195025'5,15,20,25,30,35,40,45,50''-221.28065506,-221.67824943,-221.68101557,-221.68178149,-221.68198793,-221.68194559,-221.68192515,-221.68196125,-221.68197961''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300,1350,1400,1450,1500,1550,1600,1650,1700,1750,1800,1850,1900,1950,2000,2050,2100,2150,2200''-221.25892619,-221.28065506,-221.33196274,-221.37249756,-221.40974122,-221.4279399,-221.43605383,-221.43766363,-221.43769859,-221.43949884,-221.44127007,-221.44421295,-221.44668313,-221.44859083,-221.45014783,-221.45204924,-221.45310594,-221.45385803,-221.45395518,-221.45410864,-221.45421519,-221.45431531,-221.45455156,-221.45496933,-221.45550571,-221.45594439,-221.45630687,-221.45687464,-221.45723038,-221.45752073,-221.45768,-221.4578525,-221.45792447,-221.45797773,-221.45801065'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-17516_PBEBO'https://www.materialsproject.org/materials/mp-17516''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-17516_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"12.917162458893536,16.816849153216896,16.81696176727368,22.73304130644108,22.733294237161022,25.196238237302182,26.00221335246229,31.517921813699342,31.518233432606436,31.518420402624127,32.17794493610009,32.178128472314604,32.556453399164475,32.556998295919705,35.159125481508816,39.0533611181425,39.05361967759127,39.053774812570246,39.37377021361456,39.37412972412039,39.37454058990408,39.44376618866934,42.128800547245405,45.3793823177248,46.42831605449189,46.428855684123214,49.456067579219834,49.45628195259712,49.45641057629415,49.98701935446283,49.987699980963264,49.98791267535271,50.702575068952456,50.702953979322366,50.70358549204832,51.726206344755184,53.479636724072975,64.0255640965273,64.02589027078983""6.853539853334246,5.272023392381442,5.27198834231625,3.9116214687664366,3.91157852048992,3.5345272723200716,3.426769926667123,2.838533234006237,2.838505880887404,2.83848946939566,2.78180186451097,2.781786417039771,2.7503198135433244,2.75027502750275,2.5524627676273157,2.3064464934937496,2.306431819200728,2.3064230147593547,2.28841301008005,2.2883929442685735,2.288370012558919,2.2845132844447487,2.1449176358476185,1.9985479855914465,1.9558107343832183,1.95578926024496,1.842932660337975,1.8429251742154071,1.8429206825856554,1.8245953749016508,1.8245721275991509,1.8245648629993476,1.80051254635672,1.8004999806304678,1.8004790383380065,1.7672636361600358,1.7133849633335616,1.454268485896804,1.4542618647304746""0.5139142806193907,1.4572439110869309,0.7286054566633656,0.7227361669426069,1.445429573932563,0.9233928168788965,2.1245324908941474,5.1252274307082475,5.125093908913393,5.124971152996675,4.50967854500665,9.01921287677995,6.469385060706339,3.2345372040526024,0.854216989239162,0.5956894393427312,0.5956866433014752,0.5956478509631171,1.034023288574636,1.0339874207577953,1.0339662224888977,0.5662179178040699,0.6696140138262096,0.6212285834984735,1.9478354454014435,3.895524533911853,1.5218927752327625,1.521870738992923,1.5218581057031215,0.9031569156443904,0.9031099418876559,0.903113309857691,0.9437457469806193,0.9437221329814284,0.9436844558245662,0.6393316779238387,1.9394876268501193,1.3286143311492655,0.6642953192879526"JVASP-22927"DFT-SCF,JVASP-22927.zip,https://ndownloader.figshare.com/files/23287340;""JVASP-22927"Ca10P6SeO24"Ca10P6SeO24"Ca,P,Se,O"Ca,P,Se,O"4OptB88vdW"OptB88vdW"-3.0522-5.41348147-3P-3trigonal9.539.536.8590.090.0120.09.539.536.8590.090.0120.041413.235"n;a""Ca,2.021,5.857,0.222,0.0,8.100;Ca,2.021,5.857,0.222,0.0,8.100;Ca,2.021,5.857,0.223,0.0,8.101;Ca,2.021,5.857,0.222,0.0,8.100;Ca,2.021,5.857,0.222,0.0,8.100;Ca,2.017,5.859,0.221,0.0,8.097;Ca,2.017,5.859,0.221,0.0,8.097;Ca,2.027,5.874,0.256,0.0,8.157;Ca,2.027,5.874,0.256,0.0,8.157;Ca,2.021,5.857,0.223,0.0,8.101;P,0.902,1.492,0.000,0.0,2.395;P,0.902,1.493,0.000,0.0,2.395;P,0.902,1.492,0.000,0.0,2.395;P,0.902,1.492,0.000,0.0,2.395;P,0.902,1.493,0.000,0.0,2.395;P,0.902,1.492,0.000,0.0,2.395;Se,1.456,2.557,0.003,0.0,4.017;O,1.563,3.617,0.000,0.0,5.180;O,1.563,3.617,0.000,0.0,5.179;O,1.563,3.616,0.000,0.0,5.179;O,1.563,3.617,0.000,0.0,5.180;O,1.563,3.617,0.000,0.0,5.179;O,1.563,3.616,0.000,0.0,5.179;O,1.564,3.612,0.000,0.0,5.177;O,1.564,3.612,0.000,0.0,5.177;O,1.564,3.612,0.000,0.0,5.176;O,1.564,3.612,0.000,0.0,5.177;O,1.564,3.612,0.000,0.0,5.177;O,1.564,3.612,0.000,0.0,5.176;O,1.564,3.599,0.000,0.0,5.164;O,1.564,3.599,0.000,0.0,5.163;O,1.564,3.600,0.000,0.0,5.164;O,1.564,3.599,0.000,0.0,5.164;O,1.564,3.599,0.000,0.0,5.163;O,1.564,3.600,0.000,0.0,5.164;O,1.567,3.610,0.000,0.0,5.176;O,1.566,3.611,0.000,0.0,5.178;O,1.567,3.610,0.000,0.0,5.176;O,1.567,3.610,0.000,0.0,5.176;O,1.566,3.611,0.000,0.0,5.178;O,1.567,3.610,0.000,0.0,5.176"538.7480.552"328\n9.52728 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5.1492\nCa -0.997 -2.1642 12.0028\nCa 3.7666 6.0867 5.1492\nCa 3.7666 6.0867 12.0028\nCa -4.6475 -2.7503 3.5066\nCa -4.6475 -2.7503 10.3602\nCa 0.1162 5.5006 3.5066\nCa 0.1162 5.5006 10.3602\nCa 0.1162 -11.0012 3.5066\nCa 0.1162 -11.0012 10.3602\nCa 4.8798 -2.7503 3.5066\nCa 4.8798 -2.7503 10.3602\nCa -4.6475 2.7503 3.347\nCa -4.6475 2.7503 10.2006\nCa 0.1162 11.0012 3.347\nCa 0.1162 11.0012 10.2006\nCa 0.1162 -5.5006 3.347\nCa 0.1162 -5.5006 10.2006\nCa 4.8798 2.7503 3.347\nCa 4.8798 2.7503 10.2006\nCa -4.6475 -2.7503 0.1366\nCa -4.6475 -2.7503 6.9902\nCa 0.1162 5.5006 0.1366\nCa 0.1162 5.5006 6.9902\nCa 0.1162 -11.0012 0.1366\nCa 0.1162 -11.0012 6.9902\nCa 4.8798 -2.7503 0.1366\nCa 4.8798 -2.7503 6.9902\nCa -4.6475 2.7503 6.717\nCa -4.6475 2.7503 13.5706\nCa 0.1162 11.0012 6.717\nCa 0.1162 11.0012 13.5706\nCa 0.1162 -5.5006 6.717\nCa 0.1162 -5.5006 13.5706\nCa 4.8798 2.7503 6.717\nCa 4.8798 2.7503 13.5706\nCa -1.2014 2.0462 5.1492\nCa -1.2014 2.0462 12.0028\nCa 3.5622 10.297 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1.207 8.0177 5.1455\nP 1.207 8.0177 11.9991\nP 1.207 -8.484 5.1455\nP 1.207 -8.484 11.9991\nP 5.9707 -0.2331 5.1455\nP 5.9707 -0.2331 11.9991\nP -1.9221 3.0642 1.7081\nP -1.9221 3.0642 8.5617\nP 2.8415 11.315 1.7081\nP 2.8415 11.315 8.5617\nP 2.8415 -5.1867 1.7081\nP 2.8415 -5.1867 8.5617\nP 7.6052 3.0642 1.7081\nP 7.6052 3.0642 8.5617\nSe -9.4111 -0.0 3.4268\nSe -9.4111 -0.0 10.2804\nSe -4.6475 8.2509 3.4268\nSe -4.6475 8.2509 10.2804\nSe -4.6475 -8.2509 3.4268\nSe -4.6475 -8.2509 10.2804\nSe 0.1162 -0.0 3.4268\nSe 0.1162 -0.0 10.2804\nO -3.7345 1.3066 5.1079\nO -3.7345 1.3066 11.9615\nO 1.0291 9.5575 5.1079\nO 1.0291 9.5575 11.9615\nO 1.0291 -6.9442 5.1079\nO 1.0291 -6.9442 11.9615\nO 5.7927 1.3066 5.1079\nO 5.7927 1.3066 11.9615\nO -6.3542 2.6815 5.1079\nO -6.3542 2.6815 11.9615\nO -1.5905 10.9324 5.1079\nO -1.5905 10.9324 11.9615\nO -1.5905 -5.5693 5.1079\nO -1.5905 -5.5693 11.9615\nO 3.1731 2.6815 5.1079\nO 3.1731 2.6815 11.9615\nO -3.8537 4.2627 5.1079\nO -3.8537 4.2627 11.9615\nO 0.91 12.5136 5.1079\nO 0.91 12.5136 11.9615\nO 0.91 -3.9882 5.1079\nO 0.91 -3.9882 11.9615\nO 5.6736 4.2627 5.1079\nO 5.6736 4.2627 11.9615\nO -5.5604 -1.3066 1.7457\nO -5.5604 -1.3066 8.5993\nO -0.7967 6.9442 1.7457\nO -0.7967 6.9442 8.5993\nO -0.7967 -9.5575 1.7457\nO -0.7967 -9.5575 8.5993\nO 3.9669 -1.3066 1.7457\nO 3.9669 -1.3066 8.5993\nO -2.9408 -2.6815 1.7457\nO -2.9408 -2.6815 8.5993\nO 1.8229 5.5693 1.7457\nO 1.8229 5.5693 8.5993\nO 1.8229 -10.9324 1.7457\nO 1.8229 -10.9324 8.5993\nO 6.5865 -2.6815 1.7457\nO 6.5865 -2.6815 8.5993\nO -5.4412 -4.2627 1.7457\nO -5.4412 -4.2627 8.5993\nO -0.6776 3.9882 1.7457\nO -0.6776 3.9882 8.5993\nO -0.6776 -12.5136 1.7457\nO -0.6776 -12.5136 8.5993\nO 4.086 -4.2627 1.7457\nO 4.086 -4.2627 8.5993\nO -4.8967 -0.9483 5.5026\nO -4.8967 -0.9483 12.3562\nO -0.1331 7.3025 5.5026\nO -0.1331 7.3025 12.3562\nO -0.1331 -9.1992 5.5026\nO -0.1331 -9.1992 12.3562\nO 4.6306 -0.9483 5.5026\nO 4.6306 -0.9483 12.3562\nO -2.9623 -3.4354 5.5026\nO -2.9623 -3.4354 12.3562\nO 1.8013 4.8155 5.5026\nO 1.8013 4.8155 12.3562\nO 1.8013 -11.6863 5.5026\nO 1.8013 -11.6863 12.3562\nO 6.565 -3.4354 5.5026\nO 6.565 -3.4354 12.3562\nO -6.0834 -3.8671 5.5026\nO -6.0834 -3.8671 12.3562\nO -1.3197 4.3838 5.5026\nO -1.3197 4.3838 12.3562\nO -1.3197 -12.118 5.5026\nO -1.3197 -12.118 12.3562\nO 3.4439 -3.8671 5.5026\nO 3.4439 -3.8671 12.3562\nO -4.3982 0.9483 1.351\nO -4.3982 0.9483 8.2046\nO 0.3654 9.1992 1.351\nO 0.3654 9.1992 8.2046\nO 0.3654 -7.3025 1.351\nO 0.3654 -7.3025 8.2046\nO 5.1291 0.9483 1.351\nO 5.1291 0.9483 8.2046\nO -6.3326 3.4354 1.351\nO -6.3326 3.4354 8.2046\nO -1.569 11.6863 1.351\nO -1.569 11.6863 8.2046\nO -1.569 -4.8155 1.351\nO -1.569 -4.8155 8.2046\nO 3.1947 3.4354 1.351\nO 3.1947 3.4354 8.2046\nO -3.2115 3.8671 1.351\nO -3.2115 3.8671 8.2046\nO 1.5521 12.118 1.351\nO 1.5521 12.118 8.2046\nO 1.5521 -4.3838 1.351\nO 1.5521 -4.3838 8.2046\nO 6.3157 3.8671 1.351\nO 6.3157 3.8671 8.2046\nO -2.4589 -0.5761 6.1906\nO -2.4589 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12.356203466325134\n11.212435350906102 4.815458792640296 5.502613466325133\n11.212435350906102 4.815458792640296 12.356203466325134\n11.212435350906102 -11.686281207359706 5.502613466325133\n11.212435350906102 -11.686281207359706 12.356203466325134\n15.976075350906102 -3.4354112073597043 5.502613466325133\n15.976075350906102 -3.4354112073597043 12.356203466325134\n3.32773020534734 -3.867117357010989 5.502613466325133\n3.32773020534734 -3.867117357010989 12.356203466325134\n8.091370205347339 4.383752642989012 5.502613466325133\n8.091370205347339 4.383752642989012 12.356203466325134\n8.091370205347339 -12.117987357010989 5.502613466325133\n15.726829794652659 3.8671173570109905 1.350976533674866\n16.722749969630982 2.4079501615761916 9.928824283746946\n""Ca0P6SeO24\n1.0\n4.763638673033368 -8.250863995724792 0.0\n4.763638643645035 8.250864012692151 -0.0\n-0.0 -0.0 6.853585196752487\nCa P Se O\n10 6 1 24\nCartesian\n2.430837647108136 0.11802378459556881 5.149207843047371\n5.8768519108505455 -6.086690864421336 1.7043821569526298\n1.3176257362575925 -2.0461618527030554 1.7043821569526298\n7.096442352891865 -0.11802378459557282 1.7043821569526298\n3.650428089149456 6.086690864421335 5.149207843047371\n4.76364 -2.7502921672399467 3.5065791167161944\n4.76364 2.750292167239947 3.3470108832838092\n4.76364 -2.7502921672399467 0.13658802699683384\n4.76364 2.750292167239947 6.717001973003167\n8.209654263742406 2.0461618527030607 5.149207843047371\n7.488967877583282 3.0641732252043234 1.7080677749636033\n5.854469990746534 -0.2331420736924762 5.1455222250363954\n6.3981378868367464 -4.953544701103086 5.1455222250363954\n3.672810009253465 0.23314207369247078 1.7080677749636033\n3.129142113163254 4.95354470110309 1.7080677749636033\n2.0383121224167176 -3.0641732252043234 5.1455222250363954\n0.0 0.0 3.426795\n6.95217039499512 -0.576087762248368 6.190596015722767\n3.2512501438238197 0.8154315084452836 3.075234283746948\n2.331810030368931 -2.407947243156603 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2.6815169866351742 5.1079245550116665\n5.6765445307024365 1.3066302444726787 5.1079245550116665\n3.0784846490937436 3.4354070436639357 1.3509765336748643\n7.19546996963107 2.407947243156604 3.075234283746948\n""CIF file written using JARVIS-Tools package.\ndata_Ca10P6SeO24\n_symmetry_space_group_name_H-M 'P-3'\n_cell_length_a 9.52727\n_cell_length_b 9.52727\n_cell_length_c 6.85359\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 120\n\n_symmetry_Int_Tables_number 147\n_chemical_formula_structural Ca10P6SeO24\n_chemical_formula_sum Ca0P6SeO24\n_cell_volume 538.7484719839355\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 Ca Ca1 1 0.24799 0.26230 0.75132 1\n Ca Ca2 1 0.98570 0.24799 0.24868 1\n Ca Ca3 1 0.26230 0.01430 0.24868 1\n Ca Ca4 1 0.75201 0.73770 0.24868 1\n Ca Ca5 1 0.01430 0.75201 0.75132 1\n Ca Ca6 1 0.66667 0.33333 0.51164 1\n Ca Ca7 1 0.33333 0.66667 0.48836 1\n Ca Ca8 1 0.66667 0.33333 0.01993 1\n Ca Ca9 1 0.33333 0.66667 0.98007 1\n Ca Ca10 1 0.73770 0.98570 0.75132 1\n O O1 1 0.11494 0.53131 0.19712 1\n O O2 1 0.41637 0.88506 0.19712 1\n O O3 1 0.76462 0.69480 0.90326 1\n O O4 1 0.93018 0.23538 0.90326 1\n O O5 1 0.30520 0.06982 0.90326 1\n O O6 1 0.23538 0.30520 0.09674 1\n O O7 1 0.39067 0.09883 0.55130 1\n O O8 1 0.69480 0.93018 0.09674 1\n O O9 1 0.70816 0.60933 0.55130 1\n O O10 1 0.90117 0.29184 0.55130 1\n O O11 1 0.46869 0.58363 0.19712 1\n O O12 1 0.29184 0.39067 0.44870 1\n O O13 1 0.06982 0.76462 0.09674 1\n O O14 1 0.58363 0.11494 0.80288 1\n O O15 1 0.48336 0.32500 0.25471 1\n O O16 1 0.53131 0.41637 0.80288 1\n O O17 1 0.67500 0.15836 0.25471 1\n O O18 1 0.84164 0.51664 0.25471 1\n O O19 1 0.09883 0.70816 0.44870 1\n O O20 1 0.32500 0.84164 0.74529 1\n O O21 1 0.15836 0.48336 0.74529 1\n O 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