130050'5,10,15,20,25,30,40,45,50,55,60,65,70,75''-192.26561159,-189.02670149,-189.39257652,-189.21597593,-189.21794485,-189.22650322,-189.22336478,-189.22444708,-189.22408282,-189.22415827,-189.22411923,-189.22412124,-189.22410953,-189.22412455''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300,1350,1400,1450,1500,1550''-189.02093649,-189.02670149,-189.04568099,-189.06578303,-189.08646679,-189.09499451,-189.10341959,-189.10452999,-189.10444484,-189.10521912,-189.10480224,-189.10554765,-189.10692303,-189.10793587,-189.10888347,-189.10967768,-189.1102329,-189.11030517,-189.11011316,-189.10993109,-189.1098223,-189.10975678'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-19385_PBEBO'https://www.materialsproject.org/materials/mp-19385''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-19385_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"14.854574259515744,22.988842095609606,22.989167849606808,29.96639068372401,30.457923650086798,30.458676590828908,31.389467442972546,31.39020022218949,34.04672346270378,34.04740517724033,34.88317607435995,34.88339853145006,38.111994282664725,38.50296734555715,43.2542451985503,43.25480219138487,46.975202129549274,49.22241649593285,49.22292052006479,54.12551220302754,54.12692527000845,63.106716757828906,63.10800062272748,63.384138912905755,63.91835195423416,65.50673752510576,65.50841518354056,71.67992151922144,89.96536430386492,89.96727267442455,89.96841769674276,104.00727579678309,112.06922559956902,145.8406200051862,158.08521020993243""5.963740458015267,3.8686719627017503,3.8686178814498735,2.9818702290076335,2.9348598220157216,2.9347889886717144,2.8498555101601966,2.849790654919015,2.6332688145119216,2.63321765053321,2.5720194554766467,2.572003563100055,2.361221087195923,2.338139860659478,2.0916818926285203,2.091656249541659,1.9343089407249368,1.851132160032911,1.851114385532526,1.6944557408160499,1.6944148441787645,1.4732108152452146,1.4731839373383755,1.4674299110078608,1.4564487479285357,1.4249277550800983,1.4248953274595075,1.3166344072559608,1.0905751994518735,1.0905570268387783,1.090546123706967,0.9782629962239049,0.9295189542650919,0.806488409015759,0.7852357927550809""2.2269403190140324,0.6823450054482489,1.3646265019154131,8.365963117546354,4.126776715136321,2.063251443390239,7.830526670191381,3.915003542781618,12.70343392205524,6.351377395539416,0.6088915671915186,1.2177450900850835,0.5220255481092869,0.8773772175237373,3.8220134180196568,1.9109296536261844,0.8623299602598932,1.586363770061538,0.7931548281744386,3.306305032135595,6.61203019439618,1.8931336750924823,3.7860216686467427,0.5219052634762917,0.7380670784121949,1.9765644085826437,0.9882066574295151,0.7101047765419312,0.8799759599661708,0.8799423088281095,0.879922120609044,0.5335135174418005,0.6082497503549975,1.3285296424516602,0.8847069355042586"JVASP-23225"DFT-SCF,JVASP-23225.zip,https://ndownloader.figshare.com/files/23285099;""JVASP-23225"YMnO3"YMnO3"Y,Mn,O"Y,Mn,O"3OptB88vdW"OptB88vdW"-2.55781-6.385311856mmP6_3cmhexagonal5.875.8711.9390.090.0120.05.875.8711.9390.090.0120.030305.371"n;a""Y,2.173,6.568,1.100,0.177,10.018;Y,2.173,6.569,1.100,0.177,10.019;Y,2.173,6.569,1.100,0.177,10.019;Y,2.173,6.569,1.100,0.177,10.018;Y,2.168,6.550,1.097,0.171,9.986;Y,2.169,6.549,1.096,0.171,9.985;Mn,0.275,6.318,5.041,0.000,11.634;Mn,0.275,6.318,5.058,0.000,11.650;Mn,0.276,6.317,5.038,0.000,11.631;Mn,0.276,6.317,5.037,0.000,11.630;Mn,0.275,6.318,5.056,0.000,11.649;Mn,0.275,6.318,5.041,0.000,11.634;O,1.564,3.418,0.000,0.000,4.982;O,1.564,3.418,0.000,0.000,4.982;O,1.564,3.418,0.000,0.000,4.982;O,1.564,3.418,0.000,0.000,4.982;O,1.564,3.420,0.000,0.000,4.984;O,1.564,3.420,0.000,0.000,4.984;O,1.561,3.517,0.000,0.000,5.078;O,1.560,3.514,0.000,0.000,5.074;O,1.561,3.527,0.000,0.000,5.088;O,1.561,3.527,0.000,0.000,5.088;O,1.560,3.514,0.000,0.000,5.074;O,1.561,3.517,0.000,0.000,5.077;O,1.563,3.537,0.000,0.000,5.100;O,1.563,3.541,0.000,0.000,5.104;O,1.562,3.530,0.000,0.000,5.093;O,1.562,3.530,0.000,0.000,5.093;O,1.563,3.540,0.000,0.000,5.103;O,1.563,3.537,0.000,0.000,5.100"355.8580.651"120\n5.86962 -10.16648 0.0 5.86962 10.16648 0.0 0.0 0.0 11.9269\nY -1.9565 1.6944 9.4962\nY 0.9783 6.7777 9.4962\nY 0.9783 -3.3888 9.4962\nY 3.9131 1.6944 9.4962\nY -1.9565 -1.6944 3.5328\nY 0.9783 3.3888 3.5328\nY 0.9783 -6.7777 3.5328\nY 3.9131 -1.6944 3.5328\nY -1.9565 1.6944 3.5328\nY 0.9783 6.7777 3.5328\nY 0.9783 -3.3888 3.5328\nY 3.9131 1.6944 3.5328\nY -1.9565 -1.6944 9.4962\nY 0.9783 3.3888 9.4962\nY 0.9783 -6.7777 9.4962\nY 3.9131 -1.6944 9.4962\nY -4.8914 0.0 4.1498\nY -1.9565 5.0832 4.1498\nY -1.9565 -5.0832 4.1498\nY 0.9783 0.0 4.1498\nY -4.8914 0.0 10.1133\nY -1.9565 5.0832 10.1133\nY -1.9565 -5.0832 10.1133\nY 0.9783 0.0 10.1133\nMn -3.9037 1.7107 0.7921\nMn -0.9689 6.7939 0.7921\nMn -0.9689 -3.3726 0.7921\nMn 1.9659 1.7107 0.7921\nMn -2.9442 -3.3726 6.7555\nMn -0.0094 1.7107 6.7555\nMn -0.0094 -8.4558 6.7555\nMn 2.9254 -3.3726 6.7555\nMn -2.916 0.0 6.7555\nMn 0.0188 5.0832 6.7555\nMn 0.0188 -5.0832 6.7555\nMn 2.9536 0.0 6.7555\nMn -0.9971 0.0 0.7921\nMn 1.9377 5.0832 0.7921\nMn 1.9377 -5.0832 0.7921\nMn 4.8726 0.0 0.7921\nMn -3.9037 -1.7107 0.7921\nMn -0.9689 3.3726 0.7921\nMn -0.9689 -6.7939 0.7921\nMn 1.9659 -1.7107 0.7921\nMn -2.9442 3.3726 6.7555\nMn -0.0094 8.4558 6.7555\nMn -0.0094 -1.7107 6.7555\nMn 2.9254 3.3726 6.7555\nO -1.9565 1.6944 6.9295\nO 0.9783 6.7777 6.9295\nO 0.9783 -3.3888 6.9295\nO 3.9131 1.6944 6.9295\nO -1.9565 -1.6944 0.966\nO 0.9783 3.3888 0.966\nO 0.9783 -6.7777 0.966\nO 3.9131 -1.6944 0.966\nO -1.9565 1.6944 0.966\nO 0.9783 6.7777 0.966\nO 0.9783 -3.3888 0.966\nO 3.9131 1.6944 0.966\nO -1.9565 -1.6944 6.9295\nO 0.9783 3.3888 6.9295\nO 0.9783 -6.7777 6.9295\nO 3.9131 -1.6944 6.9295\nO -4.8914 0.0 6.5312\nO -1.9565 5.0832 6.5312\nO -1.9565 -5.0832 6.5312\nO 0.9783 0.0 6.5312\nO -4.8914 0.0 12.4946\nO -1.9565 5.0832 12.4946\nO -1.9565 -5.0832 12.4946\nO 0.9783 0.0 12.4946\nO -3.0316 3.2212 4.853\nO -0.0968 8.3045 4.853\nO -0.0968 -1.862 4.853\nO 2.8381 3.2212 4.853\nO -3.8163 -1.862 10.8165\nO -0.8815 3.2212 10.8165\nO -0.8815 -6.9452 10.8165\nO 2.0533 -1.862 10.8165\nO -1.1718 0.0 10.8165\nO 1.763 5.0832 10.8165\nO 1.763 -5.0832 10.8165\nO 4.6978 0.0 10.8165\nO -2.7413 0.0 4.853\nO 0.1935 5.0832 4.853\nO 0.1935 -5.0832 4.853\nO 3.1283 0.0 4.853\nO -3.0316 -3.2212 4.853\nO -0.0968 1.862 4.853\nO -0.0968 -8.3045 4.853\nO 2.8381 -3.2212 4.853\nO -3.8163 1.862 10.8165\nO -0.8815 6.9452 10.8165\nO -0.8815 -3.2212 10.8165\nO 2.0533 1.862 10.8165\nO -2.8354 3.561 8.6675\nO 0.0994 8.6442 8.6675\nO 0.0994 -1.5223 8.6675\nO 3.0342 3.561 8.6675\nO -4.0125 -1.5223 2.704\nO -1.0777 3.561 2.704\nO -1.0777 -6.6055 2.704\nO 1.8572 -1.5223 2.704\nO -0.7795 0.0 2.704\nO 2.1553 5.0832 2.704\nO 2.1553 -5.0832 2.704\nO 5.0901 0.0 2.704\nO -3.1336 0.0 8.6675\nO -0.1988 5.0832 8.6675\nO -0.1988 -5.0832 8.6675\nO 2.736 0.0 8.6675\nO -2.8354 -3.561 8.6675\nO 0.0994 1.5223 8.6675\nO 0.0994 -8.6442 8.6675\nO 3.0342 -3.561 8.6675\nO -4.0125 1.5223 2.704\nO -1.0777 6.6055 2.704\nO -1.0777 -3.561 2.704\nO 1.8572 1.5223 2.704\n""Y24Mn24O72\n1.0\n5.86962 -10.16648 0.0\n5.86962 10.16648 0.0\n0.0 0.0 11.9269\nY Mn O\n24 24 72\nCartesian\n2.93481 1.694413333333333 8.720986857809168\n5.86962 0.0 9.338022964086024\n2.93481 -5.08324 9.338022964086024\n2.93481 5.08324 9.338022964086024\n0.0 0.0 9.338022964086024\n5.86962 0.0 3.374572964086024\n2.93481 -5.08324 3.374572964086024\n0.0 0.0 3.374572964086024\n8.80443 -1.6944133333333333 8.720986857809168\n5.86962 -6.777653333333333 8.720986857809168\n5.86962 3.3888266666666667 8.720986857809168\n2.93481 -1.6944133333333333 8.720986857809168\n2.93481 5.08324 3.374572964086024\n5.86962 -3.388826666666666 2.7575368578091672\n8.80443 1.6944133333333338 2.7575368578091672\n5.86962 -3.3888266666666667 8.720986857809168\n8.80443 1.694413333333333 8.720986857809168\n2.9348100000000006 -1.6944133333333338 2.7575368578091672\n5.869620000000001 3.388826666666666 2.7575368578091672\n5.86962 6.777653333333333 8.720986857809168\n8.80443 -1.6944133333333338 2.7575368578091672\n2.93481 1.6944133333333338 2.7575368578091672\n5.86962 6.777653333333333 2.7575368578091672\n5.869620000000001 -6.777653333333333 2.7575368578091672\n6.829097681197094 5.08324 0.016826884421381874\n7.816763840598547 3.3725520412851795 5.980276884421381\n4.881953840598547 -1.7106879587148205 5.980276884421381\n4.881953840598547 8.455792041285179 5.980276884421381\n1.947143840598547 3.3725520412851795 5.980276884421381\n6.857286159401453 -1.7106879587148203 0.016826884421381874\n3.922476159401453 -6.7939279587148205 0.016826884421381874\n0.987666159401453 -1.7106879587148203 0.016826884421381874\n9.763907681197095 2.1062085469568872e-16 0.016826884421381874\n6.829097681197094 -5.08324 0.016826884421381874\n3.894287681197094 2.1062085469568872e-16 0.016826884421381874\n3.922476159401453 3.3725520412851795 0.016826884421381874\n4.910142318802906 -5.08324 5.980276884421381\n7.844952318802906 1.1423750229342584e-17 5.980276884421381\n0.987666159401453 1.7106879587148203 0.016826884421381874\n3.922476159401453 6.7939279587148205 0.016826884421381874\n3.922476159401453 -3.3725520412851795 0.016826884421381874\n1.947143840598547 -3.3725520412851795 5.980276884421381\n6.857286159401453 1.7106879587148203 0.016826884421381874\n4.881953840598547 -8.455792041285179 5.980276884421381\n7.816763840598547 -3.3725520412851795 5.980276884421381\n1.975332318802906 1.1423750229342584e-17 5.980276884421381\n4.910142318802906 5.08324 5.980276884421381\n4.881953840598547 1.7106879587148205 5.980276884421381\n4.990738160858736 -1.5222679900901395 7.892203837429434\n4.009835664587561 -3.22124094068847 10.041203166745303\n4.990738160858736 8.644212009909861 7.892203837429434\n2.0559281608587354 3.5609720099098605 7.892203837429434\n6.944645664587561 1.8619990593115299 10.041203166745303\n4.009835664587561 6.94523905931153 10.041203166745303\n8.019671329175122 5.2583960914854057e-17 4.077753166745303\n7.72940433541244 -3.22124094068847 4.077753166745303\n4.794594335412439 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0.1907899542620173\n2.9348100000000006 -1.6944133333333338 0.1907899542620173\n8.80443 1.694413333333333 6.154239954262017\n5.86962 -3.3888266666666667 6.154239954262017\n5.86962 6.777653333333333 6.154239954262017\n2.93481 1.694413333333333 6.154239954262017\n5.869620000000001 -6.777653333333333 0.1907899542620173\n8.80443 -1.6944133333333333 6.154239954262017\n0.0 0.0 5.755919245983296\n2.93481 5.08324 5.755919245983296\n3.719568670824879 -5.2583960914854057e-17 10.041203166745303\n6.944645664587561 -1.8619990593115299 10.041203166745303\n4.009835664587561 -6.94523905931153 10.041203166745303\n4.009835664587561 3.22124094068847 10.041203166745303\n1.0750256645875607 -1.8619990593115299 10.041203166745303\n7.72940433541244 3.22124094068847 4.077753166745303\n4.794594335412439 -1.8619990593115299 4.077753166745303\n4.794594335412439 8.304480940688471 4.077753166745303\n1.8597843354124395 3.22124094068847 4.077753166745303\n5.86962 0.0 11.719369245983296\n2.93481 -5.08324 11.719369245983296\n2.93481 5.08324 11.719369245983296\n0.0 0.0 11.719369245983296\n5.86962 0.0 5.755919245983296\n2.93481 -5.08324 5.755919245983296\n6.6543786708248795 -5.08324 10.041203166745303\n6.748501839141265 1.5222679900901392 1.9287538374294328\n""Y6Mn6O8\n1.0\n2.93480758885837 -5.08323552778869 -0.0\n2.93480758885837 5.08323552778869 -0.0\n0.0 -0.0 11.926895533002996\nY Mn O\n6 6 18\nCartesian\n2.93481 -1.6944167221599675 2.7575368578091677\n2.93481 1.6944167221599673 8.720986857809164\n2.93481 -1.6944167221599675 8.720986857809164\n2.93481 1.6944167221599673 2.7575368578091677\n0.0 0.0 9.338022964086024\n0.0 0.0 3.374572964086024\n0.9876676268086566 -1.710690500333515 0.016826884421386166\n1.9753352536173132 6.085309006830809e-17 5.980276884421381\n1.9471423731913433 3.3725494996664844 5.980276884421381\n3.8942847463826866 -1.2098498952805581e-16 0.016826884421386166\n1.9471423731913433 -3.372549499666485 5.980276884421381\n0.9876676268086566 1.710690500333515 0.016826884421386166\n1.0750241971925854 1.8619965176857747 10.041203166745305\n0.8788803717236007 1.5222654484774831 1.9287538374294342\n2.0559296282763992 3.5609745515225164 7.892203837429438\n1.7577607434472002 4.172980719033307e-17 7.892203837429438\n0.8788803717236007 -1.5222654484774831 1.9287538374294342\n1.8597858028074148 -3.2212434823142253 4.077753166745307\n3.7195716056148305 1.775519397503302e-16 10.041203166745305\n1.8597858028074148 3.2212434823142253 4.077753166745307\n2.93481 -1.6944167221599675 6.154239954262024\n1.0750241971925854 -1.8619965176857747 10.041203166745305\n0.0 0.0 5.755919245983297\n0.0 0.0 11.719369245983295\n2.93481 1.6944167221599673 0.19078995426201667\n4.111859256552799 6.005099881520278e-17 1.9287538374294342\n2.93481 1.6944167221599673 6.154239954262024\n2.93481 -1.6944167221599675 0.19078995426201667\n2.150048394385171 -9.893704737662287e-17 4.077753166745307\n2.0559296282763992 -3.5609745515225164 7.892203837429438\n""CIF file written using JARVIS-Tools package.\ndata_YMnO3\n_symmetry_space_group_name_H-M 'P6_3cm'\n_cell_length_a 5.86962\n_cell_length_b 5.86962\n_cell_length_c 11.9269\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 YMnO3\n_chemical_formula_sum Y6Mn6O8\n_cell_volume 355.8584454683788\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 Mn Mn1 1 0.00000 0.33654 0.00141 1\n Mn Mn2 1 0.33654 0.00000 0.00141 1\n Mn Mn3 1 0.33654 0.33654 0.50141 1\n Mn Mn4 1 0.66346 -0.00000 0.50141 1\n Mn Mn5 1 0.66346 0.66346 0.00141 1\n Mn Mn6 1 -0.00000 0.66346 0.50141 1\n O O1 1 -0.00000 0.63370 0.34190 1\n O O2 1 0.00000 0.36630 0.84190 1\n O O3 1 0.63370 0.63370 0.84190 1\n O O4 1 0.66667 0.33333 0.51600 1\n O O5 1 0.63370 -0.00000 0.34190 1\n O O6 1 0.29947 -0.00000 0.16171 1\n O O7 1 0.29947 0.29947 0.66171 1\n O O8 1 0.00000 0.70053 0.66171 1\n O O9 1 -0.00000 0.29947 0.16171 1\n O O10 1 0.36630 0.36630 0.34190 1\n O O11 1 0.36630 0.00000 0.84190 1\n O O12 1 0.70053 0.00000 0.66171 1\n O O13 1 -0.00000 0.00000 0.98260 1\n O O14 1 0.33333 0.66667 0.01600 1\n O O15 1 0.70053 0.70053 0.16171 1\n O O16 1 0.33333 0.66667 0.51600 1\n O O17 1 0.66667 0.33333 0.01600 1\n O O18 1 -0.00000 0.00000 0.48260 1\n Y Y1 1 -0.00000 0.00000 0.28294 1\n Y Y2 1 -0.00000 0.00000 0.78294 1\n Y Y3 1 0.33333 0.66667 0.23120 1\n Y Y4 1 0.66667 0.33333 0.73120 1\n Y Y5 1 0.33333 0.66667 0.73120 1\n Y Y6 1 0.66667 0.33333 0.23120 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