{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=10131","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=10129","results":[{"id":"mp-1233691","created_at":"2022-09-04T14:42:19.695855Z","structure_string":"Ca1 P4 Br12 O4\n1.0\n6.694738 -0.616213 -0.279496\n-0.989045 11.070017 -0.141429\n-0.507480 -0.164153 10.943143\nCa P Br O\n1 4 12 4\ndirect\n0.133879 0.050470 0.039291 Ca\n0.331702 0.338781 0.207802 P\n0.606249 0.686398 0.743093 P\n0.910548 0.188529 0.750007 P\n0.114900 0.792366 0.263915 P\n0.793974 0.654353 0.594833 Br\n0.912486 0.955419 0.246957 Br\n0.300658 0.826224 0.450563 Br\n0.767067 0.140601 0.966151 Br\n0.198357 0.331191 0.382649 Br\n0.803469 0.672403 0.912799 Br\n0.365849 0.523426 0.738374 Br\n0.734100 0.125502 0.562494 Br\n0.169501 0.061589 0.773499 Br\n0.167699 0.449023 0.088807 Br\n0.322023 0.841354 0.070008 Br\n0.636894 0.443756 0.242602 Br\n0.532178 0.803332 0.737046 O\n0.009349 0.319079 0.751285 O\n0.322487 0.213551 0.151534 O\n0.981213 0.670152 0.251436 O\n","nsites":21,"nelements":4,"elements":["Ca","P","Br","O"],"chemical_system":"Br-Ca-O-P","density":2.4557093759178694,"density_atomic":0.02616753441704733,"volume":802.5211571449834,"volume_molar":23.01378748192938,"formula_full":"Ca1 P4 Br12 O4","formula_reduced":"CaP4(Br3O)4","formula_anonymous":"AB4C4D12","energy":-91.18897057,"energy_per_atom":-4.342331931904762,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-82.03297057,"band_gap":0.1098,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0020537,"is_theoretical":true,"updated_at":"2021-11-28T01:35:47.016000Z","spacegroup":1},{"id":"mp-605239","created_at":"2022-09-04T14:42:19.540142Z","structure_string":"K2 Ca8 Si16 H32 O56 F2\n1.0\n9.968225 0.000000 0.000000\n0.000000 9.968225 0.000000\n0.000000 0.000000 12.422813\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.709951 0.704130 0.000000 Ca\n0.204130 0.209951 0.500000 Ca\n0.295870 0.709951 0.000000 Ca\n0.209951 0.795870 0.500000 Ca\n0.795870 0.790049 0.500000 Ca\n0.290049 0.295870 0.000000 Ca\n0.790049 0.204130 0.500000 Ca\n0.704130 0.290049 0.000000 Ca\n0.543456 0.713853 0.243308 Si\n0.786147 0.956544 0.256692 Si\n0.713853 0.456544 0.243308 Si\n0.043456 0.786147 0.743308 Si\n0.786147 0.956544 0.743308 Si\n0.713853 0.456544 0.756692 Si\n0.956544 0.213853 0.256692 Si\n0.543456 0.713853 0.756692 Si\n0.213853 0.043456 0.743308 Si\n0.956544 0.213853 0.743308 Si\n0.213853 0.043456 0.256692 Si\n0.456544 0.286147 0.756692 Si\n0.043456 0.786147 0.256692 Si\n0.286147 0.543456 0.756692 Si\n0.286147 0.543456 0.243308 Si\n0.456544 0.286147 0.243308 Si\n0.898522 0.435247 0.600316 H\n0.435247 0.101478 0.399684 H\n0.410964 0.677809 0.469114 H\n0.398522 0.064753 0.899684 H\n0.822191 0.089036 0.030886 H\n0.910964 0.822191 0.030886 H\n0.435247 0.101478 0.600316 H\n0.589036 0.322191 0.469114 H\n0.564753 0.898522 0.600316 H\n0.822191 0.089036 0.969114 H\n0.101478 0.564753 0.399684 H\n0.177809 0.910964 0.969114 H\n0.064753 0.601478 0.100316 H\n0.677809 0.589036 0.530886 H\n0.089036 0.177809 0.969114 H\n0.398522 0.064753 0.100316 H\n0.910964 0.822191 0.969114 H\n0.322191 0.410964 0.469114 H\n0.935247 0.398522 0.899684 H\n0.601478 0.935247 0.899684 H\n0.898522 0.435247 0.399684 H\n0.564753 0.898522 0.399684 H\n0.677809 0.589036 0.469114 H\n0.101478 0.564753 0.600316 H\n0.322191 0.410964 0.530886 H\n0.935247 0.398522 0.100316 H\n0.601478 0.935247 0.100316 H\n0.064753 0.601478 0.899684 H\n0.589036 0.322191 0.530886 H\n0.410964 0.677809 0.530886 H\n0.177809 0.910964 0.030886 H\n0.089036 0.177809 0.030886 H\n0.023796 0.776382 0.387787 O\n0.661620 0.607715 0.717557 O\n0.838380 0.107715 0.782443 O\n0.698200 0.938786 0.111785 O\n0.223618 0.023796 0.387787 O\n0.476204 0.276382 0.112213 O\n0.198200 0.561214 0.611785 O\n0.276382 0.523796 0.887787 O\n0.661620 0.607715 0.282443 O\n0.938786 0.301800 0.111785 O\n0.976204 0.223618 0.612213 O\n0.373916 0.126084 0.750000 O\n0.723618 0.476204 0.887787 O\n0.061214 0.698200 0.888215 O\n0.976204 0.223618 0.387787 O\n0.126084 0.626084 0.750000 O\n0.523796 0.723618 0.112213 O\n0.873916 0.373916 0.250000 O\n0.373916 0.126084 0.250000 O\n0.873916 0.373916 0.750000 O\n0.223618 0.023796 0.612213 O\n0.392285 0.661620 0.717557 O\n0.161620 0.892285 0.782443 O\n0.338380 0.392285 0.717557 O\n0.838380 0.107715 0.217557 O\n0.161620 0.892285 0.217557 O\n0.938786 0.301800 0.888215 O\n0.023796 0.776382 0.612213 O\n0.698200 0.938786 0.888215 O\n0.061214 0.698200 0.111785 O\n0.301800 0.061214 0.888215 O\n0.626084 0.873916 0.250000 O\n0.126084 0.626084 0.250000 O\n0.392285 0.661620 0.282443 O\n0.776382 0.976204 0.387787 O\n0.626084 0.873916 0.750000 O\n0.801800 0.438786 0.611785 O\n0.301800 0.061214 0.111785 O\n0.523796 0.723618 0.887787 O\n0.198200 0.561214 0.388215 O\n0.892285 0.838380 0.217557 O\n0.892285 0.838380 0.782443 O\n0.438786 0.198200 0.388215 O\n0.561214 0.801800 0.611785 O\n0.607715 0.338380 0.282443 O\n0.723618 0.476204 0.112213 O\n0.107715 0.161620 0.217557 O\n0.338380 0.392285 0.282443 O\n0.107715 0.161620 0.782443 O\n0.276382 0.523796 0.112213 O\n0.438786 0.198200 0.611785 O\n0.607715 0.338380 0.717557 O\n0.776382 0.976204 0.612213 O\n0.476204 0.276382 0.887787 O\n0.561214 0.801800 0.388215 O\n0.801800 0.438786 0.388215 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n","nsites":116,"nelements":6,"elements":["K","Ca","Si","H","O","F"],"chemical_system":"Ca-F-H-K-O-Si","density":2.440776040022299,"density_atomic":0.09397284538486662,"volume":1234.3991450394096,"volume_molar":6.408383970216362,"formula_full":"K2 Ca8 Si16 H32 O56 F2","formula_reduced":"KCa4Si8H16O28F","formula_anonymous":"ABC4D8E16F28","energy":-708.30572329,"energy_per_atom":-6.106083821465517,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-668.90972329,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009715,"is_theoretical":false,"updated_at":"2021-11-28T01:35:42.936000Z","spacegroup":128},{"id":"mp-759207","created_at":"2022-09-04T14:42:19.545038Z","structure_string":"Li1 Sb1 Te3 O12\n1.0\n5.118053 0.000000 0.000000\n0.000629 5.335464 0.000000\n-0.019001 -0.439768 7.387642\nLi Sb Te O\n1 1 3 12\ndirect\n0.497822 0.924111 0.788876 Li\n0.999517 0.003442 0.005741 Sb\n0.001876 0.005890 0.496862 Te\n0.499208 0.498912 0.002045 Te\n0.500631 0.500472 0.494395 Te\n0.330855 0.822608 0.047481 O\n0.685394 0.819141 0.563705 O\n0.188633 0.690745 0.429009 O\n0.797711 0.694208 0.927689 O\n0.637358 0.504626 0.249679 O\n0.375473 0.520383 0.744993 O\n0.184983 0.328165 0.062162 O\n0.812277 0.317740 0.567121 O\n0.317943 0.187995 0.431242 O\n0.680120 0.191168 0.931393 O\n0.866498 0.004191 0.256458 O\n0.129101 0.007756 0.743927 O\n","nsites":17,"nelements":4,"elements":["Li","Sb","Te","O"],"chemical_system":"Li-O-Sb-Te","density":5.790639883224073,"density_atomic":0.08426866365389976,"volume":201.73572551026538,"volume_molar":7.1463584431973,"formula_full":"Li1 Sb1 Te3 O12","formula_reduced":"LiSb(TeO4)3","formula_anonymous":"ABC3D12","energy":-101.03448938,"energy_per_atom":-5.943205257647058,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-92.79048938,"band_gap":1.2295000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005422,"is_theoretical":true,"updated_at":"2021-11-28T01:35:45.181000Z","spacegroup":1},{"id":"mp-1178610","created_at":"2022-09-04T14:42:19.567223Z","structure_string":"Zr2 N2 O12\n1.0\n3.638496 4.877097 0.000000\n-3.638496 4.877097 0.000000\n0.000000 2.336537 8.355145\nZr N O\n2 2 12\ndirect\n0.154474 0.154474 0.503803 Zr\n0.845526 0.845526 0.496197 Zr\n0.246540 0.246540 0.799474 N\n0.753460 0.753460 0.200526 N\n0.951966 0.951966 0.655162 O\n0.048034 0.048034 0.344838 O\n0.088818 0.532533 0.428371 O\n0.532533 0.088818 0.428371 O\n0.911182 0.467467 0.571629 O\n0.467467 0.911182 0.571629 O\n0.449715 0.449715 0.718708 O\n0.550285 0.550285 0.281292 O\n0.229765 0.229765 0.936091 O\n0.770235 0.770235 0.063909 O\n0.507548 0.507548 0.156656 O\n0.492452 0.492452 0.843344 O\n","nsites":16,"nelements":3,"elements":["Zr","N","O"],"chemical_system":"N-O-Zr","density":2.2537112854288592,"density_atomic":0.053957609478816226,"volume":296.52907448173005,"volume_molar":11.160873912259392,"formula_full":"Zr2 N2 O12","formula_reduced":"ZrNO6","formula_anonymous":"ABC6","energy":-110.85031657,"energy_per_atom":-6.928144785625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-108.91831657,"band_gap":0.5955,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0001645,"is_theoretical":true,"updated_at":"2021-11-28T01:35:45.187000Z","spacegroup":12},{"id":"mp-1379329","created_at":"2022-09-04T14:42:19.602419Z","structure_string":"Ca3 Ta6 Fe4 O24\n1.0\n7.026822 0.000000 0.000000\n-2.575133 8.295562 0.000000\n-1.968476 -4.187098 9.503981\nCa Ta Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Ca\n0.684346 0.689964 0.809174 Ca\n0.315654 0.310036 0.190826 Ca\n0.177874 0.658440 0.743036 Ta\n0.822126 0.341560 0.256964 Ta\n0.123007 0.093845 0.668236 Ta\n0.601698 0.244352 0.869017 Ta\n0.876993 0.906155 0.331764 Ta\n0.398302 0.755648 0.130983 Ta\n0.625227 0.042592 0.600113 Fe\n0.374773 0.957408 0.399887 Fe\n0.965265 0.807228 0.015012 Fe\n0.034735 0.192772 0.984988 Fe\n0.174504 0.320487 0.574832 O\n0.825496 0.679513 0.425168 O\n0.792410 0.478328 0.759212 O\n0.207590 0.521672 0.240788 O\n0.202341 0.714729 0.553071 O\n0.797659 0.285271 0.446929 O\n0.342552 0.037615 0.569146 O\n0.657448 0.962385 0.430854 O\n0.360744 0.260862 0.982267 O\n0.639256 0.739138 0.017733 O\n0.547159 0.216549 0.268953 O\n0.452841 0.783451 0.731047 O\n0.864511 0.979912 0.649401 O\n0.920040 0.935760 0.139697 O\n0.079960 0.064240 0.860303 O\n0.422449 0.852423 0.263688 O\n0.577551 0.147577 0.736312 O\n0.857116 0.565784 0.151524 O\n0.142884 0.434216 0.848476 O\n0.011703 0.755873 0.836883 O\n0.988297 0.244127 0.163117 O\n0.741584 0.152072 0.978934 O\n0.258416 0.847928 0.021066 O\n0.135489 0.020088 0.350599 O\n","nsites":37,"nelements":4,"elements":["Ca","Ta","Fe","O"],"chemical_system":"Ca-Fe-O-Ta","density":5.435071871359424,"density_atomic":0.06678691740548537,"volume":554.0007150706001,"volume_molar":9.016946722421102,"formula_full":"Ca3 Ta6 Fe4 O24","formula_reduced":"Ca3Ta6(FeO6)4","formula_anonymous":"A3B4C6D24","energy":-236.84932517,"energy_per_atom":-6.401333112702702,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-211.33732517,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0014982,"is_theoretical":true,"updated_at":"2021-11-28T01:35:32.428000Z","spacegroup":2},{"id":"mp-1210024","created_at":"2022-09-04T14:42:19.611917Z","structure_string":"Pr6 Ni20 P13\n1.0\n6.441252 -11.156576 0.000000\n6.441252 11.156576 0.000000\n0.000000 0.000000 3.843466\nPr Ni P\n6 20 13\ndirect\n0.186254 0.467029 0.000000 Pr\n0.532971 0.719224 0.000000 Pr\n0.280776 0.813746 0.000000 Pr\n0.719079 0.185848 0.500000 Pr\n0.814152 0.533231 0.500000 Pr\n0.466769 0.280921 0.500000 Pr\n0.088540 0.191317 0.000000 Ni\n0.808683 0.897224 0.000000 Ni\n0.102776 0.911460 0.000000 Ni\n0.333333 0.666667 0.500000 Ni\n0.918924 0.072118 0.500000 Ni\n0.927882 0.846807 0.500000 Ni\n0.153193 0.081076 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.414049 0.437123 0.000000 Ni\n0.562877 0.976926 0.000000 Ni\n0.023074 0.585951 0.000000 Ni\n0.243109 0.311664 0.500000 Ni\n0.688336 0.931445 0.500000 Ni\n0.068555 0.756891 0.500000 Ni\n0.433564 0.024261 0.500000 Ni\n0.975739 0.409304 0.500000 Ni\n0.590696 0.566436 0.500000 Ni\n0.924312 0.239511 0.000000 Ni\n0.760489 0.684801 0.000000 Ni\n0.315199 0.075688 0.000000 Ni\n0.387909 0.519217 0.500000 P\n0.480783 0.868691 0.500000 P\n0.131309 0.612091 0.500000 P\n0.042174 0.272766 0.500000 P\n0.727234 0.769408 0.500000 P\n0.230592 0.957826 0.500000 P\n0.518152 0.132165 0.000000 P\n0.867835 0.385987 0.000000 P\n0.614013 0.481848 0.000000 P\n0.766435 0.043782 0.000000 P\n0.956218 0.722653 0.000000 P\n0.277347 0.233565 0.000000 P\n0.000000 0.000000 0.000000 P\n","nsites":39,"nelements":3,"elements":["Pr","Ni","P"],"chemical_system":"Ni-P-Pr","density":7.280548548819554,"density_atomic":0.07060091818636693,"volume":552.4007477785312,"volume_molar":8.529833484747623,"formula_full":"Pr6 Ni20 P13","formula_reduced":"Pr6Ni20P13","formula_anonymous":"A6B13C20","energy":-247.93526808,"energy_per_atom":-6.357314566153846,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-247.93526808,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1779699,"is_theoretical":true,"updated_at":"2021-11-28T01:35:45.783000Z","spacegroup":174},{"id":"mp-1197454","created_at":"2022-09-04T14:42:19.617288Z","structure_string":"P16 H64 N16 O48\n1.0\n22.909919 0.000000 0.000000\n0.000000 4.677377 0.000000\n-4.417757 0.000000 13.831591\nP H N O\n16 64 16 48\ndirect\n0.391409 0.195867 0.534711 P\n0.608591 0.695867 0.965289 P\n0.608591 0.804133 0.465289 P\n0.391409 0.304133 0.034711 P\n0.350851 0.694408 0.624802 P\n0.649149 0.194408 0.875198 P\n0.649149 0.305592 0.375198 P\n0.350851 0.805592 0.124802 P\n0.150338 0.295332 0.271003 P\n0.849662 0.795332 0.228997 P\n0.849662 0.704668 0.728997 P\n0.150338 0.204668 0.771003 P\n0.110397 0.703347 0.641161 P\n0.889603 0.203347 0.858839 P\n0.889603 0.296653 0.358839 P\n0.110397 0.796653 0.141161 P\n0.434775 0.283313 0.366698 H\n0.565225 0.783313 0.133302 H\n0.565225 0.716687 0.633302 H\n0.434775 0.216687 0.866698 H\n0.497130 0.466327 0.355969 H\n0.502870 0.966327 0.144031 H\n0.502870 0.533673 0.644031 H\n0.497130 0.033673 0.855969 H\n0.495356 0.103423 0.350080 H\n0.504644 0.603423 0.149920 H\n0.504644 0.896577 0.649920 H\n0.495356 0.396577 0.850080 H\n0.450069 0.300418 0.259139 H\n0.549931 0.800418 0.240861 H\n0.549931 0.699582 0.740861 H\n0.450069 0.199582 0.759139 H\n0.051557 0.713891 0.309838 H\n0.948443 0.213891 0.190162 H\n0.948443 0.286109 0.690162 H\n0.051557 0.786109 0.809838 H\n0.998099 0.624118 0.360872 H\n0.001901 0.124118 0.139128 H\n0.001901 0.375882 0.639128 H\n0.998099 0.875882 0.860872 H\n0.067239 0.753229 0.431099 H\n0.932762 0.253229 0.068901 H\n0.932762 0.246771 0.568901 H\n0.067239 0.746771 0.931099 H\n0.016650 0.974518 0.354244 H\n0.983350 0.474518 0.145756 H\n0.983350 0.025482 0.645756 H\n0.016650 0.525482 0.854244 H\n0.170802 0.077947 0.532918 H\n0.829198 0.577947 0.967082 H\n0.829198 0.922053 0.467082 H\n0.170802 0.422053 0.032918 H\n0.246878 0.108346 0.571547 H\n0.753122 0.608346 0.928453 H\n0.753122 0.891654 0.428453 H\n0.246878 0.391654 0.071547 H\n0.202699 0.407281 0.558673 H\n0.797301 0.907281 0.941327 H\n0.797301 0.592719 0.441327 H\n0.202699 0.092719 0.058673 H\n0.208176 0.231455 0.459346 H\n0.791824 0.731455 0.040654 H\n0.791824 0.768545 0.540654 H\n0.208176 0.268545 0.959346 H\n0.292318 0.760458 0.750996 H\n0.707682 0.260458 0.749004 H\n0.707682 0.239542 0.249004 H\n0.292318 0.739542 0.250996 H\n0.266415 0.585505 0.834081 H\n0.733585 0.085505 0.665919 H\n0.733585 0.414495 0.165919 H\n0.266415 0.914495 0.334081 H\n0.273341 0.946446 0.838424 H\n0.726659 0.446446 0.661576 H\n0.726659 0.053554 0.161576 H\n0.273341 0.553554 0.338424 H\n0.336341 0.740094 0.869393 H\n0.663659 0.240094 0.630607 H\n0.663659 0.259906 0.130607 H\n0.336341 0.759906 0.369393 H\n0.469175 0.288579 0.332963 N\n0.530825 0.788579 0.167037 N\n0.530825 0.711421 0.667037 N\n0.469175 0.211421 0.832963 N\n0.033328 0.768232 0.364075 N\n0.966672 0.268232 0.135925 N\n0.966672 0.231768 0.635925 N\n0.033328 0.731768 0.864075 N\n0.207014 0.209678 0.530566 N\n0.792986 0.709678 0.969434 N\n0.792986 0.790322 0.469434 N\n0.207014 0.290322 0.030566 N\n0.292385 0.757671 0.823832 N\n0.707615 0.257671 0.676168 N\n0.707615 0.242329 0.176168 N\n0.292385 0.742329 0.323832 N\n0.380769 0.266152 0.430237 O\n0.619231 0.766152 0.069763 O\n0.619231 0.733848 0.569763 O\n0.380769 0.233848 0.930237 O\n0.454491 0.212267 0.606321 O\n0.545509 0.712267 0.893679 O\n0.545509 0.787733 0.393679 O\n0.454491 0.287733 0.106321 O\n0.343077 0.379665 0.574434 O\n0.656923 0.879665 0.925566 O\n0.656923 0.620335 0.425566 O\n0.343077 0.120335 0.074434 O\n0.404216 0.710429 0.713670 O\n0.595784 0.210429 0.786330 O\n0.595784 0.289571 0.286330 O\n0.404216 0.789571 0.213670 O\n0.287482 0.768014 0.630104 O\n0.712518 0.268014 0.869896 O\n0.712518 0.231986 0.369896 O\n0.287482 0.731986 0.130104 O\n0.362264 0.879066 0.535626 O\n0.637736 0.379066 0.964374 O\n0.637736 0.120934 0.464374 O\n0.362264 0.620934 0.035626 O\n0.213785 0.233351 0.339120 O\n0.786215 0.733351 0.160880 O\n0.786215 0.766649 0.660880 O\n0.213785 0.266649 0.839120 O\n0.096018 0.275827 0.306309 O\n0.903982 0.775827 0.193691 O\n0.903982 0.724173 0.693691 O\n0.096018 0.224173 0.806309 O\n0.156806 0.889948 0.727579 O\n0.843194 0.389948 0.772421 O\n0.843194 0.110052 0.272421 O\n0.156806 0.610052 0.227579 O\n0.122752 0.774171 0.547605 O\n0.877248 0.274171 0.952395 O\n0.877248 0.225829 0.452395 O\n0.122752 0.725829 0.047605 O\n0.046254 0.712717 0.647308 O\n0.953746 0.212717 0.852692 O\n0.953746 0.287283 0.352692 O\n0.046254 0.787283 0.147308 O\n0.140914 0.109199 0.171937 O\n0.859086 0.609199 0.328063 O\n0.859086 0.890801 0.828063 O\n0.140914 0.390801 0.671937 O\n","nsites":144,"nelements":4,"elements":["P","H","N","O"],"chemical_system":"H-N-O-P","density":1.738959254021071,"density_atomic":0.09715483627640158,"volume":1482.1701679402333,"volume_molar":6.198498181672864,"formula_full":"P16 H64 N16 O48","formula_reduced":"PH4NO3","formula_anonymous":"ABC3D4","energy":-892.12049479,"energy_per_atom":-6.195281213819444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-853.36849479,"band_gap":4.7319,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0225255,"is_theoretical":false,"updated_at":"2021-11-28T01:35:41.702000Z","spacegroup":14},{"id":"mp-704145","created_at":"2022-09-04T14:42:19.618457Z","structure_string":"Li16 Mn16 S24 O96\n1.0\n8.818816 0.000000 0.000000\n0.000000 8.921616 0.000000\n0.000000 0.000000 24.495273\nLi Mn S O\n16 16 24 96\ndirect\n0.962479 0.377338 0.708907 Li\n0.537521 0.622662 0.208907 Li\n0.462479 0.377338 0.791093 Li\n0.143768 0.568649 0.509345 Li\n0.643768 0.568649 0.990655 Li\n0.856232 0.431351 0.490655 Li\n0.962479 0.122662 0.208907 Li\n0.856232 0.068649 0.990655 Li\n0.462479 0.122662 0.291093 Li\n0.643768 0.931351 0.490655 Li\n0.356232 0.068649 0.509345 Li\n0.037521 0.877338 0.791093 Li\n0.143768 0.931351 0.009345 Li\n0.037521 0.622662 0.291093 Li\n0.356232 0.431351 0.009345 Li\n0.537521 0.877338 0.708907 Li\n0.499166 0.902870 0.065764 Mn\n0.999166 0.597130 0.934236 Mn\n0.501426 0.705299 0.821984 Mn\n0.998574 0.205299 0.821984 Mn\n0.001426 0.705299 0.678016 Mn\n0.500834 0.097130 0.934236 Mn\n0.500834 0.402870 0.434236 Mn\n0.998574 0.294701 0.321984 Mn\n0.498574 0.294701 0.178016 Mn\n0.501426 0.794701 0.321984 Mn\n0.001426 0.794701 0.178016 Mn\n0.000834 0.097130 0.565764 Mn\n0.499166 0.597130 0.565764 Mn\n0.498574 0.205299 0.678016 Mn\n0.000834 0.402870 0.065764 Mn\n0.999166 0.902870 0.434236 Mn\n0.806136 0.907165 0.884061 S\n0.193864 0.092835 0.115939 S\n0.144490 0.552870 0.798799 S\n0.855510 0.052870 0.701201 S\n0.648963 0.246844 0.551801 S\n0.355510 0.052870 0.798799 S\n0.806136 0.592835 0.384061 S\n0.193864 0.407165 0.615939 S\n0.355510 0.447130 0.298799 S\n0.644490 0.552870 0.701201 S\n0.144490 0.947130 0.298799 S\n0.648963 0.253156 0.051801 S\n0.851037 0.753156 0.051801 S\n0.351037 0.746844 0.948199 S\n0.306136 0.592835 0.115939 S\n0.148963 0.253156 0.448199 S\n0.693864 0.407165 0.884061 S\n0.693864 0.092835 0.384061 S\n0.351037 0.753156 0.448199 S\n0.148963 0.246844 0.948199 S\n0.855510 0.447130 0.201201 S\n0.306136 0.907165 0.615939 S\n0.644490 0.947130 0.201201 S\n0.851037 0.746844 0.551801 S\n0.405981 0.810525 0.583114 O\n0.094318 0.678234 0.762246 O\n0.905981 0.810525 0.916886 O\n0.141263 0.231711 0.388691 O\n0.915564 0.886522 0.524491 O\n0.641263 0.231711 0.111309 O\n0.065463 0.111541 0.965463 O\n0.313413 0.543538 0.797616 O\n0.358737 0.768289 0.888691 O\n0.419006 0.591492 0.277994 O\n0.580994 0.408508 0.722006 O\n0.810092 0.263407 0.033144 O\n0.415564 0.613478 0.475509 O\n0.689908 0.736593 0.533144 O\n0.594019 0.310525 0.916886 O\n0.098200 0.011372 0.156925 O\n0.584436 0.386522 0.524491 O\n0.919006 0.908508 0.722006 O\n0.858737 0.768289 0.611309 O\n0.410539 0.415507 0.354249 O\n0.565463 0.388459 0.034537 O\n0.401800 0.511372 0.156925 O\n0.310092 0.236593 0.966856 O\n0.080994 0.408508 0.777994 O\n0.813413 0.956462 0.202384 O\n0.810588 0.178297 0.354682 O\n0.310588 0.321703 0.645318 O\n0.233585 0.482389 0.077772 O\n0.186587 0.043538 0.797616 O\n0.858737 0.731711 0.111309 O\n0.584436 0.113478 0.024491 O\n0.084436 0.386522 0.975509 O\n0.905682 0.178234 0.737754 O\n0.089461 0.584493 0.854249 O\n0.934537 0.611541 0.534537 O\n0.733585 0.482389 0.422228 O\n0.094318 0.821766 0.262246 O\n0.094019 0.189475 0.083114 O\n0.901800 0.988628 0.843075 O\n0.434537 0.888459 0.465463 O\n0.901800 0.511372 0.343075 O\n0.094019 0.310525 0.583114 O\n0.689908 0.763407 0.033144 O\n0.189412 0.678297 0.145318 O\n0.401800 0.988628 0.656925 O\n0.089461 0.915507 0.354249 O\n0.589461 0.915507 0.145751 O\n0.810092 0.236593 0.533144 O\n0.065463 0.388459 0.465463 O\n0.405682 0.321766 0.262246 O\n0.141263 0.268289 0.888691 O\n0.310588 0.178297 0.145318 O\n0.084436 0.113478 0.475509 O\n0.919006 0.591492 0.222006 O\n0.080994 0.091492 0.277994 O\n0.358737 0.731711 0.388691 O\n0.733585 0.017611 0.922228 O\n0.405682 0.178234 0.762246 O\n0.689412 0.678297 0.354682 O\n0.689412 0.821703 0.854682 O\n0.813413 0.543538 0.702384 O\n0.905981 0.689475 0.416886 O\n0.310092 0.263407 0.466856 O\n0.905682 0.321766 0.237754 O\n0.313413 0.956462 0.297616 O\n0.915564 0.613478 0.024491 O\n0.594019 0.189475 0.416886 O\n0.686587 0.456462 0.202384 O\n0.910539 0.084493 0.645751 O\n0.405981 0.689475 0.083114 O\n0.419006 0.908508 0.777994 O\n0.266415 0.517611 0.577772 O\n0.189412 0.821703 0.645318 O\n0.266415 0.982389 0.077772 O\n0.098200 0.488628 0.656925 O\n0.189908 0.763407 0.466856 O\n0.598200 0.488628 0.843075 O\n0.641263 0.268289 0.611309 O\n0.766415 0.982389 0.422228 O\n0.594318 0.678234 0.737754 O\n0.189908 0.736593 0.966856 O\n0.598200 0.011372 0.343075 O\n0.686587 0.043538 0.702384 O\n0.766415 0.517611 0.922228 O\n0.810588 0.321703 0.854682 O\n0.580994 0.091492 0.222006 O\n0.415564 0.886522 0.975509 O\n0.589461 0.584493 0.645751 O\n0.410539 0.084493 0.854249 O\n0.565463 0.111541 0.534537 O\n0.186587 0.456462 0.297616 O\n0.910539 0.415507 0.145751 O\n0.934537 0.888459 0.034537 O\n0.233585 0.017611 0.577772 O\n0.434537 0.611541 0.965463 O\n0.594318 0.821766 0.237754 O\n","nsites":152,"nelements":4,"elements":["Li","Mn","S","O"],"chemical_system":"Li-Mn-O-S","density":2.839508458251702,"density_atomic":0.07886921094989498,"volume":1927.2412918719888,"volume_molar":7.63560416982721,"formula_full":"Li16 Mn16 S24 O96","formula_reduced":"Li2Mn2(SO4)3","formula_anonymous":"A2B2C3D12","energy":-1077.54806718,"energy_per_atom":-7.0891320209210535,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-984.90806718,"band_gap":4.4239,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":80.0755328,"is_theoretical":false,"updated_at":"2021-11-28T01:35:45.334000Z","spacegroup":61},{"id":"mp-685270","created_at":"2022-09-04T14:42:19.622261Z","structure_string":"Li20 Co21 O40\n1.0\n8.127310 -4.063654 -4.063232\n0.000000 0.000000 8.126463\n-4.063654 -8.127310 -4.063232\nLi Co O\n20 21 40\ndirect\n0.198551 0.296565 0.898730 Li\n0.098730 0.902165 0.701449 Li\n0.010063 0.508807 0.504043 Li\n0.194470 0.790995 0.404791 Li\n0.089937 0.894700 0.195957 Li\n0.395957 0.601257 0.810063 Li\n0.293667 0.707038 0.601623 Li\n0.001270 0.001985 0.998551 Li\n0.346413 0.021815 0.281981 Li\n0.604791 0.913796 0.705530 Li\n0.298377 0.686628 0.093667 Li\n0.704043 0.295237 0.889937 Li\n0.481981 0.560167 0.553587 Li\n0.753587 0.293420 0.418019 Li\n0.495209 0.503475 0.994470 Li\n0.618019 0.424599 0.146413 Li\n0.901449 0.099284 0.801270 Li\n0.801623 0.194585 0.606333 Li\n0.806333 0.711748 0.098377 Li\n0.905530 0.091734 0.295209 Li\n0.199713 0.798811 0.897926 Co\n0.998093 0.999247 0.500894 Co\n0.097926 0.399115 0.700287 Co\n0.101907 0.400260 0.199106 Co\n0.197622 0.298813 0.400345 Co\n0.297640 0.199969 0.600844 Co\n0.399106 0.098846 0.798093 Co\n0.002074 0.500902 0.999713 Co\n0.600345 0.401531 0.702378 Co\n0.400201 0.599823 0.299717 Co\n0.299156 0.197671 0.097640 Co\n0.700894 0.801647 0.901907 Co\n0.499717 0.999895 0.499799 Co\n0.550000 0.325000 0.350000 Co\n0.800844 0.700875 0.602360 Co\n0.900287 0.601172 0.802074 Co\n0.699799 0.799905 0.400283 Co\n0.600283 0.900378 0.200201 Co\n0.499655 0.998809 0.997622 Co\n0.802360 0.201485 0.099156 Co\n0.902378 0.600846 0.299655 Co\n0.005098 0.735541 0.987707 O\n0.094902 0.642736 0.712293 O\n0.187708 0.552166 0.894902 O\n0.101437 0.156033 0.688126 O\n0.211874 0.045404 0.901437 O\n0.006666 0.245540 0.506843 O\n0.486207 0.229403 0.991796 O\n0.393157 0.861127 0.806666 O\n0.093334 0.632031 0.193157 O\n0.284102 0.430924 0.598243 O\n0.191796 0.062393 0.413793 O\n0.205417 0.535794 0.387066 O\n0.312271 0.969279 0.602745 O\n0.402498 0.334871 0.787704 O\n0.112296 0.167627 0.202498 O\n0.387600 0.351386 0.293504 O\n0.587066 0.151273 0.694583 O\n0.697502 0.044669 0.912296 O\n0.297255 0.442992 0.112271 O\n0.493504 0.242118 0.512400 O\n0.301757 0.953179 0.084102 O\n0.412149 0.845421 0.303937 O\n0.503937 0.758516 0.487851 O\n0.706843 0.561303 0.893334 O\n0.613793 0.651400 0.708204 O\n0.687851 0.029335 0.396063 O\n0.596063 0.666728 0.212149 O\n0.888126 0.832092 0.798563 O\n0.798243 0.467319 0.615898 O\n0.912292 0.369556 0.805098 O\n0.712400 0.570283 0.406496 O\n0.802745 0.933467 0.587729 O\n0.606496 0.136214 0.187600 O\n0.512934 0.769623 0.005417 O\n0.987704 0.752834 0.497502 O\n0.787729 0.954263 0.097255 O\n0.894583 0.843310 0.312934 O\n0.908204 0.356804 0.286207 O\n0.815898 0.448578 0.101757 O\n0.998563 0.266472 0.011874 O\n","nsites":81,"nelements":3,"elements":["Li","Co","O"],"chemical_system":"Co-Li-O","density":4.9902133727742175,"density_atomic":0.12072016922161406,"volume":670.973214519795,"volume_molar":4.988512523491212,"formula_full":"Li20 Co21 O40","formula_reduced":"Li20Co21O40","formula_anonymous":"A20B21C40","energy":-520.92858874,"energy_per_atom":-6.431217144938271,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-459.05058874,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0019381,"is_theoretical":true,"updated_at":"2021-11-28T01:35:43.719000Z","spacegroup":82},{"id":"mp-1028187","created_at":"2022-09-04T14:42:19.651600Z","structure_string":"Ca1 Mg14 Cu1\n1.0\n6.428756 0.050354 0.000000\n-3.170770 5.491935 0.000000\n0.000000 0.000000 10.340828\nCa Mg Cu\n1 14 1\ndirect\n0.155978 0.327989 0.125000 Ca\n0.168230 0.334114 0.625000 Mg\n0.163958 0.831978 0.625000 Mg\n0.652292 0.313560 0.125000 Mg\n0.665189 0.335777 0.625000 Mg\n0.652292 0.838731 0.125000 Mg\n0.665189 0.829411 0.625000 Mg\n0.335624 0.160732 0.376597 Mg\n0.335624 0.160732 0.873403 Mg\n0.335624 0.674893 0.376597 Mg\n0.335624 0.674893 0.873403 Mg\n0.831345 0.165673 0.385618 Mg\n0.831345 0.165673 0.864382 Mg\n0.846762 0.673381 0.356208 Mg\n0.846762 0.673381 0.893792 Mg\n0.178162 0.839080 0.125000 Cu\n","nsites":16,"nelements":3,"elements":["Ca","Mg","Cu"],"chemical_system":"Ca-Cu-Mg","density":2.009838692032319,"density_atomic":0.04362674516887595,"volume":366.74750633046693,"volume_molar":13.803781915631644,"formula_full":"Ca1 Mg14 Cu1","formula_reduced":"CaMg14Cu","formula_anonymous":"ABC14","energy":-28.09268374,"energy_per_atom":-1.75579273375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.09268374,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:44.611000Z","spacegroup":38},{"id":"mp-695873","created_at":"2022-09-04T14:42:19.560369Z","structure_string":"Zn2 P6 H24 N2 O26\n1.0\n7.468407 0.000000 0.000000\n3.126346 8.228784 0.000000\n2.591781 2.558839 9.719049\nZn P H N O\n2 6 24 2 26\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.700111 0.775414 0.067938 P\n0.299889 0.224586 0.932062 P\n0.126485 0.121444 0.224991 P\n0.873515 0.878556 0.775009 P\n0.925328 0.473557 0.242784 P\n0.074672 0.526443 0.757216 P\n0.183949 0.669149 0.064919 H\n0.816051 0.330851 0.935081 H\n0.330770 0.771567 0.043307 H\n0.669230 0.228433 0.956693 H\n0.572875 0.220575 0.417132 H\n0.427125 0.779425 0.582868 H\n0.364098 0.842379 0.435285 H\n0.635902 0.157621 0.564715 H\n0.404982 0.658199 0.254105 H\n0.595018 0.341801 0.745895 H\n0.286587 0.523713 0.303372 H\n0.713413 0.476287 0.696628 H\n0.479660 0.136919 0.275064 H\n0.520340 0.863081 0.724936 H\n0.681227 0.163341 0.200431 H\n0.318773 0.836659 0.799569 H\n0.821468 0.873124 0.335506 H\n0.178532 0.126876 0.664494 H\n0.029670 0.751716 0.390917 H\n0.970330 0.248284 0.609083 H\n0.166461 0.176549 0.495111 H\n0.833539 0.823451 0.504889 H\n0.838834 0.674815 0.427950 H\n0.161166 0.325185 0.572050 H\n0.881026 0.779522 0.416501 N\n0.118974 0.220478 0.583499 N\n0.490120 0.790502 0.122455 O\n0.509880 0.209498 0.877545 O\n0.793638 0.876451 0.107776 O\n0.206362 0.123549 0.892224 O\n0.278090 0.188992 0.096676 O\n0.721910 0.811008 0.903324 O\n0.825703 0.578570 0.105543 O\n0.174297 0.421430 0.894457 O\n0.222621 0.063619 0.350908 O\n0.777379 0.936381 0.649092 O\n0.051050 0.003932 0.191362 O\n0.948950 0.996068 0.808638 O\n0.943789 0.288609 0.233616 O\n0.056211 0.711391 0.766384 O\n0.783846 0.509764 0.369816 O\n0.216154 0.490236 0.630184 O\n0.120970 0.495988 0.223920 O\n0.879030 0.504012 0.776080 O\n0.774236 0.234059 0.997493 O\n0.225764 0.765941 0.002507 O\n0.546236 0.251020 0.506975 O\n0.453764 0.748980 0.493025 O\n0.343883 0.586886 0.336966 O\n0.656117 0.413114 0.663034 O\n0.604551 0.135066 0.291211 O\n0.395449 0.864934 0.708789 O\n","nsites":60,"nelements":5,"elements":["Zn","P","H","N","O"],"chemical_system":"H-N-O-P-Zn","density":2.181964887300447,"density_atomic":0.10045321452441067,"volume":597.2929814547615,"volume_molar":5.994970682134406,"formula_full":"Zn2 P6 H24 N2 O26","formula_reduced":"ZnP3H12NO13","formula_anonymous":"ABC3D12E13","energy":-363.83405197,"energy_per_atom":-6.063900866166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-345.25005197,"band_gap":4.825799999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0046373,"is_theoretical":false,"updated_at":"2021-11-28T01:35:32.595000Z","spacegroup":2},{"id":"mp-2018","created_at":"2022-09-04T14:42:19.563545Z","structure_string":"Al1 Fe3\n1.0\n0.000000 2.872624 2.872624\n2.872624 0.000000 2.872624\n2.872624 2.872624 0.000000\nAl Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n","nsites":4,"nelements":2,"elements":["Al","Fe"],"chemical_system":"Al-Fe","density":6.813013991727598,"density_atomic":0.08437108652562007,"volume":47.40960635590917,"volume_molar":7.137683071286892,"formula_full":"Al1 Fe3","formula_reduced":"AlFe3","formula_anonymous":"AB3","energy":-29.94388726,"energy_per_atom":-7.485971815,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.94388726,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.8663171,"is_theoretical":false,"updated_at":"2021-11-28T01:35:44.690000Z","spacegroup":225}]}