{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy_per_atom&page=52","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy_per_atom&page=50","results":[{"id":"mp-1192423","created_at":"2022-09-04T14:42:48.213151Z","structure_string":"Ba2 Y2 Co8 O14\n1.0\n5.518052 3.199812 0.000000\n-5.518052 3.199812 0.000000\n0.000000 0.053898 10.449272\nBa Y Co O\n2 2 8 14\ndirect\n0.333384 0.662161 0.016050 Ba\n0.662161 0.333384 0.516050 Ba\n0.334833 0.665496 0.624016 Y\n0.665496 0.334833 0.124016 Y\n0.006074 0.994819 0.059154 Co\n0.994819 0.006074 0.559154 Co\n0.836221 0.660851 0.814509 Co\n0.338730 0.183263 0.814444 Co\n0.819294 0.160947 0.814133 Co\n0.660851 0.836221 0.314509 Co\n0.183263 0.338730 0.314444 Co\n0.160947 0.819294 0.314133 Co\n0.503528 0.014252 0.744281 O\n0.979620 0.470807 0.740084 O\n0.513764 0.509248 0.742100 O\n0.014252 0.503528 0.244281 O\n0.470807 0.979620 0.240084 O\n0.509248 0.513764 0.242100 O\n0.004070 0.996864 0.253685 O\n0.996864 0.004070 0.753685 O\n0.882001 0.664507 0.998777 O\n0.334864 0.212616 0.999807 O\n0.796128 0.121460 0.992360 O\n0.664507 0.882001 0.498777 O\n0.212616 0.334864 0.499807 O\n0.121460 0.796128 0.492360 O\n","nsites":26,"nelements":4,"elements":["Ba","Y","Co","O"],"chemical_system":"Ba-Co-O-Y","density":5.165775409865518,"density_atomic":0.07046071834924465,"volume":368.9999280326486,"volume_molar":8.54680579631723,"formula_full":"Ba2 Y2 Co8 O14","formula_reduced":"BaYCo4O7","formula_anonymous":"ABC4D7","energy":-195.91797532,"energy_per_atom":-7.535306743076924,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-173.19597532,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":26.0000098,"is_theoretical":true,"updated_at":"2021-11-28T01:35:58.747000Z","spacegroup":9},{"id":"mp-865195","created_at":"2022-09-04T14:42:48.215086Z","structure_string":"Tm1 Ga1 Rh2\n1.0\n0.000000 3.206314 3.206314\n3.206314 0.000000 3.206314\n3.206314 3.206314 0.000000\nTm Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n","nsites":4,"nelements":3,"elements":["Tm","Ga","Rh"],"chemical_system":"Ga-Rh-Tm","density":11.195452505887202,"density_atomic":0.06067528733777974,"volume":65.92469810207857,"volume_molar":9.92519528828055,"formula_full":"Tm1 Ga1 Rh2","formula_reduced":"TmGaRh2","formula_anonymous":"ABC2","energy":-25.76629016,"energy_per_atom":-6.44157254,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-25.76629016,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.43e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:07.538000Z","spacegroup":225},{"id":"mp-568053","created_at":"2022-09-04T14:42:48.214427Z","structure_string":"Tb4 Ga12 Pt1\n1.0\n-4.332589 4.332589 4.332589\n4.332589 -4.332589 4.332589\n4.332589 4.332589 -4.332589\nTb Ga Pt\n4 12 1\ndirect\n0.500000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.296269 0.000000 0.296269 Ga\n0.000000 0.703731 0.703731 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.750000 0.250000 0.500000 Ga\n0.703731 0.703731 0.000000 Ga\n0.703731 0.000000 0.703731 Ga\n0.250000 0.500000 0.750000 Ga\n0.500000 0.750000 0.250000 Ga\n0.296269 0.296269 0.000000 Ga\n0.000000 0.296269 0.296269 Ga\n0.000000 0.000000 0.000000 Pt\n","nsites":17,"nelements":3,"elements":["Tb","Ga","Pt"],"chemical_system":"Ga-Pt-Tb","density":8.51142775338068,"density_atomic":0.05225723799611913,"volume":325.3137871783905,"volume_molar":11.524031867982066,"formula_full":"Tb4 Ga12 Pt1","formula_reduced":"Tb4Ga12Pt","formula_anonymous":"AB4C12","energy":-71.79711969,"energy_per_atom":-4.223359981764706,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.79711969,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0028255,"is_theoretical":false,"updated_at":"2021-11-28T01:35:53.549000Z","spacegroup":229},{"id":"mp-625868","created_at":"2022-09-04T14:42:48.240264Z","structure_string":"H28 N4 O24\n1.0\n15.697495 0.000000 0.000000\n0.000000 3.750826 0.000000\n0.000000 0.152620 9.702321\nH N O\n28 4 24\ndirect\n0.383319 0.957620 0.663064 H\n0.338393 0.187283 0.778834 H\n0.354684 0.435777 0.587682 H\n0.651319 0.503408 0.812306 H\n0.662012 0.833701 0.708633 H\n0.151319 0.496592 0.187694 H\n0.162012 0.166299 0.291367 H\n0.838393 0.812717 0.221166 H\n0.883319 0.042380 0.336936 H\n0.854684 0.564223 0.412318 H\n0.071316 0.107106 0.720504 H\n0.997765 0.113812 0.831257 H\n0.917790 0.621565 0.778114 H\n0.996167 0.595909 0.679130 H\n0.417790 0.378435 0.221886 H\n0.496167 0.404091 0.320870 H\n0.571316 0.892894 0.279496 H\n0.497765 0.886188 0.168743 H\n0.145822 0.041196 0.087066 H\n0.202949 0.784122 0.968600 H\n0.109401 0.988178 0.920219 H\n0.797356 0.280328 0.524814 H\n0.889150 0.492776 0.580279 H\n0.389150 0.507224 0.419721 H\n0.297356 0.719672 0.475186 H\n0.609401 0.011822 0.079781 H\n0.702949 0.215878 0.031400 H\n0.645822 0.958804 0.912934 H\n0.162745 0.916130 0.541327 N\n0.834319 0.410095 0.961138 N\n0.334319 0.589905 0.038862 N\n0.662745 0.083870 0.458673 N\n0.189760 0.755989 0.646463 O\n0.805766 0.253274 0.857151 O\n0.305766 0.746726 0.142849 O\n0.689760 0.244011 0.353537 O\n0.209408 0.922846 0.430653 O\n0.790935 0.407422 0.073796 O\n0.290935 0.592578 0.926204 O\n0.709408 0.077154 0.569347 O\n0.091479 0.072865 0.539344 O\n0.905011 0.572155 0.956638 O\n0.405011 0.427845 0.043362 O\n0.591479 0.927135 0.460656 O\n0.375931 0.198762 0.698628 O\n0.633849 0.749414 0.794928 O\n0.133849 0.250586 0.205072 O\n0.875931 0.801238 0.301372 O\n0.057281 0.180596 0.816218 O\n0.936859 0.676018 0.681442 O\n0.436859 0.323982 0.318558 O\n0.557281 0.819404 0.183782 O\n0.144171 0.867744 0.000298 O\n0.855855 0.375576 0.496212 O\n0.355855 0.624424 0.503788 O\n0.644171 0.132256 0.999702 O\n","nsites":56,"nelements":3,"elements":["H","N","O"],"chemical_system":"H-N-O","density":1.361067929796006,"density_atomic":0.09802912286368047,"volume":571.258809260935,"volume_molar":6.143215999570255,"formula_full":"H28 N4 O24","formula_reduced":"H7NO6","formula_anonymous":"AB6C7","energy":-309.35072211,"energy_per_atom":-5.524120037678571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-292.86272211,"band_gap":3.3899,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:08.079000Z","spacegroup":4},{"id":"mp-22963","created_at":"2022-09-04T14:42:48.265075Z","structure_string":"K4 Te2 Br12\n1.0\n8.039870 0.000000 0.000000\n0.000000 7.689057 0.000000\n0.000000 7.642564 10.836622\nK Te Br\n4 2 12\ndirect\n0.072231 0.266854 0.249023 K\n0.572231 0.733146 0.250977 K\n0.927769 0.733146 0.750977 K\n0.427769 0.266854 0.749023 K\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.514427 0.833808 0.746311 Br\n0.485573 0.166192 0.253689 Br\n0.811469 0.664792 0.043592 Br\n0.985573 0.833808 0.246311 Br\n0.188531 0.335208 0.956408 Br\n0.688531 0.664792 0.543592 Br\n0.286512 0.774651 0.038742 Br\n0.786512 0.225349 0.461258 Br\n0.713488 0.225349 0.961258 Br\n0.213488 0.774651 0.538742 Br\n0.311469 0.335208 0.456408 Br\n0.014427 0.166192 0.753689 Br\n","nsites":18,"nelements":3,"elements":["K","Te","Br"],"chemical_system":"Br-K-Te","density":3.3969837733018786,"density_atomic":0.02686930749658788,"volume":669.9093380908984,"volume_molar":22.412712946787885,"formula_full":"K4 Te2 Br12","formula_reduced":"K2TeBr6","formula_anonymous":"AB2C6","energy":-55.52978673,"energy_per_atom":-3.0849881516666664,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.12178673,"band_gap":2.3360000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004379,"is_theoretical":false,"updated_at":"2021-11-28T01:35:49.900000Z","spacegroup":14},{"id":"mp-1725","created_at":"2022-09-04T14:42:48.275123Z","structure_string":"Ca2 Zn4\n1.0\n-2.295108 3.692442 3.791565\n2.295108 -3.692442 3.791565\n2.295108 3.692442 -3.791565\nCa Zn\n2 4\ndirect\n0.699654 0.449654 0.250000 Ca\n0.300346 0.550346 0.750000 Ca\n0.274444 0.835955 0.438488 Zn\n0.725556 0.164045 0.561512 Zn\n0.897467 0.835955 0.061512 Zn\n0.102533 0.164045 0.938488 Zn\n","nsites":6,"nelements":2,"elements":["Ca","Zn"],"chemical_system":"Ca-Zn","density":4.415863952838209,"density_atomic":0.04668269762345224,"volume":128.52727681670535,"volume_molar":12.900155874828071,"formula_full":"Ca2 Zn4","formula_reduced":"CaZn2","formula_anonymous":"AB2","energy":-10.8436728,"energy_per_atom":-1.8072788,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-10.8436728,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0023773,"is_theoretical":false,"updated_at":"2021-11-28T01:35:48.865000Z","spacegroup":74},{"id":"mp-1175909","created_at":"2022-09-04T14:42:48.287409Z","structure_string":"Li9 Mn2 Co5 O16\n1.0\n5.168047 0.000000 0.000000\n-2.458451 7.318419 0.000000\n-0.867212 -1.063913 7.607995\nLi Mn Co O\n9 2 5 16\ndirect\n0.438574 0.933739 0.809766 Li\n0.063204 0.564913 0.686666 Li\n0.686411 0.185075 0.560749 Li\n0.313903 0.813196 0.432745 Li\n0.938487 0.446988 0.316597 Li\n0.561727 0.054382 0.196058 Li\n0.189108 0.690083 0.067241 Li\n0.811564 0.313887 0.934042 Li\n0.749619 0.751174 0.251107 Li\n0.999807 0.995089 0.999493 Mn\n0.373417 0.377689 0.124523 Mn\n0.627240 0.625228 0.876743 Co\n0.247153 0.248453 0.746422 Co\n0.872855 0.868455 0.614855 Co\n0.500444 0.503852 0.496721 Co\n0.111091 0.117706 0.374006 Co\n0.861839 0.081618 0.788879 O\n0.490909 0.710488 0.666123 O\n0.109299 0.338361 0.528536 O\n0.735877 0.974913 0.413924 O\n0.341282 0.577094 0.277957 O\n0.992396 0.214640 0.148951 O\n0.632928 0.845723 0.020550 O\n0.216926 0.451640 0.912883 O\n0.037342 0.794575 0.854037 O\n0.634684 0.414689 0.720427 O\n0.273842 0.041362 0.597089 O\n0.902776 0.664236 0.480787 O\n0.522643 0.296815 0.331961 O\n0.153364 0.923962 0.213433 O\n0.731865 0.521893 0.081571 O\n0.377426 0.158089 0.975165 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.172288503443029,"density_atomic":0.11120800113010763,"volume":287.74907987566155,"volume_molar":5.415204570536616,"formula_full":"Li9 Mn2 Co5 O16","formula_reduced":"Li9Mn2Co5O16","formula_anonymous":"A2B5C9D16","energy":-209.04510971,"energy_per_atom":-6.5326596784375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-186.52710971,"band_gap":1.5913,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0000074,"is_theoretical":true,"updated_at":"2021-11-28T01:35:52.873000Z","spacegroup":1},{"id":"mp-1193542","created_at":"2022-09-04T14:42:48.289478Z","structure_string":"Li3 Mn3 V3 F18\n1.0\n4.427934 -7.669406 0.000000\n4.427934 7.669406 0.000000\n0.000000 0.000000 4.737954\nLi Mn V F\n3 3 3 18\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.501310 Li\n0.666667 0.333333 0.498690 Li\n0.353988 0.353988 0.000000 Mn\n0.000000 0.646012 0.000000 Mn\n0.646012 0.000000 0.000000 Mn\n0.685649 0.685649 0.500000 V\n0.000000 0.314351 0.500000 V\n0.314351 0.000000 0.500000 V\n0.530882 0.109273 0.729256 F\n0.578391 0.469118 0.729256 F\n0.890727 0.421609 0.729256 F\n0.421609 0.890727 0.270744 F\n0.469118 0.578391 0.270744 F\n0.109273 0.530882 0.270744 F\n0.219727 0.780656 0.724657 F\n0.560930 0.780273 0.724657 F\n0.219344 0.439070 0.724657 F\n0.439070 0.219344 0.275343 F\n0.780273 0.560930 0.275343 F\n0.780656 0.219727 0.275343 F\n0.221107 0.108234 0.756766 F\n0.887127 0.778893 0.756766 F\n0.891766 0.112873 0.756766 F\n0.112873 0.891766 0.243234 F\n0.778893 0.887127 0.243234 F\n0.108234 0.221107 0.243234 F\n","nsites":27,"nelements":4,"elements":["Li","Mn","V","F"],"chemical_system":"F-Li-Mn-V","density":3.51116059287895,"density_atomic":0.08390349674167263,"volume":321.7982688269751,"volume_molar":7.177461004445794,"formula_full":"Li3 Mn3 V3 F18","formula_reduced":"LiMnVF6","formula_anonymous":"ABCD6","energy":-179.71239577,"energy_per_atom":-6.656014658148148,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-161.29239577,"band_gap":2.3554,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":21.0000476,"is_theoretical":false,"updated_at":"2021-11-28T01:35:53.187000Z","spacegroup":150},{"id":"mp-640898","created_at":"2022-09-04T14:42:48.297579Z","structure_string":"La6 Mg22 Al1\n1.0\n0.000000 7.285084 7.285084\n7.285084 0.000000 7.285084\n7.285084 7.285084 0.000000\nLa Mg Al\n6 22 1\ndirect\n0.787962 0.212038 0.212038 La\n0.787962 0.212038 0.787962 La\n0.212038 0.212038 0.787962 La\n0.212038 0.787962 0.787962 La\n0.787962 0.787962 0.212038 La\n0.212038 0.787962 0.212038 La\n0.863690 0.378770 0.378770 Mg\n0.828808 0.828808 0.828808 Mg\n0.378770 0.378770 0.378770 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.486425 0.171192 0.171192 Mg\n0.378770 0.378770 0.863690 Mg\n0.828808 0.513575 0.828808 Mg\n0.828808 0.828808 0.513575 Mg\n0.621230 0.621230 0.136310 Mg\n0.136310 0.621230 0.621230 Mg\n0.171192 0.171192 0.486425 Mg\n0.378770 0.863690 0.378770 Mg\n0.621230 0.621230 0.621230 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.171192 0.486425 0.171192 Mg\n0.621230 0.136310 0.621230 Mg\n0.513575 0.828808 0.828808 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.171192 0.171192 0.171192 Mg\n0.500000 0.500000 0.500000 Al\n","nsites":29,"nelements":3,"elements":["La","Mg","Al"],"chemical_system":"Al-La-Mg","density":2.995907030218382,"density_atomic":0.03750285329843012,"volume":773.2744964558191,"volume_molar":16.05782021991401,"formula_full":"La6 Mg22 Al1","formula_reduced":"La6Mg22Al","formula_anonymous":"AB6C22","energy":-70.90605154,"energy_per_atom":-2.44503626,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.90605154,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.6436529,"is_theoretical":false,"updated_at":"2021-11-28T01:35:48.896000Z","spacegroup":225},{"id":"mp-585516","created_at":"2022-09-04T14:42:48.216888Z","structure_string":"Ca12 Si8 O28\n1.0\n-2.569564 5.777314 11.116102\n2.569564 -5.777314 11.116102\n2.569564 5.777314 -11.116102\nCa Si O\n12 8 28\ndirect\n0.321705 0.609206 0.722207 Ca\n0.113001 0.390794 0.712499 Ca\n0.989659 0.000000 0.989659 Ca\n0.341834 0.326594 0.005417 Ca\n0.178823 0.163583 0.005417 Ca\n0.841834 0.836417 0.015241 Ca\n0.489659 0.500000 0.989659 Ca\n0.678823 0.673406 0.015241 Ca\n0.036191 0.748692 0.284883 Ca\n0.536191 0.251308 0.287498 Ca\n0.613001 0.900502 0.722207 Ca\n0.821705 0.099498 0.712499 Ca\n0.847085 0.178587 0.525672 Si\n0.509239 0.161401 0.469210 Si\n0.009239 0.540029 0.347838 Si\n0.307809 0.838599 0.347838 Si\n0.807809 0.459971 0.469210 Si\n0.741798 0.500000 0.241798 Si\n0.241798 0.000000 0.241798 Si\n0.347085 0.821413 0.668498 Si\n0.127908 0.396514 0.340002 O\n0.307444 0.158562 0.659436 O\n0.807444 0.148008 0.148883 O\n0.715644 0.043991 0.259634 O\n0.443488 0.712093 0.340002 O\n0.872517 0.352579 0.142898 O\n0.119013 0.138357 0.340345 O\n0.354999 0.893679 0.866145 O\n0.972466 0.106321 0.461320 O\n0.472466 0.011146 0.866145 O\n0.790319 0.647421 0.519938 O\n0.847598 0.498428 0.846025 O\n0.201987 0.861643 0.980656 O\n0.854999 0.988854 0.461320 O\n0.290319 0.770381 0.142898 O\n0.187009 0.640569 0.145439 O\n0.627908 0.287907 0.731395 O\n0.943488 0.603486 0.731395 O\n0.687009 0.541570 0.546440 O\n0.504870 0.359431 0.546440 O\n0.619013 0.278668 0.980656 O\n0.347598 0.501572 0.349170 O\n0.215644 0.956009 0.671653 O\n0.004870 0.458430 0.145439 O\n0.500875 0.841438 0.148883 O\n0.372517 0.229619 0.519938 O\n0.000875 0.851992 0.659436 O\n0.701987 0.721332 0.340345 O\n","nsites":48,"nelements":3,"elements":["Ca","Si","O"],"chemical_system":"Ca-O-Si","density":2.902068262038451,"density_atomic":0.0727182320236158,"volume":660.0820545858655,"volume_molar":8.281473012221012,"formula_full":"Ca12 Si8 O28","formula_reduced":"Ca3Si2O7","formula_anonymous":"A2B3C7","energy":-372.20536526,"energy_per_atom":-7.754278442916667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-352.96936526,"band_gap":4.6202000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0018117,"is_theoretical":false,"updated_at":"2021-11-28T01:35:49.163000Z","spacegroup":46},{"id":"mp-706605","created_at":"2022-09-04T14:42:48.240619Z","structure_string":"K16 Zr4 H40 C32 O84\n1.0\n11.030730 0.000000 -1.062527\n0.000000 12.634438 0.000000\n-0.304729 0.000000 16.533247\nK Zr H C O\n16 4 40 32 84\ndirect\n0.505149 0.576749 0.816594 K\n0.494851 0.076749 0.683406 K\n0.494851 0.423251 0.183406 K\n0.505149 0.923251 0.316594 K\n0.866309 0.346676 0.760842 K\n0.133691 0.846676 0.739158 K\n0.133691 0.653324 0.239158 K\n0.866309 0.153323 0.260842 K\n0.597232 0.159992 0.092827 K\n0.402768 0.659992 0.407173 K\n0.402768 0.840008 0.907173 K\n0.597232 0.340008 0.592827 K\n0.016271 0.737673 0.005792 K\n0.983729 0.237673 0.494208 K\n0.983729 0.262327 0.994208 K\n0.016271 0.762327 0.505792 K\n0.250657 0.344049 0.827582 Zr\n0.749343 0.844049 0.672418 Zr\n0.749343 0.655951 0.172418 Zr\n0.250657 0.155951 0.327582 Zr\n0.895087 0.388132 0.341402 H\n0.104913 0.888132 0.158598 H\n0.104913 0.611868 0.658598 H\n0.895087 0.111868 0.841402 H\n0.789237 0.370215 0.397142 H\n0.210763 0.870215 0.102858 H\n0.210763 0.629785 0.602858 H\n0.789237 0.129785 0.897142 H\n0.680200 0.204898 0.776365 H\n0.319800 0.704898 0.723635 H\n0.319800 0.795102 0.223635 H\n0.680200 0.295102 0.276365 H\n0.630630 0.323935 0.776425 H\n0.369370 0.823935 0.723575 H\n0.369370 0.676065 0.223575 H\n0.630630 0.176065 0.276425 H\n0.175187 0.504030 0.503588 H\n0.824813 0.004030 0.996412 H\n0.824813 0.495970 0.496412 H\n0.175187 0.995970 0.003588 H\n0.095422 0.555213 0.431572 H\n0.904578 0.055213 0.068428 H\n0.904578 0.444787 0.568428 H\n0.095422 0.944787 0.931572 H\n0.559398 0.053265 0.915819 H\n0.440602 0.553265 0.584181 H\n0.440602 0.946735 0.084181 H\n0.559398 0.446735 0.415819 H\n0.486153 0.154586 0.885282 H\n0.513847 0.654586 0.614718 H\n0.513847 0.845414 0.114718 H\n0.486153 0.345414 0.385282 H\n0.269750 0.631298 0.013523 H\n0.730250 0.131298 0.486477 H\n0.730250 0.368702 0.986477 H\n0.269750 0.868702 0.513523 H\n0.254591 0.585292 0.100951 H\n0.745409 0.085292 0.399049 H\n0.745409 0.414708 0.899049 H\n0.254591 0.914708 0.600951 H\n0.170528 0.387959 0.646782 C\n0.829472 0.887959 0.853218 C\n0.829472 0.612041 0.353218 C\n0.170528 0.112041 0.146782 C\n0.310155 0.405565 0.657504 C\n0.689845 0.905565 0.842496 C\n0.689845 0.594435 0.342496 C\n0.310155 0.094435 0.157504 C\n0.440093 0.356880 0.975686 C\n0.559907 0.856880 0.524314 C\n0.559907 0.643120 0.024314 C\n0.440093 0.143120 0.475686 C\n0.317821 0.334984 0.011314 C\n0.682179 0.834984 0.488686 C\n0.682179 0.665016 0.988686 C\n0.317821 0.165016 0.511314 C\n0.173470 0.581177 0.860158 C\n0.826530 0.081177 0.639842 C\n0.826530 0.418823 0.139842 C\n0.173470 0.918823 0.360158 C\n0.052715 0.516759 0.874251 C\n0.947285 0.016759 0.625749 C\n0.947285 0.483241 0.125749 C\n0.052715 0.983241 0.374251 C\n0.112869 0.132923 0.822971 C\n0.887131 0.632923 0.677029 C\n0.887131 0.867077 0.177029 C\n0.112869 0.367077 0.322971 C\n0.247582 0.102929 0.816930 C\n0.752418 0.602929 0.683070 C\n0.752418 0.897071 0.183070 C\n0.247582 0.397071 0.316930 C\n0.127370 0.364490 0.714401 O\n0.872630 0.864490 0.785599 O\n0.872630 0.635510 0.285599 O\n0.127370 0.135510 0.214401 O\n0.109903 0.397158 0.579202 O\n0.890097 0.897158 0.920798 O\n0.890097 0.602842 0.420798 O\n0.109903 0.102842 0.079202 O\n0.361341 0.386868 0.730465 O\n0.638659 0.886868 0.769535 O\n0.638659 0.613132 0.269535 O\n0.361341 0.113132 0.230465 O\n0.362168 0.436451 0.599168 O\n0.637832 0.936451 0.900832 O\n0.637832 0.563549 0.400832 O\n0.362168 0.063549 0.099168 O\n0.427288 0.367303 0.897000 O\n0.572712 0.867303 0.603000 O\n0.572712 0.632697 0.103000 O\n0.427288 0.132697 0.397000 O\n0.536825 0.360914 0.021352 O\n0.463175 0.860914 0.478648 O\n0.463175 0.639086 0.978648 O\n0.536825 0.139086 0.521352 O\n0.223874 0.335423 0.954975 O\n0.776126 0.835423 0.545025 O\n0.776126 0.664577 0.045025 O\n0.223874 0.164577 0.454975 O\n0.314840 0.316244 0.084026 O\n0.685160 0.816244 0.415974 O\n0.685160 0.683756 0.915974 O\n0.314840 0.183756 0.584026 O\n0.254860 0.520727 0.836774 O\n0.745140 0.020727 0.663226 O\n0.745140 0.479273 0.163226 O\n0.254860 0.979273 0.336774 O\n0.173732 0.677842 0.870542 O\n0.826268 0.177842 0.629458 O\n0.826268 0.322158 0.129458 O\n0.173732 0.822158 0.370542 O\n0.663306 0.425007 0.821360 O\n0.336694 0.925007 0.678640 O\n0.336694 0.574993 0.178640 O\n0.663306 0.074993 0.321360 O\n0.961265 0.553792 0.892450 O\n0.038735 0.053792 0.607550 O\n0.038735 0.446208 0.107550 O\n0.961265 0.946208 0.392450 O\n0.095110 0.233232 0.832782 O\n0.904890 0.733232 0.667218 O\n0.904890 0.766768 0.167218 O\n0.095110 0.266768 0.332782 O\n0.033645 0.062650 0.819601 O\n0.966355 0.562650 0.680399 O\n0.966355 0.937350 0.180399 O\n0.033645 0.437350 0.319601 O\n0.318628 0.185570 0.815192 O\n0.681372 0.685570 0.684808 O\n0.681372 0.814430 0.184808 O\n0.318628 0.314430 0.315192 O\n0.279883 0.009856 0.815365 O\n0.720117 0.509856 0.684635 O\n0.720117 0.990144 0.184635 O\n0.279883 0.490144 0.315365 O\n0.175920 0.657300 0.650190 O\n0.824080 0.157300 0.849810 O\n0.824080 0.342700 0.349810 O\n0.175920 0.842700 0.150190 O\n0.378342 0.751388 0.755209 O\n0.621658 0.251388 0.744791 O\n0.621658 0.248612 0.244791 O\n0.378342 0.748612 0.255209 O\n0.165614 0.930148 0.971587 O\n0.834386 0.430148 0.528413 O\n0.834386 0.069852 0.028413 O\n0.165614 0.569852 0.471587 O\n0.466977 0.623417 0.567016 O\n0.533023 0.123417 0.932984 O\n0.533023 0.376583 0.432984 O\n0.466977 0.876583 0.067016 O\n0.206078 0.608515 0.045784 O\n0.793922 0.108515 0.454216 O\n0.793922 0.391485 0.954216 O\n0.206078 0.891485 0.545784 O\n","nsites":176,"nelements":5,"elements":["K","Zr","H","C","O"],"chemical_system":"C-H-K-O-Zr","density":1.991895382050891,"density_atomic":0.07651843056843793,"volume":2300.0994491462543,"volume_molar":7.870183320884775,"formula_full":"K16 Zr4 H40 C32 O84","formula_reduced":"K4ZrH10C8O21","formula_anonymous":"AB4C8D10E21","energy":-1177.8225700500002,"energy_per_atom":-6.69217369346591,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1120.11457005,"band_gap":0.9719,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0000112,"is_theoretical":false,"updated_at":"2021-11-28T01:35:50.503000Z","spacegroup":14},{"id":"mp-626703","created_at":"2022-09-04T14:42:46.200337Z","structure_string":"Cr4 H4 O8\n1.0\n4.508821 0.000003 0.000004\n0.000006 9.970230 0.000012\n0.000003 0.000004 3.048013\nCr H O\n4 4 8\ndirect\n0.552506 0.638610 0.250051 Cr\n0.947502 0.138621 0.249977 Cr\n0.447505 0.361386 0.750019 Cr\n0.052490 0.861388 0.749993 Cr\n0.911662 0.401378 0.249995 H\n0.588339 0.901378 0.249995 H\n0.088337 0.598622 0.749998 H\n0.411659 0.098621 0.749996 H\n0.183625 0.308368 0.249989 O\n0.316378 0.808366 0.249991 O\n0.816377 0.691629 0.750007 O\n0.683621 0.191629 0.749998 O\n0.699302 0.440883 0.249992 O\n0.800697 0.940880 0.250002 O\n0.300693 0.559122 0.750002 O\n0.199305 0.059118 0.749995 O\n","nsites":16,"nelements":3,"elements":["Cr","H","O"],"chemical_system":"Cr-H-O","density":4.120572299231258,"density_atomic":0.11677099921039294,"volume":137.02032275301414,"volume_molar":5.157222941245513,"formula_full":"Cr4 H4 O8","formula_reduced":"CrHO2","formula_anonymous":"ABC2","energy":-123.41522658,"energy_per_atom":-7.71345166125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-109.92322658,"band_gap":0.9781000000000004,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0021087,"is_theoretical":true,"updated_at":"2021-11-28T01:35:59.238000Z","spacegroup":62}]}