130060'5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85''-180.67577801,-177.35082607,-177.72092284,-177.52831944,-177.52818438,-177.53793251,-177.53478765,-177.53478765,-177.53585761,-177.5355747,-177.53561113,-177.53559807,-177.53559154,-177.53557288,-177.53560539,-177.53559722,-177.53557909''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300,1350,1400,1450,1500,1550''-177.34060608,-177.35082607,-177.3706403,-177.39033091,-177.40918177,-177.42087364,-177.42767714,-177.42948822,-177.42962012,-177.43047973,-177.430273,-177.43102642,-177.43235445,-177.43354567,-177.43453949,-177.43559947,-177.43616054,-177.43621518,-177.43604853,-177.43589743,-177.43578053,-177.43574306'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-19056_PBEBO'https://www.materialsproject.org/materials/mp-19056''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-19056_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"14.883083010789818,23.062459474193822,23.06261781804359,30.024922733208175,30.58467739302712,30.58504311959851,31.516340161829344,31.516696142304017,34.17455772887393,34.174889010113866,34.97180156389945,34.971909783967,38.65206354825836,43.39071895864319,43.3909898385516,47.13219687902253,49.36764586603753,54.363725499803536,54.36441239033834,56.695422376685414,56.696090338635635,63.356009722674415,63.356634305867,63.67179078369047,65.79739686328418,65.79821293996032,71.9817237993013,90.42368568921734,90.42461614863235,90.42517442433508,112.72560251236358,143.96164089000584,147.37012281459923,160.52988352319193""5.952380952380952,3.8564892123670025,3.8564630928599275,2.976190476190476,2.9229851295712295,2.92295101134105,2.8386720758559774,2.838640825657051,2.623710872631266,2.623686197692735,2.5657043064722256,2.5656966149750873,2.329463427274052,2.0854190622598727,2.085406671714356,1.9282315464299637,1.846026177038751,1.6875928176049684,1.6875731192056618,1.6236005171413852,1.6235829756691502,1.4680136059298854,1.4680006395117031,1.4614925647856147,1.4193360379279887,1.4193204128285255,1.311855436315633,1.0862367502844648,1.0862279953578338,1.0862227425034658,0.9259613131853905,0.8106814776616181,0.8032658432801629,0.7821832915614121""8.636836255810248,0.8173418087670064,1.6346382339930423,6.1924788249419676,6.434308604073349,3.2170553480019772,2.703725945707795,1.351819510760942,13.431812696914692,6.71573609151928,0.8623763655479524,1.7247174142621982,0.7545036224980378,4.489783448443607,2.244850560027583,0.9957454356124376,0.5550472207057716,2.2714088720173984,4.5426331594933025,0.610471918206576,1.2209034823670641,1.4702354718694461,2.9403816204214612,0.848444623464586,2.1384969237521205,1.0692097547687494,0.9407808493296175,0.9809397356182745,0.9809232268601983,0.9809133222245536,0.5099016471726763,0.5752697969552348,1.6341231367058322,1.5103690788745845"JVASP-23192"DFT-SCF,JVASP-23192.zip,https://ndownloader.figshare.com/files/23285051;""JVASP-23192"HoMnO3"HoMnO3"Ho,Mn,O"Ho,Mn,O"3OptB88vdW"OptB88vdW"-2.56584-5.991491856mmP6_3cmhexagonal5.855.8511.990.090.0120.05.855.8511.990.090.0120.030307.575"n;a""Ho,0.361,7.027,1.456,0.0,8.844;Ho,0.361,7.026,1.456,0.0,8.843;Ho,0.361,7.026,1.456,0.0,8.843;Ho,0.361,7.027,1.456,0.0,8.844;Ho,0.355,7.002,1.456,0.0,8.812;Ho,0.355,7.002,1.456,0.0,8.813;Mn,0.277,6.321,5.045,0.0,11.642;Mn,0.278,6.320,5.041,0.0,11.639;Mn,0.277,6.321,5.061,0.0,11.659;Mn,0.277,6.321,5.064,0.0,11.662;Mn,0.278,6.320,5.043,0.0,11.641;Mn,0.277,6.321,5.044,0.0,11.642;O,1.564,3.423,0.000,0.0,4.987;O,1.564,3.423,0.000,0.0,4.987;O,1.564,3.422,0.000,0.0,4.987;O,1.564,3.423,0.000,0.0,4.987;O,1.564,3.426,0.000,0.0,4.990;O,1.564,3.427,0.000,0.0,4.990;O,1.560,3.518,0.000,0.0,5.078;O,1.560,3.529,0.000,0.0,5.090;O,1.559,3.514,0.000,0.0,5.074;O,1.559,3.514,0.000,0.0,5.073;O,1.561,3.529,0.000,0.0,5.089;O,1.560,3.518,0.000,0.0,5.078;O,1.562,3.541,0.000,0.0,5.103;O,1.561,3.533,0.000,0.0,5.094;O,1.563,3.544,0.000,0.0,5.107;O,1.563,3.545,0.000,0.0,5.107;O,1.561,3.533,0.000,0.0,5.094;O,1.562,3.541,0.000,0.0,5.103"352.3090.624"120\n5.8458 -10.12522 0.0 5.8458 10.12522 0.0 0.0 0.0 11.90433\nHo -1.9486 -1.6875 3.6246\nHo 0.9743 3.3751 3.6246\nHo 0.9743 -6.7501 3.6246\nHo 3.8972 -1.6875 3.6246\nHo -1.9486 1.6875 9.5768\nHo 0.9743 6.7501 9.5768\nHo 0.9743 -3.3751 9.5768\nHo 3.8972 1.6875 9.5768\nHo -1.9486 -1.6875 9.5768\nHo 0.9743 3.3751 9.5768\nHo 0.9743 -6.7501 9.5768\nHo 3.8972 -1.6875 9.5768\nHo -1.9486 1.6875 3.6246\nHo 0.9743 6.7501 3.6246\nHo 0.9743 -3.3751 3.6246\nHo 3.8972 1.6875 3.6246\nHo -4.8715 -0.0 8.9489\nHo -1.9486 5.0626 8.9489\nHo -1.9486 -5.0626 8.9489\nHo 0.9743 -0.0 8.9489\nHo -4.8715 -0.0 2.9967\nHo -1.9486 5.0626 2.9967\nHo -1.9486 -5.0626 2.9967\nHo 0.9743 -0.0 2.9967\nMn -3.8888 1.702 0.4009\nMn -0.9659 6.7647 0.4009\nMn -0.9659 -3.3606 0.4009\nMn 1.957 1.702 0.4009\nMn -2.9062 -0.0 6.353\nMn 0.0167 5.0626 6.353\nMn 0.0167 -5.0626 6.353\nMn 2.9396 0.0 6.353\nMn -2.9313 -3.3606 6.353\nMn -0.0084 1.702 6.353\nMn -0.0084 -8.4232 6.353\nMn 2.9145 -3.3606 6.353\nMn -3.8888 -1.702 0.4009\nMn -0.9659 3.3606 0.4009\nMn -0.9659 -6.7647 0.4009\nMn 1.957 -1.702 0.4009\nMn -0.991 0.0 0.4009\nMn 1.9319 5.0626 0.4009\nMn 1.9319 -5.0626 0.4009\nMn 4.8548 -0.0 0.4009\nMn -2.9313 3.3606 6.353\nMn -0.0084 8.4232 6.353\nMn -0.0084 -1.702 6.353\nMn 2.9145 3.3606 6.353\nO -1.9486 -1.6875 6.1676\nO 0.9743 3.3751 6.1676\nO 0.9743 -6.7501 6.1676\nO 3.8972 -1.6875 6.1676\nO -1.9486 1.6875 12.1198\nO 0.9743 6.7501 12.1198\nO 0.9743 -3.3751 12.1198\nO 3.8972 1.6875 12.1198\nO -1.9486 -1.6875 12.1198\nO 0.9743 3.3751 12.1198\nO 0.9743 -6.7501 12.1198\nO 3.8972 -1.6875 12.1198\nO -1.9486 1.6875 6.1676\nO 0.9743 6.7501 6.1676\nO 0.9743 -3.3751 6.1676\nO 3.8972 1.6875 6.1676\nO -4.8715 -0.0 6.5831\nO -1.9486 5.0626 6.5831\nO -1.9486 -5.0626 6.5831\nO 0.9743 -0.0 6.5831\nO -4.8715 -0.0 0.631\nO -1.9486 5.0626 0.631\nO -1.9486 -5.0626 0.631\nO 0.9743 -0.0 0.631\nO -3.022 3.2034 8.255\nO -0.0991 8.266 8.255\nO -0.0991 -1.8592 8.255\nO 2.8238 3.2034 8.255\nO -1.1725 -0.0 2.3028\nO 1.7504 5.0626 2.3028\nO 1.7504 -5.0626 2.3028\nO 4.6733 0.0 2.3028\nO -3.7981 -1.8592 2.3028\nO -0.8752 3.2034 2.3028\nO -0.8752 -6.9218 2.3028\nO 2.0477 -1.8592 2.3028\nO -3.022 -3.2034 8.255\nO -0.0991 1.8592 8.255\nO -0.0991 -8.266 8.255\nO 2.8238 -3.2034 8.255\nO -2.7247 -0.0 8.255\nO 0.1982 5.0626 8.255\nO 0.1982 -5.0626 8.255\nO 3.1211 0.0 8.255\nO -3.7981 1.8592 2.3028\nO -0.8752 6.9218 2.3028\nO -0.8752 -3.2034 2.3028\nO 2.0477 1.8592 2.3028\nO -2.8205 3.5524 4.4394\nO 0.1024 8.615 4.4394\nO 0.1024 -1.5102 4.4394\nO 3.0253 3.5524 4.4394\nO -0.7695 0.0 10.3915\nO 2.1534 5.0626 10.3915\nO 2.1534 -5.0626 10.3915\nO 5.0763 0.0 10.3915\nO -3.9996 -1.5102 10.3915\nO -1.0767 3.5524 10.3915\nO -1.0767 -6.5728 10.3915\nO 1.8462 -1.5102 10.3915\nO -2.8205 -3.5524 4.4394\nO 0.1024 1.5102 4.4394\nO 0.1024 -8.615 4.4394\nO 3.0253 -3.5524 4.4394\nO -3.1277 0.0 4.4394\nO -0.2048 5.0626 4.4394\nO -0.2048 -5.0626 4.4394\nO 2.7181 0.0 4.4394\nO -3.9996 1.5102 10.3915\nO -1.0767 6.5728 10.3915\nO -1.0767 -3.5524 10.3915\nO 1.8462 1.5102 10.3915\n""Ho24Mn24O72\n1.0\n5.8458 -10.12522 0.0\n5.8458 10.12522 0.0\n0.0 0.0 11.90433\nHo Mn O\n24 24 72\nCartesian\n2.9229 -1.6875366666666667 3.233351524393489\n5.8458 0.0 2.6054295832206127\n2.9229 -5.06261 2.6054295832206127\n2.9229 5.06261 2.6054295832206127\n0.0 0.0 2.6054295832206127\n5.8458 0.0 8.557594583220613\n2.9229 -5.06261 8.557594583220613\n0.0 0.0 8.557594583220613\n8.768699999999999 1.6875366666666667 3.233351524393489\n5.8458 -3.375073333333334 3.233351524393489\n5.8458 6.750146666666667 3.233351524393489\n2.9229 1.6875366666666667 3.233351524393489\n2.9229 5.06261 8.557594583220613\n5.8458 -6.750146666666667 9.185516524393488\n8.768699999999999 -1.6875366666666667 9.185516524393488\n5.8458 -6.750146666666667 3.233351524393489\n8.768699999999999 -1.6875366666666667 3.233351524393489\n2.9229 1.6875366666666667 9.185516524393488\n5.8458 6.750146666666667 9.185516524393488\n5.8458 3.375073333333334 3.233351524393489\n8.768699999999999 1.6875366666666667 9.185516524393488\n2.9229 -1.6875366666666667 9.185516524393488\n5.8458 3.375073333333334 9.185516524393488\n5.8458 -3.375073333333334 9.185516524393488\n3.9055740872499944 3.360568992489413 0.009613224775010734\n7.786025912750005 3.360568992489413 5.961778224775011\n4.8631259127500055 -1.7020410075105872 5.961778224775011\n4.8631259127500055 8.423178992489413 5.961778224775011\n1.9402259127500054 3.360568992489413 5.961778224775011\n9.726251825500011 5.455861469003781e-17 0.009613224775010734\n6.803351825500011 -5.06261 0.009613224775010734\n3.880451825500011 5.455861469003781e-17 0.009613224775010734\n6.828474087249994 -1.7020410075105872 0.009613224775010734\n3.9055740872499944 -6.7646510075105875 0.009613224775010734\n0.9826740872499945 -1.7020410075105872 0.009613224775010734\n6.803351825500011 5.06261 0.009613224775010734\n4.8631259127500055 -8.423178992489413 5.961778224775011\n7.786025912750005 -3.360568992489413 5.961778224775011\n0.9826740872499945 1.7020410075105872 0.009613224775010734\n3.9055740872499944 6.7646510075105875 0.009613224775010734\n3.9055740872499944 -3.360568992489413 0.009613224775010734\n1.965348174499989 -5.455861469003781e-17 5.961778224775011\n6.828474087249994 1.7020410075105872 0.009613224775010734\n4.888248174499989 -5.06261 5.961778224775011\n7.811148174499989 -5.455861469003781e-17 5.961778224775011\n1.9402259127500054 -3.360568992489413 5.961778224775011\n4.8631259127500055 1.7020410075105872 5.961778224775011\n4.888248174499989 5.06261 5.961778224775011\n4.973892476472244 -1.5101877408350775 4.04810210498818\n3.9963230286873443 -3.2033872557176655 1.911572017505096\n4.973892476472244 8.615032259164924 4.04810210498818\n2.0509924764722447 3.552422259164923 4.04810210498818\n6.919223028687344 1.8592227442823348 1.911572017505096\n3.9963230286873443 6.9218327442823355 1.911572017505096\n7.695276971312655 -3.2033872557176655 7.863737017505097\n7.992646057374689 3.162530868355586e-17 7.863737017505097\n5.069746057374688 -5.06261 7.863737017505097\n5.069746057374688 5.06261 7.863737017505097\n2.1468460573746886 3.162530868355586e-17 7.863737017505097\n7.896792476472244 3.552422259164923 4.04810210498818\n4.772376971312656 -8.265997255717666 7.863737017505097\n4.772376971312656 1.8592227442823348 7.863737017505097\n1.0734230286873443 1.8592227442823348 1.911572017505096\n4.101984952944489 -1.3090584212864743e-16 10.00026710498818\n3.794807523527755 -6.572797740835078 10.00026710498818\n7.02488495294449 -5.06261 10.00026710498818\n1.8494769713126555 -3.2033872557176655 7.863737017505097\n3.794807523527755 6.572797740835078 10.00026710498818\n0.871907523527755 1.5101877408350777 10.00026710498818\n7.58961504705551 -9.113876279638388e-17 4.04810210498818\n4.66671504705551 -5.06261 4.04810210498818\n4.66671504705551 5.06261 4.04810210498818\n1.74381504705551 -9.113876279638388e-17 4.04810210498818\n7.896792476472244 -3.552422259164923 4.04810210498818\n4.973892476472244 -8.615032259164924 4.04810210498818\n4.973892476472244 1.5101877408350775 4.04810210498818\n2.0509924764722447 -3.552422259164923 4.04810210498818\n6.717707523527754 -1.5101877408350777 10.00026710498818\n3.794807523527755 3.5524222591649224 10.00026710498818\n0.871907523527755 -1.5101877408350777 10.00026710498818\n9.947784952944488 -1.3090584212864743e-16 10.00026710498818\n7.02488495294449 5.06261 10.00026710498818\n6.919223028687344 -1.8592227442823348 1.911572017505096\n8.768699999999999 -1.6875366666666667 11.728504813094846\n3.9963230286873443 3.2033872557176655 1.911572017505096\n5.8458 6.750146666666667 5.776339813094847\n2.9229 1.6875366666666667 5.776339813094847\n3.794807523527755 -3.5524222591649224 10.00026710498818\n5.8458 -6.750146666666667 11.728504813094846\n5.8458 3.375073333333334 11.728504813094846\n2.9229 -1.6875366666666667 11.728504813094846\n5.8458 -3.375073333333334 5.776339813094847\n8.768699999999999 1.6875366666666667 11.728504813094846\n5.8458 6.750146666666667 11.728504813094846\n2.9229 1.6875366666666667 11.728504813094846\n8.768699999999999 -1.6875366666666667 5.776339813094847\n5.8458 -6.750146666666667 5.776339813094847\n5.8458 3.375073333333334 5.776339813094847\n2.9229 -1.6875366666666667 5.776339813094847\n5.8458 -3.375073333333334 11.728504813094846\n8.768699999999999 1.6875366666666667 5.776339813094847\n0.0 0.0 6.191881605667687\n2.9229 5.06261 6.191881605667687\n1.0734230286873443 -1.8592227442823348 1.911572017505096\n9.544753942625311 -3.162530868355586e-17 1.911572017505096\n6.621853942625311 -5.06261 1.911572017505096\n6.621853942625311 5.06261 1.911572017505096\n3.698953942625311 -3.162530868355586e-17 1.911572017505096\n7.695276971312655 3.2033872557176655 7.863737017505097\n4.772376971312656 -1.8592227442823348 7.863737017505097\n4.772376971312656 8.265997255717666 7.863737017505097\n1.8494769713126555 3.2033872557176655 7.863737017505097\n5.8458 0.0 0.23971660566768552\n2.9229 -5.06261 0.23971660566768552\n2.9229 5.06261 0.23971660566768552\n0.0 0.0 0.23971660566768552\n5.8458 0.0 6.191881605667687\n2.9229 -5.06261 6.191881605667687\n3.9963230286873443 -6.9218327442823355 1.911572017505096\n6.717707523527754 1.5101877408350777 10.00026710498818\n""Ho6Mn6O8\n1.0\n2.92289934584689 -5.062610814842201 0.0\n2.92289934584689 5.062610814842201 -0.0\n0.0 -0.0 11.904332782441774\nHo Mn O\n6 6 18\nCartesian\n2.9229 1.6875400417399677 9.185516524393488\n2.9229 -1.6875400417399675 3.2333515243934894\n2.9229 1.6875400417399677 3.2333515243934894\n2.9229 -1.6875400417399675 9.185516524393488\n0.0 0.0 2.605429583220612\n0.0 0.0 8.557594583220608\n0.9826726257956792 -1.7020384762081135 0.009613224775013312\n1.9402273742043217 3.3605715237918883 5.961778224775011\n1.965345251591357 6.858996048692139e-17 5.961778224775011\n0.9826726257956792 1.7020384762081135 0.009613224775013312\n1.9402273742043217 -3.3605715237918883 5.961778224775011\n3.880454748408641 -1.4147887761112456e-16 0.009613224775013312\n3.698951019759887 1.7250792991521707e-16 1.9115720175050972\n4.1019820300005545 8.081021972460125e-17 10.00026710498818\n1.7438179699994454 -8.081021972460125e-17 4.048102104988179\n2.0509910150002773 3.5524197278726377 4.048102104988179\n0.8719089849997222 -1.5101902721273621 10.00026710498818\n1.8494755098799438 -3.2033847244027176 7.863737017505097\n1.0734244901200567 1.8592252755972831 1.9115720175050972\n2.146848980240114 4.452183314323614e-18 7.863737017505097\n2.9229 1.6875400417399677 5.776339813094846\n1.0734244901200567 -1.8592252755972831 1.9115720175050972\n0.0 0.0 6.191881605667688\n0.0 0.0 0.23971660566768693\n2.9229 -1.6875400417399675 11.728504813094846\n0.8719089849997222 1.5101902721273621 10.00026710498818\n2.9229 -1.6875400417399675 5.776339813094846\n2.9229 1.6875400417399677 11.728504813094846\n1.8494755098799436 3.203384724402718 7.863737017505097\n2.0509910150002777 -3.5524197278726377 4.048102104988179\n""CIF file written using JARVIS-Tools package.\ndata_HoMnO3\n_symmetry_space_group_name_H-M 'P6_3cm'\n_cell_length_a 5.8458\n_cell_length_b 5.8458\n_cell_length_c 11.9043\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 120\n\n_symmetry_Int_Tables_number 185\n_chemical_formula_structural HoMnO3\n_chemical_formula_sum Ho6Mn6O8\n_cell_volume 352.308772480016\n_cell_formula_units_Z 6\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 Ho Ho1 1 0.33333 0.66667 0.77161 1\n Ho Ho2 1 0.66667 0.33333 0.27161 1\n Ho Ho3 1 0.33333 0.66667 0.27161 1\n Ho Ho4 1 0.66667 0.33333 0.77161 1\n Ho Ho5 1 -0.00000 0.00000 0.21886 1\n Ho Ho6 1 -0.00000 0.00000 0.71886 1\n Mn Mn1 1 0.33620 -0.00000 0.00081 1\n Mn Mn2 1 0.00000 0.66380 0.50081 1\n Mn Mn3 1 0.33620 0.33620 0.50081 1\n Mn Mn4 1 -0.00000 0.33620 0.00081 1\n Mn Mn5 1 0.66380 0.00000 0.50081 1\n Mn Mn6 1 0.66380 0.66380 0.00081 1\n O O1 1 0.63275 0.63275 0.16058 1\n O O2 1 0.70170 0.70170 0.84005 1\n O O3 1 0.29830 0.29830 0.34005 1\n O O4 1 -0.00000 0.70170 0.34005 1\n O O5 1 0.29830 0.00000 0.84005 1\n O O6 1 0.63275 0.00000 0.66058 1\n O O7 1 -0.00000 0.36725 0.16058 1\n O O8 1 0.36725 0.36725 0.66058 1\n O O9 1 0.33333 0.66667 0.48523 1\n O O10 1 0.36725 -0.00000 0.16058 1\n O O11 1 -0.00000 0.00000 0.52014 1\n O O12 1 -0.00000 0.00000 0.02014 1\n O O13 1 0.66667 0.33333 0.98523 1\n O O14 1 0.00000 0.29830 0.84005 1\n O O15 1 0.66667 0.33333 0.48523 1\n O O16 1 0.33333 0.66667 0.98523 1\n O O17 1 0.00000 0.63275 0.66058 1\n O O18 1 0.70170 -0.00000 0.34005 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