{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10210","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10208","results":[{"id":"mp-530","created_at":"2022-09-04T14:43:04.660299Z","structure_string":"Nd8 Sb6\n1.0\n-4.760300 4.760300 4.760300\n4.760300 -4.760300 4.760300\n4.760300 4.760300 -4.760300\nNd Sb\n8 6\ndirect\n0.141131 0.500000 0.000000 Nd\n0.500000 0.000000 0.641131 Nd\n0.358869 0.358869 0.358869 Nd\n0.000000 0.141131 0.500000 Nd\n0.858869 0.858869 0.858869 Nd\n0.000000 0.641131 0.500000 Nd\n0.641131 0.500000 0.000000 Nd\n0.500000 0.000000 0.141131 Nd\n0.875000 0.250000 0.125000 Sb\n0.125000 0.875000 0.250000 Sb\n0.375000 0.625000 0.750000 Sb\n0.250000 0.125000 0.875000 Sb\n0.750000 0.375000 0.625000 Sb\n0.625000 0.750000 0.375000 Sb\n","nsites":14,"nelements":2,"elements":["Nd","Sb"],"chemical_system":"Nd-Sb","density":7.252393433696106,"density_atomic":0.0324462921479245,"volume":431.48227650090803,"volume_molar":18.560335746669345,"formula_full":"Nd8 Sb6","formula_reduced":"Nd4Sb3","formula_anonymous":"A3B4","energy":-78.93814203,"energy_per_atom":-5.638438716428571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-77.78614203,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.6168159,"is_theoretical":false,"updated_at":"2021-11-28T01:36:03.085000Z","spacegroup":220},{"id":"mp-1084804","created_at":"2022-09-04T14:42:59.110813Z","structure_string":"Nd2 B4 C4\n1.0\n3.825984 0.000000 0.000000\n0.000000 3.825984 0.000000\n0.000000 0.000000 7.689798\nNd B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Nd\n0.000000 0.000000 0.250000 Nd\n0.216288 0.500000 0.000000 B\n0.783712 0.500000 0.000000 B\n0.500000 0.216288 0.500000 B\n0.500000 0.783712 0.500000 B\n0.500000 0.187015 0.000000 C\n0.500000 0.812985 0.000000 C\n0.812985 0.500000 0.500000 C\n0.187015 0.500000 0.500000 C\n","nsites":10,"nelements":3,"elements":["Nd","B","C"],"chemical_system":"B-C-Nd","density":5.602339665710056,"density_atomic":0.08883799929825165,"volume":112.56444403286784,"volume_molar":6.7787892653707225,"formula_full":"Nd2 B4 C4","formula_reduced":"Nd(BC)2","formula_anonymous":"AB2C2","energy":-75.91960148,"energy_per_atom":-7.591960148,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-75.91960148,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002985,"is_theoretical":false,"updated_at":"2021-11-28T01:36:03.584000Z","spacegroup":131},{"id":"mp-557070","created_at":"2022-09-04T14:42:59.123877Z","structure_string":"Ca4 Bi2 As2 O12\n1.0\n4.513005 -6.066137 0.000000\n4.513005 6.066137 0.000000\n0.000000 0.000000 5.607456\nCa Bi As O\n4 2 2 12\ndirect\n0.306028 0.092230 0.761962 Ca\n0.907770 0.693972 0.761962 Ca\n0.092230 0.306028 0.261962 Ca\n0.693972 0.907770 0.261962 Ca\n0.589188 0.410812 0.251893 Bi\n0.410812 0.589188 0.751893 Bi\n0.817741 0.182259 0.804652 As\n0.182259 0.817741 0.304652 As\n0.349663 0.343997 0.511796 O\n0.597950 0.088791 0.917992 O\n0.088791 0.597950 0.417992 O\n0.656003 0.650337 0.511796 O\n0.181833 0.818167 0.997212 O\n0.650337 0.656003 0.011796 O\n0.818167 0.181833 0.497212 O\n0.343997 0.349663 0.011796 O\n0.052983 0.947017 0.436741 O\n0.402050 0.911209 0.417992 O\n0.947017 0.052983 0.936741 O\n0.911209 0.402050 0.917992 O\n","nsites":20,"nelements":4,"elements":["Ca","Bi","As","O"],"chemical_system":"As-Bi-Ca-O","density":4.976389701137333,"density_atomic":0.06514125126771927,"volume":307.02511251746546,"volume_molar":9.244742222175075,"formula_full":"Ca4 Bi2 As2 O12","formula_reduced":"Ca2BiAsO6","formula_anonymous":"ABC2D6","energy":-135.32605952,"energy_per_atom":-6.766302976,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-127.08205952,"band_gap":3.2393,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.71e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:00.242000Z","spacegroup":36},{"id":"mp-559748","created_at":"2022-09-04T14:43:04.660841Z","structure_string":"Nd4 Ga4 Ge8 O28\n1.0\n6.670540 0.000000 0.000000\n0.000000 7.336981 0.000000\n0.000000 6.033564 11.556694\nNd Ga Ge O\n4 4 8 28\ndirect\n0.354058 0.238907 0.024795 Nd\n0.854058 0.761093 0.475205 Nd\n0.145942 0.238907 0.524795 Nd\n0.645942 0.761093 0.975205 Nd\n0.601301 0.785753 0.231943 Ga\n0.101301 0.214247 0.268057 Ga\n0.398699 0.214247 0.768057 Ga\n0.898699 0.785753 0.731943 Ga\n0.658101 0.213835 0.544117 Ge\n0.089273 0.701209 0.219760 Ge\n0.841899 0.213835 0.044117 Ge\n0.158101 0.786165 0.955883 Ge\n0.341899 0.786165 0.455883 Ge\n0.910727 0.298791 0.780240 Ge\n0.589273 0.298791 0.280240 Ge\n0.410727 0.701209 0.719760 Ge\n0.174072 0.591241 0.480584 O\n0.624827 0.567726 0.193872 O\n0.948513 0.791941 0.872003 O\n0.109148 0.219253 0.720595 O\n0.890852 0.780747 0.279405 O\n0.051487 0.208059 0.127997 O\n0.812786 0.152948 0.314583 O\n0.687214 0.152948 0.814583 O\n0.825928 0.408759 0.519416 O\n0.337635 0.991225 0.920650 O\n0.448513 0.208059 0.627997 O\n0.609148 0.780747 0.779405 O\n0.162365 0.991225 0.420650 O\n0.875173 0.567726 0.693872 O\n0.375173 0.432274 0.806128 O\n0.124827 0.432274 0.306128 O\n0.187214 0.847052 0.685417 O\n0.501632 0.251364 0.423452 O\n0.837635 0.008775 0.579350 O\n0.662365 0.008775 0.079350 O\n0.498368 0.748636 0.576548 O\n0.674072 0.408759 0.019416 O\n0.001632 0.748636 0.076548 O\n0.390852 0.219253 0.220595 O\n0.551487 0.791941 0.372003 O\n0.325928 0.591241 0.980584 O\n0.312786 0.847052 0.185417 O\n0.998368 0.251364 0.923452 O\n","nsites":44,"nelements":4,"elements":["Nd","Ga","Ge","O"],"chemical_system":"Ga-Ge-Nd-O","density":5.534010414334087,"density_atomic":0.07779302781791607,"volume":565.6033867583518,"volume_molar":7.741234566798897,"formula_full":"Nd4 Ga4 Ge8 O28","formula_reduced":"NdGaGe2O7","formula_anonymous":"ABC2D7","energy":-320.75288889,"energy_per_atom":-7.2898383838636365,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-301.51688889,"band_gap":3.0692,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014865,"is_theoretical":false,"updated_at":"2021-11-28T01:36:00.803000Z","spacegroup":14},{"id":"mp-1204533","created_at":"2022-09-04T14:43:00.443139Z","structure_string":"Mg45 Si32 H58 O138\n1.0\n-0.004937 0.000000 -7.376995\n-0.000000 -9.341839 0.000000\n-41.203040 4.670920 0.991632\nMg Si H O\n45 32 58 138\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.334821 0.000000 Mg\n0.500000 0.665179 1.000000 Mg\n0.460032 0.466876 0.933753 Mg\n0.539968 0.533124 0.066247 Mg\n0.460276 0.132185 0.932701 Mg\n0.460276 0.800516 0.932701 Mg\n0.539724 0.867815 0.067299 Mg\n0.539724 0.199484 0.067299 Mg\n0.430495 0.933361 0.866723 Mg\n0.569505 0.066639 0.133277 Mg\n0.427667 0.268311 0.866742 Mg\n0.427667 0.598431 0.866742 Mg\n0.572333 0.731689 0.133258 Mg\n0.572333 0.401569 0.133258 Mg\n0.412704 0.400344 0.800689 Mg\n0.587296 0.599656 0.199311 Mg\n0.414938 0.066249 0.800177 Mg\n0.414938 0.733928 0.800177 Mg\n0.585062 0.933751 0.199823 Mg\n0.585062 0.266072 0.199823 Mg\n0.409757 0.867181 0.734361 Mg\n0.590243 0.132819 0.265639 Mg\n0.409311 0.201430 0.733714 Mg\n0.409311 0.532284 0.733714 Mg\n0.590689 0.798570 0.266286 Mg\n0.590689 0.467716 0.266286 Mg\n0.412323 0.333820 0.667641 Mg\n0.587677 0.666180 0.332359 Mg\n0.415606 0.999332 0.667301 Mg\n0.415606 0.667969 0.667301 Mg\n0.584394 0.000668 0.332699 Mg\n0.584394 0.332031 0.332699 Mg\n0.430782 0.800495 0.600991 Mg\n0.569218 0.199505 0.399009 Mg\n0.437204 0.134244 0.600651 Mg\n0.437204 0.466407 0.600651 Mg\n0.562796 0.865756 0.399349 Mg\n0.562796 0.533593 0.399349 Mg\n0.475962 0.267139 0.534277 Mg\n0.524038 0.732861 0.465723 Mg\n0.469097 0.932657 0.533449 Mg\n0.469097 0.600792 0.533449 Mg\n0.530903 0.067343 0.466551 Mg\n0.530903 0.399208 0.466551 Mg\n0.867696 0.149087 0.970009 Si\n0.867696 0.820921 0.970009 Si\n0.132304 0.850913 0.029991 Si\n0.132304 0.179079 0.029991 Si\n0.824967 0.288679 0.906787 Si\n0.824967 0.618108 0.906787 Si\n0.175033 0.711321 0.093213 Si\n0.175033 0.381892 0.093213 Si\n0.802751 0.086973 0.843054 Si\n0.802751 0.756081 0.843054 Si\n0.197249 0.913027 0.156946 Si\n0.197249 0.243919 0.156946 Si\n0.791738 0.224198 0.778997 Si\n0.791738 0.554799 0.778997 Si\n0.208262 0.775802 0.221003 Si\n0.208262 0.445201 0.221003 Si\n0.790347 0.023276 0.714861 Si\n0.790347 0.691584 0.714861 Si\n0.209653 0.976724 0.285139 Si\n0.209653 0.308416 0.285139 Si\n0.798382 0.160457 0.650933 Si\n0.798382 0.490476 0.650933 Si\n0.201618 0.839543 0.349067 Si\n0.201618 0.509524 0.349067 Si\n0.818681 0.957728 0.587508 Si\n0.818681 0.629779 0.587508 Si\n0.181319 0.042272 0.412492 Si\n0.181319 0.370221 0.412492 Si\n0.866461 0.095856 0.524409 Si\n0.866461 0.428553 0.524409 Si\n0.133539 0.904144 0.475591 Si\n0.133539 0.571447 0.475591 Si\n0.761880 0.488218 0.976436 H\n0.238120 0.511782 0.023564 H\n0.729403 0.954117 0.908233 H\n0.270597 0.045884 0.091767 H\n0.703853 0.422335 0.844669 H\n0.296147 0.577665 0.155331 H\n0.695756 0.889461 0.778922 H\n0.304244 0.110539 0.221078 H\n0.691669 0.356534 0.713069 H\n0.308331 0.643466 0.286931 H\n0.701802 0.824475 0.648949 H\n0.298198 0.175525 0.351051 H\n0.729462 0.291937 0.583873 H\n0.270538 0.708063 0.416127 H\n0.749694 0.757171 0.514343 H\n0.250306 0.242829 0.485657 H\n0.213886 0.978988 0.957977 H\n0.786114 0.021012 0.042023 H\n0.213489 0.305806 0.957890 H\n0.213489 0.652085 0.957890 H\n0.786511 0.694194 0.042110 H\n0.786511 0.347915 0.042110 H\n0.174339 0.446574 0.893148 H\n0.825661 0.553426 0.106852 H\n0.175233 0.114433 0.889507 H\n0.175233 0.775075 0.889507 H\n0.824767 0.885567 0.110493 H\n0.824767 0.224925 0.110493 H\n0.155774 0.911944 0.823889 H\n0.844226 0.088056 0.176111 H\n0.154999 0.237480 0.822698 H\n0.154999 0.585218 0.822698 H\n0.845001 0.762520 0.177302 H\n0.845001 0.414782 0.177302 H\n0.147113 0.378695 0.757390 H\n0.852887 0.621305 0.242610 H\n0.146995 0.051651 0.755536 H\n0.146995 0.703885 0.755536 H\n0.853005 0.948349 0.244464 H\n0.853005 0.296115 0.244464 H\n0.150053 0.845201 0.690403 H\n0.849947 0.154799 0.309597 H\n0.148464 0.169076 0.688444 H\n0.148464 0.519368 0.688444 H\n0.851536 0.830924 0.311556 H\n0.851536 0.480632 0.311556 H\n0.165536 0.310466 0.620932 H\n0.834464 0.689534 0.379068 H\n0.163808 0.985913 0.621370 H\n0.163808 0.635457 0.621370 H\n0.836192 0.014087 0.378630 H\n0.836192 0.364543 0.378630 H\n0.192627 0.776776 0.553553 H\n0.807373 0.223224 0.446447 H\n0.201898 0.104192 0.552839 H\n0.201898 0.448647 0.552839 H\n0.798102 0.895808 0.447161 H\n0.798102 0.551353 0.447161 H\n0.652613 0.155227 0.976715 O\n0.652613 0.821488 0.976715 O\n0.347387 0.844773 0.023285 O\n0.347387 0.178512 0.023285 O\n0.607434 0.287741 0.909231 O\n0.607434 0.621490 0.909231 O\n0.392566 0.712259 0.090769 O\n0.392566 0.378510 0.090769 O\n0.584683 0.088269 0.843986 O\n0.584683 0.755717 0.843986 O\n0.415317 0.911731 0.156014 O\n0.415317 0.244283 0.156014 O\n0.573427 0.223958 0.778578 O\n0.573427 0.554621 0.778578 O\n0.426573 0.776042 0.221422 O\n0.426573 0.445379 0.221422 O\n0.572085 0.023280 0.712964 O\n0.572085 0.689684 0.712964 O\n0.427915 0.976720 0.287036 O\n0.427915 0.310316 0.287036 O\n0.580414 0.158980 0.647565 O\n0.580414 0.488585 0.647565 O\n0.419586 0.841020 0.352435 O\n0.419586 0.511415 0.352435 O\n0.601747 0.954735 0.582028 O\n0.601747 0.627293 0.582028 O\n0.398253 0.045265 0.417971 O\n0.398253 0.372707 0.417971 O\n0.652135 0.084082 0.515054 O\n0.652135 0.430972 0.515054 O\n0.347865 0.915918 0.484946 O\n0.347865 0.569028 0.484946 O\n0.936283 0.980508 0.961016 O\n0.063717 0.019492 0.038984 O\n0.905006 0.451231 0.902463 O\n0.094994 0.548769 0.097537 O\n0.884676 0.920209 0.840419 O\n0.115324 0.079791 0.159581 O\n0.875465 0.388498 0.776995 O\n0.124535 0.611502 0.223005 O\n0.872938 0.856609 0.713218 O\n0.127062 0.143391 0.286782 O\n0.882454 0.324719 0.649438 O\n0.117546 0.675281 0.350562 O\n0.904061 0.793360 0.586719 O\n0.095939 0.206640 0.413281 O\n0.938516 0.263134 0.526269 O\n0.061484 0.736866 0.473731 O\n1.000000 0.221729 1.000000 O\n0.000000 0.778271 0.000000 O\n0.925156 0.237331 0.939453 O\n0.925156 0.702122 0.939453 O\n0.074844 0.762669 0.060547 O\n0.074844 0.297878 0.060547 O\n0.897171 0.177659 0.875788 O\n0.897171 0.698129 0.875788 O\n0.102829 0.822341 0.124212 O\n0.102829 0.301871 0.124212 O\n0.880317 0.164000 0.811996 O\n0.880317 0.647996 0.811996 O\n0.119683 0.836000 0.188004 O\n0.119683 0.352004 0.188004 O\n0.873818 0.115719 0.748365 O\n0.873818 0.632646 0.748365 O\n0.126182 0.884281 0.251635 O\n0.126182 0.367354 0.251635 O\n0.877037 0.102518 0.684862 O\n0.877037 0.582345 0.684862 O\n0.122963 0.897482 0.315138 O\n0.122963 0.417655 0.315138 O\n0.889109 0.049568 0.621892 O\n0.889109 0.572324 0.621892 O\n0.110891 0.950432 0.378108 O\n0.110891 0.427676 0.378108 O\n0.917872 0.039835 0.559716 O\n0.917872 0.519881 0.559716 O\n0.082128 0.960165 0.440284 O\n0.082128 0.480119 0.440284 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.630960 0.487830 0.975660 O\n0.369040 0.512170 0.024340 O\n0.598706 0.954805 0.909611 O\n0.401294 0.045195 0.090389 O\n0.572613 0.422026 0.844052 O\n0.427387 0.577974 0.155948 O\n0.564471 0.889187 0.778375 O\n0.435529 0.110813 0.221625 O\n0.560384 0.356291 0.712583 O\n0.439616 0.643709 0.287417 O\n0.570796 0.823455 0.646910 O\n0.429204 0.176545 0.353090 O\n0.598978 0.290413 0.580827 O\n0.401022 0.709587 0.419173 O\n0.618413 0.756887 0.513775 O\n0.381587 0.243113 0.486225 O\n0.345885 0.978956 0.957912 O\n0.654115 0.021044 0.042088 O\n0.344738 0.309783 0.957474 O\n0.344738 0.647691 0.957474 O\n0.655262 0.690217 0.042526 O\n0.655262 0.352309 0.042526 O\n0.305503 0.445493 0.890985 O\n0.694496 0.554507 0.109015 O\n0.306810 0.111533 0.890092 O\n0.306810 0.778558 0.890092 O\n0.693190 0.888467 0.109908 O\n0.693190 0.221442 0.109908 O\n0.287297 0.911492 0.822983 O\n0.712703 0.088508 0.177017 O\n0.286429 0.244081 0.823030 O\n0.286429 0.578950 0.823030 O\n0.713571 0.755919 0.176970 O\n0.713571 0.421050 0.176970 O\n0.278342 0.378051 0.756102 O\n0.721657 0.621949 0.243898 O\n0.278595 0.045631 0.755844 O\n0.278595 0.710212 0.755844 O\n0.721405 0.954369 0.244156 O\n0.721405 0.289788 0.244156 O\n0.281188 0.844501 0.689003 O\n0.718812 0.155499 0.310997 O\n0.279939 0.176344 0.688614 O\n0.279939 0.512270 0.688614 O\n0.720061 0.823656 0.311386 O\n0.720061 0.487730 0.311386 O\n0.296927 0.310479 0.620957 O\n0.703073 0.689521 0.379043 O\n0.295261 0.978840 0.621191 O\n0.295261 0.642351 0.621191 O\n0.704739 0.021160 0.378809 O\n0.704739 0.357649 0.378809 O\n0.323673 0.776494 0.552987 O\n0.676327 0.223506 0.447013 O\n0.333190 0.109631 0.553344 O\n0.333190 0.443713 0.553344 O\n0.666810 0.890369 0.446656 O\n0.666810 0.556287 0.446656 O\n","nsites":273,"nelements":4,"elements":["Mg","Si","H","O"],"chemical_system":"H-Mg-O-Si","density":2.490532246193378,"density_atomic":0.09614230383977675,"volume":2839.5408586729986,"volume_molar":6.263778294761929,"formula_full":"Mg45 Si32 H58 O138","formula_reduced":"Mg45Si32(H29O69)2","formula_anonymous":"A32B45C58D138","energy":-1841.22213776,"energy_per_atom":-6.744403435018315,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1746.4161377600003,"band_gap":4.3201,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006439,"is_theoretical":false,"updated_at":"2021-11-28T01:36:08.847000Z","spacegroup":12},{"id":"mp-21203","created_at":"2022-09-04T14:42:59.134631Z","structure_string":"Tb2 Co2 Si2\n1.0\n3.989583 0.000000 0.000000\n0.000000 3.989583 0.000000\n0.000000 0.000000 6.665859\nTb Co Si\n2 2 2\ndirect\n0.500000 0.000000 0.682731 Tb\n0.000000 0.500000 0.317269 Tb\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.815266 Si\n0.500000 0.000000 0.184734 Si\n","nsites":6,"nelements":3,"elements":["Tb","Co","Si"],"chemical_system":"Co-Si-Tb","density":7.6984673528825285,"density_atomic":0.0565509777453786,"volume":106.09896131265963,"volume_molar":10.64904799191051,"formula_full":"Tb2 Co2 Si2","formula_reduced":"TbCoSi","formula_anonymous":"ABC","energy":-38.64600185,"energy_per_atom":-6.441000308333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.78800185,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4669201,"is_theoretical":false,"updated_at":"2021-11-28T01:36:00.286000Z","spacegroup":129},{"id":"mp-31289","created_at":"2022-09-04T14:43:00.112848Z","structure_string":"Bi20 N4 O40\n1.0\n23.506225 0.000000 0.000000\n0.000000 5.687211 0.000000\n0.000000 2.713568 8.358981\nBi N O\n20 4 40\ndirect\n0.798471 0.790731 0.005071 Bi\n0.298471 0.709269 0.994929 Bi\n0.201529 0.209269 0.994929 Bi\n0.701529 0.290731 0.005071 Bi\n0.687812 0.545907 0.353202 Bi\n0.187812 0.954093 0.646798 Bi\n0.312188 0.454093 0.646798 Bi\n0.812188 0.045907 0.353202 Bi\n0.691412 0.967667 0.654560 Bi\n0.191412 0.532333 0.345440 Bi\n0.308588 0.032333 0.345440 Bi\n0.808588 0.467667 0.654560 Bi\n0.938328 0.598718 0.305992 Bi\n0.438328 0.901282 0.694008 Bi\n0.061672 0.401282 0.694008 Bi\n0.561672 0.098718 0.305992 Bi\n0.938176 0.967059 0.634547 Bi\n0.438176 0.532941 0.365453 Bi\n0.061824 0.032941 0.365453 Bi\n0.561824 0.467059 0.634547 Bi\n0.573460 0.809100 0.997769 N\n0.926540 0.309100 0.997769 N\n0.426540 0.190900 0.002231 N\n0.073460 0.690900 0.002231 N\n0.254610 0.763490 0.514118 O\n0.085034 0.690021 0.144211 O\n0.414966 0.190021 0.144211 O\n0.914966 0.309979 0.855789 O\n0.609051 0.905716 0.071828 O\n0.109051 0.594284 0.928172 O\n0.390949 0.094284 0.928172 O\n0.890949 0.405716 0.071828 O\n0.527854 0.717220 0.064290 O\n0.972146 0.217220 0.064290 O\n0.472146 0.282780 0.935710 O\n0.027854 0.782780 0.935710 O\n0.738170 0.064049 0.840068 O\n0.238170 0.435951 0.159932 O\n0.261830 0.935951 0.159932 O\n0.761830 0.564049 0.840068 O\n0.754610 0.736510 0.485882 O\n0.585034 0.809979 0.855789 O\n0.245390 0.263490 0.514118 O\n0.745390 0.236510 0.485882 O\n0.600812 0.800278 0.485734 O\n0.100812 0.699722 0.514266 O\n0.399188 0.199722 0.514266 O\n0.899188 0.300278 0.485734 O\n0.753847 0.999839 0.150833 O\n0.253847 0.500161 0.849167 O\n0.246153 0.000161 0.849167 O\n0.746153 0.499839 0.150833 O\n0.972973 0.806706 0.460587 O\n0.354262 0.676557 0.398061 O\n0.145738 0.176557 0.398061 O\n0.645738 0.323443 0.601939 O\n0.640170 0.276243 0.248849 O\n0.140170 0.223757 0.751151 O\n0.359830 0.723757 0.751151 O\n0.859830 0.776243 0.248849 O\n0.527027 0.306706 0.460587 O\n0.027027 0.193294 0.539413 O\n0.472973 0.693294 0.539413 O\n0.854262 0.823443 0.601939 O\n","nsites":64,"nelements":3,"elements":["Bi","N","O"],"chemical_system":"Bi-N-O","density":7.245069563077591,"density_atomic":0.05727227118610578,"volume":1117.469216333896,"volume_molar":10.514932680827519,"formula_full":"Bi20 N4 O40","formula_reduced":"Bi5NO10","formula_anonymous":"AB5C10","energy":-405.00823809,"energy_per_atom":-6.32825372015625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-377.52823809,"band_gap":2.6161,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000123,"is_theoretical":false,"updated_at":"2021-11-28T01:36:03.563000Z","spacegroup":14},{"id":"mp-568348","created_at":"2022-09-04T14:43:05.516216Z","structure_string":"P84\n1.0\n9.260506 0.000000 0.000000\n0.000000 9.290484 0.000000\n0.000000 5.950707 23.366553\nP\n84\ndirect\n0.392435 0.044641 0.419902 P\n0.406288 0.251112 0.449492 P\n0.798587 0.297630 0.821487 P\n0.163196 0.998024 0.053026 P\n0.642474 0.482829 0.036716 P\n0.140312 0.791830 0.418910 P\n0.785103 0.075630 0.117705 P\n0.322549 0.788404 0.831157 P\n0.385897 0.855602 0.173614 P\n0.099939 0.140652 0.174799 P\n0.635538 0.687959 0.068136 P\n0.964657 0.827710 0.618809 P\n0.948287 0.045317 0.321522 P\n0.798587 0.702370 0.678513 P\n0.450749 0.562094 0.332123 P\n0.317364 0.052371 0.203643 P\n0.140312 0.208170 0.081090 P\n0.900061 0.859348 0.825201 P\n0.642474 0.517171 0.463284 P\n0.357526 0.482829 0.536716 P\n0.035343 0.172290 0.381191 P\n0.866829 0.539498 0.429935 P\n0.964657 0.172290 0.881191 P\n0.513296 0.313194 0.104244 P\n0.051713 0.045317 0.821522 P\n0.719600 0.422451 0.882584 P\n0.051713 0.954683 0.678478 P\n0.549251 0.562094 0.832123 P\n0.607565 0.955359 0.580098 P\n0.614103 0.855602 0.673614 P\n0.406288 0.748888 0.050508 P\n0.133171 0.539498 0.929935 P\n0.549251 0.437906 0.667877 P\n0.280400 0.422451 0.382584 P\n0.035343 0.827710 0.118809 P\n0.644763 0.584786 0.162581 P\n0.355237 0.415214 0.837419 P\n0.866829 0.460502 0.070065 P\n0.133171 0.460502 0.570065 P\n0.820704 0.590591 0.336043 P\n0.607565 0.044641 0.919902 P\n0.163196 0.001976 0.446974 P\n0.682636 0.947629 0.796357 P\n0.179296 0.590591 0.836043 P\n0.836804 0.998024 0.553026 P\n0.355237 0.584786 0.662581 P\n0.635538 0.312041 0.431864 P\n0.593712 0.251112 0.949492 P\n0.322549 0.211596 0.668843 P\n0.593712 0.748888 0.550508 P\n0.785103 0.924370 0.382295 P\n0.214897 0.924370 0.882295 P\n0.201413 0.297630 0.321487 P\n0.677451 0.211596 0.168843 P\n0.357526 0.517171 0.963284 P\n0.317364 0.947629 0.296357 P\n0.513296 0.686806 0.395756 P\n0.214897 0.075630 0.617705 P\n0.644763 0.415214 0.337419 P\n0.719600 0.577549 0.617416 P\n0.900061 0.140652 0.674799 P\n0.280400 0.577549 0.117416 P\n0.450749 0.437906 0.167877 P\n0.085117 0.755384 0.948705 P\n0.364462 0.687959 0.568136 P\n0.682636 0.052371 0.703643 P\n0.677451 0.788404 0.331157 P\n0.385897 0.144398 0.326386 P\n0.914883 0.755384 0.448705 P\n0.364462 0.312041 0.931864 P\n0.099939 0.859348 0.325201 P\n0.820704 0.409409 0.163957 P\n0.859688 0.208170 0.581090 P\n0.486704 0.313194 0.604244 P\n0.486704 0.686806 0.895756 P\n0.914883 0.244616 0.051295 P\n0.859688 0.791830 0.918910 P\n0.179296 0.409409 0.663957 P\n0.836804 0.001976 0.946974 P\n0.085117 0.244616 0.551295 P\n0.614103 0.144398 0.826386 P\n0.948287 0.954683 0.178478 P\n0.201413 0.702370 0.178513 P\n0.392435 0.955359 0.080098 P\n","nsites":84,"nelements":1,"elements":["P"],"chemical_system":"P","density":2.1490901450835844,"density_atomic":0.0417841506113939,"volume":2010.3316394110088,"volume_molar":14.412500127160309,"formula_full":"P84","formula_reduced":"P","formula_anonymous":"A","energy":-454.32817717,"energy_per_atom":-5.408668775833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-454.32817717,"band_gap":1.8454,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017309,"is_theoretical":false,"updated_at":"2021-11-28T01:35:58.644000Z","spacegroup":13},{"id":"mp-3904","created_at":"2022-09-04T14:43:07.002133Z","structure_string":"Mg4 Ge2 O8\n1.0\n0.000000 4.174967 4.174967\n4.174967 0.000000 4.174967\n4.174967 4.174967 0.000000\nMg Ge O\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.625000 0.125000 0.625000 Mg\n0.250000 0.250000 0.250000 Ge\n0.000000 0.000000 0.000000 Ge\n0.374831 0.374831 0.875508 O\n0.875169 0.374492 0.875169 O\n0.875169 0.875169 0.875169 O\n0.374492 0.875169 0.875169 O\n0.875508 0.374831 0.374831 O\n0.374831 0.875508 0.374831 O\n0.875169 0.875169 0.374492 O\n0.374831 0.374831 0.374831 O\n","nsites":14,"nelements":3,"elements":["Mg","Ge","O"],"chemical_system":"Ge-Mg-O","density":4.22710023760342,"density_atomic":0.09619198765539767,"volume":145.54226751352934,"volume_molar":6.260543010686064,"formula_full":"Mg4 Ge2 O8","formula_reduced":"Mg2GeO4","formula_anonymous":"AB2C4","energy":-93.43639516,"energy_per_atom":-6.674028225714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.94039516,"band_gap":3.0734000000000004,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":5.66e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:55.776000Z","spacegroup":227},{"id":"mp-865024","created_at":"2022-09-04T14:43:05.534359Z","structure_string":"Mn4 P8 H8 O28\n1.0\n-7.214408 -0.000050 -0.038430\n0.000056 7.932252 -0.000105\n1.805773 0.000137 -9.382768\nMn P H O\n4 8 8 28\ndirect\n0.500333 0.500369 0.000254 Mn\n0.000498 0.999644 0.500078 Mn\n0.999985 0.999914 0.999976 Mn\n0.499918 0.500040 0.499865 Mn\n0.667918 0.122251 0.186669 P\n0.167910 0.622215 0.186635 P\n0.332122 0.122222 0.313311 P\n0.832074 0.622141 0.313297 P\n0.667977 0.877783 0.686721 P\n0.167885 0.377766 0.686641 P\n0.332088 0.877833 0.813311 P\n0.832064 0.377779 0.813334 P\n0.703738 0.796397 0.144082 H\n0.203711 0.296308 0.144089 H\n0.296261 0.796309 0.355912 H\n0.796285 0.296263 0.355900 H\n0.703750 0.203687 0.644105 H\n0.203772 0.703614 0.644091 H\n0.296229 0.203726 0.855888 H\n0.796205 0.703636 0.855966 H\n0.499988 0.030093 0.249987 O\n0.000014 0.530087 0.249994 O\n0.499981 0.969903 0.749976 O\n0.999970 0.469903 0.749989 O\n0.594646 0.274734 0.102242 O\n0.094679 0.774754 0.102289 O\n0.405284 0.274752 0.397689 O\n0.905263 0.774617 0.397744 O\n0.594712 0.725321 0.602257 O\n0.094639 0.225296 0.602202 O\n0.405238 0.725275 0.897666 O\n0.905300 0.225287 0.897741 O\n0.754783 0.981810 0.111954 O\n0.254787 0.481829 0.111906 O\n0.245244 0.981802 0.388054 O\n0.745114 0.481702 0.387902 O\n0.754875 0.018207 0.612025 O\n0.254749 0.518214 0.611912 O\n0.245160 0.018238 0.887994 O\n0.745205 0.518220 0.888052 O\n0.183097 0.174209 0.174602 O\n0.683113 0.674239 0.174564 O\n0.816819 0.174119 0.325468 O\n0.316851 0.674193 0.325415 O\n0.183116 0.825771 0.674566 O\n0.683121 0.325810 0.674582 O\n0.816726 0.825875 0.825673 O\n0.316794 0.325848 0.825428 O\n","nsites":48,"nelements":4,"elements":["Mn","P","H","O"],"chemical_system":"H-Mn-O-P","density":2.853347481049897,"density_atomic":0.08930341222391305,"volume":537.4934597084398,"volume_molar":6.74346098321586,"formula_full":"Mn4 P8 H8 O28","formula_reduced":"MnP2H2O7","formula_anonymous":"AB2C2D7","energy":-355.36893525,"energy_per_atom":-7.403519484375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-329.46093525,"band_gap":3.8366,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":4.36e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:57.096000Z","spacegroup":15},{"id":"mp-1189942","created_at":"2022-09-04T14:42:59.146427Z","structure_string":"Li4 H4 Se2 O10\n1.0\n0.000000 -5.106908 0.000000\n-5.442458 0.000000 1.679802\n-0.055846 0.000000 -8.574411\nLi H Se O\n4 4 2 10\ndirect\n0.006340 0.688081 0.008446 Li\n0.506340 0.311919 0.991554 Li\n0.995567 0.449567 0.606372 Li\n0.495567 0.550433 0.393628 Li\n0.885348 0.053387 0.675401 H\n0.385348 0.946613 0.324599 H\n0.921448 0.005429 0.489130 H\n0.421448 0.994571 0.510870 H\n0.506198 0.716236 0.791700 Se\n0.006198 0.283764 0.208300 Se\n0.585141 0.008873 0.815697 O\n0.085141 0.991127 0.184303 O\n0.622888 0.549232 0.611560 O\n0.122888 0.450768 0.388440 O\n0.638512 0.614081 0.938444 O\n0.138512 0.385919 0.061556 O\n0.181376 0.675067 0.795065 O\n0.681376 0.324933 0.204935 O\n0.996942 0.097474 0.593998 O\n0.496942 0.902526 0.406002 O\n","nsites":20,"nelements":4,"elements":["Li","H","Se","O"],"chemical_system":"H-Li-O-Se","density":2.431796716704811,"density_atomic":0.08375300782433458,"volume":238.79739390313534,"volume_molar":7.1903575960292345,"formula_full":"Li4 H4 Se2 O10","formula_reduced":"Li2H2SeO5","formula_anonymous":"AB2C2D5","energy":-110.93640536,"energy_per_atom":-5.546820267999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-104.06640536,"band_gap":4.007,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.001092,"is_theoretical":false,"updated_at":"2021-11-28T01:36:00.708000Z","spacegroup":4},{"id":"mp-1009129","created_at":"2022-09-04T14:43:05.535841Z","structure_string":"Mg1 O1\n1.0\n1.469010 -2.544401 0.000000\n1.469010 2.544401 0.000000\n0.000000 0.000000 2.679680\nMg O\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.500000 O\n","nsites":2,"nelements":2,"elements":["Mg","O"],"chemical_system":"Mg-O","density":3.34101416919779,"density_atomic":0.09984050185595919,"volume":20.031950589405273,"volume_molar":6.031761307338177,"formula_full":"Mg1 O1","formula_reduced":"MgO","formula_anonymous":"AB","energy":-11.98005565,"energy_per_atom":-5.990027825,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.29305565,"band_gap":3.0483,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7.81e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:13.328000Z","spacegroup":187}]}