{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_per_atom&page=10181","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_per_atom&page=10179","results":[{"id":"mp-1040917","created_at":"2022-09-04T14:44:07.516054Z","structure_string":"Ca4 Fe8 P8 O32\n1.0\n2.527188 8.744408 0.000000\n-2.527188 8.744408 0.000000\n0.000000 7.964530 14.970018\nCa Fe P O\n4 8 8 32\ndirect\n0.167418 0.519273 0.141139 Ca\n0.480727 0.832582 0.358861 Ca\n0.519273 0.167418 0.641139 Ca\n0.832582 0.480727 0.858861 Ca\n0.377274 0.806503 0.038942 Fe\n0.193497 0.622726 0.461058 Fe\n0.622726 0.193497 0.961058 Fe\n0.000000 0.500000 0.000000 Fe\n0.806503 0.377274 0.538942 Fe\n0.660576 0.339424 0.750000 Fe\n0.339424 0.660576 0.250000 Fe\n0.500000 0.000000 0.500000 Fe\n0.484687 0.947250 0.131440 P\n0.803913 0.226507 0.388558 P\n0.515313 0.052750 0.868560 P\n0.226507 0.803913 0.888558 P\n0.947250 0.484687 0.631440 P\n0.052750 0.515313 0.368560 P\n0.196087 0.773493 0.611442 P\n0.773493 0.196087 0.111442 P\n0.195424 0.298905 0.894976 O\n0.655052 0.179808 0.072414 O\n0.298905 0.195424 0.394976 O\n0.640672 0.200048 0.460585 O\n0.643121 0.798222 0.946915 O\n0.658428 0.432923 0.305527 O\n0.799952 0.359328 0.039415 O\n0.929139 0.111889 0.866811 O\n0.359328 0.799952 0.539415 O\n0.820192 0.344948 0.427586 O\n0.631641 0.117770 0.856894 O\n0.047263 0.393376 0.714527 O\n0.344948 0.820192 0.927586 O\n0.111889 0.929139 0.366811 O\n0.804576 0.701095 0.105024 O\n0.368359 0.882230 0.143106 O\n0.393376 0.047263 0.214527 O\n0.200048 0.640672 0.960585 O\n0.117770 0.631641 0.356894 O\n0.952737 0.606624 0.285473 O\n0.888111 0.070861 0.633189 O\n0.798222 0.643121 0.446915 O\n0.070861 0.888111 0.133189 O\n0.432923 0.658428 0.805527 O\n0.179808 0.655052 0.572414 O\n0.701095 0.804576 0.605024 O\n0.606624 0.952737 0.785473 O\n0.201778 0.356879 0.553085 O\n0.356879 0.201778 0.053085 O\n0.567077 0.341572 0.194473 O\n0.341572 0.567077 0.694473 O\n0.882230 0.368359 0.643106 O\n","nsites":52,"nelements":4,"elements":["Ca","Fe","P","O"],"chemical_system":"Ca-Fe-O-P","density":3.430420946815466,"density_atomic":0.07859285434480141,"volume":661.6377587187045,"volume_molar":7.6624532983364535,"formula_full":"Ca4 Fe8 P8 O32","formula_reduced":"CaFe2(PO4)2","formula_anonymous":"AB2C2D8","energy":-413.57658862,"energy_per_atom":-7.953395935,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-373.54458862,"band_gap":3.4349000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":32.000245,"is_theoretical":true,"updated_at":"2021-11-28T01:36:31.879000Z","spacegroup":15},{"id":"mp-1228733","created_at":"2022-09-04T14:43:21.494258Z","structure_string":"Ba6 Mn4 Si12 Cl3 O34\n1.0\n6.996212 0.000000 0.000000\n0.000000 9.791611 0.000000\n0.000000 0.032396 13.369790\nBa Mn Si Cl O\n6 4 12 3 34\ndirect\n0.500000 0.505906 0.755490 Ba\n0.500000 0.475270 0.239299 Ba\n0.000000 0.646305 0.473622 Ba\n0.000000 0.351813 0.974131 Ba\n0.500000 0.984877 0.426948 Ba\n0.500000 0.036519 0.920578 Ba\n0.000000 0.372110 0.292655 Mn\n0.000000 0.629293 0.790759 Mn\n0.000000 0.018167 0.514872 Mn\n0.000000 0.981494 0.013251 Mn\n0.268271 0.841121 0.672251 Si\n0.731729 0.841121 0.672251 Si\n0.731718 0.156898 0.171376 Si\n0.268282 0.156898 0.171376 Si\n0.732959 0.302496 0.486987 Si\n0.267041 0.302496 0.486987 Si\n0.267303 0.699473 0.985739 Si\n0.732697 0.699473 0.985739 Si\n0.000000 0.328830 0.664036 Si\n0.000000 0.671638 0.163763 Si\n0.000000 0.047885 0.772745 Si\n0.000000 0.951401 0.273651 Si\n0.500000 0.676478 0.415450 Cl\n0.500000 0.203380 0.733824 Cl\n0.500000 0.355780 0.977820 Cl\n0.813096 0.370596 0.592932 O\n0.186904 0.370596 0.592932 O\n0.190180 0.633557 0.094284 O\n0.809820 0.633557 0.094284 O\n0.187849 0.947521 0.757973 O\n0.812151 0.947521 0.757973 O\n0.808476 0.047444 0.257171 O\n0.191524 0.047444 0.257171 O\n0.198994 0.683894 0.692792 O\n0.801006 0.683894 0.692792 O\n0.800105 0.313256 0.192731 O\n0.199895 0.313256 0.192731 O\n0.796506 0.144853 0.474300 O\n0.203494 0.144853 0.474300 O\n0.204577 0.857915 0.974356 O\n0.795423 0.857915 0.974356 O\n0.000000 0.414690 0.765609 O\n0.000000 0.586848 0.265347 O\n0.000000 0.160827 0.680030 O\n0.000000 0.839246 0.180868 O\n0.000000 0.886240 0.382210 O\n0.000000 0.113575 0.881711 O\n0.207870 0.889888 0.560752 O\n0.792130 0.889888 0.560752 O\n0.794619 0.107772 0.060615 O\n0.205381 0.107772 0.060615 O\n0.500000 0.302386 0.491643 O\n0.500000 0.698234 0.993904 O\n0.500000 0.841575 0.688627 O\n0.500000 0.151693 0.190874 O\n0.794235 0.402358 0.394341 O\n0.205765 0.402358 0.394341 O\n0.202201 0.600925 0.894123 O\n0.797799 0.600925 0.894123 O\n","nsites":59,"nelements":5,"elements":["Ba","Mn","Si","Cl","O"],"chemical_system":"Ba-Cl-Mn-O-Si","density":3.6824271838115425,"density_atomic":0.06441845628334507,"volume":915.8865859884635,"volume_molar":9.348471086471815,"formula_full":"Ba6 Mn4 Si12 Cl3 O34","formula_reduced":"Ba6Mn4Si12Cl3O34","formula_anonymous":"A3B4C6D12E34","energy":-469.25097321,"energy_per_atom":-7.95340632559322,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-437.37897321,"band_gap":0.0097999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.9989699,"is_theoretical":true,"updated_at":"2021-11-28T01:36:15.495000Z","spacegroup":6},{"id":"mp-695983","created_at":"2022-09-04T14:48:15.704768Z","structure_string":"Ca4 Fe4 Si10 H2 O30\n1.0\n6.790282 0.000000 0.000000\n-0.532278 7.570165 0.000000\n-0.373595 -2.961599 11.383106\nCa Fe Si H O\n4 4 10 2 30\ndirect\n0.859688 0.219200 0.058311 Ca\n0.140312 0.780800 0.941689 Ca\n0.700795 0.762086 0.477606 Ca\n0.299205 0.237914 0.522394 Ca\n0.939649 0.405713 0.355452 Fe\n0.060351 0.594287 0.644548 Fe\n0.814382 0.953868 0.764570 Fe\n0.185618 0.046132 0.235430 Fe\n0.658605 0.714482 0.946228 Si\n0.341395 0.285518 0.053772 Si\n0.575033 0.539699 0.685575 Si\n0.424967 0.460301 0.314425 Si\n0.789016 0.194349 0.554106 Si\n0.210984 0.805651 0.445894 Si\n0.690831 0.012316 0.285439 Si\n0.309169 0.987684 0.714561 Si\n0.892589 0.674261 0.164019 Si\n0.107411 0.325739 0.835981 Si\n0.522167 0.114299 0.905132 H\n0.477833 0.885701 0.094868 H\n0.464785 0.803215 0.011050 O\n0.535215 0.196785 0.988950 O\n0.816550 0.870796 0.919226 O\n0.183450 0.129204 0.080774 O\n0.566898 0.566683 0.827987 O\n0.433102 0.433317 0.172013 O\n0.751849 0.683913 0.660121 O\n0.248151 0.316087 0.339879 O\n0.636851 0.453932 0.378804 O\n0.363149 0.546068 0.621196 O\n0.626628 0.323612 0.627438 O\n0.373372 0.676388 0.372562 O\n0.838121 0.031808 0.615302 O\n0.161879 0.968192 0.384698 O\n0.972930 0.321109 0.524332 O\n0.027070 0.678891 0.475668 O\n0.662413 0.073987 0.430080 O\n0.337587 0.926013 0.569920 O\n0.875881 0.128052 0.244215 O\n0.124119 0.871948 0.755785 O\n0.520357 0.982610 0.781440 O\n0.479643 0.017390 0.218560 O\n0.751149 0.796985 0.263553 O\n0.248851 0.203015 0.736447 O\n0.938887 0.490334 0.200442 O\n0.061113 0.509666 0.799558 O\n0.918620 0.194861 0.858226 O\n0.081380 0.805139 0.141774 O\n0.772072 0.608566 0.032535 O\n0.227928 0.391434 0.967465 O\n","nsites":50,"nelements":5,"elements":["Ca","Fe","Si","H","O"],"chemical_system":"Ca-Fe-H-O-Si","density":3.253765277746176,"density_atomic":0.08545078719186051,"volume":585.1321168959655,"volume_molar":7.047495942288556,"formula_full":"Ca4 Fe4 Si10 H2 O30","formula_reduced":"Ca2Fe2Si5HO15","formula_anonymous":"AB2C2D5E15","energy":-397.67149943,"energy_per_atom":-7.9534299886,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-368.03749943,"band_gap":0.0263999999999997,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":17.9998393,"is_theoretical":false,"updated_at":"2021-11-28T01:38:46.647000Z","spacegroup":2},{"id":"mp-765739","created_at":"2022-09-04T14:42:45.917590Z","structure_string":"V8 O8 F8\n1.0\n3.098006 0.000000 0.000000\n0.000000 4.748790 0.000000\n0.000000 0.832793 18.979592\nV O F\n8 8 8\ndirect\n0.000000 0.922278 0.124250 V\n0.000000 0.077722 0.875750 V\n0.000000 0.979007 0.374983 V\n0.000000 0.020993 0.625017 V\n0.500000 0.500000 0.000000 V\n0.500000 0.543984 0.750305 V\n0.500000 0.456016 0.249695 V\n0.500000 0.500000 0.500000 V\n0.500000 0.770594 0.073351 O\n0.000000 0.735275 0.700753 O\n0.000000 0.693634 0.450406 O\n0.000000 0.654959 0.200950 O\n0.000000 0.264725 0.299247 O\n0.000000 0.345041 0.799050 O\n0.000000 0.306366 0.549594 O\n0.500000 0.229406 0.926649 O\n0.500000 0.772999 0.326672 F\n0.500000 0.814833 0.576759 F\n0.500000 0.841729 0.829003 F\n0.000000 0.715495 0.949462 F\n0.000000 0.284505 0.050538 F\n0.500000 0.158271 0.170997 F\n0.500000 0.185167 0.423241 F\n0.500000 0.227001 0.673328 F\n","nsites":24,"nelements":3,"elements":["V","O","F"],"chemical_system":"F-O-V","density":4.08863950952685,"density_atomic":0.0859526261033625,"volume":279.22358033760077,"volume_molar":7.006348767934167,"formula_full":"V8 O8 F8","formula_reduced":"VOF","formula_anonymous":"ABC","energy":-190.88420955,"energy_per_atom":-7.95350873125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-168.09220955,"band_gap":0.4331999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.7282562,"is_theoretical":true,"updated_at":"2021-11-28T01:35:56.683000Z","spacegroup":10},{"id":"mp-1247485","created_at":"2022-09-04T14:44:27.819836Z","structure_string":"In2 Si14 N20\n1.0\n6.831243 0.000000 0.023910\n0.000000 6.841824 0.000000\n-2.600335 0.000000 9.379318\nIn Si N\n2 14 20\ndirect\n0.962878 0.997993 0.672893 In\n0.962878 0.002007 0.172893 In\n0.540701 0.978146 0.826297 Si\n0.540701 0.021854 0.326297 Si\n0.355453 0.022221 0.019893 Si\n0.355453 0.977779 0.519893 Si\n0.109131 0.400416 0.074762 Si\n0.109131 0.599584 0.574762 Si\n0.662906 0.366260 0.992460 Si\n0.662906 0.633740 0.492460 Si\n0.848707 0.617923 0.807456 Si\n0.848707 0.382077 0.307456 Si\n0.298075 0.617514 0.883480 Si\n0.298075 0.382486 0.383480 Si\n0.484109 0.369446 0.687573 Si\n0.484109 0.630554 0.187573 Si\n0.745395 0.843482 0.816788 N\n0.745395 0.156518 0.316788 N\n0.562016 0.135293 0.973175 N\n0.562016 0.864707 0.473175 N\n0.323564 0.867855 0.868470 N\n0.323564 0.132145 0.368470 N\n0.156205 0.162261 0.034335 N\n0.156205 0.837739 0.534335 N\n0.287959 0.504115 0.723685 N\n0.287959 0.495885 0.223685 N\n0.447538 0.119190 0.672921 N\n0.447538 0.880810 0.172921 N\n0.884743 0.384546 0.131146 N\n0.884743 0.615454 0.631146 N\n0.077737 0.570841 0.934703 N\n0.077737 0.429159 0.434703 N\n0.699092 0.419083 0.825257 N\n0.699092 0.580917 0.325257 N\n0.496090 0.537895 0.024007 N\n0.496090 0.462105 0.524007 N\n","nsites":36,"nelements":3,"elements":["In","Si","N"],"chemical_system":"In-N-Si","density":3.417093487655321,"density_atomic":0.08204240545608402,"volume":438.79747064791053,"volume_molar":7.340278148260238,"formula_full":"In2 Si14 N20","formula_reduced":"InSi7N10","formula_anonymous":"AB7C10","energy":-286.32812563000005,"energy_per_atom":-7.953559045277779,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-279.10812563,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.923379,"is_theoretical":true,"updated_at":"2021-11-28T01:36:41.589000Z","spacegroup":7},{"id":"mp-1201207","created_at":"2022-09-04T14:42:00.767217Z","structure_string":"Tm4 B8 H4 O20\n1.0\n-3.375123 -4.826796 0.061965\n-3.375123 4.826796 0.061965\n-0.067637 0.000000 -11.192191\nTm B H O\n4 8 4 20\ndirect\n0.824433 0.667930 0.447618 Tm\n0.332070 0.175567 0.052382 Tm\n0.175567 0.332070 0.552382 Tm\n0.667930 0.824433 0.947618 Tm\n0.368036 0.113075 0.774024 B\n0.886925 0.631964 0.725976 B\n0.631964 0.886925 0.225976 B\n0.113075 0.368036 0.274024 B\n0.851179 0.651406 0.128825 B\n0.348594 0.148821 0.371175 B\n0.148821 0.348594 0.871175 B\n0.651406 0.851179 0.628825 B\n0.989022 0.636542 0.908778 H\n0.363458 0.010978 0.591222 H\n0.010978 0.363458 0.091222 H\n0.636542 0.989022 0.408778 H\n0.658795 0.485150 0.072458 O\n0.514850 0.341205 0.427542 O\n0.341205 0.514850 0.927542 O\n0.485150 0.658795 0.572458 O\n0.010391 0.818089 0.055088 O\n0.181911 0.989609 0.444912 O\n0.989609 0.181911 0.944912 O\n0.818089 0.010391 0.555088 O\n0.965092 0.547863 0.830264 O\n0.452137 0.034908 0.669736 O\n0.034908 0.452137 0.169736 O\n0.547863 0.965092 0.330264 O\n0.784911 0.751645 0.243246 O\n0.248355 0.215089 0.256754 O\n0.215089 0.248355 0.756754 O\n0.751645 0.784911 0.743246 O\n0.441480 0.055082 0.880171 O\n0.944918 0.558520 0.619829 O\n0.558520 0.944918 0.119829 O\n0.055082 0.441480 0.380171 O\n","nsites":36,"nelements":4,"elements":["Tm","B","H","O"],"chemical_system":"B-H-O-Tm","density":4.945781075694614,"density_atomic":0.09870988848973045,"volume":364.7051025059699,"volume_molar":6.10084850883661,"formula_full":"Tm4 B8 H4 O20","formula_reduced":"TmB2HO5","formula_anonymous":"ABC2D5","energy":-286.33261516,"energy_per_atom":-7.9536837544444445,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-272.59261516,"band_gap":4.6471,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.001848,"is_theoretical":false,"updated_at":"2021-11-28T01:35:31.748000Z","spacegroup":15},{"id":"mp-381","created_at":"2022-09-04T14:41:51.431508Z","structure_string":"Si1 Ru1\n1.0\n2.938524 0.000000 0.000000\n0.000000 2.938524 0.000000\n0.000000 0.000000 2.938524\nSi Ru\n1 1\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Ru\n","nsites":2,"nelements":2,"elements":["Si","Ru"],"chemical_system":"Ru-Si","density":8.452287797025605,"density_atomic":0.07882105969209018,"volume":25.373929351024742,"volume_molar":7.640268709308322,"formula_full":"Si1 Ru1","formula_reduced":"SiRu","formula_anonymous":"AB","energy":-15.90745297,"energy_per_atom":-7.953726485,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.97845297,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004408,"is_theoretical":false,"updated_at":"2021-11-28T01:35:26.889000Z","spacegroup":221},{"id":"mp-1047187","created_at":"2022-09-04T14:42:27.580710Z","structure_string":"Mg2 Mn1 W1 O6\n1.0\n3.194618 4.554391 0.000000\n-3.194618 4.554391 0.000000\n0.000000 2.911769 4.442515\nMg Mn W O\n2 1 1 6\ndirect\n0.926518 0.658052 0.748066 Mg\n0.341948 0.073482 0.251934 Mg\n0.542932 0.457068 0.500000 Mn\n0.944886 0.055114 0.000000 W\n0.187694 0.306362 0.903898 O\n0.693638 0.812306 0.096102 O\n0.182731 0.892002 0.701619 O\n0.107998 0.817269 0.298381 O\n0.811497 0.372587 0.700310 O\n0.627413 0.188503 0.299690 O\n","nsites":10,"nelements":4,"elements":["Mg","Mn","W","O"],"chemical_system":"Mg-Mn-O-W","density":4.9246507956091845,"density_atomic":0.07735561701063094,"volume":129.27309465614766,"volume_molar":7.78500772500125,"formula_full":"Mg2 Mn1 W1 O6","formula_reduced":"Mg2MnWO6","formula_anonymous":"ABC2D6","energy":-79.53727667999999,"energy_per_atom":-7.953727667999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-69.30927668,"band_gap":2.8085,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.0000033,"is_theoretical":true,"updated_at":"2021-11-28T01:35:49.495000Z","spacegroup":5},{"id":"mp-641281","created_at":"2022-09-04T14:42:52.357622Z","structure_string":"Na8 Pu2 Mo8 O32\n1.0\n-5.691705 5.691705 6.007181\n5.691705 -5.691705 6.007181\n5.691705 5.691705 -6.007181\nNa Pu Mo O\n8 2 8 32\ndirect\n0.636480 0.256277 0.835453 Na\n0.329176 0.448973 0.335453 Na\n0.743723 0.579176 0.380203 Na\n0.006277 0.670824 0.119797 Na\n0.198973 0.363520 0.619797 Na\n0.551027 0.886480 0.880203 Na\n0.113520 0.993723 0.664547 Na\n0.420824 0.801027 0.164547 Na\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Pu\n0.321263 0.097088 0.413575 Mo\n0.657689 0.571263 0.724175 Mo\n0.066486 0.342311 0.913575 Mo\n0.092311 0.678737 0.775825 Mo\n0.847088 0.933514 0.275825 Mo\n0.683514 0.907689 0.586425 Mo\n0.902912 0.316486 0.224175 Mo\n0.428737 0.152912 0.086425 Mo\n0.087786 0.266198 0.057563 O\n0.106527 0.421457 0.384493 O\n0.875663 0.832144 0.388391 O\n0.582144 0.693753 0.456481 O\n0.171457 0.286964 0.814930 O\n0.897789 0.984191 0.738996 O\n0.472034 0.356527 0.185070 O\n0.713036 0.527966 0.884493 O\n0.578543 0.963036 0.685070 O\n0.015809 0.754805 0.913598 O\n0.662214 0.983802 0.442437 O\n0.504805 0.091207 0.238996 O\n0.643473 0.828543 0.115507 O\n0.734191 0.495195 0.586402 O\n0.208636 0.030223 0.942437 O\n0.167856 0.556247 0.043519 O\n0.277966 0.893473 0.314930 O\n0.036964 0.722034 0.615507 O\n0.541364 0.219777 0.557563 O\n0.237272 0.125663 0.543519 O\n0.874337 0.417856 0.111609 O\n0.016198 0.458636 0.678413 O\n0.969777 0.912214 0.178413 O\n0.852211 0.265809 0.761004 O\n0.512728 0.124337 0.956481 O\n0.443753 0.487272 0.611609 O\n0.306247 0.762728 0.888391 O\n0.245195 0.158793 0.261004 O\n0.908793 0.147789 0.413598 O\n0.841207 0.102211 0.086402 O\n0.733802 0.791364 0.821587 O\n0.780223 0.337786 0.321587 O\n","nsites":50,"nelements":4,"elements":["Na","Pu","Mo","O"],"chemical_system":"Mo-Na-O-Pu","density":4.162786545842973,"density_atomic":0.0642324563033856,"volume":778.422667877401,"volume_molar":9.375541753464878,"formula_full":"Na8 Pu2 Mo8 O32","formula_reduced":"Na4Pu(MoO4)4","formula_anonymous":"AB4C4D16","energy":-397.6897273400001,"energy_per_atom":-7.953794546800002,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-350.08972734,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9985491,"is_theoretical":false,"updated_at":"2021-11-28T01:35:53.122000Z","spacegroup":88},{"id":"mp-24392","created_at":"2022-09-04T14:40:54.731450Z","structure_string":"Ca4 Al4 Fe2 Si8 B2 H2 O32\n1.0\n7.199548 0.000000 0.000000\n-1.303364 -8.988544 0.000000\n-2.041511 0.045588 -9.101845\nCa Al Fe Si B H O\n4 4 2 8 2 2 32\ndirect\n0.814065 0.919083 0.099569 Ca\n0.185935 0.080917 0.900431 Ca\n0.251711 0.607124 0.347113 Ca\n0.748289 0.392876 0.652887 Ca\n0.351497 0.420913 0.064177 Al\n0.052570 0.254222 0.199882 Al\n0.947430 0.745778 0.800118 Al\n0.648503 0.579087 0.935823 Al\n0.232526 0.890861 0.586895 Fe\n0.767474 0.109139 0.413105 Fe\n0.358204 0.768651 0.020861 Si\n0.219847 0.523508 0.724766 Si\n0.791953 0.765621 0.450687 Si\n0.208047 0.234379 0.549313 Si\n0.696028 0.010277 0.744292 Si\n0.780153 0.476492 0.275234 Si\n0.303972 0.989723 0.255708 Si\n0.641796 0.231349 0.979139 Si\n0.537951 0.711878 0.634753 B\n0.462049 0.288122 0.365247 B\n0.989601 0.374926 0.958466 H\n0.010399 0.625074 0.041534 H\n0.875189 0.933709 0.843274 O\n0.324752 0.353333 0.253845 O\n0.204319 0.821961 0.878225 O\n0.795681 0.178039 0.121775 O\n0.277835 0.615516 0.101505 O\n0.722165 0.384484 0.898495 O\n0.564446 0.754661 0.983696 O\n0.435554 0.245339 0.016304 O\n0.400149 0.913373 0.135253 O\n0.599851 0.086627 0.864747 O\n0.238089 0.861930 0.366294 O\n0.761911 0.138070 0.633706 O\n0.124811 0.066291 0.156726 O\n0.675248 0.646667 0.746155 O\n0.096775 0.321956 0.006902 O\n0.903225 0.678044 0.993098 O\n0.049480 0.189551 0.396520 O\n0.950520 0.810449 0.603480 O\n0.226133 0.097125 0.661264 O\n0.773867 0.902875 0.338736 O\n0.416810 0.309510 0.511372 O\n0.583190 0.690490 0.488628 O\n0.134077 0.369527 0.628266 O\n0.469238 0.125228 0.341277 O\n0.021185 0.565665 0.754837 O\n0.978815 0.434335 0.245163 O\n0.329664 0.640415 0.618158 O\n0.670336 0.359585 0.381842 O\n0.380168 0.496831 0.873158 O\n0.619832 0.503169 0.126842 O\n0.530762 0.874772 0.658723 O\n0.865923 0.630473 0.371734 O\n","nsites":54,"nelements":7,"elements":["Ca","Al","Fe","Si","B","H","O"],"chemical_system":"Al-B-Ca-Fe-H-O-Si","density":3.214532810697874,"density_atomic":0.09167897396398869,"volume":589.0118275234089,"volume_molar":6.568726175279279,"formula_full":"Ca4 Al4 Fe2 Si8 B2 H2 O32","formula_reduced":"Ca2Al2FeSi4BHO16","formula_anonymous":"ABCD2E2F4G16","energy":-429.50583111,"energy_per_atom":-7.953811687222221,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-403.00983111,"band_gap":3.9301,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":7.9997359,"is_theoretical":false,"updated_at":"2021-11-28T01:35:01.220000Z","spacegroup":2},{"id":"mp-603912","created_at":"2022-09-04T14:39:23.199726Z","structure_string":"Nd8 Mo4 C8\n1.0\n5.841313 0.000000 0.000000\n0.000000 5.841313 0.000000\n0.000000 0.000000 10.385413\nNd Mo C\n8 4 8\ndirect\n0.198145 0.801855 0.155954 Nd\n0.801855 0.198145 0.844046 Nd\n0.198145 0.801855 0.844046 Nd\n0.301855 0.301855 0.344046 Nd\n0.698145 0.698145 0.344046 Nd\n0.301855 0.301855 0.655954 Nd\n0.801855 0.198145 0.155954 Nd\n0.698145 0.698145 0.655954 Nd\n0.324059 0.324059 0.000000 Mo\n0.175941 0.824059 0.500000 Mo\n0.675941 0.675941 0.000000 Mo\n0.824059 0.175941 0.500000 Mo\n0.000000 0.500000 0.500000 C\n0.000000 0.000000 0.355955 C\n0.500000 0.000000 0.000000 C\n0.000000 0.000000 0.644045 C\n0.500000 0.500000 0.855955 C\n0.500000 0.500000 0.144045 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n","nsites":20,"nelements":3,"elements":["Nd","Mo","C"],"chemical_system":"C-Mo-Nd","density":7.655937336388569,"density_atomic":0.0564397742089939,"volume":354.36002854903205,"volume_molar":10.67002985819945,"formula_full":"Nd8 Mo4 C8","formula_reduced":"Nd2MoC2","formula_anonymous":"AB2C2","energy":-159.07739261,"energy_per_atom":-7.9538696305,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-159.07739261,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.98e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:28.998000Z","spacegroup":136},{"id":"mp-1196844","created_at":"2022-09-04T14:43:53.822787Z","structure_string":"Mg8 Fe8 Si16 O48\n1.0\n5.291346 0.000000 0.000000\n0.000000 9.093534 0.000000\n0.000000 0.000000 18.630247\nMg Fe Si O\n8 8 16 48\ndirect\n0.859851 0.507458 0.874320 Mg\n0.140149 0.992542 0.374320 Mg\n0.640149 0.007458 0.125680 Mg\n0.359851 0.492542 0.625680 Mg\n0.140149 0.492542 0.125680 Mg\n0.859851 0.007458 0.625680 Mg\n0.359851 0.992542 0.874320 Mg\n0.640149 0.507458 0.374320 Mg\n0.363900 0.347318 0.876983 Fe\n0.636100 0.152682 0.376983 Fe\n0.136100 0.847318 0.123017 Fe\n0.863900 0.652682 0.623017 Fe\n0.636100 0.652682 0.123017 Fe\n0.363900 0.847318 0.623017 Fe\n0.863900 0.152682 0.876983 Fe\n0.136100 0.347318 0.376983 Fe\n0.276209 0.664733 0.974166 Si\n0.723791 0.835267 0.474166 Si\n0.223791 0.164733 0.025834 Si\n0.776209 0.335267 0.525834 Si\n0.723791 0.335267 0.025834 Si\n0.276209 0.164733 0.525834 Si\n0.776209 0.835267 0.974166 Si\n0.223791 0.664733 0.474166 Si\n0.548660 0.660741 0.773589 Si\n0.451340 0.839259 0.273589 Si\n0.951340 0.160741 0.226411 Si\n0.048660 0.339259 0.726411 Si\n0.451340 0.339259 0.226411 Si\n0.548660 0.160741 0.726411 Si\n0.048660 0.839259 0.773589 Si\n0.951340 0.660741 0.273589 Si\n0.280623 0.659568 0.062257 O\n0.719377 0.840432 0.562257 O\n0.219377 0.159568 0.937743 O\n0.780623 0.340432 0.437743 O\n0.719377 0.340432 0.937743 O\n0.280623 0.159568 0.437743 O\n0.780623 0.840432 0.062257 O\n0.219377 0.659568 0.562257 O\n0.539114 0.504423 0.813995 O\n0.460886 0.995577 0.313995 O\n0.960886 0.004423 0.186005 O\n0.039114 0.495577 0.686005 O\n0.460886 0.495577 0.186005 O\n0.539114 0.004423 0.686005 O\n0.039114 0.995577 0.813995 O\n0.960886 0.504423 0.313995 O\n0.075971 0.800114 0.949445 O\n0.924029 0.699886 0.449445 O\n0.424029 0.300114 0.050555 O\n0.575971 0.199886 0.550555 O\n0.924029 0.199886 0.050555 O\n0.075971 0.300114 0.550555 O\n0.575971 0.699886 0.949445 O\n0.424029 0.800114 0.449445 O\n0.527725 0.655755 0.686469 O\n0.472275 0.844245 0.186469 O\n0.972275 0.155755 0.313531 O\n0.027725 0.344245 0.813531 O\n0.472275 0.344245 0.313531 O\n0.527725 0.155755 0.813531 O\n0.027725 0.844245 0.686469 O\n0.972275 0.655755 0.186469 O\n0.175803 0.521593 0.932051 O\n0.824197 0.978407 0.432051 O\n0.324197 0.021593 0.067949 O\n0.675803 0.478407 0.567949 O\n0.824197 0.478407 0.067949 O\n0.175803 0.021593 0.567949 O\n0.675803 0.978407 0.932051 O\n0.324197 0.521593 0.432051 O\n0.332910 0.780518 0.802937 O\n0.667090 0.719482 0.302937 O\n0.167090 0.280518 0.197063 O\n0.832910 0.219482 0.697063 O\n0.667090 0.219482 0.197063 O\n0.332910 0.280518 0.697063 O\n0.832910 0.719482 0.802937 O\n0.167090 0.780518 0.302937 O\n","nsites":80,"nelements":4,"elements":["Mg","Fe","Si","O"],"chemical_system":"Fe-Mg-O-Si","density":3.4427330949800528,"density_atomic":0.0892426624275456,"volume":896.4322424260982,"volume_molar":6.74805143211551,"formula_full":"Mg8 Fe8 Si16 O48","formula_reduced":"MgFe(SiO3)2","formula_anonymous":"ABC2D6","energy":-636.30989901,"energy_per_atom":-7.953873737625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-585.28589901,"band_gap":3.2761,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":32.0000928,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.440000Z","spacegroup":61}]}