978381653023405,44.65404912896366,44.65487471214824,44.65519339178863,44.6553225375393,44.65535954285877,44.65571805425767,44.65596922115218,44.65599623598886,44.65613576722125,44.656155601945606,44.656275104317075,44.656334937770005,44.65635474335571,44.65701391464286,44.65709363984764,48.859800088629,48.86024620145608,48.86047839017167,48.86148063731141,48.862474368967185,48.86262306751706,52.03888501586045,52.039204609430364,52.03970339340496,76.68916027253744,76.69089066676021,76.69114959812683,177.7968412948184,177.80852485249773,177.9103875861692""2.357815006832443,2.357794309263112,2.3577934526926376,2.3577862226720816,2.3577808382112244,2.357778140096405,2.3577499058012243,2.357741823599027,2.357712715122163,2.357700101936566,2.3576920202465286,2.1524011647775696,2.152393868015623,2.1523909164254476,2.1523428246666474,2.1523243792381663,2.1523186321824497,2.1523022367754683,2.15229571969529,2.152292636902191,2.1522905875300853,2.1522546339910478,2.029310876593159,2.029275277091361,2.0292615358505723,2.029255967234567,2.0292543716139266,2.029238913215427,2.0292280834805356,2.0292269186707994,2.0292209024688024,2.029220047253321,2.02921489467604,2.029212314850949,2.0292114608996776,2.029183040061169,2.029179602686634,1.86401835843668,1.8640023833324597,1.8639940688761512,1.8639581803015002,1.8639225981553742,1.8639172738956487,1.7573785635468369,1.7573685231184613,1.757352853457843,1.242638786867667,1.242615065436916,1.2426115159304327,0.7710625057936438,0.7710609981283206,0.7710481934149329""0.6292194383191753,0.6292029749453429,0.6292022936269067,0.6291965427130879,0.6291922598495949,0.6291901137311754,0.6291676559954188,0.6291612274616128,1.2582761499048671,0.6291280427157072,0.6291216148246694,0.9818235410667961,0.9818133241535824,0.9818091913530572,0.9817507776595086,0.9817249514185796,0.9817169047896821,1.963384407939462,0.9816818505875491,0.9816805084222792,0.9816776391142013,0.9816243274511146,3.430637159472092,1.1161868852248247,1.1161624186864498,1.1161525037438587,1.1161578961139407,1.1161303724614173,1.1161110903693423,3.430134863237812,2.232197163059914,1.1160912935897156,1.1160821196891608,1.1160830149878684,3.430049212239108,1.116025405229811,3.429872690770622,1.3214109133986092,1.3213728314135793,1.3213530113938305,1.3212674622847063,1.3211826467041716,1.3211699557698298,0.5376957929809741,0.5376848115414546,0.5376676735200528,0.7827948641432118,0.7827433300542804,0.7827356191605399,2.3788952693179914,2.391577617162195,2.50815661121569"JVASP-23640"DFT-SCF,JVASP-23640.zip,https://ndownloader.figshare.com/files/23286095;""JVASP-23640"Nb3Fe20B6"Nb3Fe20B6"B,Fe,Nb"B,Fe,Nb"3OptB88vdW"OptB88vdW"-0.1978-5.33934225m-3mFm-3mcubic10.5410.5410.5490.090.090.07.467.467.4660.060.060.0291168.275"n;a""B,0.712,1.204,0.000,0.0,1.917;B,0.712,1.204,0.000,0.0,1.917;B,0.713,1.201,0.000,0.0,1.914;B,0.713,1.201,0.000,0.0,1.914;B,0.712,1.209,0.000,0.0,1.922;B,0.712,1.209,0.000,0.0,1.922;Fe,0.385,6.443,6.348,0.0,13.176;Fe,0.386,6.443,6.358,0.0,13.187;Fe,0.379,6.446,6.026,0.0,12.851;Fe,0.384,6.456,6.283,0.0,13.123;Fe,0.384,6.458,6.283,0.0,13.125;Fe,0.387,6.449,6.250,0.0,13.086;Fe,0.384,6.456,6.267,0.0,13.108;Fe,0.387,6.449,6.250,0.0,13.086;Fe,0.384,6.456,6.267,0.0,13.108;Fe,0.384,6.458,6.283,0.0,13.125;Fe,0.384,6.456,6.283,0.0,13.123;Fe,0.385,6.443,6.348,0.0,13.176;Fe,0.379,6.446,6.026,0.0,12.851;Fe,0.382,6.447,6.211,0.0,13.040;Fe,0.383,6.445,6.191,0.0,13.019;Fe,0.383,6.445,6.191,0.0,13.019;Fe,0.385,6.444,6.271,0.0,13.100;Fe,0.386,6.443,6.358,0.0,13.187;Fe,0.382,6.447,6.211,0.0,13.040;Fe,0.385,6.444,6.271,0.0,13.100;Nb,0.420,6.391,3.108,0.0,9.919;Nb,0.420,6.391,3.108,0.0,9.919;Nb,0.439,6.432,3.194,0.0,10.065"293.0670.968"116\n10.54408 0.0 0.0 0.0 10.54408 0.0 0.0 0.0 10.54408\nB -4.454 0.8181 8.9202\nB -4.454 0.8181 3.2601\nB -4.454 3.2601 0.8181\nB -4.454 -1.6239 0.8181\nB -2.012 0.8181 0.8181\nB 3.6481 0.8181 0.8181\nFe 4.2627 -2.6266 0.8181\nFe -1.0093 -4.454 7.9175\nFe -4.454 -2.6266 9.5348\nFe 4.8678 2.0404 10.1399\nFe -3.2317 2.0404 10.1399\nFe 4.8678 2.0404 2.0404\nFe 4.8678 -0.4042 10.1399\nFe -3.2317 -0.4042 10.1399\nFe -3.2317 2.0404 2.0404\nFe 4.8678 -0.4042 2.0404\nFe -3.2317 -0.4042 2.0404\nFe 2.6454 -1.0093 0.8181\nFe -4.454 -1.0093 7.9175\nFe -4.454 -1.0093 4.2627\nFe -2.6266 -2.6266 0.8181\nFe -1.0093 -1.0093 0.8181\nFe 2.6454 0.8181 2.6454\nFe -2.6266 -4.454 9.5348\nFe -4.454 -2.6266 2.6454\nFe 4.2627 0.8181 4.2627\nNb 3.4541 3.4541 3.4541\nNb -1.8179 -1.8179 8.7261\nNb -4.454 -4.454 0.8181\nB -4.454 -4.454 3.6481\nB -4.454 -4.454 8.5321\nB -4.454 -2.012 6.0901\nB -4.454 3.6481 6.0901\nB -2.012 -4.454 6.0901\nB 3.6481 -4.454 6.0901\nFe 4.2627 2.6454 6.0901\nFe -1.0093 0.8181 2.6454\nFe -4.454 2.6454 4.2627\nFe 4.8678 -3.2317 4.8678\nFe -3.2317 -3.2317 4.8678\nFe 4.8678 -3.2317 7.3124\nFe 4.8678 4.8678 4.8678\nFe -3.2317 4.8678 4.8678\nFe -3.2317 -3.2317 7.3124\nFe 4.8678 4.8678 7.3124\nFe -3.2317 4.8678 7.3124\nFe 2.6454 4.2627 6.0901\nFe -4.454 4.2627 2.6454\nFe -4.454 4.2627 9.5348\nFe -2.6266 2.6454 6.0901\nFe -1.0093 4.2627 6.0901\nFe 2.6454 -4.454 7.9175\nFe -2.6266 0.8181 4.2627\nFe -4.454 2.6454 7.9175\nFe 4.2627 -4.454 9.5348\nNb 3.4541 -1.8179 8.7261\nNb -1.8179 3.4541 3.4541\nNb -4.454 0.8181 6.0901\nB 0.8181 0.8181 3.6481\nB 0.8181 0.8181 8.5321\nB 0.8181 3.2601 6.0901\nB 0.8181 -1.6239 6.0901\nB 3.2601 0.8181 6.0901\nB -1.6239 0.8181 6.0901\nFe -1.0093 -2.6266 6.0901\nFe 4.2627 -4.454 2.6454\nFe 0.8181 -2.6266 4.2627\nFe -0.4042 2.0404 4.8678\nFe 2.0404 2.0404 4.8678\nFe -0.4042 2.0404 7.3124\nFe -0.4042 -0.4042 4.8678\nFe 2.0404 -0.4042 4.8678\nFe 2.0404 2.0404 7.3124\nFe -0.4042 -0.4042 7.3124\nFe 2.0404 -0.4042 7.3124\nFe -2.6266 -1.0093 6.0901\nFe 0.8181 -1.0093 2.6454\nFe 0.8181 -1.0093 9.5348\nFe 2.6454 -2.6266 6.0901\nFe 4.2627 -1.0093 6.0901\nFe -2.6266 0.8181 7.9175\nFe 2.6454 -4.454 4.2627\nFe 0.8181 -2.6266 7.9175\nFe -1.0093 0.8181 9.5348\nNb -1.8179 3.4541 8.7261\nNb 3.4541 -1.8179 3.4541\nNb 0.8181 -4.454 6.0901\nB 0.8181 -4.454 8.9202\nB 0.8181 -4.454 3.2601\nB 0.8181 -2.012 0.8181\nB 0.8181 3.6481 0.8181\nB 3.2601 -4.454 0.8181\nB -1.6239 -4.454 0.8181\nFe -1.0093 2.6454 0.8181\nFe 4.2627 0.8181 7.9175\nFe 0.8181 2.6454 9.5348\nFe -0.4042 -3.2317 10.1399\nFe 2.0404 -3.2317 10.1399\nFe -0.4042 -3.2317 2.0404\nFe -0.4042 4.8678 10.1399\nFe 2.0404 4.8678 10.1399\nFe 2.0404 -3.2317 2.0404\nFe -0.4042 4.8678 2.0404\nFe 2.0404 4.8678 2.0404\nFe -2.6266 4.2627 0.8181\nFe 0.8181 4.2627 7.9175\nFe 0.8181 4.2627 4.2627\nFe 2.6454 2.6454 0.8181\nFe 4.2627 4.2627 0.8181\nFe -2.6266 -4.454 2.6454\nFe 2.6454 0.8181 9.5348\nFe 0.8181 2.6454 2.6454\nFe -1.0093 -4.454 4.2627\nNb -1.8179 -1.8179 3.4541\nNb 3.4541 3.4541 8.7261\nNb 0.8181 0.8181 0.8181\n""B24Fe80Nb2\n1.0\n10.54408 0.0 0.0\n0.0 10.54408 0.0\n0.0 0.0 10.54408\nNb Fe B\n12 80 24\nCartesian\n0.0 5.27204 5.27204\n2.63602 2.63602 2.63602\n5.27204 0.0 5.27204\n7.908059999999999 2.63602 2.63602\n2.63602 7.908059999999999 7.908059999999999\n7.908059999999999 7.908059999999999 7.908059999999999\n2.63602 7.908059999999999 2.63602\n7.908059999999999 2.63602 7.908059999999999\n0.0 0.0 0.0\n2.63602 2.63602 7.908059999999999\n7.908059999999999 7.908059999999999 2.63602\n5.27204 5.27204 0.0\n9.321788255008494 4.049748255008495 9.321788255008494\n4.049748255008495 6.494331744991504 6.494331744991504\n6.494331744991504 6.494331744991504 4.049748255008495\n4.049748255008495 6.494331744991504 4.049748255008495\n5.27204 1.8273700885856363 3.444669911414364\n8.716709911414362 0.0 1.8273700885856352\n3.444669911414364 1.8273700885856363 5.27204\n9.321788255008494 6.494331744991504 1.2222917449915043\n4.049748255008495 4.049748255008495 4.049748255008495\n4.049748255008495 9.321788255008494 1.2222917449915043\n1.8273700885856352 8.716709911414362 0.0\n5.27204 8.716709911414364 7.099410088585636\n5.27204 8.716709911414362 3.444669911414364\n7.099410088585636 7.099410088585636 0.0\n8.716709911414362 1.8273700885856363 0.0\n3.4446699114143633 0.0 7.099410088585636\n8.716709911414362 0.0 8.716709911414362\n6.494331744991504 9.321788255008494 1.2222917449915043\n6.494331744991504 4.049748255008495 4.049748255008495\n6.494331744991504 6.494331744991504 6.494331744991504\n4.049748255008495 4.049748255008495 6.494331744991504\n5.27204 7.099410088585636 8.716709911414362\n4.049748255008495 1.2222917449915043 9.321788255008494\n6.494331744991504 1.2222917449915043 9.321788255008494\n4.049748255008495 1.2222917449915043 1.2222917449915043\n4.049748255008495 9.321788255008494 9.321788255008494\n6.494331744991504 9.321788255008494 9.321788255008494\n6.494331744991504 1.2222917449915043 1.2222917449915043\n3.444669911414364 5.27204 8.716709911414362\n5.27204 1.8273700885856363 7.099410088585636\n7.099410088585636 0.0 3.444669911414364\n1.8273700885856352 5.27204 7.099410088585636\n8.716709911414362 3.444669911414364 5.27204\n7.099410088585636 1.8273700885856363 5.27204\n5.27204 3.4446699114143633 8.716709911414364\n5.27204 3.444669911414364 1.8273700885856352\n1.8273700885856352 3.4446699114143633 5.27204\n6.494331744991504 4.049748255008495 6.494331744991504\n0.0 7.099410088585636 7.099410088585636\n8.716709911414362 5.27204 7.099410088585636\n1.8273700885856363 5.27204 3.444669911414364\n3.4446699114143633 8.716709911414364 5.27204\n0.0 1.8273700885856363 8.716709911414362\n9.321788255008494 6.494331744991504 9.321788255008494\n1.2222917449915043 6.494331744991504 9.321788255008494\n8.716709911414362 5.27204 3.4446699114143633\n0.0 1.8273700885856363 1.8273700885856363\n1.8273700885856363 0.0 8.716709911414362\n7.099410088585636 5.27204 1.8273700885856363\n3.444669911414364 0.0 3.4446699114143633\n3.4446699114143633 3.444669911414364 0.0\n0.0 3.4446699114143633 3.444669911414364\n0.0 3.444669911414364 7.099410088585636\n7.099410088585636 3.4446699114143633 0.0\n1.2222917449915043 4.049748255008495 1.2222917449915043\n9.321788255008494 4.049748255008495 1.2222917449915043\n1.2222917449915043 6.494331744991504 1.2222917449915043\n1.2222917449915043 4.049748255008495 9.321788255008494\n1.8273700885856363 1.8273700885856363 0.0\n7.099410088585636 0.0 7.099410088585636\n5.27204 7.099410088585636 1.8273700885856363\n1.8273700885856352 0.0 1.8273700885856363\n1.8273700885856363 7.099410088585636 5.27204\n0.0 8.716709911414362 8.716709911414364\n0.0 8.716709911414364 1.8273700885856352\n7.099410088585636 8.716709911414362 5.27204\n1.2222917449915043 9.321788255008494 6.494331744991504\n9.321788255008494 9.321788255008494 6.494331744991504\n1.2222917449915043 1.2222917449915043 6.494331744991504\n1.2222917449915043 9.321788255008494 4.049748255008495\n9.321788255008494 9.321788255008494 4.049748255008495\n9.321788255008494 1.2222917449915043 6.494331744991504\n1.2222917449915043 1.2222917449915043 4.049748255008495\n9.321788255008494 1.2222917449915043 4.049748255008495\n0.0 7.099410088585636 3.444669911414364\n3.4446699114143633 5.27204 1.8273700885856352\n8.716709911414362 7.099410088585636 5.27204\n8.716709911414362 8.716709911414364 0.0\n7.099410088585636 5.27204 8.716709911414362\n3.444669911414364 7.099410088585636 0.0\n0.0 5.27204 2.4419945404304264\n2.830045459569573 5.27204 5.27204\n7.7140345404304265 0.0 0.0\n0.0 0.0 2.830045459569573\n0.0 0.0 7.7140345404304265\n0.0 2.4419945404304264 5.27204\n0.0 8.102085459569572 5.27204\n2.4419945404304264 0.0 5.27204\n8.102085459569572 0.0 5.27204\n8.102085459569572 5.27204 0.0\n5.27204 5.27204 2.830045459569573\n5.27204 5.27204 7.7140345404304265\n5.27204 7.7140345404304265 5.27204\n5.27204 2.830045459569573 5.27204\n7.7140345404304265 5.27204 5.27204\n2.4419945404304264 5.27204 0.0\n0.0 2.830045459569573 0.0\n0.0 7.7140345404304265 0.0\n5.27204 0.0 8.102085459569572\n5.27204 0.0 2.4419945404304264\n5.27204 2.4419945404304264 0.0\n5.27204 8.102085459569572 0.0\n2.830045459569573 0.0 0.0\n0.0 5.27204 8.102085459569572\n""B6Fe20Nb3\n1.0\n6.456905064194005 -5.81555e-09 3.7278959503166\n2.15230201043764 6.087628475893835 3.7278959503166\n0.0 -0.0 7.4557919006332\nNb Fe B\n3 20 6\nCartesian\n0.0 0.0 0.0\n6.4569075 4.5657225 11.1836925\n2.1523025 1.5219075 3.7278975\n1.4062797418684498 3.9775638828271638 2.4357525668916176\n4.964866017593574 2.1100661171691737 3.727900000000001\n2.2380642405379776 3.6635357340000004e-12 6.163646033045304\n0.7460202581315508 2.110066117172838 1.2921474331083838\n1.4062797418684498 3.9775638828271638 5.020043966954698\n0.7460202581315508 2.110066117172838 6.163646033045307\n3.6443439824064265 3.9775638828308257 3.7278999999999995\n0.0 0.0 2.5842914000630794\n2.2380642405379776 3.6635357340000004e-12 1.2921474331083835\n5.302602579106385 3.7495057663390883 9.184377613343553\n3.3066074208936143 2.338124233660913 9.184382750691874\n4.304605993068916 5.160893386661768 7.455799887120874\n4.3046040069310845 0.9267366133382309 7.455790112879128\n2.308602225646105 3.749505766353566 7.455790112879127\n5.302602579106385 3.7495057663390883 5.727207249308125\n3.3066074208936143 2.338124233660913 5.727212386656447\n0.0 0.0 4.871498599936921\n4.218845759462023 -3.6635357340000004e-12 5.020043966954696\n4.218845759462023 -3.6635357340000004e-12 2.435752566891617\n6.300607774353896 2.338124233646434 7.4557998871208735\n2.3107237114156307 1.633928198681231 7.455792684013648\n6.298486288584372 4.45370180131877 7.455797315986356\n5.3015468022957855 1.6339281986664909 9.182545790445449\n3.3076631977042146 4.453701801333509 5.729044209554551\n3.3076631977042146 4.453701801333509 9.182545790445449\n5.3015468022957855 1.6339281986664909 5.7290442095545515\n""CIF file written using JARVIS-Tools package.\ndata_Nb3Fe20B6\n_symmetry_space_group_name_H-M 'Fm-3m'\n_cell_length_a 7.4558\n_cell_length_b 7.4558\n_cell_length_c 7.45579\n_cell_angle_alpha 60\n_cell_angle_beta 60\n_cell_angle_gamma 60\n\n_symmetry_Int_Tables_number 225\n_chemical_formula_structural Nb3Fe20B6\n_chemical_formula_sum B6Fe20Nb3\n_cell_volume 293.0665952717902\n_cell_formula_units_Z 1\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 0.73160 0.26840 0.26840 1\n B B2 1 0.26840 0.73160 0.73160 1\n B B3 1 0.26840 0.73160 0.26840 1\n B B4 1 0.73160 0.26840 0.73160 1\n B B5 1 0.73160 0.73160 0.26840 1\n B B6 1 0.26840 0.26840 0.73160 1\n Fe Fe1 1 -0.00000 0.65338 0.00000 1\n Fe Fe2 1 0.65338 0.34662 -0.00000 1\n Fe Fe3 1 0.34662 0.00000 0.65338 1\n Fe Fe4 1 0.00000 0.34662 -0.00000 1\n Fe Fe5 1 -0.00000 0.65338 0.34662 1\n Fe Fe6 1 0.00000 0.34662 0.65338 1\n Fe Fe7 1 0.34662 0.65338 0.00000 1\n Fe Fe8 1 -0.00000 -0.00000 0.34662 1\n Fe Fe9 1 0.34662 0.00000 0.00000 1\n Fe Fe10 1 0.61592 0.61592 0.61592 1\n Fe Fe11 1 0.38408 0.84777 0.38408 1\n Fe Fe12 1 0.84777 0.38408 0.38408 1\n Fe Fe13 1 0.61592 0.15223 0.61592 1\n Fe Fe14 1 0.15223 0.61592 0.61592 1\n Fe Fe15 1 0.61592 0.61592 0.15223 1\n Fe Fe16 1 0.38408 0.38408 0.38408 1\n Fe Fe17 1 -0.00000 -0.00000 0.65338 1\n Fe Fe18 1 0.65338 -0.00000 0.34662 1\n Fe Fe19 1 0.65338 -0.00000 -0.00000 1\n Fe Fe20 1 0.38408 0.38408 0.84777 1\n Nb Nb1 1 0.25000 0.25000 0.25000 1\n Nb Nb2 1 0.75000 0.75000 0.75000 1\n Nb Nb3 1 -0.00000 -0.00000 0.00000 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