80035'5,15,20,25,30,35,40,45,50,55,60''-21.40021809,-20.79340355,-20.96137536,-21.00417404,-21.00660995,-21.00728363,-21.00807322,-21.00807322,-21.00810173,-21.0081419,-21.00814769''500,550,600,650,700,750,800,850,900,950,1000,1050''-21.40162051,-21.40021809,-21.39766775,-21.39563673,-21.39475843,-21.39426137,-21.39440021,-21.39486076,-21.3948789,-21.39521591,-21.39360071,-21.39327752'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-16818_PBEBO'https://www.materialsproject.org/materials/mp-16818''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-16818_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"12.086232898943798,14.49604166114742,16.364044125718817,17.723859595820166,23.77180776852572,23.955620320480765,25.622117558357765,27.41642118338369,27.606353377036793,27.620776857290185,28.098177514709462,28.760519115192828,29.891603124757722,30.05820418956569,31.90447582081564,32.29571879550877,32.93775431456623,34.48073969245124,34.60010436426197,35.89046980386928,36.96359279443099,37.10925293200286,37.84992301791496,40.51246044810824,40.83146867218487,41.917578618262496,42.39068043041682,43.27309156243833,44.64535949412781,46.74133223826672,46.86168339320644,47.17576748293039,48.461225473394414,49.83652314782389,50.54895315184634,51.38368265910183,53.86585070489527,59.565452582844024,67.00525262326204,81.83800012919438""7.322788517867605,6.11042539229295,5.416869598346472,5.004222486551406,3.742994336408183,3.7146889775046836,3.4767360039108697,3.2531376524017754,3.2311862303640084,3.2295316939982417,3.1757367620860966,3.104090501113818,2.989160121465726,2.9729709400392004,2.805018807480147,2.7719259341390394,2.719347521929679,2.6011109416996963,2.5924104992551538,2.502111243275703,2.4318986223542147,2.4226870894191834,2.376964964988836,2.226682647863368,2.210019971997414,2.1552357516023175,2.1322712694627923,2.090814611815793,2.0296856595485098,1.9434404027689927,1.9387295355375334,1.9265522970624331,1.8784128280934214,1.8297518607214567,1.8056231994488237,1.7782359455071213,1.7020088679698429,1.552045250556909,1.3966569304772312,1.1769925006470077""7.753608715680547,0.5180124476943285,1.2788679932265747,1.319293752302102,0.7422446228325975,0.9443470198358466,1.9783245525556967,2.5174926668524265,13.134043281852799,0.5334572424983871,2.2102530806587506,6.8102265448408525,1.4112833393118691,6.851446107050748,2.9470580848427823,2.3315848141826225,0.5335559522646743,0.9769680212022617,0.8476529828783336,1.1522423654512302,4.6063973117343915,1.880523476057844,1.7132185997761091,2.4062585948687123,0.765350220222285,1.341341920290951,2.3396890936221073,0.700409993664761,2.3851452848805788,1.3969834444942595,0.5222778139568583,1.4895803911017917,0.6389154548672297,0.8847604957447349,0.7108729396766056,1.262752699548279,1.128288761241854,0.510704257985246,0.5831490631307608,0.8628438697340676"JVASP-22788"DFT-SCF,JVASP-22788.zip,https://ndownloader.figshare.com/files/23287115;""JVASP-22788"Rb2Cd3Se4"Rb2Cd3Se4"Rb,Cd,Se"Rb,Cd,Se"3OptB88vdW"OptB88vdW"-0.8852-0.5885962mmmPnmaorthorhombic6.8511.0914.6590.090.090.014.6511.096.8590.090.090.036364.917"n;a""Rb,1.950,5.421,0.024,0.0,7.395;Rb,1.950,5.421,0.024,0.0,7.395;Rb,1.950,5.421,0.024,0.0,7.395;Rb,1.950,5.421,0.024,0.0,7.395;Rb,1.952,5.421,0.027,0.0,7.400;Rb,1.952,5.421,0.027,0.0,7.400;Rb,1.951,5.421,0.027,0.0,7.400;Rb,1.951,5.421,0.027,0.0,7.400;Cd,0.451,0.285,9.565,0.0,10.300;Cd,0.451,0.284,9.565,0.0,10.300;Cd,0.451,0.284,9.565,0.0,10.300;Cd,0.451,0.285,9.565,0.0,10.300;Cd,0.451,0.285,9.565,0.0,10.300;Cd,0.451,0.284,9.565,0.0,10.300;Cd,0.451,0.284,9.565,0.0,10.300;Cd,0.451,0.285,9.565,0.0,10.300;Cd,0.451,0.276,9.564,0.0,10.292;Cd,0.451,0.276,9.564,0.0,10.292;Cd,0.451,0.276,9.564,0.0,10.292;Cd,0.451,0.276,9.564,0.0,10.292;Se,1.483,2.406,0.015,0.0,3.904;Se,1.483,2.405,0.015,0.0,3.902;Se,1.483,2.405,0.015,0.0,3.902;Se,1.483,2.406,0.015,0.0,3.904;Se,1.483,2.406,0.015,0.0,3.904;Se,1.483,2.405,0.015,0.0,3.902;Se,1.483,2.405,0.015,0.0,3.902;Se,1.483,2.406,0.015,0.0,3.904;Se,1.482,2.405,0.012,0.0,3.898;Se,1.482,2.405,0.012,0.0,3.898;Se,1.482,2.405,0.012,0.0,3.898;Se,1.482,2.405,0.012,0.0,3.898;Se,1.482,2.405,0.015,0.0,3.902;Se,1.482,2.405,0.015,0.0,3.902;Se,1.482,2.405,0.015,0.0,3.902;Se,1.482,2.405,0.015,0.0,3.902"1113.060.65"72\n13.70914 0.0 0.0 0.0 11.08729 0.0 0.0 0.0 14.64579\nRb -6.5135 -2.4638 7.1622\nRb 0.3411 -2.4638 7.1622\nRb -3.0862 3.0798 0.9743\nRb 3.7683 3.0798 0.9743\nRb 0.0398 3.0798 8.2972\nRb 6.8943 3.0798 8.2972\nRb -3.3875 -2.4638 14.4851\nRb 3.467 -2.4638 14.4851\nRb -3.2369 0.308 7.7297\nRb 3.6177 0.308 7.7297\nRb -6.6642 -5.2357 0.4068\nRb 0.1904 -5.2357 0.4068\nRb -3.2369 -5.2357 7.7297\nRb 3.6177 -5.2357 7.7297\nRb -6.6642 0.308 0.4068\nRb 0.1904 0.308 0.4068\nCd -1.1073 1.3457 4.0019\nCd 5.7473 1.3457 4.0019\nCd -4.5346 -0.7297 4.1346\nCd 2.32 -0.7297 4.1346\nCd -5.3665 -4.198 11.4575\nCd 1.4881 -4.198 11.4575\nCd -1.9392 4.8139 11.3248\nCd 4.9154 4.8139 11.3248\nCd -5.3665 -0.7297 11.4575\nCd 1.4881 -0.7297 11.4575\nCd -1.9392 1.3457 11.3248\nCd 4.9154 1.3457 11.3248\nCd -1.1073 4.8139 4.0019\nCd 5.7473 4.8139 4.0019\nCd -4.5346 -4.198 4.1346\nCd 2.32 -4.198 4.1346\nCd -1.5004 -2.4638 10.7218\nCd 5.3541 -2.4638 10.7218\nCd -4.9277 3.0798 12.0606\nCd 1.9268 3.0798 12.0606\nCd -4.9733 3.0798 4.7377\nCd 1.8812 3.0798 4.7377\nCd -1.546 -2.4638 3.3989\nCd 5.3085 -2.4638 3.3989\nSe -6.0396 0.7082 5.7564\nSe 0.815 0.7082 5.7564\nSe -2.6123 -0.0923 2.3801\nSe 4.2423 -0.0923 2.3801\nSe -0.4342 -4.8354 9.703\nSe 6.4204 -4.8354 9.703\nSe -3.8615 5.4514 13.0793\nSe 2.9931 5.4514 13.0793\nSe -0.4342 -0.0923 9.703\nSe 6.4204 -0.0923 9.703\nSe -3.8615 0.7082 13.0793\nSe 2.9931 0.7082 13.0793\nSe -6.0396 5.4514 5.7564\nSe 0.815 5.4514 5.7564\nSe -2.6123 -4.8354 2.3801\nSe 4.2423 -4.8354 2.3801\nSe -0.0926 -2.4638 13.01\nSe 6.7619 -2.4638 13.01\nSe -3.5199 3.0798 9.7723\nSe 3.3346 3.0798 9.7723\nSe -6.3811 3.0798 2.4494\nSe 0.4734 3.0798 2.4494\nSe -2.9538 -2.4638 5.6872\nSe 3.9007 -2.4638 5.6872\nSe -0.5598 3.0798 12.8937\nSe 6.2947 3.0798 12.8937\nSe -2.4867 3.0798 5.5708\nSe 4.3679 3.0798 5.5708\nSe -5.9139 -2.4638 2.5658\nSe 0.9406 -2.4638 2.5658\nSe -3.9871 -2.4638 9.8887\nSe 2.8675 -2.4638 9.8887\n""Rb6Cd24Se32\n1.0\n13.70914 0.0 0.0\n0.0 11.08729 0.0\n0.0 0.0 14.64579\nRb Cd Se\n16 24 32\nCartesian\n0.1506493326541475 2.7718225 6.755421404759159\n6.85457 5.543645 0.0\n0.0 5.543645 0.0\n3.427285 0.0 7.322895\n6.85457 0.0 0.0\n0.0 0.0 0.0\n10.281855 5.543645 7.322895\n3.427285 5.543645 7.322895\n10.281855 0.0 7.322895\n3.2766356673458525 2.7718225 14.078316404759159\n13.558490667345852 8.3154675 7.890368595240841\n6.7039206673458525 8.3154675 7.890368595240841\n10.432504332654148 8.3154675 0.5674735952408413\n3.5779343326541477 8.3154675 0.5674735952408413\n7.005219332654147 2.7718225 6.755421404759159\n10.131205667345853 2.7718225 14.078316404759159\n2.129588161658241 1.0377134311787257 3.7278108864564192\n8.984158161658241 1.0377134311787257 3.7278108864564192\n5.1637270618775855 2.7718225 10.314944941387543\n12.018297061877586 2.7718225 10.314944941387543\n5.118127938122414 2.7718225 2.992049941387543\n1.6908429381224142 8.3154675 4.330845058612456\n8.545412938122414 8.3154675 4.330845058612456\n11.972697938122414 2.7718225 2.992049941387543\n12.41144316165824 10.049576568821273 3.5950841135435807\n1.7364420618775858 8.3154675 11.653740058612456\n5.55687316165824 10.049576568821273 3.5950841135435807\n8.591012061877585 8.3154675 11.653740058612456\n4.724981838341759 6.581358431178726 10.91797911354358\n11.579551838341759 6.581358431178726 10.91797911354358\n5.55687316165824 6.581358431178726 3.5950841135435807\n12.41144316165824 6.581358431178726 3.5950841135435807\n2.129588161658241 4.505931568821273 3.7278108864564192\n1.2976968383417598 1.0377134311787257 11.050705886456418\n8.984158161658241 4.505931568821273 3.7278108864564192\n4.724981838341759 10.049576568821273 10.91797911354358\n11.579551838341759 10.049576568821273 10.91797911354358\n1.2976968383417598 4.505931568821273 11.050705886456418\n8.15226683834176 4.505931568821273 11.050705886456418\n8.15226683834176 1.0377134311787257 11.050705886456418\n13.426096125586898 2.7718225 12.603222477165879\n7.1376138744131 8.3154675 2.042567522834122\n3.144241125586899 8.3154675 9.365462522834122\n9.998811125586899 8.3154675 9.365462522834122\n0.2830438744131006 8.3154675 2.042567522834122\n3.7103288744131007 2.7718225 5.280327477165878\n11.032080940918517 8.3154675 5.163946844881937\n6.104344059081482 8.3154675 12.486841844881939\n12.958914059081483 8.3154675 12.486841844881939\n4.177510940918517 8.3154675 5.163946844881937\n6.5715261255868995 2.7718225 12.603222477165879\n0.7502259409185176 2.7718225 2.1589481551180616\n7.6047959409185175 2.7718225 2.1589481551180616\n10.5648988744131 2.7718225 5.280327477165878\n10.90646384633138 0.4002305105805182 1.973283415340461\n13.084531153668618 5.14341448941948 9.29617841534046\n7.479178846331381 10.68705948941948 5.349611584659539\n0.6246088463313817 10.68705948941948 5.349611584659539\n9.657246153668618 5.943875510580519 12.672506584659539\n2.802676153668618 5.943875510580519 12.672506584659539\n6.229961153668618 5.14341448941948 9.29617841534046\n9.657246153668618 10.68705948941948 12.672506584659539\n2.802676153668618 10.68705948941948 12.672506584659539\n13.084531153668618 0.4002305105805182 9.29617841534046\n6.229961153668618 0.4002305105805182 9.29617841534046\n10.90646384633138 5.14341448941948 1.973283415340461\n4.051893846331382 5.14341448941948 1.973283415340461\n7.479178846331381 5.943875510580519 5.349611584659539\n0.6246088463313817 5.943875510580519 5.349611584659539\n2.6770590590814822 2.7718225 9.481843155118062\n4.051893846331382 0.4002305105805182 1.973283415340461\n9.531629059081482 2.7718225 9.481843155118062\n""Rb8Cd2Se6\n1.0\n6.854574940474977 -0.0 0.0\n-0.0 11.087291498751243 0.0\n0.0 0.0 14.645786212684161\nRb Cd Se\n8 12 16\nCartesian\n0.1506493326541475 2.7718225 7.890368595240841\n3.577934332654149 8.3154675 14.078316404759159\n6.703920667345851 8.3154675 6.755421404759156\n3.2766356673458525 2.7718225 0.5674735952408404\n3.427285 5.543645 7.322895\n0.0 0.0 0.0\n3.427285 0.0 7.322895\n0.0 5.543645 0.0\n5.118127938122414 2.7718225 11.653740058612454\n1.6908429381224164 8.3154675 10.314944941387544\n5.1637270618775855 2.7718225 4.330845058612456\n2.129588161658239 1.0377134311787284 10.91797911354358\n5.55687316165824 10.049576568821273 11.050705886456418\n1.7364420618775842 8.3154675 2.9920499413875494\n1.2976968383417604 4.505931568821273 3.5950841135435807\n4.724981838341759 10.049576568821273 3.727810886456421\n1.2976968383417604 1.0377134311787284 3.5950841135435807\n2.129588161658239 4.505931568821273 10.91797911354358\n5.55687316165824 6.581358431178726 11.050705886456418\n4.724981838341759 6.581358431178726 3.727810886456421\n4.177510940918517 8.3154675 9.481843155118066\n6.104344059081482 8.3154675 2.1589481551180616\n3.7103288744131007 2.7718225 9.365462522834118\n0.2830438744131012 8.3154675 12.60322247716588\n3.144241125586899 8.3154675 5.280327477165877\n6.5715261255868995 2.7718225 2.0425675228341214\n4.05189384633138 0.40023051058051967 12.672506584659539\n6.2299611536686195 5.143414489419478 5.349611584659545\n2.8026761536686173 5.94387551058052 1.9732834153404541\n2.8026761536686173 10.687059489419479 1.9732834153404541\n6.2299611536686195 0.40023051058051967 5.349611584659545\n4.05189384633138 5.143414489419478 12.672506584659539\n0.6246088463313817 5.94387551058052 9.29617841534046\n0.750225940918515 2.7718225 12.486841844881933\n0.6246088463313817 10.687059489419479 9.29617841534046\n2.6770590590814862 2.7718225 5.163946844881937\n""CIF file written using JARVIS-Tools package.\ndata_Rb2Cd3Se4\n_symmetry_space_group_name_H-M 'Pnma'\n_cell_length_a 6.85457\n_cell_length_b 11.0873\n_cell_length_c 14.6458\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\n\n_symmetry_Int_Tables_number 62\n_chemical_formula_structural Rb2Cd3Se4\n_chemical_formula_sum Rb8Cd2Se6\n_cell_volume 1113.060280079818\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 Cd Cd1 1 0.25333 0.75000 0.20429 1\n Cd Cd2 1 0.74667 0.25000 0.79571 1\n Cd Cd3 1 0.24667 0.75000 0.70429 1\n Cd Cd4 1 0.75333 0.25000 0.29571 1\n Cd Cd5 1 0.31068 0.09359 0.74547 1\n Cd Cd6 1 0.81068 0.90641 0.75453 1\n Cd Cd7 1 0.68932 0.59359 0.25453 1\n Cd Cd8 1 0.18932 0.40641 0.24547 1\n Cd Cd9 1 0.81068 0.59359 0.75453 1\n Cd Cd10 1 0.31068 0.40641 0.74547 1\n Cd Cd11 1 0.18932 0.09359 0.24547 1\n Cd Cd12 1 0.68932 0.90641 0.25453 1\n Rb Rb1 1 0.02198 0.25000 0.53875 1\n Rb Rb2 1 0.50000 -0.00000 0.50000 1\n Rb Rb3 1 0.00000 -0.00000 0.00000 1\n Rb Rb4 1 0.50000 0.50000 0.50000 1\n Rb Rb5 1 0.47802 0.25000 0.03875 1\n Rb Rb6 1 0.97802 0.75000 0.46125 1\n Rb Rb7 1 0.52198 0.75000 0.96125 1\n Rb Rb8 1 0.00000 0.50000 0.00000 1\n Se Se1 1 0.60945 0.75000 0.64741 1\n Se Se2 1 0.89055 0.75000 0.14741 1\n Se Se3 1 0.54129 0.25000 0.63946 1\n Se Se4 1 0.04129 0.75000 0.86054 1\n Se Se5 1 0.45871 0.75000 0.36054 1\n Se Se6 1 0.95871 0.25000 0.13946 1\n Se Se7 1 0.59112 0.03610 0.86527 1\n Se Se8 1 0.90888 0.46390 0.36527 1\n Se Se9 1 0.40888 0.53610 0.13473 1\n Se Se10 1 0.40888 0.96390 0.13473 1\n Se Se11 1 0.90888 0.03610 0.36527 1\n Se Se12 1 0.59112 0.46390 0.86527 1\n Se Se13 1 0.09112 0.53610 0.63473 1\n Se Se14 1 0.10945 0.25000 0.85259 1\n Se Se15 1 0.09112 0.96390 0.63473 1\n Se Se16 1 0.39055 0.25000 0.35259 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