{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=65","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=63","results":[{"id":"mp-21338","created_at":"2022-09-04T14:46:24.604040Z","structure_string":"U1 Mo6 S8\n1.0\n4.624873 -4.531279 0.000000\n4.624873 4.531279 0.000000\n0.185295 0.000000 6.472063\nU Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 U\n0.778147 0.437944 0.579009 Mo\n0.579009 0.778147 0.437944 Mo\n0.437944 0.579009 0.778147 Mo\n0.221853 0.562056 0.420991 Mo\n0.420991 0.221853 0.562056 Mo\n0.562056 0.420991 0.221853 Mo\n0.760446 0.760446 0.760446 S\n0.239554 0.239554 0.239554 S\n0.633227 0.242548 0.872300 S\n0.872300 0.633227 0.242548 S\n0.242548 0.872300 0.633227 S\n0.366773 0.757452 0.127700 S\n0.127700 0.366773 0.757452 S\n0.757452 0.127700 0.366773 S\n","nsites":15,"nelements":3,"elements":["U","Mo","S"],"chemical_system":"Mo-S-U","density":6.551129690485563,"density_atomic":0.05529653425405942,"volume":271.264740229155,"volume_molar":10.890629659232042,"formula_full":"U1 Mo6 S8","formula_reduced":"U(Mo3S4)2","formula_anonymous":"AB6C8","energy":-125.52563311000002,"energy_per_atom":-8.368375540666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-121.50163311,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:36.882000Z","spacegroup":148},{"id":"mp-721586","created_at":"2022-09-04T14:46:24.629268Z","structure_string":"Ba4 Si8 H24 O32\n1.0\n10.749915 0.000000 0.000000\n0.000000 7.931906 0.000000\n0.000000 0.751223 8.523359\nBa Si H O\n4 8 24 32\ndirect\n0.647412 0.796838 0.625837 Ba\n0.147412 0.203162 0.874163 Ba\n0.352588 0.203162 0.374163 Ba\n0.852588 0.796838 0.125837 Ba\n0.882464 0.510268 0.774306 Si\n0.382464 0.489732 0.725694 Si\n0.117536 0.489732 0.225694 Si\n0.617536 0.510268 0.274306 Si\n0.744956 0.299597 0.032064 Si\n0.244956 0.700403 0.467936 Si\n0.255044 0.700403 0.967936 Si\n0.755044 0.299597 0.532064 Si\n0.911797 0.881644 0.806024 H\n0.411797 0.118356 0.693976 H\n0.088203 0.118356 0.193976 H\n0.588203 0.881644 0.306024 H\n0.858794 0.065113 0.774277 H\n0.358794 0.934887 0.725723 H\n0.141206 0.934887 0.225723 H\n0.641206 0.065113 0.274277 H\n0.612571 0.004641 0.953373 H\n0.112571 0.995359 0.546627 H\n0.387429 0.995359 0.046627 H\n0.887429 0.004641 0.453373 H\n0.536676 0.834683 0.996236 H\n0.036676 0.165317 0.503764 H\n0.463324 0.165317 0.003764 H\n0.963324 0.834683 0.496236 H\n0.672490 0.183675 0.764925 H\n0.172490 0.816325 0.735075 H\n0.327510 0.816325 0.235075 H\n0.827510 0.183675 0.264925 H\n0.565957 0.413115 0.839691 H\n0.065957 0.586885 0.660309 H\n0.434043 0.586885 0.160309 H\n0.934043 0.413115 0.339691 H\n0.789790 0.465476 0.627747 O\n0.289790 0.534524 0.872253 O\n0.210210 0.534524 0.372253 O\n0.710210 0.465476 0.127747 O\n0.028452 0.484565 0.721063 O\n0.528452 0.515435 0.778937 O\n0.971548 0.515435 0.278937 O\n0.471548 0.484565 0.221063 O\n0.847009 0.694392 0.821387 O\n0.347009 0.305608 0.678613 O\n0.152991 0.305608 0.178613 O\n0.652991 0.694392 0.321387 O\n0.865536 0.357907 0.919071 O\n0.365536 0.642093 0.580929 O\n0.134464 0.642093 0.080929 O\n0.634464 0.357907 0.419071 O\n0.630331 0.234474 0.929938 O\n0.130331 0.765526 0.570062 O\n0.369669 0.765526 0.070062 O\n0.869669 0.234474 0.429938 O\n0.789220 0.144669 0.163576 O\n0.289220 0.855331 0.336424 O\n0.210780 0.855331 0.836424 O\n0.710780 0.144669 0.663576 O\n0.618032 0.879169 0.957504 O\n0.118032 0.120831 0.542496 O\n0.381968 0.120831 0.042496 O\n0.881968 0.879169 0.457504 O\n0.926537 0.002337 0.830800 O\n0.426537 0.997663 0.669200 O\n0.073463 0.997663 0.169200 O\n0.573463 0.002337 0.330800 O\n","nsites":68,"nelements":4,"elements":["Ba","Si","H","O"],"chemical_system":"Ba-H-O-Si","density":2.9935131968783795,"density_atomic":0.09356545686355755,"volume":726.763939165727,"volume_molar":6.436286383747184,"formula_full":"Ba4 Si8 H24 O32","formula_reduced":"BaSi2(H3O4)2","formula_anonymous":"AB2C6D8","energy":-443.49510996,"energy_per_atom":-6.52198691117647,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-421.51110996,"band_gap":5.0579,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":2e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:37:35.120000Z","spacegroup":14},{"id":"mp-1191643","created_at":"2022-09-04T14:46:24.669711Z","structure_string":"Ba8 Cu1 Si16\n1.0\n0.320487 -7.201307 0.107756\n-8.422213 0.429154 -0.095294\n-0.119577 0.172025 -12.162838\nBa Cu Si\n8 1 16\ndirect\n0.768786 0.016138 0.299331 Ba\n0.264094 0.510863 0.788597 Ba\n0.271025 0.002612 0.706703 Ba\n0.676010 0.518725 0.231243 Ba\n0.742276 0.196330 0.906433 Ba\n0.223604 0.336561 0.427065 Ba\n0.293710 0.771798 0.094647 Ba\n0.711719 0.705677 0.579533 Ba\n0.030244 0.968878 0.976555 Cu\n0.717974 0.568706 0.913624 Si\n0.231065 0.945417 0.428793 Si\n0.272164 0.383866 0.074926 Si\n0.692497 0.099614 0.578395 Si\n0.757498 0.808712 0.026967 Si\n0.218381 0.692047 0.532946 Si\n0.284246 0.164430 0.948708 Si\n0.729394 0.336263 0.475235 Si\n0.916308 0.790235 0.840147 Si\n0.056719 0.700729 0.360326 Si\n0.461117 0.170846 0.126047 Si\n0.574861 0.325766 0.646001 Si\n0.133986 0.111058 0.135769 Si\n0.992766 0.333820 0.179364 Si\n0.586803 0.813586 0.855035 Si\n0.392752 0.727324 0.367611 Si\n","nsites":25,"nelements":3,"elements":["Ba","Cu","Si"],"chemical_system":"Ba-Cu-Si","density":3.6369320795402085,"density_atomic":0.03397720943004405,"volume":735.7873238964106,"volume_molar":17.724059335711583,"formula_full":"Ba8 Cu1 Si16","formula_reduced":"Ba8CuSi16","formula_anonymous":"AB8C16","energy":-109.54615331000002,"energy_per_atom":-4.381846132400001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-110.68215331,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0059521,"is_theoretical":true,"updated_at":"2021-11-28T01:37:40.525000Z","spacegroup":1},{"id":"mp-5167","created_at":"2022-09-04T14:46:24.676265Z","structure_string":"Sm1 Ni2 Ge2\n1.0\n-2.057064 2.057064 4.920594\n2.057064 -2.057064 4.920594\n2.057064 2.057064 -4.920594\nSm Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.630453 0.630453 0.000000 Ge\n0.369547 0.369547 0.000000 Ge\n","nsites":5,"nelements":3,"elements":["Sm","Ni","Ge"],"chemical_system":"Ge-Ni-Sm","density":8.234821663733687,"density_atomic":0.06003394357174805,"volume":83.2862161391143,"volume_molar":10.031226339150603,"formula_full":"Sm1 Ni2 Ge2","formula_reduced":"Sm(NiGe)2","formula_anonymous":"AB2C2","energy":-29.01327361,"energy_per_atom":-5.802654722,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.01327361,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0010615,"is_theoretical":false,"updated_at":"2021-11-28T01:37:37.836000Z","spacegroup":139},{"id":"mp-1147681","created_at":"2022-09-04T14:46:24.992726Z","structure_string":"Li20 Zn2 P8 S32\n1.0\n7.908961 0.000000 0.000000\n0.000000 12.335017 0.000000\n0.000000 12.330195 12.987533\nLi Zn P S\n20 2 8 32\ndirect\n0.239333 0.340832 0.153992 Li\n0.242555 0.850386 0.155258 Li\n0.236310 0.848590 0.654016 Li\n0.242174 0.335880 0.655411 Li\n0.240513 0.912124 0.338301 Li\n0.245852 0.402582 0.347247 Li\n0.271463 0.909057 0.837090 Li\n0.728537 0.909057 0.337090 Li\n0.754148 0.402582 0.847247 Li\n0.759487 0.912124 0.838301 Li\n0.757826 0.335880 0.155411 Li\n0.763690 0.848590 0.154016 Li\n0.757445 0.850386 0.655258 Li\n0.760667 0.340832 0.653992 Li\n0.013176 0.669028 0.071225 Li\n0.986824 0.669028 0.571225 Li\n0.491205 0.066573 0.427140 Li\n0.488323 0.568767 0.425408 Li\n0.511677 0.568767 0.925408 Li\n0.508795 0.066573 0.927140 Li\n0.251196 0.400162 0.847999 Zn\n0.748804 0.400162 0.347999 Zn\n0.988823 0.089255 0.409440 P\n0.998899 0.585667 0.411917 P\n0.001101 0.585667 0.911917 P\n0.011177 0.089255 0.909440 P\n0.492757 0.156103 0.094161 P\n0.503332 0.656328 0.094858 P\n0.496668 0.656328 0.594858 P\n0.507243 0.156103 0.594161 P\n0.999468 0.382905 0.056129 S\n0.006090 0.882193 0.057580 S\n0.993910 0.882193 0.557580 S\n0.000532 0.382905 0.556129 S\n0.985350 0.764601 0.399522 S\n0.992136 0.252526 0.414653 S\n0.007864 0.252526 0.914653 S\n0.014650 0.764601 0.899522 S\n0.206018 0.111767 0.336361 S\n0.210340 0.611702 0.333623 S\n0.221373 0.604669 0.836099 S\n0.226517 0.107116 0.837397 S\n0.274206 0.041858 0.158007 S\n0.290656 0.526654 0.165841 S\n0.277508 0.524403 0.669130 S\n0.287724 0.040923 0.655608 S\n0.496851 0.322280 0.095775 S\n0.503492 0.815728 0.101788 S\n0.496508 0.815728 0.601788 S\n0.503149 0.322280 0.595775 S\n0.483668 0.750884 0.445596 S\n0.502207 0.259375 0.437755 S\n0.497793 0.259375 0.937755 S\n0.516332 0.750884 0.945596 S\n0.712276 0.040923 0.155608 S\n0.722492 0.524403 0.169130 S\n0.709344 0.526654 0.665841 S\n0.725794 0.041858 0.658007 S\n0.773483 0.107116 0.337397 S\n0.778627 0.604669 0.336099 S\n0.789660 0.611702 0.833623 S\n0.793982 0.111767 0.836361 S\n","nsites":62,"nelements":4,"elements":["Li","Zn","P","S"],"chemical_system":"Li-P-S-Zn","density":2.022889493809673,"density_atomic":0.048933450312600546,"volume":1267.0269438170963,"volume_molar":12.30679774577285,"formula_full":"Li20 Zn2 P8 S32","formula_reduced":"Li10Zn(PS4)4","formula_anonymous":"AB4C10D16","energy":-286.28073799,"energy_per_atom":-4.617431257903226,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-270.18473799,"band_gap":2.5023,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002749,"is_theoretical":true,"updated_at":"2021-11-28T01:37:33.945000Z","spacegroup":7},{"id":"mp-1397660","created_at":"2022-09-04T14:46:24.994945Z","structure_string":"Zn2 Cr2 Si2 O10\n1.0\n5.363157 0.000000 0.000000\n-0.827075 5.358798 0.000000\n-2.104256 -2.470218 6.285083\nZn Cr Si O\n2 2 2 10\ndirect\n0.292231 0.148343 0.770827 Zn\n0.734537 0.855991 0.277429 Zn\n0.000007 0.495870 0.510369 Cr\n0.007500 0.493683 0.010528 Cr\n0.674285 0.851376 0.767958 Si\n0.330086 0.133711 0.258573 Si\n0.756439 0.717570 0.948034 O\n0.843538 0.802227 0.607630 O\n0.255692 0.264587 0.075353 O\n0.145361 0.182019 0.406988 O\n0.658953 0.228902 0.399909 O\n0.313569 0.809431 0.156255 O\n0.342426 0.768176 0.638121 O\n0.702140 0.177793 0.877474 O\n0.924187 0.568737 0.263075 O\n0.087035 0.420330 0.764347 O\n","nsites":16,"nelements":4,"elements":["Zn","Cr","Si","O"],"chemical_system":"Cr-O-Si-Zn","density":4.145747454912788,"density_atomic":0.08857702059900191,"volume":180.63375683444798,"volume_molar":6.798761935404111,"formula_full":"Zn2 Cr2 Si2 O10","formula_reduced":"ZnCrSiO5","formula_anonymous":"ABCD5","energy":-120.14872349,"energy_per_atom":-7.509295218125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-109.28072349,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0003471,"is_theoretical":true,"updated_at":"2021-11-28T01:37:32.088000Z","spacegroup":1},{"id":"mp-1227504","created_at":"2022-09-04T14:46:24.997558Z","structure_string":"Bi8 Se8 S4\n1.0\n4.133573 0.000000 0.000000\n0.000000 11.470332 0.000000\n0.000000 0.000000 11.899887\nBi Se S\n8 8 4\ndirect\n0.250000 0.165539 0.515830 Bi\n0.250000 0.334461 0.015830 Bi\n0.750000 0.834461 0.484170 Bi\n0.750000 0.665539 0.984170 Bi\n0.750000 0.463981 0.657820 Bi\n0.750000 0.036019 0.157820 Bi\n0.250000 0.536019 0.342180 Bi\n0.250000 0.963981 0.842180 Bi\n0.250000 0.634685 0.552612 Se\n0.250000 0.865315 0.052612 Se\n0.750000 0.365315 0.447388 Se\n0.750000 0.134685 0.947388 Se\n0.250000 0.302992 0.720003 Se\n0.250000 0.197008 0.220003 Se\n0.750000 0.697008 0.279997 Se\n0.750000 0.802992 0.779997 Se\n0.750000 0.054300 0.617104 S\n0.750000 0.445700 0.117104 S\n0.250000 0.945700 0.382896 S\n0.250000 0.554300 0.882896 S\n","nsites":20,"nelements":3,"elements":["Bi","Se","S"],"chemical_system":"Bi-S-Se","density":7.156975222391217,"density_atomic":0.03544749566488226,"volume":564.2147526888323,"volume_molar":16.98890329780368,"formula_full":"Bi8 Se8 S4","formula_reduced":"Bi2Se2S","formula_anonymous":"AB2C2","energy":-88.38561393999998,"energy_per_atom":-4.419280697,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-82.59761394,"band_gap":1.1700000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004624,"is_theoretical":true,"updated_at":"2021-11-28T01:37:33.793000Z","spacegroup":62},{"id":"mp-1006146","created_at":"2022-09-04T14:46:24.998164Z","structure_string":"Eu1 Mg2 Bi2\n1.0\n2.423075 -4.196889 0.000000\n2.423075 4.196889 0.000000\n0.000000 0.000000 7.861372\nEu Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.627998 Mg\n0.333333 0.666667 0.372002 Mg\n0.666667 0.333333 0.245023 Bi\n0.333333 0.666667 0.754977 Bi\n","nsites":5,"nelements":3,"elements":["Eu","Mg","Bi"],"chemical_system":"Bi-Eu-Mg","density":6.423778437472172,"density_atomic":0.03127139974572081,"volume":159.89050828094773,"volume_molar":19.257662941116255,"formula_full":"Eu1 Mg2 Bi2","formula_reduced":"Eu(MgBi)2","formula_anonymous":"AB2C2","energy":-24.01484449,"energy_per_atom":-4.8029688980000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.01484449,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.990631,"is_theoretical":false,"updated_at":"2021-11-28T01:37:36.272000Z","spacegroup":164},{"id":"mp-6274","created_at":"2022-09-04T14:46:25.001981Z","structure_string":"Mn12 Cr8 Si12 O48\n1.0\n-5.968043 5.968043 5.968043\n5.968043 -5.968043 5.968043\n5.968043 5.968043 -5.968043\nMn Cr Si O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Mn\n0.625000 0.250000 0.875000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.250000 0.875000 0.625000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.250000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.750000 0.125000 0.375000 Mn\n0.375000 0.125000 0.250000 Mn\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.692176 0.086739 0.707282 O\n0.105437 0.984894 0.692176 O\n0.707282 0.515106 0.620543 O\n0.620543 0.707282 0.515106 O\n0.879457 0.394563 0.086739 O\n0.086739 0.879457 0.394563 O\n0.984894 0.692176 0.105437 O\n0.413261 0.105437 0.620543 O\n0.394563 0.807824 0.515106 O\n0.984894 0.792718 0.879457 O\n0.105437 0.620543 0.413261 O\n0.515106 0.394563 0.807824 O\n0.792718 0.879457 0.984894 O\n0.707282 0.692176 0.086739 O\n0.086739 0.707282 0.692176 O\n0.620543 0.413261 0.105437 O\n0.792718 0.413261 0.807824 O\n0.807824 0.515106 0.394563 O\n0.807824 0.792718 0.413261 O\n0.879457 0.984894 0.792718 O\n0.413261 0.807824 0.792718 O\n0.394563 0.086739 0.879457 O\n0.692176 0.105437 0.984894 O\n0.515106 0.620543 0.707282 O\n0.307824 0.913261 0.292718 O\n0.894563 0.015106 0.307824 O\n0.292718 0.484894 0.379457 O\n0.379457 0.292718 0.484894 O\n0.120543 0.605437 0.913261 O\n0.913261 0.120543 0.605437 O\n0.015106 0.307824 0.894563 O\n0.586739 0.894563 0.379457 O\n0.605437 0.192176 0.484894 O\n0.015106 0.207282 0.120543 O\n0.894563 0.379457 0.586739 O\n0.484894 0.605437 0.192176 O\n0.207282 0.120543 0.015106 O\n0.292718 0.307824 0.913261 O\n0.913261 0.292718 0.307824 O\n0.379457 0.586739 0.894563 O\n0.207282 0.586739 0.192176 O\n0.192176 0.484894 0.605437 O\n0.192176 0.207282 0.586739 O\n0.120543 0.015106 0.207282 O\n0.586739 0.192176 0.207282 O\n0.605437 0.913261 0.120543 O\n0.307824 0.894563 0.015106 O\n0.484894 0.379457 0.292718 O\n","nsites":80,"nelements":4,"elements":["Mn","Cr","Si","O"],"chemical_system":"Cr-Mn-O-Si","density":4.257886697023915,"density_atomic":0.09408798438886218,"volume":850.2679754448022,"volume_molar":6.400541789811028,"formula_full":"Mn12 Cr8 Si12 O48","formula_reduced":"Mn3Cr2(SiO4)3","formula_anonymous":"A2B3C3D12","energy":-704.0944826,"energy_per_atom":-8.8011810325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-635.1104826,"band_gap":2.8887,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":84.0016845,"is_theoretical":false,"updated_at":"2021-11-28T01:37:34.323000Z","spacegroup":230},{"id":"mp-1199246","created_at":"2022-09-04T14:46:25.006237Z","structure_string":"Ba10 B6 Br2 O18\n1.0\n5.325400 -7.540694 0.000000\n5.325400 7.540694 0.000000\n0.000000 0.000000 8.146407\nBa B Br O\n10 6 2 18\ndirect\n0.758419 0.758419 0.000000 Ba\n0.241581 0.241581 0.500000 Ba\n0.007298 0.270139 0.934247 Ba\n0.270139 0.007298 0.065753 Ba\n0.992702 0.729861 0.434247 Ba\n0.729861 0.992702 0.565753 Ba\n0.361549 0.638451 0.750000 Ba\n0.638451 0.361549 0.250000 Ba\n0.639970 0.360030 0.750000 Ba\n0.360030 0.639970 0.250000 Ba\n0.598237 0.016650 0.969579 B\n0.016650 0.598237 0.030421 B\n0.401763 0.983350 0.469579 B\n0.983350 0.401763 0.530421 B\n0.375212 0.375212 0.000000 B\n0.624788 0.624788 0.500000 B\n0.055520 0.944480 0.750000 Br\n0.944480 0.055520 0.250000 Br\n0.507370 0.507370 0.000000 O\n0.492630 0.492630 0.500000 O\n0.494497 0.870139 0.010012 O\n0.870139 0.494497 0.989988 O\n0.505503 0.129861 0.510012 O\n0.129861 0.505503 0.489988 O\n0.149694 0.567886 0.986310 O\n0.567886 0.149694 0.013690 O\n0.850306 0.432114 0.486310 O\n0.432114 0.850306 0.513690 O\n0.687748 0.687096 0.349788 O\n0.687096 0.687748 0.650212 O\n0.312252 0.312904 0.849788 O\n0.312904 0.312252 0.150212 O\n0.730529 0.028996 0.880680 O\n0.028996 0.730529 0.119320 O\n0.269471 0.971004 0.380680 O\n0.971004 0.269471 0.619320 O\n","nsites":36,"nelements":4,"elements":["Ba","B","Br","O"],"chemical_system":"B-Ba-Br-O","density":4.7864745300189355,"density_atomic":0.055022820609979414,"volume":654.2739830656869,"volume_molar":10.944805615631733,"formula_full":"Ba10 B6 Br2 O18","formula_reduced":"Ba5B3BrO9","formula_anonymous":"AB3C5D9","energy":-264.15744674,"energy_per_atom":-7.337706853888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-250.72344674000004,"band_gap":3.8019,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003281,"is_theoretical":false,"updated_at":"2021-11-28T01:37:35.421000Z","spacegroup":20},{"id":"mp-1176425","created_at":"2022-09-04T14:46:25.063727Z","structure_string":"Mn8 O8 F8\n1.0\n6.268895 4.689735 0.000000\n-6.268895 4.689735 0.000000\n0.000000 0.007259 4.691520\nMn O F\n8 8 8\ndirect\n0.131670 0.131670 0.439997 Mn\n0.384697 0.886542 0.522185 Mn\n0.886542 0.384697 0.522185 Mn\n0.611960 0.611960 0.551060 Mn\n0.751656 0.985955 0.989303 Mn\n0.504991 0.238724 0.992853 Mn\n0.238724 0.504991 0.992853 Mn\n0.985955 0.751656 0.989303 Mn\n0.768324 0.768324 0.795404 O\n0.541188 0.026499 0.813843 O\n0.026499 0.541188 0.813843 O\n0.656886 0.393736 0.703033 O\n0.393736 0.656886 0.703033 O\n0.355723 0.100687 0.301094 O\n0.100687 0.355723 0.301094 O\n0.963520 0.963520 0.170117 O\n0.275334 0.275334 0.797823 F\n0.917292 0.143094 0.683008 F\n0.143094 0.917292 0.683008 F\n0.832728 0.598803 0.304967 F\n0.598803 0.832728 0.304967 F\n0.216871 0.741747 0.212974 F\n0.741747 0.216871 0.212974 F\n0.471377 0.471377 0.199078 F\n","nsites":24,"nelements":3,"elements":["Mn","O","F"],"chemical_system":"F-Mn-O","density":4.331008667840569,"density_atomic":0.08700182750774133,"volume":275.8562743738286,"volume_molar":6.92185547420157,"formula_full":"Mn8 O8 F8","formula_reduced":"MnOF","formula_anonymous":"ABC","energy":-183.93259862,"energy_per_atom":-7.663858275833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-161.39659862,"band_gap":0.1278000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":32.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:37:34.490000Z","spacegroup":8},{"id":"mp-2665","created_at":"2022-09-04T14:46:57.415825Z","structure_string":"Pr2 Ru4\n1.0\n0.000000 3.855283 3.855283\n3.855283 0.000000 3.855283\n3.855283 3.855283 0.000000\nPr Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.125000 0.625000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n","nsites":6,"nelements":2,"elements":["Pr","Ru"],"chemical_system":"Pr-Ru","density":9.941107181580719,"density_atomic":0.05235431297525109,"volume":114.60373862295391,"volume_molar":11.502664093494618,"formula_full":"Pr2 Ru4","formula_reduced":"PrRu2","formula_anonymous":"AB2","energy":-47.23968937,"energy_per_atom":-7.8732815616666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-47.23968937,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0037284,"is_theoretical":false,"updated_at":"2021-11-28T01:37:47.664000Z","spacegroup":227}]}