{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10231","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10229","results":[{"id":"mp-1521021","created_at":"2022-09-04T14:44:58.911904Z","structure_string":"K1 Nd1 Hf1 Zr1 O6\n1.0\n0.000000 -4.148614 -4.148614\n4.148614 0.000000 -4.148614\n4.148614 -4.148614 -0.000000\nK Nd Hf Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751906 0.248094 0.248094 O\n0.248094 0.751906 0.751906 O\n0.751906 0.248094 0.751906 O\n0.248094 0.751906 0.248094 O\n0.751906 0.751906 0.248094 O\n0.248094 0.248094 0.751906 O\n","nsites":10,"nelements":5,"elements":["K","Nd","Hf","Zr","O"],"chemical_system":"Hf-K-Nd-O-Zr","density":6.384434938623128,"density_atomic":0.07002625784237637,"volume":142.80357551747542,"volume_molar":8.59983232797527,"formula_full":"K1 Nd1 Hf1 Zr1 O6","formula_reduced":"KNdHfZrO6","formula_anonymous":"ABCDE6","energy":-88.60920561,"energy_per_atom":-8.860920561,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.48720561,"band_gap":2.6382000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:52.329000Z","spacegroup":216},{"id":"mp-570755","created_at":"2022-09-04T14:40:42.615269Z","structure_string":"K16 Ta16 N32\n1.0\n5.992144 0.000000 0.000000\n0.000000 12.027125 0.000000\n0.000000 0.000000 16.690910\nK Ta N\n16 16 32\ndirect\n0.739860 0.994195 0.437202 K\n0.239860 0.505805 0.562798 K\n0.260140 0.494195 0.062798 K\n0.760140 0.005805 0.937202 K\n0.260140 0.005805 0.562798 K\n0.760140 0.494195 0.437202 K\n0.739860 0.505805 0.937202 K\n0.239860 0.994195 0.062798 K\n0.810499 0.261357 0.312294 K\n0.310499 0.238643 0.687706 K\n0.189501 0.761357 0.187706 K\n0.689501 0.738643 0.812294 K\n0.189501 0.738643 0.687706 K\n0.689501 0.761357 0.312294 K\n0.810499 0.238643 0.812294 K\n0.310499 0.261357 0.187706 K\n0.228574 0.011935 0.312490 Ta\n0.728574 0.488065 0.687510 Ta\n0.771426 0.511935 0.187510 Ta\n0.271426 0.988065 0.812490 Ta\n0.771426 0.988065 0.687510 Ta\n0.271426 0.511935 0.312490 Ta\n0.228574 0.488065 0.812490 Ta\n0.728574 0.011935 0.187510 Ta\n0.292333 0.267247 0.437759 Ta\n0.792333 0.232753 0.562241 Ta\n0.707667 0.767247 0.062241 Ta\n0.207667 0.732753 0.937759 Ta\n0.707667 0.732753 0.562241 Ta\n0.207667 0.767247 0.437759 Ta\n0.292333 0.232753 0.937759 Ta\n0.792333 0.267247 0.062241 Ta\n0.604099 0.273989 0.471526 N\n0.104099 0.226011 0.528474 N\n0.395901 0.773989 0.028474 N\n0.895901 0.726011 0.971526 N\n0.395901 0.726011 0.528474 N\n0.895901 0.773989 0.471526 N\n0.604099 0.226011 0.971526 N\n0.104099 0.273989 0.028474 N\n0.199213 0.414047 0.402075 N\n0.699213 0.085953 0.597925 N\n0.800787 0.914047 0.097925 N\n0.300787 0.585953 0.902075 N\n0.800787 0.585953 0.597925 N\n0.300787 0.914047 0.402075 N\n0.199213 0.085953 0.902075 N\n0.699213 0.414047 0.097925 N\n0.258357 0.165589 0.347375 N\n0.758357 0.334411 0.652625 N\n0.741643 0.665589 0.152625 N\n0.241643 0.834411 0.847375 N\n0.741643 0.834411 0.652625 N\n0.241643 0.665589 0.347375 N\n0.258357 0.334411 0.847375 N\n0.758357 0.165589 0.152625 N\n0.076624 0.483238 0.221343 N\n0.576624 0.016762 0.778657 N\n0.923376 0.983238 0.278657 N\n0.423376 0.516762 0.721343 N\n0.923376 0.516762 0.778657 N\n0.423376 0.983238 0.221343 N\n0.076624 0.016762 0.721343 N\n0.576624 0.483238 0.278657 N\n","nsites":64,"nelements":3,"elements":["K","Ta","N"],"chemical_system":"K-N-Ta","density":5.478996242059084,"density_atomic":0.053205422027390856,"volume":1202.8849234022043,"volume_molar":11.318659885640457,"formula_full":"K16 Ta16 N32","formula_reduced":"KTaN2","formula_anonymous":"ABC2","energy":-545.07096421,"energy_per_atom":-8.51673381578125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-533.51896421,"band_gap":2.6384,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004877,"is_theoretical":true,"updated_at":"2021-11-28T01:35:08.588000Z","spacegroup":61},{"id":"mp-554370","created_at":"2022-09-04T14:42:53.447525Z","structure_string":"Ti2 S2 Cl12 O2\n1.0\n6.630078 -0.049820 -0.155828\n-3.300881 7.056635 -2.522738\n-0.007854 -0.125008 11.224452\nTi S Cl O\n2 2 12 2\ndirect\n0.930419 0.767165 0.857587 Ti\n0.069581 0.232835 0.142413 Ti\n0.354530 0.023558 0.299933 S\n0.645470 0.976442 0.700067 S\n0.612261 0.501314 0.807631 Cl\n0.060759 0.826175 0.326866 Cl\n0.453219 0.229034 0.483415 Cl\n0.805270 0.890940 0.060083 Cl\n0.546781 0.770966 0.516585 Cl\n0.965823 0.265449 0.333153 Cl\n0.387739 0.498686 0.192369 Cl\n0.034177 0.734551 0.666847 Cl\n0.194730 0.109060 0.939917 Cl\n0.842234 0.319345 0.061096 Cl\n0.939241 0.173825 0.673134 Cl\n0.157766 0.680655 0.938904 Cl\n0.703603 0.894794 0.786771 O\n0.296397 0.105206 0.213229 O\n","nsites":18,"nelements":4,"elements":["Ti","S","Cl","O"],"chemical_system":"Cl-O-S-Ti","density":1.966946819944717,"density_atomic":0.034539861600610365,"volume":521.1370041992848,"volume_molar":17.435335525182246,"formula_full":"Ti2 S2 Cl12 O2","formula_reduced":"TiSCl6O","formula_anonymous":"ABCD6","energy":-85.13728988000001,"energy_per_atom":-4.729849437777778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-76.39528988,"band_gap":2.6385,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005137,"is_theoretical":false,"updated_at":"2021-11-28T01:36:02.851000Z","spacegroup":2},{"id":"mp-545544","created_at":"2022-09-04T14:43:51.462253Z","structure_string":"Ba2 Ta1 Bi1 O6\n1.0\n3.053340 5.286902 0.000000\n-3.053340 5.286902 0.000000\n0.000000 3.561684 5.034435\nBa Ta Bi O\n2 1 1 6\ndirect\n0.750929 0.750929 0.244936 Ba\n0.249071 0.249071 0.755064 Ba\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Bi\n0.300576 0.765220 0.194730 O\n0.699424 0.234780 0.805270 O\n0.765220 0.300576 0.194730 O\n0.729136 0.729136 0.710609 O\n0.234780 0.699424 0.805270 O\n0.270864 0.270864 0.289391 O\n","nsites":10,"nelements":4,"elements":["Ba","Ta","Bi","O"],"chemical_system":"Ba-Bi-O-Ta","density":7.770269533391349,"density_atomic":0.06152375568743672,"volume":162.5388419199191,"volume_molar":9.788317850091413,"formula_full":"Ba2 Ta1 Bi1 O6","formula_reduced":"Ba2TaBiO6","formula_anonymous":"ABC2D6","energy":-78.78894666,"energy_per_atom":-7.878894665999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-74.66694666,"band_gap":2.6385,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002067,"is_theoretical":false,"updated_at":"2021-11-28T01:36:23.959000Z","spacegroup":12},{"id":"mp-540883","created_at":"2022-09-04T14:39:36.708165Z","structure_string":"As8 P8 S28\n1.0\n8.631809 0.000000 0.000000\n0.000000 11.906662 0.000000\n0.000000 1.012412 12.471304\nAs P S\n8 8 28\ndirect\n0.114576 0.681622 0.663932 As\n0.614576 0.818378 0.336068 As\n0.885424 0.318378 0.336068 As\n0.385424 0.181622 0.663932 As\n0.920382 0.648938 0.823248 As\n0.420382 0.851062 0.176752 As\n0.079618 0.351062 0.176752 As\n0.579618 0.148938 0.823248 As\n0.143865 0.885324 0.842611 P\n0.643865 0.614676 0.157389 P\n0.856135 0.114676 0.157389 P\n0.356135 0.385324 0.842611 P\n0.832735 0.886328 0.657905 P\n0.332735 0.613672 0.342095 P\n0.167265 0.113672 0.342095 P\n0.667265 0.386328 0.657905 P\n0.977714 0.985154 0.751525 S\n0.477714 0.514846 0.248475 S\n0.022286 0.014846 0.248475 S\n0.522286 0.485154 0.751525 S\n0.282539 0.800665 0.738207 S\n0.782539 0.699335 0.261793 S\n0.717461 0.199335 0.261793 S\n0.217461 0.300665 0.738207 S\n0.971163 0.801443 0.552579 S\n0.471163 0.698557 0.447421 S\n0.028837 0.198557 0.447421 S\n0.528837 0.301443 0.552579 S\n0.030472 0.761362 0.941511 S\n0.530472 0.738638 0.058489 S\n0.969528 0.238638 0.058489 S\n0.469528 0.261362 0.941511 S\n0.722674 0.761169 0.756824 S\n0.222674 0.738831 0.243176 S\n0.277326 0.238831 0.243176 S\n0.777326 0.261169 0.756824 S\n0.260251 0.990801 0.922426 S\n0.760251 0.509199 0.077574 S\n0.739749 0.009199 0.077574 S\n0.239749 0.490801 0.922426 S\n0.687176 0.989802 0.583553 S\n0.187176 0.510198 0.416447 S\n0.312824 0.010198 0.416447 S\n0.812824 0.489802 0.583553 S\n","nsites":44,"nelements":3,"elements":["As","P","S"],"chemical_system":"As-P-S","density":2.260666813750743,"density_atomic":0.03432803652060472,"volume":1281.7511416241323,"volume_molar":17.542922259434587,"formula_full":"As8 P8 S28","formula_reduced":"As2P2S7","formula_anonymous":"A2B2C7","energy":-218.77178937,"energy_per_atom":-4.972086122045455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-204.68778937,"band_gap":2.6386,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0025136,"is_theoretical":false,"updated_at":"2021-11-28T01:34:37.560000Z","spacegroup":14},{"id":"mp-1190193","created_at":"2022-09-04T14:43:21.443074Z","structure_string":"Zr2 N2 O12\n1.0\n4.850220 3.753879 0.000000\n4.850220 -3.753879 0.000000\n1.781403 0.000000 -7.477664\nZr N O\n2 2 12\ndirect\n0.812800 0.812800 0.431455 Zr\n0.187200 0.187200 0.568545 Zr\n0.721534 0.721534 0.126607 N\n0.278466 0.278466 0.873393 N\n0.037732 0.037732 0.400479 O\n0.962268 0.962268 0.599521 O\n0.910216 0.483711 0.582225 O\n0.483711 0.910216 0.582225 O\n0.089784 0.516289 0.417775 O\n0.516289 0.089784 0.417775 O\n0.635034 0.635034 0.283457 O\n0.364966 0.364966 0.716543 O\n0.855784 0.855784 0.132996 O\n0.144216 0.144216 0.867004 O\n0.683220 0.683220 0.987403 O\n0.316780 0.316780 0.012597 O\n","nsites":16,"nelements":3,"elements":["Zr","N","O"],"chemical_system":"N-O-Zr","density":2.4543014910280014,"density_atomic":0.058760073773586975,"volume":272.293735737141,"volume_molar":10.248695029220658,"formula_full":"Zr2 N2 O12","formula_reduced":"ZrNO6","formula_anonymous":"ABC6","energy":-117.89769332,"energy_per_atom":-7.3686058325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-112.31769332,"band_gap":2.6386000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0054074,"is_theoretical":false,"updated_at":"2021-11-28T01:36:06.454000Z","spacegroup":12},{"id":"mp-6663","created_at":"2022-09-04T14:48:27.653716Z","structure_string":"Na4 Li4 Ge16 O36\n1.0\n4.742192 0.000000 0.000000\n0.000000 9.475706 0.000000\n0.000000 0.000000 16.187736\nNa Li Ge O\n4 4 16 36\ndirect\n0.523840 0.981496 0.045482 Na\n0.523840 0.481496 0.454518 Na\n0.476160 0.981496 0.545482 Na\n0.476160 0.481496 0.954518 Na\n0.457067 0.267031 0.265100 Li\n0.542933 0.767031 0.734900 Li\n0.542933 0.267031 0.765100 Li\n0.457067 0.767031 0.234900 Li\n0.007643 0.290296 0.595443 Ge\n0.992357 0.790296 0.404557 Ge\n0.992357 0.290296 0.095443 Ge\n0.007643 0.790296 0.904557 Ge\n0.501818 0.499263 0.654905 Ge\n0.498182 0.999263 0.345095 Ge\n0.498182 0.499263 0.154905 Ge\n0.501818 0.999263 0.845095 Ge\n0.991416 0.707808 0.597889 Ge\n0.991416 0.207808 0.902111 Ge\n0.008584 0.707808 0.097889 Ge\n0.008584 0.207808 0.402111 Ge\n0.999420 0.501123 0.293470 Ge\n0.000580 0.001123 0.706530 Ge\n0.000580 0.501123 0.793470 Ge\n0.999420 0.001123 0.206530 Ge\n0.735143 0.337017 0.663615 O\n0.264857 0.837017 0.336385 O\n0.264857 0.337017 0.163615 O\n0.735143 0.837017 0.836385 O\n0.735327 0.587585 0.737879 O\n0.264673 0.087585 0.262121 O\n0.855449 0.621841 0.369350 O\n0.735327 0.087585 0.762121 O\n0.728540 0.585066 0.571206 O\n0.271460 0.085066 0.428794 O\n0.271460 0.585066 0.071206 O\n0.264673 0.587585 0.237879 O\n0.157191 0.261939 0.996685 O\n0.842809 0.761939 0.003315 O\n0.842809 0.261939 0.496685 O\n0.157191 0.761939 0.503315 O\n0.171303 0.865349 0.143207 O\n0.828697 0.365349 0.856793 O\n0.828697 0.865349 0.643207 O\n0.171303 0.365349 0.356793 O\n0.277257 0.912561 0.927151 O\n0.722743 0.412561 0.072849 O\n0.722743 0.912561 0.427151 O\n0.277257 0.412561 0.572849 O\n0.278658 0.916621 0.758123 O\n0.721342 0.416621 0.241877 O\n0.721342 0.916621 0.258123 O\n0.278658 0.416621 0.741877 O\n0.275465 0.164003 0.837463 O\n0.724535 0.664003 0.162537 O\n0.724535 0.164003 0.337463 O\n0.275465 0.664003 0.662537 O\n0.855449 0.121841 0.130650 O\n0.144551 0.621841 0.869350 O\n0.144551 0.121841 0.630650 O\n0.728540 0.085066 0.928794 O\n","nsites":60,"nelements":4,"elements":["Na","Li","Ge","O"],"chemical_system":"Ge-Li-Na-O","density":4.241351867175948,"density_atomic":0.08248489507401031,"volume":727.4059080291544,"volume_molar":7.300901279678637,"formula_full":"Na4 Li4 Ge16 O36","formula_reduced":"NaLiGe4O9","formula_anonymous":"ABC4D9","energy":-395.3991412900001,"energy_per_atom":-6.589985688166668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-370.66714129,"band_gap":2.6387,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002575,"is_theoretical":false,"updated_at":"2021-11-28T01:39:49.380000Z","spacegroup":29},{"id":"mp-27421","created_at":"2022-09-04T14:47:38.119982Z","structure_string":"Rb1 Bi1 F6\n1.0\n3.574222 -4.015979 0.000000\n3.574222 4.015979 0.000000\n-0.938113 0.000000 5.293685\nRb Bi F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.693304 0.774452 0.080786 F\n0.774452 0.080786 0.693304 F\n0.919214 0.306696 0.225548 F\n0.225548 0.919214 0.306696 F\n0.306696 0.225548 0.919214 F\n0.080786 0.693304 0.774452 F\n","nsites":8,"nelements":3,"elements":["Rb","Bi","F"],"chemical_system":"Bi-F-Rb","density":4.462876297551644,"density_atomic":0.05264158285571139,"volume":151.97111420315193,"volume_molar":11.439893014817702,"formula_full":"Rb1 Bi1 F6","formula_reduced":"RbBiF6","formula_anonymous":"ABC6","energy":-36.59580299,"energy_per_atom":-4.57447537375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.82380299,"band_gap":2.6387,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":8e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:38:18.933000Z","spacegroup":148},{"id":"mp-1196419","created_at":"2022-09-04T14:46:23.259781Z","structure_string":"Ta6 Bi14 O36\n1.0\n6.703629 0.000000 0.000000\n-0.009231 7.677686 0.000000\n-1.156198 -3.826181 16.300549\nTa Bi O\n6 14 36\ndirect\n0.095042 0.815632 0.122171 Ta\n0.100402 0.311228 0.118257 Ta\n0.502573 0.497932 0.498264 Ta\n0.864585 0.697152 0.896998 Ta\n0.497110 0.001780 0.500556 Ta\n0.862203 0.199131 0.895520 Ta\n0.803582 0.899130 0.322294 Bi\n0.291024 0.162298 0.323752 Bi\n0.302065 0.648371 0.294388 Bi\n0.141747 0.110701 0.722201 Bi\n0.673266 0.356462 0.708150 Bi\n0.147704 0.611338 0.723469 Bi\n0.804898 0.392367 0.292526 Bi\n0.637170 0.568119 0.110769 Bi\n0.026441 0.745446 0.500874 Bi\n0.394136 0.950648 0.896336 Bi\n0.967366 0.258794 0.506315 Bi\n0.336035 0.454350 0.906938 Bi\n0.673703 0.839197 0.682529 Bi\n0.576719 0.057512 0.118250 Bi\n0.037331 0.573726 0.142636 O\n0.132368 0.334249 0.242475 O\n0.833046 0.669829 0.768391 O\n0.134164 0.915233 0.242909 O\n0.835624 0.095614 0.769254 O\n0.163612 0.146847 0.865771 O\n0.375007 0.758439 0.108511 O\n0.371143 0.359475 0.104068 O\n0.797033 0.286861 0.149743 O\n0.974776 0.283648 0.006228 O\n0.467354 0.764795 0.527865 O\n0.637195 0.615867 0.240705 O\n0.796225 0.530594 0.483881 O\n0.146399 0.052622 0.099891 O\n0.792304 0.938629 0.466123 O\n0.984076 0.335800 0.668772 O\n0.000548 0.676955 0.352319 O\n0.806012 0.954256 0.908139 O\n0.560384 0.135595 0.246688 O\n0.598223 0.098532 0.615327 O\n0.405709 0.886443 0.768357 O\n0.570197 0.517333 0.619707 O\n0.910555 0.434130 0.867482 O\n0.992172 0.828468 0.641099 O\n0.325075 0.392884 0.776585 O\n0.582139 0.250572 0.906195 O\n0.163805 0.722185 0.864096 O\n0.554531 0.236861 0.472333 O\n0.793944 0.859092 0.142309 O\n0.585265 0.657852 0.910321 O\n0.443241 0.898941 0.376132 O\n0.448449 0.487547 0.377964 O\n0.221472 0.057732 0.513531 O\n0.962313 0.178421 0.370234 O\n0.215717 0.457733 0.508369 O\n0.987278 0.723260 0.004633 O\n","nsites":56,"nelements":3,"elements":["Ta","Bi","O"],"chemical_system":"Bi-O-Ta","density":9.079717429333519,"density_atomic":0.06674910975992869,"volume":838.9625000454811,"volume_molar":9.022054049348917,"formula_full":"Ta6 Bi14 O36","formula_reduced":"Ta3Bi7O18","formula_anonymous":"A3B7C18","energy":-434.59893424,"energy_per_atom":-7.760695254285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-409.86693424,"band_gap":2.6388,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0037067,"is_theoretical":false,"updated_at":"2021-11-28T01:37:35.630000Z","spacegroup":1},{"id":"mp-759228","created_at":"2022-09-04T14:44:40.530215Z","structure_string":"Li4 Fe2 P8 H32 O40\n1.0\n10.667369 0.000000 0.000000\n0.000000 7.128214 0.000000\n0.000000 5.309270 10.826027\nLi Fe P H O\n4 2 8 32 40\ndirect\n0.339325 0.700578 0.047273 Li\n0.839325 0.299422 0.452727 Li\n0.160675 0.700578 0.547273 Li\n0.660675 0.299422 0.952727 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.044010 0.537500 0.223214 P\n0.544010 0.462500 0.276786 P\n0.238717 0.179921 0.583487 P\n0.738717 0.820079 0.916513 P\n0.261283 0.179921 0.083487 P\n0.761283 0.820079 0.416513 P\n0.455990 0.537500 0.723214 P\n0.955990 0.462500 0.776786 P\n0.708468 0.645040 0.288411 H\n0.411905 0.405924 0.425709 H\n0.103800 0.399651 0.444672 H\n0.594509 0.243962 0.601769 H\n0.962873 0.178375 0.683207 H\n0.565140 0.983131 0.900112 H\n0.603800 0.600349 0.055328 H\n0.911905 0.594076 0.074291 H\n0.170400 0.967741 0.842816 H\n0.376924 0.995889 0.814549 H\n0.876924 0.004111 0.685451 H\n0.208468 0.354960 0.211589 H\n0.670400 0.032259 0.657184 H\n0.065140 0.016869 0.599888 H\n0.462873 0.821625 0.816793 H\n0.094509 0.756038 0.898231 H\n0.905491 0.243962 0.101769 H\n0.537127 0.178375 0.183207 H\n0.934860 0.983131 0.400112 H\n0.329600 0.967741 0.342816 H\n0.791532 0.645040 0.788411 H\n0.123076 0.995889 0.314549 H\n0.623076 0.004111 0.185451 H\n0.829600 0.032259 0.157184 H\n0.088095 0.405924 0.925709 H\n0.396200 0.399651 0.944672 H\n0.434860 0.016869 0.099888 H\n0.037127 0.821625 0.316793 H\n0.405491 0.756038 0.398231 H\n0.896200 0.600349 0.555328 H\n0.588095 0.594076 0.574291 H\n0.291532 0.354960 0.711589 H\n0.027966 0.770638 0.184776 O\n0.457239 0.533414 0.359353 O\n0.165707 0.393076 0.516118 O\n0.686042 0.494050 0.306105 O\n0.513280 0.602445 0.141721 O\n0.257629 0.139636 0.718150 O\n0.013280 0.397555 0.358279 O\n0.655506 0.000228 0.923615 O\n0.186042 0.505950 0.193895 O\n0.957239 0.466586 0.140647 O\n0.937511 0.110680 0.629806 O\n0.636152 0.143100 0.578507 O\n0.361508 0.193636 0.515539 O\n0.861508 0.806364 0.984461 O\n0.136152 0.856900 0.921493 O\n0.437511 0.889320 0.870194 O\n0.527966 0.229362 0.315224 O\n0.155506 0.999772 0.576385 O\n0.757629 0.860364 0.781850 O\n0.334293 0.393076 0.016118 O\n0.665707 0.606924 0.983882 O\n0.242371 0.139636 0.218150 O\n0.844494 0.000228 0.423615 O\n0.472034 0.770638 0.684776 O\n0.562489 0.110680 0.129806 O\n0.863848 0.143100 0.078507 O\n0.138492 0.193636 0.015539 O\n0.638492 0.806364 0.484461 O\n0.363848 0.856900 0.421493 O\n0.062489 0.889320 0.370194 O\n0.042761 0.533414 0.859353 O\n0.813958 0.494050 0.806105 O\n0.344494 0.999772 0.076385 O\n0.986720 0.602445 0.641721 O\n0.742371 0.860364 0.281850 O\n0.486720 0.397555 0.858279 O\n0.313958 0.505950 0.693895 O\n0.834293 0.606924 0.483882 O\n0.542761 0.466586 0.640647 O\n0.972034 0.229362 0.815224 O\n","nsites":86,"nelements":5,"elements":["Li","Fe","P","H","O"],"chemical_system":"Fe-H-Li-O-P","density":2.1371367844189617,"density_atomic":0.10446992855717768,"volume":823.2033963049103,"volume_molar":5.76447293797469,"formula_full":"Li4 Fe2 P8 H32 O40","formula_reduced":"Li2FeP4(H4O5)4","formula_anonymous":"AB2C4D16E20","energy":-534.54236837,"energy_per_atom":-6.215608934534884,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-502.55036837,"band_gap":2.6388,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0000622,"is_theoretical":true,"updated_at":"2021-11-28T01:37:01.781000Z","spacegroup":14},{"id":"mp-850795","created_at":"2022-09-04T14:42:13.866580Z","structure_string":"Li14 Fe2 O8 F4\n1.0\n5.526181 0.083832 -0.050466\n-2.786370 1.527996 5.015111\n2.595884 -8.330529 5.127418\nLi Fe O F\n14 2 8 4\ndirect\n0.096084 0.071836 0.226729 Li\n0.101504 0.604741 0.751445 Li\n0.478097 0.943102 0.382028 Li\n0.525844 0.557825 0.119060 Li\n0.285173 0.261602 0.442191 Li\n0.205438 0.669015 0.956319 Li\n0.329312 0.343595 0.676426 Li\n0.746075 0.278341 0.057552 Li\n0.755672 0.787811 0.540558 Li\n0.484065 0.475278 0.878426 Li\n0.500249 0.004784 0.614866 Li\n0.906189 0.468506 0.268435 Li\n0.907306 0.879884 0.750115 Li\n0.669904 0.148870 0.824258 Li\n0.078396 0.017578 0.976631 Fe\n0.950579 0.454628 0.543923 Fe\n0.248359 0.947166 0.803311 O\n0.394619 0.226212 0.038797 O\n0.347363 0.671636 0.553584 O\n0.064719 0.329438 0.888338 O\n0.917712 0.674862 0.099765 O\n0.640876 0.309935 0.463657 O\n0.751467 0.537003 0.701900 O\n0.909779 0.123247 0.619697 O\n0.108378 0.901166 0.388906 F\n0.229352 0.430625 0.291662 F\n0.600678 0.795146 0.933974 F\n0.766814 0.086167 0.207448 F\n","nsites":28,"nelements":4,"elements":["Li","Fe","O","F"],"chemical_system":"F-Fe-Li-O","density":2.488510622836097,"density_atomic":0.10163731534162096,"volume":275.4893702759371,"volume_molar":5.925127734590905,"formula_full":"Li14 Fe2 O8 F4","formula_reduced":"Li7Fe(O2F)2","formula_anonymous":"AB2C4D7","energy":-154.39598608,"energy_per_atom":-5.51414236,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-142.53998608,"band_gap":2.6388000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.0011595,"is_theoretical":true,"updated_at":"2021-11-28T01:35:38.610000Z","spacegroup":1},{"id":"mp-1522037","created_at":"2022-09-04T14:45:59.545249Z","structure_string":"Ba1 Pr1 Dy1 Ti1 O6\n1.0\n0.000000 -4.170971 -4.170971\n4.170971 -0.000000 -4.170971\n4.170971 -4.170971 0.000000\nBa Pr Dy Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Ti\n0.735582 0.264418 0.264418 O\n0.264418 0.735582 0.735582 O\n0.735582 0.264418 0.735582 O\n0.264418 0.735582 0.264418 O\n0.735582 0.735582 0.264418 O\n0.264418 0.264418 0.735582 O\n","nsites":10,"nelements":5,"elements":["Ba","Pr","Dy","Ti","O"],"chemical_system":"Ba-Dy-O-Pr-Ti","density":6.689057871234609,"density_atomic":0.06890623064220197,"volume":145.1247573231128,"volume_molar":8.73961716360626,"formula_full":"Ba1 Pr1 Dy1 Ti1 O6","formula_reduced":"BaPrDyTiO6","formula_anonymous":"ABCDE6","energy":-83.93607765,"energy_per_atom":-8.393607765,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-79.81407765,"band_gap":2.639,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:15.918000Z","spacegroup":216}]}