{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=102","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=100","results":[{"id":"mp-558968","created_at":"2022-09-04T14:41:50.062482Z","structure_string":"Mn8 P8 C48 S4 O32 F48\n1.0\n8.812323 0.000000 0.000000\n0.000000 12.617871 0.000000\n0.000000 0.000000 21.550448\nMn P C S O F\n8 8 48 4 32 48\ndirect\n0.724724 0.027162 0.406729 Mn\n0.241216 0.842536 0.658500 Mn\n0.275276 0.527162 0.593271 Mn\n0.775276 0.027162 0.906729 Mn\n0.741216 0.342536 0.841500 Mn\n0.758784 0.342536 0.341500 Mn\n0.224724 0.527162 0.093271 Mn\n0.258784 0.842536 0.158500 Mn\n0.744390 0.167107 0.977118 P\n0.762669 0.154869 0.323999 P\n0.737331 0.154869 0.823999 P\n0.755610 0.167107 0.477118 P\n0.237331 0.654869 0.676001 P\n0.244390 0.667107 0.522882 P\n0.262669 0.654869 0.176001 P\n0.255610 0.667107 0.022882 P\n0.557025 0.117738 0.779339 C\n0.952965 0.339564 0.834983 C\n0.452965 0.839564 0.665017 C\n0.804299 0.931766 0.970274 C\n0.695701 0.931766 0.470274 C\n0.300393 0.417395 0.649177 C\n0.750568 0.486366 0.355029 C\n0.442975 0.617738 0.220661 C\n0.942975 0.117738 0.279339 C\n0.374769 0.622721 0.742800 C\n0.625231 0.122721 0.257200 C\n0.210008 0.871477 0.740878 C\n0.966269 0.347322 0.360391 C\n0.869946 0.156323 0.050199 C\n0.199607 0.417395 0.149177 C\n0.516085 0.056800 0.405764 C\n0.547035 0.339564 0.334983 C\n0.125231 0.622721 0.242800 C\n0.369946 0.656323 0.449801 C\n0.699607 0.917395 0.350823 C\n0.551857 0.161753 0.019695 C\n0.130054 0.656323 0.949801 C\n0.249432 0.986366 0.644971 C\n0.051857 0.661753 0.480305 C\n0.195701 0.431766 0.029726 C\n0.033731 0.847322 0.639609 C\n0.431800 0.495090 0.091971 C\n0.568200 0.995090 0.908029 C\n0.057025 0.617738 0.720661 C\n0.710008 0.371477 0.759122 C\n0.800393 0.917395 0.850823 C\n0.448143 0.661753 0.980305 C\n0.016085 0.556800 0.094236 C\n0.250568 0.986366 0.144971 C\n0.630054 0.156323 0.550199 C\n0.983915 0.056800 0.905764 C\n0.304299 0.431766 0.529726 C\n0.749432 0.486366 0.855029 C\n0.466269 0.847322 0.139609 C\n0.047035 0.839564 0.165017 C\n0.948143 0.161753 0.519695 C\n0.874769 0.122721 0.757200 C\n0.533731 0.347322 0.860391 C\n0.789992 0.371477 0.259122 C\n0.483915 0.556800 0.594236 C\n0.289992 0.871477 0.240878 C\n0.068200 0.495090 0.591971 C\n0.931800 0.995090 0.408029 C\n0.722507 0.320406 0.452534 S\n0.777493 0.320406 0.952534 S\n0.222507 0.820406 0.047466 S\n0.277493 0.820406 0.547466 S\n0.416319 0.341634 0.332655 O\n0.583681 0.841634 0.667345 O\n0.311824 0.896048 0.291875 O\n0.613106 0.570842 0.593468 O\n0.556735 0.468070 0.090834 O\n0.908555 0.857699 0.625329 O\n0.916319 0.841634 0.167345 O\n0.188176 0.896048 0.791875 O\n0.811824 0.396048 0.208125 O\n0.091445 0.357699 0.374671 O\n0.443265 0.968070 0.909166 O\n0.186346 0.344274 0.180919 O\n0.753429 0.577511 0.860744 O\n0.246571 0.077511 0.139256 O\n0.822408 0.867741 0.007878 O\n0.083681 0.341634 0.832655 O\n0.113106 0.070842 0.906532 O\n0.177592 0.367741 0.992122 O\n0.813654 0.844274 0.819081 O\n0.886894 0.570842 0.093468 O\n0.056735 0.968070 0.409166 O\n0.313654 0.344274 0.680919 O\n0.943265 0.468070 0.590834 O\n0.322408 0.367741 0.492122 O\n0.386894 0.070842 0.406532 O\n0.677592 0.867741 0.507878 O\n0.688176 0.396048 0.708125 O\n0.746571 0.577511 0.360744 O\n0.408555 0.357699 0.874671 O\n0.686346 0.844274 0.319081 O\n0.591445 0.857699 0.125329 O\n0.253429 0.077511 0.639256 O\n0.483418 0.139428 0.532816 F\n0.983418 0.639428 0.967184 F\n0.020422 0.123364 0.779095 F\n0.479578 0.123364 0.279095 F\n0.458113 0.729911 0.931774 F\n0.044275 0.511286 0.731836 F\n0.367108 0.745217 0.414504 F\n0.432749 0.146075 0.813319 F\n0.440091 0.187231 0.978666 F\n0.059909 0.187231 0.478666 F\n0.369279 0.694481 0.789933 F\n0.046230 0.667185 0.776600 F\n0.172869 0.573419 0.913204 F\n0.041887 0.729911 0.431774 F\n0.630721 0.194481 0.210067 F\n0.850825 0.025494 0.731214 F\n0.327131 0.573419 0.413204 F\n0.149175 0.525494 0.268786 F\n0.953770 0.167185 0.223400 F\n0.520422 0.623364 0.720905 F\n0.940091 0.687231 0.521334 F\n0.632892 0.245217 0.585496 F\n0.021823 0.562386 0.458376 F\n0.559909 0.687231 0.021334 F\n0.955725 0.011286 0.268164 F\n0.521823 0.062386 0.041624 F\n0.867108 0.245217 0.085496 F\n0.516582 0.639428 0.467184 F\n0.478177 0.562386 0.958376 F\n0.649175 0.025494 0.231214 F\n0.978177 0.062386 0.541624 F\n0.869279 0.194481 0.710067 F\n0.453770 0.667185 0.276600 F\n0.827131 0.073419 0.086796 F\n0.672869 0.073419 0.586796 F\n0.541887 0.229911 0.068226 F\n0.979578 0.623364 0.220905 F\n0.130721 0.694481 0.289933 F\n0.350825 0.525494 0.768786 F\n0.932749 0.646075 0.686681 F\n0.544275 0.011286 0.768164 F\n0.546230 0.167185 0.723400 F\n0.067251 0.146075 0.313319 F\n0.016582 0.139428 0.032816 F\n0.132892 0.745217 0.914504 F\n0.958113 0.229911 0.568226 F\n0.567251 0.646075 0.186681 F\n0.455725 0.511286 0.231836 F\n","nsites":148,"nelements":6,"elements":["Mn","P","C","S","O","F"],"chemical_system":"C-F-Mn-O-P-S","density":1.9513926684521299,"density_atomic":0.0617630767496389,"volume":2396.253680818537,"volume_molar":9.750389839565772,"formula_full":"Mn8 P8 C48 S4 O32 F48","formula_reduced":"Mn2P2C12S(O2F3)4","formula_anonymous":"AB2C2D8E12F12","energy":-1008.59431615,"energy_per_atom":-6.814826460472974,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-949.07831615,"band_gap":3.3186,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004002,"is_theoretical":false,"updated_at":"2021-11-28T01:35:28.067000Z","spacegroup":33},{"id":"mp-1247679","created_at":"2022-09-04T14:43:21.693660Z","structure_string":"Sr4 Ca28 Mn24 Al8 O84\n1.0\n10.924900 -0.029268 -0.040388\n-0.039539 15.395705 0.031704\n-0.038973 0.023009 10.845590\nSr Ca Mn Al O\n4 28 24 8 84\ndirect\n0.002389 0.131167 0.492080 Sr\n0.498713 0.358693 0.010501 Sr\n0.229908 0.372124 0.261132 Sr\n0.255831 0.126299 0.248119 Sr\n0.011776 0.119705 0.998268 Ca\n0.010004 0.619104 0.510729 Ca\n0.019469 0.619143 0.997744 Ca\n0.525377 0.129961 0.511656 Ca\n0.522327 0.120884 0.974183 Ca\n0.529068 0.624078 0.495083 Ca\n0.539022 0.627841 0.006499 Ca\n0.493205 0.382169 0.512872 Ca\n0.500092 0.871608 0.979671 Ca\n0.490467 0.873870 0.496855 Ca\n0.975676 0.388688 0.005887 Ca\n0.990130 0.393554 0.499449 Ca\n0.976827 0.877075 0.001422 Ca\n0.979350 0.867446 0.523937 Ca\n0.237058 0.384256 0.740044 Ca\n0.242030 0.886473 0.249374 Ca\n0.233307 0.885833 0.756467 Ca\n0.734532 0.399038 0.257528 Ca\n0.724022 0.385697 0.747714 Ca\n0.739030 0.863739 0.243149 Ca\n0.728389 0.872615 0.750350 Ca\n0.284449 0.120585 0.745304 Ca\n0.264913 0.615241 0.267064 Ca\n0.239302 0.621057 0.730991 Ca\n0.714611 0.124953 0.241734 Ca\n0.736770 0.113736 0.750405 Ca\n0.779194 0.627185 0.256819 Ca\n0.781009 0.628089 0.762379 Ca\n0.006186 0.986632 0.251776 Mn\n0.996942 0.994644 0.761625 Mn\n0.997305 0.502668 0.251012 Mn\n0.004566 0.501908 0.755450 Mn\n0.498493 0.503219 0.245097 Mn\n0.501774 0.504571 0.741355 Mn\n0.253832 0.001676 0.000900 Mn\n0.249496 0.501399 0.500661 Mn\n0.748694 0.997447 -0.000676 Mn\n0.735945 0.996312 0.516144 Mn\n0.750404 0.502430 0.001348 Mn\n0.753738 0.501669 0.501029 Mn\n0.266002 0.736463 0.991101 Mn\n0.245544 0.758453 0.481016 Mn\n0.774270 0.241662 0.981215 Mn\n0.756873 0.250685 0.492458 Mn\n0.758691 0.749622 0.003901 Mn\n0.757496 0.748150 0.507182 Mn\n0.993530 0.261671 0.749170 Mn\n0.003939 0.748430 0.260451 Mn\n0.007861 0.751129 0.760071 Mn\n0.507212 0.250858 0.747891 Mn\n0.510007 0.746124 0.259880 Mn\n0.506606 0.744976 0.753274 Mn\n0.505890 0.979770 0.226101 Al\n0.485992 0.992242 0.743178 Al\n0.225542 0.000304 0.519487 Al\n0.235598 0.495711 0.020642 Al\n0.245085 0.252682 0.945498 Al\n0.278134 0.241970 0.499202 Al\n0.969580 0.262874 0.255261 Al\n0.507085 0.263177 0.281576 Al\n0.131145 0.779458 0.618152 O\n0.529227 0.216361 0.138588 O\n0.627111 0.275433 0.620218 O\n0.606133 0.767734 0.108504 O\n0.601518 0.768945 0.605965 O\n0.378088 0.233167 0.368346 O\n0.392037 0.227944 0.883189 O\n0.407414 0.734334 0.404508 O\n0.416290 0.727099 0.908335 O\n0.860782 0.210984 0.350627 O\n0.897890 0.190889 0.844229 O\n0.906004 0.731242 0.414743 O\n0.907720 0.730745 0.905937 O\n0.107571 0.225082 0.314472 O\n0.153599 0.237131 0.806668 O\n0.173460 0.747086 0.298172 O\n0.148885 0.727588 0.861355 O\n0.629046 0.232187 0.375858 O\n0.640576 0.233793 0.863957 O\n0.662961 0.731361 0.360534 O\n0.658743 0.737352 0.859624 O\n0.379435 0.262006 0.627842 O\n0.919176 0.247742 0.099390 O\n0.906614 0.262114 0.597162 O\n0.871280 0.772944 0.145136 O\n0.861110 0.774685 0.654475 O\n0.364343 0.478952 0.125553 O\n0.360086 0.479834 0.638538 O\n0.363051 0.004504 0.157192 O\n0.349753 0.997882 0.635276 O\n0.856201 0.486657 0.144151 O\n0.861131 0.481958 0.643059 O\n0.851811 0.996501 0.174754 O\n0.857087 0.989282 0.654495 O\n0.129792 0.019722 0.368716 O\n0.146326 0.025643 0.857999 O\n0.139628 0.506869 0.357500 O\n0.179703 0.512904 0.864673 O\n0.571707 0.036985 0.349904 O\n0.641178 0.000492 0.857686 O\n0.642774 0.523675 0.349920 O\n0.635256 0.525345 0.858415 O\n0.391985 0.011961 0.889130 O\n0.391372 0.509430 0.389487 O\n0.898958 0.009638 0.909917 O\n0.895275 0.524488 0.391195 O\n0.896495 0.517241 0.898219 O\n0.101202 0.479837 0.112918 O\n0.113603 0.491473 0.613943 O\n0.110524 0.992220 0.107356 O\n0.094278 0.987515 0.615008 O\n0.609411 0.484241 0.106198 O\n0.615417 0.482966 0.600577 O\n0.609863 0.981037 0.103263 O\n0.593308 0.977580 0.615322 O\n0.982689 0.377091 0.279676 O\n0.013596 0.380550 0.788070 O\n0.011277 0.871368 0.301368 O\n0.022249 0.869519 0.799185 O\n0.508979 0.377387 0.277454 O\n0.500915 0.379227 0.785231 O\n0.491155 0.870651 0.275940 O\n0.466409 0.868251 0.764717 O\n0.510841 0.124326 0.724351 O\n0.478701 0.626534 0.212301 O\n0.465650 0.627120 0.709391 O\n0.999823 0.626314 0.213201 O\n0.001988 0.626566 0.721839 O\n0.205073 0.170085 0.045348 O\n0.231865 0.131387 0.526330 O\n0.240158 0.622202 0.049669 O\n0.230550 0.636979 0.514008 O\n0.738743 0.121676 0.027704 O\n0.743996 0.118258 0.531161 O\n0.749992 0.628573 0.040192 O\n0.746822 0.626949 0.548285 O\n0.207521 0.345587 0.497560 O\n0.245841 0.363396 0.988814 O\n0.272680 0.889559 0.463400 O\n0.271192 0.857123 0.017453 O\n0.765979 0.378960 0.462093 O\n0.761006 0.367181 0.972953 O\n0.763695 0.881130 0.458800 O\n0.764424 0.874971 0.973086 O\n","nsites":148,"nelements":5,"elements":["Sr","Ca","Mn","Al","O"],"chemical_system":"Al-Ca-Mn-O-Sr","density":3.960741393244835,"density_atomic":0.08113385639302335,"volume":1824.1460048819574,"volume_molar":7.422475681209996,"formula_full":"Sr4 Ca28 Mn24 Al8 O84","formula_reduced":"SrCa7Mn6Al2O21","formula_anonymous":"AB2C6D7E21","energy":-1129.45841763,"energy_per_atom":-7.631475794797297,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1031.71841763,"band_gap":0.1230000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":88.0000015,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.251000Z","spacegroup":1},{"id":"mp-558201","created_at":"2022-09-04T14:40:07.432416Z","structure_string":"Zr4 Mn8 Ag16 Mo24 O96\n1.0\n5.488457 0.000000 0.000000\n0.000000 19.317855 0.000000\n0.000000 0.000000 21.818844\nZr Mn Ag Mo O\n4 8 16 24 96\ndirect\n0.649417 0.000275 0.632124 Zr\n0.850583 0.999725 0.132124 Zr\n0.350583 0.500275 0.867876 Zr\n0.149417 0.499725 0.367876 Zr\n0.483590 0.962466 0.882901 Mn\n0.521738 0.266944 0.220034 Mn\n0.478262 0.766944 0.279966 Mn\n0.016410 0.037534 0.382901 Mn\n0.021738 0.233056 0.779966 Mn\n0.983590 0.537534 0.117099 Mn\n0.978262 0.733056 0.720034 Mn\n0.516410 0.462466 0.617099 Mn\n0.487453 0.787324 0.810492 Ag\n0.006890 0.220943 0.458860 Ag\n0.010128 0.223474 0.957127 Ag\n0.498474 0.921072 0.383905 Ag\n0.501526 0.421072 0.116095 Ag\n0.989872 0.723474 0.542873 Ag\n0.510128 0.276526 0.042873 Ag\n0.993110 0.720943 0.041140 Ag\n0.012547 0.212676 0.310492 Ag\n0.998474 0.578928 0.616095 Ag\n0.001526 0.078928 0.883905 Ag\n0.987453 0.712676 0.189508 Ag\n0.506890 0.279057 0.541140 Ag\n0.493110 0.779057 0.958860 Ag\n0.489872 0.776526 0.457127 Ag\n0.512547 0.287324 0.689508 Ag\n0.003637 0.175337 0.625311 Mo\n0.466054 0.813130 0.635178 Mo\n0.503637 0.324663 0.374689 Mo\n0.502383 0.092499 0.999850 Mo\n0.988372 0.396570 0.229401 Mo\n0.457681 0.586514 0.223576 Mo\n0.997617 0.907501 0.499850 Mo\n0.957681 0.913486 0.776424 Mo\n0.497617 0.592499 0.500150 Mo\n0.011628 0.896570 0.270599 Mo\n0.042319 0.413486 0.723576 Mo\n0.511628 0.603430 0.729401 Mo\n0.491638 0.086439 0.484488 Mo\n0.991638 0.413561 0.515512 Mo\n0.496363 0.824663 0.125311 Mo\n0.966054 0.686870 0.364822 Mo\n0.508362 0.586439 0.015512 Mo\n0.488372 0.103430 0.770599 Mo\n0.533946 0.313130 0.864822 Mo\n0.002383 0.407501 0.000150 Mo\n0.542319 0.086514 0.276424 Mo\n0.008362 0.913561 0.984488 Mo\n0.033946 0.186870 0.135178 Mo\n0.996363 0.675337 0.874689 Mo\n0.240851 0.368848 0.043711 O\n0.304808 0.159770 0.025019 O\n0.048958 0.957103 0.059573 O\n0.951042 0.457103 0.440427 O\n0.831562 0.466253 0.681740 O\n0.121989 0.454093 0.933383 O\n0.740851 0.131152 0.956289 O\n0.942674 0.591426 0.364751 O\n0.892016 0.333086 0.740174 O\n0.668438 0.533747 0.181740 O\n0.695066 0.317349 0.439994 O\n0.442674 0.908574 0.635249 O\n0.867929 0.952333 0.325595 O\n0.684766 0.031294 0.439522 O\n0.621989 0.045907 0.066617 O\n0.195192 0.840230 0.525019 O\n0.168438 0.966253 0.818260 O\n0.939595 0.447040 0.299323 O\n0.853736 0.207980 0.201453 O\n0.367929 0.547667 0.674405 O\n0.439595 0.052960 0.700677 O\n0.632071 0.047667 0.825595 O\n0.139139 0.717867 0.427520 O\n0.451042 0.042897 0.559573 O\n0.132071 0.452333 0.174405 O\n0.548958 0.542897 0.940427 O\n0.639139 0.782133 0.572480 O\n0.304934 0.817349 0.060006 O\n0.184766 0.468706 0.560478 O\n0.783184 0.638049 0.692836 O\n0.330779 0.037526 0.947858 O\n0.337977 0.663512 0.006096 O\n0.695668 0.894322 0.824188 O\n0.195066 0.182651 0.560006 O\n0.216816 0.138049 0.807164 O\n0.779167 0.606539 0.059821 O\n0.557326 0.408574 0.864751 O\n0.720833 0.393461 0.559821 O\n0.317739 0.234428 0.141711 O\n0.353736 0.292020 0.798547 O\n0.820669 0.701590 0.807961 O\n0.259149 0.631152 0.543711 O\n0.220833 0.106539 0.440179 O\n0.679331 0.298410 0.307961 O\n0.804808 0.340230 0.974981 O\n0.878011 0.954093 0.566617 O\n0.882385 0.087246 0.632383 O\n0.646264 0.792020 0.701453 O\n0.057326 0.091426 0.135249 O\n0.738369 0.763628 0.117277 O\n0.662023 0.163512 0.493904 O\n0.861173 0.956770 0.706479 O\n0.804934 0.682651 0.939994 O\n0.138827 0.456770 0.793521 O\n0.695192 0.659770 0.474981 O\n0.560405 0.552960 0.799323 O\n0.300431 0.671143 0.745603 O\n0.860861 0.217867 0.072480 O\n0.830779 0.462474 0.052142 O\n0.800431 0.828857 0.254397 O\n0.107984 0.833086 0.759826 O\n0.182261 0.765572 0.641711 O\n0.331562 0.033747 0.318260 O\n0.060405 0.947040 0.200677 O\n0.638827 0.043230 0.206479 O\n0.195668 0.605678 0.175812 O\n0.304332 0.394322 0.675812 O\n0.761631 0.236372 0.617277 O\n0.682261 0.734428 0.358289 O\n0.378011 0.545907 0.433383 O\n0.261631 0.263628 0.382723 O\n0.283184 0.861951 0.307164 O\n0.146264 0.707980 0.298547 O\n0.169221 0.962474 0.447858 O\n0.817739 0.265572 0.858289 O\n0.320669 0.798410 0.192039 O\n0.759149 0.868848 0.456289 O\n0.162023 0.336488 0.506096 O\n0.238369 0.736372 0.882723 O\n0.279167 0.893461 0.940179 O\n0.361173 0.543230 0.293521 O\n0.360861 0.282133 0.927520 O\n0.179331 0.201590 0.692039 O\n0.837977 0.836488 0.993904 O\n0.392016 0.166914 0.259826 O\n0.669221 0.537526 0.552142 O\n0.199569 0.328857 0.245603 O\n0.617615 0.912754 0.132383 O\n0.315234 0.531294 0.060478 O\n0.607984 0.666914 0.240174 O\n0.815234 0.968706 0.939522 O\n0.716816 0.361951 0.192836 O\n0.382385 0.412754 0.367617 O\n0.117615 0.587246 0.867617 O\n0.804332 0.105678 0.324188 O\n0.699569 0.171143 0.754397 O\n","nsites":148,"nelements":5,"elements":["Zr","Mn","Ag","Mo","O"],"chemical_system":"Ag-Mn-Mo-O-Zr","density":4.571570181912891,"density_atomic":0.0639765490639834,"volume":2313.347658873944,"volume_molar":9.413044073348212,"formula_full":"Zr4 Mn8 Ag16 Mo24 O96","formula_reduced":"ZrMn2Ag4(MoO4)6","formula_anonymous":"AB2C4D6E24","energy":-1168.81932679,"energy_per_atom":-7.897427883716217,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1012.67532679,"band_gap":2.1388,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":40.0955323,"is_theoretical":false,"updated_at":"2021-11-28T01:34:49.863000Z","spacegroup":19},{"id":"mp-603406","created_at":"2022-09-04T14:41:33.793962Z","structure_string":"Co4 H84 C8 N24 Cl8 O20\n1.0\n9.019814 0.000000 0.000000\n0.000000 10.309197 0.000000\n0.000000 0.000000 14.377493\nCo H C N Cl O\n4 84 8 24 8 20\ndirect\n0.751427 0.486729 0.381682 Co\n0.748573 0.513271 0.881682 Co\n0.251427 0.013271 0.618318 Co\n0.248573 0.986729 0.118318 Co\n0.454961 0.105484 0.512431 H\n0.171532 0.781825 0.034243 H\n0.980934 0.074515 0.636588 H\n0.895129 0.323884 0.948760 H\n0.092887 0.189439 0.098432 H\n0.907869 0.337310 0.806903 H\n0.260152 0.132501 0.259674 H\n0.760152 0.367499 0.740326 H\n0.328468 0.218175 0.534243 H\n0.032704 0.107162 0.190539 H\n0.239848 0.867499 0.759674 H\n0.903725 0.466929 0.738829 H\n0.596275 0.533071 0.238829 H\n0.984721 0.059648 0.084762 H\n0.261530 0.507739 0.431073 H\n0.551256 0.355261 0.457093 H\n0.019066 0.574515 0.863412 H\n0.407869 0.162690 0.193097 H\n0.519066 0.925485 0.136588 H\n0.412326 0.790039 0.145790 H\n0.604871 0.676116 0.448760 H\n0.260043 0.535549 0.760650 H\n0.588377 0.692841 0.812521 H\n0.593601 0.549928 0.520181 H\n0.403725 0.033071 0.261171 H\n0.174193 0.377568 0.867227 H\n0.760043 0.964451 0.239350 H\n0.291901 0.105322 0.457121 H\n0.051256 0.144739 0.542907 H\n0.239957 0.464451 0.260650 H\n0.532704 0.392838 0.809461 H\n0.238470 0.492261 0.931073 H\n0.092131 0.837310 0.693097 H\n0.407113 0.810561 0.598432 H\n0.906399 0.450072 0.020181 H\n0.738470 0.007739 0.068927 H\n0.406399 0.049928 0.979819 H\n0.104167 0.929100 0.263142 H\n0.448744 0.855261 0.042907 H\n0.742328 0.674515 0.749100 H\n0.745969 0.639472 0.519578 H\n0.411623 0.192841 0.687479 H\n0.096275 0.966929 0.761171 H\n0.592131 0.662690 0.306903 H\n0.242328 0.825485 0.250900 H\n0.325807 0.622432 0.367227 H\n0.674193 0.122432 0.132773 H\n0.828468 0.281825 0.465757 H\n0.907113 0.689439 0.401568 H\n0.604167 0.570900 0.736858 H\n0.015279 0.559648 0.415238 H\n0.739957 0.035549 0.739350 H\n0.208099 0.894678 0.957121 H\n0.545039 0.605484 0.987569 H\n0.757672 0.325485 0.249100 H\n0.967296 0.607162 0.309461 H\n0.895833 0.429100 0.236858 H\n0.911623 0.307159 0.312521 H\n0.754031 0.360528 0.019578 H\n0.093601 0.950072 0.479819 H\n0.825807 0.877568 0.632773 H\n0.104871 0.823884 0.551240 H\n0.592887 0.310561 0.901568 H\n0.257672 0.174515 0.750900 H\n0.395129 0.176116 0.051240 H\n0.761530 0.992261 0.568927 H\n0.395833 0.070900 0.763142 H\n0.515279 0.940352 0.584762 H\n0.671532 0.718175 0.965757 H\n0.087674 0.209961 0.645790 H\n0.587674 0.290039 0.354210 H\n0.954961 0.394516 0.487569 H\n0.045039 0.894516 0.012431 H\n0.739848 0.632501 0.240326 H\n0.245969 0.860528 0.480422 H\n0.254031 0.139472 0.980422 H\n0.467296 0.892838 0.690539 H\n0.484721 0.440352 0.915238 H\n0.912326 0.709961 0.854210 H\n0.088377 0.807159 0.187479 H\n0.948744 0.644739 0.957093 H\n0.480934 0.425485 0.363412 H\n0.708099 0.605322 0.042879 H\n0.791901 0.394678 0.542879 H\n0.282192 0.570171 0.627659 C\n0.717808 0.070171 0.872341 C\n0.192803 0.443864 0.607439 C\n0.807197 0.943864 0.892561 C\n0.307197 0.556136 0.107439 C\n0.782192 0.929829 0.372341 C\n0.692803 0.056136 0.392561 C\n0.217808 0.429829 0.127659 C\n0.927048 0.622418 0.888650 N\n0.164315 0.899278 0.522556 N\n0.160867 0.874487 0.214981 N\n0.572952 0.377582 0.388650 N\n0.430057 0.902655 0.623268 N\n0.159997 0.909823 0.718221 N\n0.339133 0.125513 0.714981 N\n0.835685 0.399278 0.977444 N\n0.660867 0.625513 0.785019 N\n0.842637 0.378658 0.479876 N\n0.840003 0.409823 0.781779 N\n0.157363 0.878658 0.020124 N\n0.569943 0.402655 0.876732 N\n0.335685 0.100722 0.022556 N\n0.930057 0.597345 0.376732 N\n0.664315 0.600722 0.477444 N\n0.657363 0.621342 0.979876 N\n0.340003 0.090177 0.218221 N\n0.659997 0.590177 0.281779 N\n0.069943 0.097345 0.123268 N\n0.427048 0.877582 0.111350 N\n0.342637 0.121342 0.520124 N\n0.072952 0.122418 0.611350 N\n0.839133 0.374487 0.285019 N\n0.556787 0.369098 0.633835 Cl\n0.065821 0.172929 0.871363 Cl\n0.943213 0.630902 0.133835 Cl\n0.443213 0.869098 0.866165 Cl\n0.056787 0.130902 0.366165 Cl\n0.565821 0.327071 0.128637 Cl\n0.934179 0.672929 0.628637 Cl\n0.434179 0.827071 0.371363 Cl\n0.710061 0.032109 0.133742 O\n0.824183 0.914538 0.977498 O\n0.210061 0.467891 0.866258 O\n0.669027 0.139830 0.935249 O\n0.330973 0.639830 0.564751 O\n0.196561 0.398698 0.216202 O\n0.830973 0.860170 0.435249 O\n0.324183 0.585462 0.022502 O\n0.646357 0.117888 0.322450 O\n0.853643 0.882112 0.822450 O\n0.696561 0.101302 0.783798 O\n0.353643 0.617888 0.177550 O\n0.303439 0.601302 0.716202 O\n0.175817 0.414538 0.522502 O\n0.289939 0.532109 0.366258 O\n0.146357 0.382112 0.677550 O\n0.803439 0.898698 0.283798 O\n0.169027 0.360170 0.064751 O\n0.789939 0.967891 0.633742 O\n0.675817 0.085462 0.477498 O\n","nsites":148,"nelements":6,"elements":["Co","H","C","N","Cl","O"],"chemical_system":"C-Cl-Co-H-N-O","density":1.6845576169776435,"density_atomic":0.11070216894762712,"volume":1336.9205084863186,"volume_molar":5.439948302050936,"formula_full":"Co4 H84 C8 N24 Cl8 O20","formula_reduced":"CoH21C2N6Cl2O5","formula_anonymous":"AB2C2D5E6F21","energy":-822.94368905,"energy_per_atom":-5.560430331418919,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-789.07568905,"band_gap":0.5487,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006478,"is_theoretical":false,"updated_at":"2021-11-28T01:35:28.149000Z","spacegroup":19},{"id":"mp-1200371","created_at":"2022-09-04T14:48:31.360399Z","structure_string":"Ag2 H72 S16 N22 O36\n1.0\n-6.783972 6.783972 8.100722\n6.783972 -6.783972 8.100722\n6.783972 6.783972 -8.100722\nAg H S N O\n2 72 16 22 36\ndirect\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.223114 0.783698 0.434247 H\n0.400549 0.466302 0.939415 H\n0.349451 0.788866 0.565753 H\n0.526886 0.461134 0.060585 H\n0.211134 0.776886 0.560585 H\n0.533698 0.473114 0.934247 H\n0.216302 0.650549 0.439415 H\n0.538866 0.599451 0.065753 H\n0.976870 0.540419 0.560367 H\n0.769948 0.709581 0.936451 H\n0.980052 0.416503 0.439633 H\n0.773130 0.833497 0.063549 H\n0.583497 0.023130 0.563549 H\n0.290419 0.226870 0.060367 H\n0.459581 0.019948 0.436451 H\n0.166503 0.230052 0.939633 H\n0.987868 0.552657 0.438070 H\n0.635413 0.697343 0.935210 H\n0.114587 0.549797 0.561930 H\n0.762133 0.700203 0.064790 H\n0.450203 0.012133 0.564790 H\n0.302657 0.237868 0.938070 H\n0.447343 0.885413 0.435210 H\n0.299797 0.364587 0.061930 H\n0.817856 0.574653 0.750164 H\n0.925511 0.675347 0.743203 H\n0.824489 0.067692 0.249836 H\n0.932144 0.182308 0.256797 H\n0.932308 0.182144 0.756797 H\n0.324653 0.067856 0.250164 H\n0.425347 0.175511 0.243203 H\n0.817692 0.074489 0.749836 H\n0.957266 0.561338 0.772682 H\n0.961345 0.688662 0.895929 H\n0.788655 0.184584 0.227318 H\n0.792734 0.065416 0.104071 H\n0.815416 0.042734 0.604071 H\n0.311338 0.207266 0.272682 H\n0.438662 0.211345 0.395929 H\n0.934584 0.038655 0.727318 H\n0.994873 0.046772 0.479259 H\n0.182487 0.203228 0.448101 H\n0.567513 0.515613 0.520741 H\n0.755127 0.734387 0.551899 H\n0.484387 0.005127 0.051899 H\n0.796772 0.244873 0.979259 H\n0.953228 0.432487 0.948101 H\n0.265613 0.817513 0.020741 H\n0.923828 0.884817 0.385560 H\n0.250743 0.365183 0.539011 H\n0.499257 0.538268 0.614440 H\n0.826172 0.711732 0.460989 H\n0.461732 0.076172 0.960989 H\n0.634817 0.173828 0.885560 H\n0.115183 0.500743 0.039011 H\n0.288268 0.749257 0.114440 H\n0.079514 0.957186 0.449745 H\n0.242559 0.292814 0.622329 H\n0.507441 0.629769 0.550255 H\n0.670486 0.620231 0.377671 H\n0.370231 0.920486 0.877671 H\n0.707186 0.329514 0.949745 H\n0.042814 0.492559 0.122329 H\n0.379769 0.757441 0.050255 H\n0.031622 0.965990 0.560547 H\n0.344557 0.284010 0.565633 H\n0.405443 0.471076 0.439453 H\n0.718378 0.778924 0.434367 H\n0.528924 0.968378 0.934367 H\n0.715990 0.281622 0.060547 H\n0.034010 0.594557 0.065633 H\n0.221076 0.655443 0.939453 H\n0.971007 0.247011 0.546372 S\n0.049361 0.002989 0.223996 S\n0.700639 0.424635 0.453628 S\n0.778993 0.825365 0.776004 S\n0.575365 0.028993 0.276004 S\n0.997011 0.221007 0.046372 S\n0.752989 0.299361 0.723996 S\n0.174635 0.950639 0.953628 S\n0.099693 0.374178 0.755365 S\n0.131186 0.875822 0.225515 S\n0.618814 0.344329 0.244635 S\n0.650307 0.905671 0.774485 S\n0.655671 0.900307 0.274485 S\n0.124178 0.349693 0.255365 S\n0.625822 0.381186 0.725515 S\n0.094329 0.868814 0.744635 S\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.014726 0.514726 0.500000 N\n0.735274 0.735274 0.000000 N\n0.485274 0.985274 0.500000 N\n0.264726 0.264726 0.000000 N\n0.914046 0.625000 0.789046 N\n0.835954 0.125000 0.210954 N\n0.875000 0.085954 0.710954 N\n0.375000 0.164046 0.289046 N\n0.007866 0.964068 0.469343 N\n0.255275 0.285932 0.543798 N\n0.494725 0.538523 0.530657 N\n0.742134 0.711477 0.456202 N\n0.461477 0.992134 0.956202 N\n0.714068 0.257866 0.969343 N\n0.035932 0.505275 0.043798 N\n0.288523 0.744725 0.030657 N\n0.378347 0.125000 0.753347 N\n0.371653 0.625000 0.246653 N\n0.375000 0.621653 0.746653 N\n0.875000 0.628347 0.253347 N\n0.415367 0.192928 0.881697 O\n0.438769 0.057072 0.722439 O\n0.311231 0.533670 0.118303 O\n0.334633 0.716330 0.277561 O\n0.466330 0.584633 0.777561 O\n0.942928 0.665367 0.381697 O\n0.807072 0.688769 0.222439 O\n0.283670 0.561231 0.618303 O\n0.286070 0.125000 0.661070 O\n0.463930 0.625000 0.338930 O\n0.375000 0.713930 0.838930 O\n0.875000 0.536070 0.161070 O\n0.088269 0.499663 0.794147 O\n0.044485 0.750337 0.088607 O\n0.705515 0.294122 0.205853 O\n0.661731 0.955878 0.911393 O\n0.705878 0.911731 0.411393 O\n0.249663 0.338269 0.294147 O\n0.500337 0.294485 0.588607 O\n0.044122 0.955515 0.705853 O\n0.230251 0.388563 0.784096 O\n0.145533 0.861437 0.341688 O\n0.604467 0.446155 0.215904 O\n0.519749 0.803845 0.658312 O\n0.553845 0.769749 0.158312 O\n0.138563 0.480251 0.284096 O\n0.611437 0.395533 0.841688 O\n0.196155 0.854467 0.715904 O\n0.068429 0.321962 0.830548 O\n0.258586 0.928038 0.246467 O\n0.491414 0.237881 0.169452 O\n0.681571 0.012119 0.753533 O\n0.762119 0.931571 0.253533 O\n0.071962 0.318429 0.330548 O\n0.678038 0.508586 0.746467 O\n0.987881 0.741414 0.669452 O\n","nsites":148,"nelements":5,"elements":["Ag","H","S","N","O"],"chemical_system":"Ag-H-N-O-S","density":1.876805687549728,"density_atomic":0.09924528934010167,"volume":1491.254657869169,"volume_molar":6.06793612073904,"formula_full":"Ag2 H72 S16 N22 O36","formula_reduced":"AgH36S8N11O18","formula_anonymous":"AB8C11D18E36","energy":-798.96429298,"energy_per_atom":-5.398407385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-774.2322929799999,"band_gap":2.354,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0264283,"is_theoretical":false,"updated_at":"2021-11-28T01:39:58.583000Z","spacegroup":122},{"id":"mp-1182852","created_at":"2022-09-04T14:46:17.177883Z","structure_string":"Bi24 N20 O104\n1.0\n13.721075 0.000000 -10.788961\n0.000000 9.203047 0.000000\n0.136367 0.000000 18.369397\nBi N O\n24 20 104\ndirect\n0.046924 0.670334 0.945201 Bi\n0.953076 0.170334 0.554799 Bi\n0.953076 0.329666 0.054799 Bi\n0.046924 0.829666 0.445201 Bi\n0.234795 0.697158 0.914655 Bi\n0.765205 0.197158 0.585345 Bi\n0.765205 0.302842 0.085345 Bi\n0.234795 0.802842 0.414655 Bi\n0.318891 0.643319 0.154329 Bi\n0.681109 0.143319 0.345671 Bi\n0.681109 0.356681 0.845671 Bi\n0.318891 0.856681 0.654329 Bi\n0.098978 0.013338 0.875558 Bi\n0.901022 0.513338 0.624442 Bi\n0.901022 0.986662 0.124442 Bi\n0.098978 0.486662 0.375558 Bi\n0.344474 0.988499 0.079113 Bi\n0.655526 0.488499 0.420887 Bi\n0.655526 0.011501 0.920887 Bi\n0.344474 0.511501 0.579113 Bi\n0.133482 0.983804 0.096663 Bi\n0.866518 0.483804 0.403337 Bi\n0.866518 0.016196 0.903337 Bi\n0.133482 0.516196 0.596663 Bi\n0.141506 0.325325 0.817199 N\n0.858494 0.825325 0.682801 N\n0.858494 0.674675 0.182801 N\n0.141506 0.174675 0.317199 N\n0.042211 0.841050 0.651708 N\n0.957789 0.341050 0.848292 N\n0.957789 0.158950 0.348292 N\n0.042211 0.658950 0.151708 N\n0.227881 0.191993 0.694598 N\n0.772119 0.691993 0.805402 N\n0.772119 0.808007 0.305402 N\n0.227881 0.308007 0.194598 N\n0.430168 0.200226 0.710995 N\n0.569832 0.700226 0.789005 N\n0.569832 0.799774 0.289005 N\n0.430168 0.299774 0.210995 N\n0.400866 0.804222 0.883167 N\n0.599134 0.304222 0.616833 N\n0.599134 0.195778 0.116833 N\n0.400866 0.695778 0.383167 N\n0.090950 0.773083 0.869557 O\n0.909050 0.273083 0.630443 O\n0.909050 0.226917 0.130443 O\n0.090950 0.726917 0.369557 O\n0.343614 0.748283 0.062169 O\n0.656386 0.248283 0.437831 O\n0.656386 0.251717 0.937831 O\n0.343614 0.751717 0.562169 O\n0.173931 0.745336 0.088230 O\n0.826069 0.245336 0.411770 O\n0.826069 0.254664 0.911770 O\n0.173931 0.754664 0.588230 O\n0.194271 0.049836 0.025742 O\n0.805729 0.549836 0.474258 O\n0.805729 0.950164 0.974258 O\n0.194271 0.450164 0.525742 O\n0.019673 0.916431 0.951896 O\n0.980327 0.416431 0.548104 O\n0.980327 0.083569 0.048104 O\n0.019673 0.583569 0.451896 O\n0.241990 0.940802 0.922188 O\n0.758010 0.440802 0.577812 O\n0.758010 0.059198 0.077812 O\n0.241990 0.559198 0.422188 O\n0.196592 0.571105 0.000925 O\n0.803408 0.071105 0.499075 O\n0.803408 0.428895 0.999075 O\n0.196592 0.928895 0.500925 O\n0.321984 0.887844 0.177067 O\n0.678016 0.387844 0.322933 O\n0.678016 0.112156 0.822933 O\n0.321984 0.612156 0.677067 O\n0.167464 0.311702 0.898248 O\n0.832536 0.811702 0.601752 O\n0.832536 0.688298 0.101752 O\n0.167464 0.188298 0.398248 O\n0.135213 0.449927 0.784593 O\n0.864787 0.949927 0.715407 O\n0.864787 0.550073 0.215407 O\n0.135213 0.050073 0.284593 O\n0.121246 0.212464 0.769227 O\n0.878754 0.712464 0.730773 O\n0.878754 0.787536 0.230773 O\n0.121246 0.287536 0.269227 O\n0.083221 0.723237 0.692886 O\n0.916779 0.223237 0.807114 O\n0.916779 0.276763 0.307114 O\n0.083221 0.776763 0.192886 O\n0.042529 0.949287 0.694988 O\n0.957471 0.449287 0.805012 O\n0.957471 0.050713 0.305012 O\n0.042529 0.550713 0.194988 O\n0.998089 0.852957 0.565673 O\n0.001911 0.352957 0.934327 O\n0.001911 0.147043 0.434327 O\n0.998089 0.647043 0.065673 O\n0.285089 0.291658 0.744782 O\n0.714911 0.791658 0.755218 O\n0.714911 0.708342 0.255218 O\n0.285089 0.208342 0.244782 O\n0.246783 0.060700 0.715744 O\n0.753217 0.560700 0.784256 O\n0.753217 0.939300 0.284256 O\n0.246783 0.439300 0.215744 O\n0.146272 0.226901 0.617845 O\n0.853728 0.726901 0.882155 O\n0.853728 0.773099 0.382155 O\n0.146272 0.273099 0.117845 O\n0.465324 0.091025 0.763941 O\n0.534676 0.591025 0.736059 O\n0.534676 0.908975 0.236059 O\n0.465324 0.408975 0.263941 O\n0.352634 0.187201 0.630034 O\n0.647366 0.687201 0.869966 O\n0.647366 0.812799 0.369966 O\n0.352634 0.312799 0.130034 O\n0.472354 0.322208 0.739175 O\n0.527646 0.822208 0.760825 O\n0.527646 0.677792 0.260825 O\n0.472354 0.177792 0.239175 O\n0.459017 0.840985 0.867479 O\n0.540983 0.340985 0.632521 O\n0.540983 0.159015 0.132521 O\n0.459017 0.659015 0.367479 O\n0.428531 0.791149 0.964360 O\n0.571469 0.291149 0.535640 O\n0.571469 0.208851 0.035640 O\n0.428531 0.708851 0.464360 O\n0.313078 0.778916 0.816207 O\n0.686922 0.278916 0.683793 O\n0.686922 0.221084 0.183793 O\n0.313078 0.721084 0.316207 O\n0.416343 0.457730 0.896471 O\n0.583657 0.957730 0.603529 O\n0.583657 0.542270 0.103529 O\n0.416343 0.042270 0.396471 O\n0.383696 0.393945 0.934987 O\n0.616304 0.893945 0.565013 O\n0.616304 0.606055 0.065013 O\n0.383696 0.106055 0.434987 O\n0.384927 0.254561 0.937257 O\n0.615073 0.754561 0.562743 O\n0.615073 0.745439 0.062743 O\n0.384927 0.245439 0.437257 O\n","nsites":148,"nelements":3,"elements":["Bi","N","O"],"chemical_system":"Bi-N-O","density":4.953259398397415,"density_atomic":0.06343359657707216,"volume":2333.1484889112226,"volume_molar":9.493613928516679,"formula_full":"Bi24 N20 O104","formula_reduced":"Bi6N5O26","formula_anonymous":"A5B6C26","energy":-857.80194866,"energy_per_atom":-5.795959112567568,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-857.80194866,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.9999591,"is_theoretical":true,"updated_at":"2021-11-28T01:37:34.875000Z","spacegroup":14},{"id":"mp-1247572","created_at":"2022-09-04T14:40:25.102920Z","structure_string":"Sr4 Ca28 Ti4 Mn28 O84\n1.0\n11.091888 -0.040869 -0.119773\n-0.054733 15.523308 -0.028718\n-0.117111 -0.018351 11.067299\nSr Ca Ti Mn O\n4 28 4 28 84\ndirect\n0.995110 0.113194 0.512920 Sr\n0.509914 0.385115 0.987266 Sr\n0.243362 0.386091 0.243697 Sr\n0.231499 0.121478 0.246410 Sr\n0.984688 0.116361 0.012027 Ca\n0.005261 0.623364 0.511924 Ca\n0.014665 0.620782 0.994188 Ca\n0.542780 0.126937 0.472752 Ca\n0.551208 0.126230 0.983858 Ca\n0.530351 0.630381 0.513004 Ca\n0.534533 0.621460 0.972303 Ca\n0.499827 0.380214 0.512367 Ca\n0.520270 0.859099 0.979762 Ca\n0.487373 0.864377 0.508139 Ca\n0.966392 0.389903 0.003515 Ca\n0.957527 0.390986 0.503608 Ca\n0.955165 0.875328 0.996499 Ca\n0.965610 0.869841 0.515366 Ca\n0.235255 0.406761 0.765059 Ca\n0.232525 0.880227 0.278837 Ca\n0.219969 0.871077 0.731389 Ca\n0.756076 0.385091 0.249929 Ca\n0.738428 0.385067 0.754713 Ca\n0.754743 0.863056 0.253982 Ca\n0.733231 0.865867 0.747422 Ca\n0.221892 0.108885 0.733228 Ca\n0.238599 0.623997 0.264626 Ca\n0.267787 0.629444 0.737021 Ca\n0.772374 0.117070 0.248000 Ca\n0.780694 0.124547 0.751106 Ca\n0.780989 0.620748 0.255656 Ca\n0.771734 0.622824 0.755682 Ca\n0.986863 0.990222 0.260954 Ti\n0.236790 0.984800 0.018581 Ti\n0.265990 0.231404 0.941414 Ti\n0.984122 0.254439 0.273602 Ti\n0.990440 0.993339 0.754881 Mn\n0.002969 0.501912 0.251551 Mn\n0.996946 0.500993 0.754299 Mn\n0.507309 0.984545 0.223037 Mn\n0.505110 0.993840 0.728149 Mn\n0.510119 0.495615 0.244056 Mn\n0.495738 0.501995 0.747142 Mn\n0.240359 0.999416 0.512305 Mn\n0.253569 0.520505 0.009612 Mn\n0.237553 0.496651 0.510429 Mn\n0.746222 0.998699 0.991448 Mn\n0.739989 0.996310 0.497410 Mn\n0.753262 0.504500 0.001124 Mn\n0.742995 0.503443 0.503093 Mn\n0.268871 0.246939 0.464884 Mn\n0.261077 0.751012 0.976838 Mn\n0.246203 0.749224 0.500445 Mn\n0.759249 0.250351 0.004053 Mn\n0.746369 0.251080 0.506402 Mn\n0.755390 0.745679 0.000590 Mn\n0.751441 0.746849 0.505063 Mn\n0.995736 0.258136 0.764973 Mn\n0.997690 0.748002 0.263753 Mn\n0.997484 0.749839 0.750341 Mn\n0.522325 0.256199 0.254055 Mn\n0.514529 0.247879 0.751590 Mn\n0.516694 0.752387 0.263371 Mn\n0.503067 0.746841 0.748288 Mn\n0.097972 0.770644 0.608638 O\n0.592737 0.254693 0.098419 O\n0.579082 0.251508 0.587495 O\n0.597335 0.760847 0.112240 O\n0.604507 0.763411 0.599850 O\n0.403879 0.201362 0.350816 O\n0.396944 0.181741 0.862531 O\n0.405293 0.702460 0.365892 O\n0.410250 0.730753 0.899393 O\n0.906519 0.241700 0.412744 O\n0.911903 0.240241 0.923665 O\n0.892611 0.730313 0.407980 O\n0.899712 0.733139 0.902814 O\n0.147665 0.251400 0.318498 O\n0.175888 0.253089 0.802752 O\n0.157718 0.747241 0.338205 O\n0.144976 0.738104 0.849429 O\n0.655323 0.219601 0.344234 O\n0.661194 0.229483 0.858352 O\n0.657755 0.725393 0.351345 O\n0.650712 0.728886 0.857755 O\n0.353115 0.762542 0.641133 O\n0.856639 0.268465 0.154055 O\n0.860310 0.274348 0.656243 O\n0.869030 0.770651 0.142611 O\n0.851203 0.771714 0.646975 O\n0.362675 0.517414 0.161067 O\n0.349545 0.496675 0.643836 O\n0.361592 0.019278 0.135843 O\n0.346262 0.997261 0.657221 O\n0.862501 0.486880 0.144891 O\n0.853324 0.480513 0.644118 O\n0.860291 0.976977 0.149449 O\n0.842865 0.980969 0.641653 O\n0.147153 0.005675 0.362252 O\n0.177543 0.004903 0.867993 O\n0.149287 0.507970 0.357076 O\n0.149071 0.526479 0.863223 O\n0.629358 0.020696 0.335054 O\n0.628243 0.033341 0.834553 O\n0.624379 0.529599 0.363193 O\n0.640437 0.513652 0.856969 O\n0.389898 0.514408 0.900352 O\n0.884641 0.009302 0.389487 O\n0.893091 0.011511 0.897170 O\n0.891655 0.518498 0.389881 O\n0.892132 0.517570 0.896280 O\n0.110770 0.480897 0.106077 O\n0.096818 0.475034 0.617484 O\n0.106304 0.970827 0.112371 O\n0.095804 0.980106 0.620542 O\n0.617844 0.493475 0.110059 O\n0.601338 0.487099 0.609759 O\n0.594827 0.990436 0.077113 O\n0.584420 0.993281 0.574288 O\n0.993641 0.378707 0.280954 O\n0.015795 0.379575 0.799547 O\n0.003952 0.871350 0.291721 O\n0.005816 0.873080 0.793806 O\n0.481633 0.378269 0.289451 O\n0.484044 0.374532 0.762735 O\n0.459196 0.874529 0.287899 O\n0.514264 0.872512 0.774560 O\n0.490063 0.625138 0.720451 O\n0.993565 0.125340 0.227897 O\n0.002236 0.128022 0.736110 O\n0.005804 0.627102 0.216241 O\n0.985387 0.625890 0.717817 O\n0.197035 0.146703 0.029527 O\n0.231830 0.128271 0.528275 O\n0.222461 0.651973 0.060333 O\n0.225310 0.623703 0.523321 O\n0.758334 0.123388 0.037019 O\n0.750480 0.124569 0.534128 O\n0.746439 0.627234 0.039898 O\n0.744441 0.625404 0.544603 O\n0.285658 0.373733 0.482123 O\n0.295427 0.330764 0.020985 O\n0.277925 0.879658 0.477989 O\n0.295060 0.874535 0.000237 O\n0.740896 0.377270 0.463609 O\n0.752196 0.375583 0.972081 O\n0.746373 0.871682 0.462231 O\n0.743811 0.872778 0.962773 O\n","nsites":148,"nelements":5,"elements":["Sr","Ca","Ti","Mn","O"],"chemical_system":"Ca-Mn-O-Sr-Ti","density":3.9622049104073356,"density_atomic":0.07767602323692777,"volume":1905.3498600020976,"volume_molar":7.752895306742517,"formula_full":"Sr4 Ca28 Ti4 Mn28 O84","formula_reduced":"SrCa7TiMn7O21","formula_anonymous":"ABC7D7E21","energy":-1159.28962504,"energy_per_atom":-7.833038007027026,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1054.87762504,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":108.0000005,"is_theoretical":true,"updated_at":"2021-11-28T01:34:59.897000Z","spacegroup":1},{"id":"mp-1247652","created_at":"2022-09-04T14:45:16.178711Z","structure_string":"Ca32 Mn24 Cr8 O84\n1.0\n10.951522 -0.052073 -0.116135\n-0.069486 15.438185 0.003753\n-0.112295 0.004815 10.955820\nCa Mn Cr O\n32 24 8 84\ndirect\n-0.001061 0.110536 0.507457 Ca\n-0.002152 0.109839 0.006754 Ca\n0.010654 0.624709 0.510613 Ca\n0.018407 0.622256 0.990927 Ca\n0.545478 0.126167 0.479920 Ca\n0.544061 0.129312 0.988554 Ca\n0.529238 0.629188 0.511234 Ca\n0.532066 0.622024 0.974069 Ca\n0.509593 0.386063 0.985082 Ca\n0.498550 0.380750 0.512346 Ca\n0.516355 0.861488 0.985742 Ca\n0.492978 0.867376 0.508530 Ca\n0.963078 0.385860 0.006893 Ca\n0.961072 0.386732 0.500416 Ca\n0.957130 0.880505 0.999242 Ca\n0.969436 0.872746 0.508340 Ca\n0.232040 0.391332 0.248548 Ca\n0.233314 0.402104 0.765849 Ca\n0.227046 0.889318 0.268907 Ca\n0.221065 0.873580 0.736873 Ca\n0.742289 0.377749 0.247195 Ca\n0.730737 0.383445 0.749025 Ca\n0.756126 0.869669 0.253793 Ca\n0.737534 0.867310 0.749321 Ca\n0.226604 0.118825 0.239970 Ca\n0.223574 0.113524 0.736550 Ca\n0.238826 0.625392 0.261185 Ca\n0.264381 0.630623 0.739765 Ca\n0.780709 0.118835 0.254129 Ca\n0.780846 0.119346 0.752004 Ca\n0.782548 0.621371 0.255298 Ca\n0.774402 0.623548 0.756097 Ca\n0.001678 0.500797 0.251337 Mn\n0.996468 0.499014 0.755337 Mn\n0.504920 0.987026 0.235414 Mn\n0.507197 0.992654 0.736932 Mn\n0.505166 0.491080 0.243513 Mn\n0.496432 0.501286 0.748738 Mn\n0.252628 0.514531 0.010103 Mn\n0.237915 0.495948 0.509439 Mn\n0.742628 0.000948 0.997548 Mn\n0.746607 0.998098 0.497276 Mn\n0.751296 0.502958 0.000282 Mn\n0.745883 0.502970 0.501148 Mn\n0.260104 0.756618 0.977383 Mn\n0.250404 0.752032 0.497099 Mn\n0.753949 0.249952 0.002954 Mn\n0.754258 0.249683 0.501635 Mn\n0.753729 0.745562 0.000755 Mn\n0.753186 0.746196 0.505224 Mn\n0.998081 0.751023 0.261314 Mn\n0.997921 0.751157 0.750283 Mn\n0.510268 0.253742 0.253579 Mn\n0.513568 0.247824 0.750504 Mn\n0.518383 0.749468 0.262680 Mn\n0.502380 0.747184 0.747433 Mn\n0.995553 0.997803 0.252974 Cr\n0.995593 0.996003 0.753573 Cr\n0.239168 0.996455 0.014136 Cr\n0.238365 0.002208 0.513194 Cr\n0.267596 0.234835 0.946914 Cr\n0.266876 0.241725 0.446761 Cr\n0.988640 0.253082 0.265177 Cr\n0.986751 0.255226 0.766741 Cr\n0.100561 0.770783 0.607199 O\n0.587057 0.261474 0.091284 O\n0.583984 0.253905 0.587144 O\n0.593784 0.754882 0.108372 O\n0.602899 0.762656 0.603373 O\n0.393298 0.182937 0.354093 O\n0.391689 0.183760 0.856753 O\n0.403499 0.701726 0.365803 O\n0.408905 0.731003 0.896321 O\n0.918473 0.237591 0.420877 O\n0.916602 0.235420 0.921646 O\n0.893816 0.730028 0.406838 O\n0.898713 0.732688 0.901681 O\n0.166049 0.251608 0.305017 O\n0.169262 0.250037 0.813781 O\n0.158793 0.748122 0.336508 O\n0.145001 0.735529 0.850470 O\n0.662138 0.225828 0.351169 O\n0.660687 0.225049 0.854665 O\n0.656832 0.721869 0.354541 O\n0.650004 0.727894 0.855426 O\n0.354729 0.767258 0.641918 O\n0.854635 0.276255 0.150044 O\n0.853859 0.278839 0.652404 O\n0.864942 0.771090 0.142133 O\n0.852766 0.770179 0.648652 O\n0.353718 0.509862 0.164084 O\n0.355891 0.485243 0.639795 O\n0.349071 0.008150 0.165320 O\n0.349944 0.002073 0.663896 O\n0.856435 0.482564 0.147458 O\n0.855762 0.479812 0.647855 O\n0.844596 0.979593 0.142598 O\n0.844601 0.978141 0.644933 O\n0.147505 0.014972 0.359831 O\n0.150295 0.009897 0.861274 O\n0.152407 0.509458 0.355051 O\n0.150821 0.524969 0.861028 O\n0.633515 0.024306 0.345274 O\n0.631083 0.031156 0.849027 O\n0.622701 0.527739 0.360645 O\n0.643386 0.518112 0.856104 O\n0.392895 0.509884 0.903888 O\n0.886440 0.016183 0.393871 O\n0.885068 0.014608 0.895647 O\n0.895966 0.520269 0.390106 O\n0.894449 0.517843 0.899269 O\n0.110339 0.477353 0.105128 O\n0.098245 0.473589 0.617942 O\n0.098802 0.973939 0.107481 O\n0.099714 0.979125 0.608738 O\n0.609039 0.487567 0.104574 O\n0.602594 0.486457 0.611469 O\n0.588443 0.992247 0.082148 O\n0.591848 0.993592 0.582593 O\n0.008460 0.379710 0.288226 O\n0.016137 0.379288 0.801688 O\n0.003025 0.872845 0.292165 O\n0.006386 0.871968 0.793709 O\n0.468610 0.376960 0.298239 O\n0.492364 0.374288 0.773885 O\n0.478295 0.871462 0.289756 O\n0.514591 0.872915 0.778624 O\n0.483952 0.624089 0.719070 O\n0.998429 0.128382 0.216787 O\n0.999117 0.129091 0.720193 O\n0.006585 0.627519 0.212730 O\n0.989924 0.624702 0.717635 O\n0.220201 0.138023 0.030960 O\n0.224671 0.137484 0.532012 O\n0.232828 0.652109 0.055249 O\n0.233159 0.622568 0.525515 O\n0.750154 0.125477 0.042205 O\n0.754344 0.124220 0.538504 O\n0.745487 0.624408 0.040540 O\n0.745564 0.624675 0.543865 O\n0.274538 0.361936 0.485826 O\n0.296687 0.334300 0.017701 O\n0.282925 0.884027 0.470790 O\n0.293917 0.877989 0.990509 O\n0.743510 0.377552 0.461910 O\n0.746875 0.376177 0.964871 O\n0.746033 0.872806 0.463544 O\n0.739876 0.873894 0.965762 O\n","nsites":148,"nelements":4,"elements":["Ca","Mn","Cr","O"],"chemical_system":"Ca-Cr-Mn-O","density":3.909929153904707,"density_atomic":0.07991027800163457,"volume":1852.0771507886966,"volume_molar":7.536127905695457,"formula_full":"Ca32 Mn24 Cr8 O84","formula_reduced":"Ca8Mn6Cr2O21","formula_anonymous":"A2B6C8D21","energy":-1153.75011734,"energy_per_atom":-7.795608900945947,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1040.01811734,"band_gap":0.0015,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":111.9999996,"is_theoretical":true,"updated_at":"2021-11-28T01:36:58.824000Z","spacegroup":1},{"id":"mp-556567","created_at":"2022-09-04T14:39:15.790314Z","structure_string":"Ba4 H64 C16 S16 N8 O40\n1.0\n8.171641 0.000000 0.000000\n0.000000 8.313482 0.000000\n0.000000 4.785502 23.410974\nBa H C S N O\n4 64 16 16 8 40\ndirect\n0.314302 0.123593 0.067353 Ba\n0.685698 0.876407 0.932647 Ba\n0.814302 0.876407 0.432647 Ba\n0.185698 0.123593 0.567353 Ba\n0.089484 0.092375 0.805851 H\n0.228678 0.017676 0.434731 H\n0.763086 0.433929 0.247933 H\n0.282649 0.502109 0.184184 H\n0.212977 0.750929 0.926039 H\n0.259373 0.534528 0.938782 H\n0.905128 0.096619 0.763666 H\n0.601247 0.844238 0.085030 H\n0.910516 0.907625 0.194149 H\n0.497789 0.606416 0.871380 H\n0.094872 0.903381 0.236334 H\n0.736914 0.433929 0.747933 H\n0.002211 0.606416 0.371380 H\n0.101247 0.155762 0.414970 H\n0.602168 0.930763 0.767377 H\n0.712977 0.249071 0.573961 H\n0.067446 0.442068 0.738834 H\n0.567446 0.557932 0.761166 H\n0.728678 0.982324 0.065269 H\n0.029416 0.522187 0.122303 H\n0.263086 0.566071 0.252067 H\n0.430397 0.684456 0.660422 H\n0.502211 0.393584 0.128620 H\n0.066880 0.604649 0.961877 H\n0.638077 0.644503 0.640663 H\n0.997789 0.393584 0.628620 H\n0.217351 0.502109 0.684184 H\n0.621469 0.252402 0.155218 H\n0.861923 0.644503 0.140663 H\n0.932554 0.557932 0.261166 H\n0.236914 0.566071 0.752067 H\n0.740627 0.465472 0.061218 H\n0.566880 0.395351 0.538123 H\n0.970584 0.477813 0.877697 H\n0.410516 0.092375 0.305851 H\n0.102168 0.069237 0.732623 H\n0.433120 0.604649 0.461877 H\n0.361923 0.355497 0.359337 H\n0.771322 0.982324 0.565269 H\n0.398753 0.155762 0.914970 H\n0.397832 0.069237 0.232623 H\n0.405128 0.903381 0.736334 H\n0.878531 0.252402 0.655218 H\n0.930397 0.315544 0.839578 H\n0.787023 0.249071 0.073961 H\n0.287023 0.750929 0.426039 H\n0.138077 0.355497 0.859337 H\n0.271322 0.017676 0.934731 H\n0.759373 0.465472 0.561218 H\n0.898753 0.844238 0.585030 H\n0.717351 0.497891 0.815816 H\n0.933120 0.395351 0.038123 H\n0.529416 0.477813 0.377697 H\n0.121469 0.747598 0.344782 H\n0.594872 0.096619 0.263666 H\n0.897832 0.930763 0.267377 H\n0.470584 0.522187 0.622303 H\n0.069603 0.684456 0.160422 H\n0.589484 0.907625 0.694149 H\n0.240627 0.534528 0.438782 H\n0.569603 0.315544 0.339578 H\n0.782649 0.497891 0.315816 H\n0.432554 0.442068 0.238834 H\n0.378531 0.747598 0.844782 H\n0.528353 0.954863 0.728347 C\n0.991615 0.643655 0.128734 C\n0.847604 0.460681 0.280407 C\n0.196953 0.632386 0.954963 C\n0.491615 0.356345 0.371266 C\n0.152396 0.539319 0.719593 C\n0.652396 0.460681 0.780407 C\n0.471647 0.045137 0.271653 C\n0.971647 0.954863 0.228347 C\n0.508385 0.643655 0.628734 C\n0.008385 0.356345 0.871266 C\n0.803047 0.367614 0.045037 C\n0.028353 0.045137 0.771653 C\n0.347604 0.539319 0.219593 C\n0.696953 0.367614 0.545037 C\n0.303047 0.632386 0.454963 C\n0.211462 0.640649 0.521512 S\n0.483546 0.788412 0.563845 S\n0.509369 0.170272 0.704361 S\n0.535878 0.280726 0.807278 S\n0.990631 0.170272 0.204361 S\n0.711462 0.359351 0.978488 S\n0.009369 0.829728 0.795639 S\n0.035878 0.719274 0.692722 S\n0.490631 0.829728 0.295639 S\n0.964122 0.280726 0.307278 S\n0.983546 0.211588 0.936155 S\n0.016454 0.788412 0.063845 S\n0.788538 0.359351 0.478488 S\n0.464122 0.719274 0.192722 S\n0.288538 0.640649 0.021512 S\n0.516454 0.211588 0.436155 S\n0.204206 0.790670 0.044607 N\n0.704206 0.209330 0.455393 N\n0.429560 0.242932 0.755439 N\n0.295794 0.790670 0.544607 N\n0.929560 0.757068 0.744561 N\n0.795794 0.209330 0.955393 N\n0.570440 0.757068 0.244561 N\n0.070440 0.242932 0.255439 N\n0.486827 0.725641 0.862727 O\n0.259511 0.481729 0.059728 O\n0.609757 0.801521 0.342185 O\n0.079387 0.326120 0.348760 O\n0.740489 0.518271 0.940272 O\n0.013173 0.725641 0.362727 O\n0.390243 0.198479 0.657815 O\n0.325477 0.765762 0.310981 O\n0.884692 0.951827 0.559086 O\n0.674523 0.234238 0.689019 O\n0.115308 0.048173 0.440914 O\n0.759511 0.518271 0.440272 O\n0.384692 0.048173 0.940914 O\n0.513173 0.274359 0.137273 O\n0.902546 0.740841 0.022589 O\n0.987195 0.951659 0.076730 O\n0.174523 0.765762 0.810981 O\n0.579387 0.673880 0.151240 O\n0.849143 0.148759 0.331455 O\n0.420613 0.326120 0.848760 O\n0.150857 0.851241 0.668545 O\n0.920613 0.673880 0.651240 O\n0.097454 0.259159 0.977411 O\n0.012805 0.048341 0.923270 O\n0.615308 0.951827 0.059086 O\n0.040366 0.686232 0.511187 O\n0.825477 0.234238 0.189019 O\n0.240489 0.481729 0.559728 O\n0.402546 0.259159 0.477411 O\n0.890243 0.801521 0.842185 O\n0.597454 0.740841 0.522589 O\n0.459634 0.686232 0.011187 O\n0.109757 0.198479 0.157815 O\n0.487195 0.048341 0.423270 O\n0.349143 0.851241 0.168545 O\n0.512805 0.951659 0.576730 O\n0.540366 0.313768 0.988813 O\n0.650857 0.148759 0.831455 O\n0.959634 0.313768 0.488813 O\n0.986827 0.274359 0.637273 O\n","nsites":148,"nelements":6,"elements":["Ba","H","C","S","N","O"],"chemical_system":"Ba-C-H-N-O-S","density":2.1623670681942686,"density_atomic":0.09305720263074148,"volume":1590.4196109061647,"volume_molar":6.471439705636051,"formula_full":"Ba4 H64 C16 S16 N8 O40","formula_reduced":"BaH16C4S4(NO5)2","formula_anonymous":"AB2C4D4E10F16","energy":-840.5374966200001,"energy_per_atom":-5.679307409594595,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-810.16949662,"band_gap":5.4501,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.3534942,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.910000Z","spacegroup":14},{"id":"mp-740758","created_at":"2022-09-04T14:48:01.619959Z","structure_string":"H8 Os16 Pt4 C60 O60\n1.0\n8.975831 0.000000 0.000000\n0.000000 13.465683 0.000000\n0.000000 0.311284 20.511188\nH Os Pt C O\n8 16 4 60 60\ndirect\n0.664183 0.149937 0.187328 H\n0.164183 0.850063 0.312672 H\n0.335817 0.850063 0.812672 H\n0.835817 0.149937 0.687328 H\n0.737076 0.330859 0.198775 H\n0.237076 0.669141 0.301225 H\n0.262924 0.669141 0.801225 H\n0.762924 0.330859 0.698775 H\n0.498939 0.157220 0.132765 Os\n0.998939 0.842780 0.367235 Os\n0.501061 0.842780 0.867235 Os\n0.001061 0.157220 0.632765 Os\n0.600487 0.365297 0.133985 Os\n0.100487 0.634703 0.366015 Os\n0.399513 0.634703 0.866015 Os\n0.899513 0.365297 0.633985 Os\n0.655517 0.238759 0.253022 Os\n0.155517 0.761241 0.246978 Os\n0.344483 0.761241 0.746978 Os\n0.844483 0.238759 0.753022 Os\n0.736090 0.220337 0.041890 Os\n0.236090 0.779663 0.458110 Os\n0.263910 0.779663 0.958110 Os\n0.763910 0.220337 0.541890 Os\n0.372205 0.299090 0.218836 Pt\n0.872205 0.700910 0.281164 Pt\n0.627795 0.700910 0.781164 Pt\n0.127795 0.299090 0.718836 Pt\n0.306284 0.302127 0.307301 C\n0.806284 0.697873 0.192699 C\n0.693716 0.697873 0.692699 C\n0.193716 0.302127 0.807301 C\n0.197387 0.337048 0.170845 C\n0.697387 0.662952 0.329155 C\n0.802613 0.662952 0.829155 C\n0.302613 0.337048 0.670845 C\n0.358749 0.094785 0.191199 C\n0.858749 0.905215 0.308801 C\n0.641251 0.905215 0.808801 C\n0.141251 0.094785 0.691199 C\n0.353805 0.177200 0.065814 C\n0.853805 0.822800 0.434186 C\n0.646195 0.822800 0.934186 C\n0.146195 0.177200 0.565814 C\n0.559536 0.032385 0.100116 C\n0.059536 0.967615 0.399884 C\n0.440464 0.967615 0.899884 C\n0.940464 0.032385 0.600116 C\n0.538545 0.467195 0.192043 C\n0.038545 0.532805 0.307957 C\n0.461455 0.532805 0.807957 C\n0.961455 0.467195 0.692043 C\n0.461406 0.411817 0.070935 C\n0.961406 0.588183 0.429065 C\n0.538594 0.588183 0.929065 C\n0.038594 0.411817 0.570935 C\n0.764051 0.440048 0.099185 C\n0.264051 0.559952 0.400815 C\n0.235949 0.559952 0.900815 C\n0.735949 0.440048 0.599185 C\n0.853975 0.192845 0.271759 C\n0.353975 0.807155 0.228241 C\n0.146025 0.807155 0.728241 C\n0.646025 0.192845 0.771759 C\n0.671982 0.341523 0.315656 C\n0.171982 0.658477 0.184344 C\n0.328018 0.658477 0.684344 C\n0.828018 0.341523 0.815656 C\n0.563598 0.148862 0.313781 C\n0.063598 0.851138 0.186219 C\n0.436402 0.851138 0.686219 C\n0.936402 0.148862 0.813781 C\n0.872892 0.171637 0.108566 C\n0.372892 0.828363 0.391434 C\n0.127108 0.828363 0.891434 C\n0.627108 0.171637 0.608566 C\n0.589568 0.270698 0.979392 C\n0.089568 0.729302 0.520608 C\n0.410432 0.729302 0.020608 C\n0.910432 0.270698 0.479392 C\n0.893684 0.295727 0.002323 C\n0.393684 0.704273 0.497677 C\n0.106316 0.704273 0.997677 C\n0.606316 0.295727 0.502323 C\n0.766942 0.104023 0.992049 C\n0.266942 0.895977 0.507951 C\n0.233058 0.895977 0.007951 C\n0.733058 0.104023 0.492049 C\n0.262834 0.301065 0.360421 O\n0.762834 0.698935 0.139579 O\n0.737166 0.698935 0.639579 O\n0.237166 0.301065 0.860421 O\n0.091228 0.358598 0.142107 O\n0.591228 0.641402 0.357893 O\n0.908772 0.641402 0.857893 O\n0.408772 0.358598 0.642107 O\n0.276566 0.045598 0.221604 O\n0.776566 0.954402 0.278396 O\n0.723434 0.954402 0.778396 O\n0.223434 0.045598 0.721604 O\n0.263399 0.192866 0.026181 O\n0.763399 0.807134 0.473819 O\n0.736601 0.807134 0.973819 O\n0.236601 0.192866 0.526181 O\n0.590545 0.953136 0.082165 O\n0.090545 0.046864 0.417835 O\n0.409455 0.046864 0.917835 O\n0.909455 0.953136 0.582165 O\n0.514059 0.537004 0.223447 O\n0.014059 0.462996 0.276553 O\n0.485941 0.462996 0.776553 O\n0.985941 0.537004 0.723447 O\n0.369031 0.442571 0.036304 O\n0.869031 0.557429 0.463696 O\n0.630969 0.557429 0.963696 O\n0.130969 0.442571 0.536304 O\n0.862010 0.490734 0.082538 O\n0.362010 0.509266 0.417462 O\n0.137990 0.509266 0.917462 O\n0.637990 0.490734 0.582538 O\n0.970666 0.164942 0.288804 O\n0.470666 0.835058 0.211196 O\n0.029334 0.835058 0.711196 O\n0.529334 0.164942 0.788804 O\n0.688346 0.406141 0.351653 O\n0.188346 0.593859 0.148347 O\n0.311654 0.593859 0.648347 O\n0.811654 0.406141 0.851653 O\n0.503379 0.097875 0.351372 O\n0.003379 0.902125 0.148628 O\n0.496621 0.902125 0.648628 O\n0.996621 0.097875 0.851372 O\n0.963423 0.139788 0.143162 O\n0.463423 0.860212 0.356838 O\n0.036577 0.860212 0.856838 O\n0.536577 0.139788 0.643162 O\n0.511224 0.300032 0.938613 O\n0.011224 0.699968 0.561387 O\n0.488776 0.699968 0.061387 O\n0.988776 0.300032 0.438613 O\n0.993180 0.337619 0.978326 O\n0.493180 0.662381 0.521674 O\n0.006820 0.662381 0.021674 O\n0.506820 0.337619 0.478326 O\n0.788119 0.034230 0.960474 O\n0.288119 0.965770 0.539526 O\n0.211881 0.965770 0.039526 O\n0.711881 0.034230 0.460474 O\n","nsites":148,"nelements":5,"elements":["H","Os","Pt","C","O"],"chemical_system":"C-H-O-Os-Pt","density":3.6924825112159487,"density_atomic":0.059699108642817245,"volume":2479.0989909998725,"volume_molar":10.087488568767032,"formula_full":"H8 Os16 Pt4 C60 O60","formula_reduced":"H2Os4Pt(CO)15","formula_anonymous":"AB2C4D15E15","energy":-1212.31836716,"energy_per_atom":-8.191340318648649,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1171.09836716,"band_gap":1.8919,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.009017,"is_theoretical":false,"updated_at":"2021-11-28T01:38:28.469000Z","spacegroup":14},{"id":"mp-1215159","created_at":"2022-09-04T14:39:22.215865Z","structure_string":"Ba12 Na4 Mn16 Si24 O92\n1.0\n0.000000 0.000000 -7.115766\n0.000000 -12.694901 -0.000000\n-23.197250 0.000000 0.000000\nBa Na Mn Si O\n12 4 16 24 92\ndirect\n0.987413 0.489314 0.798385 Ba\n0.012587 0.510686 0.201615 Ba\n0.487413 0.510686 0.701615 Ba\n0.012587 0.989314 0.201615 Ba\n0.512587 0.489314 0.298385 Ba\n0.987413 0.010686 0.798385 Ba\n0.512587 0.010686 0.298385 Ba\n0.487413 0.989314 0.701615 Ba\n0.978691 0.750000 0.501827 Ba\n0.021309 0.250000 0.498173 Ba\n0.478691 0.250000 0.998173 Ba\n0.521309 0.750000 0.001827 Ba\n0.107067 0.750000 0.908869 Na\n0.892933 0.250000 0.091131 Na\n0.607067 0.250000 0.591131 Na\n0.392933 0.750000 0.408869 Na\n0.991334 0.886347 0.659207 Mn\n0.008666 0.113653 0.340793 Mn\n0.491334 0.113653 0.840793 Mn\n0.008666 0.386347 0.340793 Mn\n0.508666 0.886347 0.159207 Mn\n0.991334 0.613653 0.659207 Mn\n0.508666 0.613653 0.159207 Mn\n0.491334 0.386347 0.840793 Mn\n0.506436 0.871206 0.848979 Mn\n0.493564 0.128794 0.151021 Mn\n0.006436 0.128794 0.651021 Mn\n0.493564 0.371206 0.151021 Mn\n0.993564 0.871206 0.348979 Mn\n0.506436 0.628794 0.848979 Mn\n0.993564 0.628794 0.348979 Mn\n0.006436 0.371206 0.651021 Mn\n0.777854 0.750000 0.761753 Si\n0.222146 0.250000 0.238247 Si\n0.277854 0.250000 0.738247 Si\n0.722146 0.750000 0.261753 Si\n0.801291 0.473059 0.935813 Si\n0.198709 0.526941 0.064186 Si\n0.301291 0.526941 0.564187 Si\n0.198709 0.973059 0.064186 Si\n0.698709 0.473059 0.435814 Si\n0.801291 0.026941 0.935813 Si\n0.698709 0.026941 0.435814 Si\n0.301291 0.973059 0.564187 Si\n0.748620 0.993294 0.562600 Si\n0.251380 0.006706 0.437400 Si\n0.248620 0.006706 0.937400 Si\n0.251380 0.493294 0.437400 Si\n0.751380 0.993294 0.062600 Si\n0.748620 0.506706 0.562600 Si\n0.751380 0.506706 0.062600 Si\n0.248620 0.493294 0.937400 Si\n0.176496 0.750000 0.760751 Si\n0.823504 0.250000 0.239249 Si\n0.676496 0.250000 0.739249 Si\n0.323504 0.750000 0.260751 Si\n0.668405 0.859455 0.776276 O\n0.331595 0.140545 0.223724 O\n0.168405 0.140545 0.723724 O\n0.331595 0.359455 0.223724 O\n0.831595 0.859455 0.276276 O\n0.668405 0.640545 0.776276 O\n0.831595 0.640545 0.276276 O\n0.168405 0.359455 0.723724 O\n0.476988 0.993605 0.419912 O\n0.523012 0.006395 0.580088 O\n0.976988 0.006395 0.080088 O\n0.523012 0.493605 0.580088 O\n0.023012 0.993605 0.919912 O\n0.476988 0.506395 0.419912 O\n0.023012 0.506395 0.919912 O\n0.976988 0.493605 0.080088 O\n0.337141 0.750000 0.811490 O\n0.662859 0.250000 0.188510 O\n0.837141 0.250000 0.688510 O\n0.162859 0.750000 0.311490 O\n0.677692 0.358121 0.778958 O\n0.322308 0.641879 0.221042 O\n0.177692 0.641879 0.721042 O\n0.322308 0.858121 0.221042 O\n0.822308 0.358121 0.278958 O\n0.677692 0.141879 0.778958 O\n0.822308 0.141879 0.278958 O\n0.177692 0.858121 0.721042 O\n0.876378 0.487645 0.688871 O\n0.123621 0.512355 0.311129 O\n0.376379 0.512355 0.811129 O\n0.123621 0.987645 0.311129 O\n0.623622 0.487645 0.188871 O\n0.876378 0.012355 0.688871 O\n0.623622 0.012355 0.188871 O\n0.376379 0.987645 0.811129 O\n0.344472 0.893692 0.920190 O\n0.655528 0.106308 0.079810 O\n0.844472 0.106308 0.579810 O\n0.655528 0.393692 0.079810 O\n0.155528 0.893692 0.420190 O\n0.344472 0.606308 0.920190 O\n0.155528 0.606308 0.420190 O\n0.844472 0.393692 0.579810 O\n0.021209 0.750000 0.007985 O\n0.978791 0.250000 0.992015 O\n0.521209 0.250000 0.492015 O\n0.478791 0.750000 0.507985 O\n0.738767 0.958424 0.993697 O\n0.261233 0.041576 0.006303 O\n0.238767 0.041576 0.506303 O\n0.261233 0.458424 0.006303 O\n0.761233 0.958424 0.493697 O\n0.738767 0.541576 0.993697 O\n0.761233 0.541576 0.493697 O\n0.238767 0.458424 0.506303 O\n0.685956 0.991020 0.877295 O\n0.314044 0.008980 0.122705 O\n0.185956 0.008980 0.622705 O\n0.314044 0.491020 0.122705 O\n0.814044 0.991020 0.377295 O\n0.685956 0.508980 0.877295 O\n0.814044 0.508980 0.377295 O\n0.185956 0.491020 0.622705 O\n0.620941 0.750000 0.883283 O\n0.379059 0.250000 0.116717 O\n0.120941 0.250000 0.616717 O\n0.879059 0.750000 0.383283 O\n0.978973 0.750000 0.800523 O\n0.021027 0.250000 0.199477 O\n0.478973 0.250000 0.699477 O\n0.521027 0.750000 0.300523 O\n0.839804 0.888742 0.593387 O\n0.160196 0.111258 0.406613 O\n0.339804 0.111258 0.906613 O\n0.160196 0.388742 0.406613 O\n0.660196 0.888742 0.093387 O\n0.839804 0.611258 0.593387 O\n0.660196 0.611258 0.093387 O\n0.339804 0.388742 0.906613 O\n0.848528 0.750000 0.693110 O\n0.151472 0.250000 0.306890 O\n0.348528 0.250000 0.806890 O\n0.651472 0.750000 0.193110 O\n0.761212 0.350792 0.944790 O\n0.238788 0.649208 0.055210 O\n0.261212 0.649208 0.555210 O\n0.238788 0.850792 0.055210 O\n0.738788 0.350792 0.444790 O\n0.761212 0.149208 0.944790 O\n0.738788 0.149208 0.444790 O\n0.261212 0.850792 0.555210 O\n","nsites":148,"nelements":5,"elements":["Ba","Na","Mn","Si","O"],"chemical_system":"Ba-Mn-Na-O-Si","density":3.7758468376972614,"density_atomic":0.0706275654089688,"volume":2095.499103544151,"volume_molar":8.52661524594371,"formula_full":"Ba12 Na4 Mn16 Si24 O92","formula_reduced":"Ba3NaMn4Si6O23","formula_anonymous":"AB3C4D6E23","energy":-1159.74119057,"energy_per_atom":-7.836089125472974,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1069.84919057,"band_gap":0.1162999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":68.0000028,"is_theoretical":true,"updated_at":"2021-11-28T01:34:24.466000Z","spacegroup":62},{"id":"mp-1247570","created_at":"2022-09-04T14:46:06.327389Z","structure_string":"Sr4 Ca28 Ti8 Mn24 O84\n1.0\n11.101411 -0.049670 -0.112334\n-0.067697 15.635276 -0.034148\n-0.109354 -0.022672 11.088522\nSr Ca Ti Mn O\n4 28 8 24 84\ndirect\n0.979106 0.120867 0.529038 Sr\n0.510441 0.385106 0.988317 Sr\n0.241199 0.387827 0.225311 Sr\n0.228908 0.124142 0.218700 Sr\n0.979330 0.115925 0.015651 Ca\n0.993593 0.622549 0.510872 Ca\n0.014716 0.619380 0.003029 Ca\n0.536561 0.117008 0.480475 Ca\n0.540759 0.119497 0.985725 Ca\n0.533487 0.629471 0.512451 Ca\n0.533156 0.623682 0.971762 Ca\n0.495500 0.380673 0.523409 Ca\n0.521677 0.854336 0.976577 Ca\n0.498902 0.861085 0.496380 Ca\n0.968090 0.394702 0.006355 Ca\n0.954556 0.388537 0.508695 Ca\n0.956601 0.870416 0.994791 Ca\n0.965156 0.865245 0.511607 Ca\n0.239237 0.406651 0.754976 Ca\n0.236594 0.879276 0.276874 Ca\n0.228798 0.856213 0.732214 Ca\n0.761297 0.394647 0.257319 Ca\n0.733716 0.388219 0.761684 Ca\n0.743911 0.858296 0.247324 Ca\n0.721591 0.864842 0.738571 Ca\n0.227659 0.113816 0.735122 Ca\n0.234093 0.621723 0.266583 Ca\n0.268094 0.627397 0.735335 Ca\n0.761165 0.114202 0.242754 Ca\n0.769548 0.126502 0.755395 Ca\n0.780502 0.622493 0.260264 Ca\n0.772854 0.624507 0.758534 Ca\n0.987479 0.992674 0.258750 Ti\n0.988791 0.990924 0.759624 Ti\n0.248788 0.979738 0.013289 Ti\n0.239990 0.997557 0.512684 Ti\n0.264383 0.239268 0.931936 Ti\n0.255983 0.244597 0.447757 Ti\n0.972574 0.253211 0.273505 Ti\n0.998033 0.260324 0.784741 Ti\n0.005453 0.501207 0.251894 Mn\n0.998097 0.501993 0.756410 Mn\n0.499811 0.986873 0.215798 Mn\n0.501310 0.996364 0.722212 Mn\n0.508775 0.492404 0.247196 Mn\n0.497281 0.503232 0.748623 Mn\n0.255079 0.521558 0.004104 Mn\n0.230623 0.495715 0.509588 Mn\n0.744478 0.994952 0.986681 Mn\n0.740973 0.994798 0.487699 Mn\n0.753425 0.505200 0.004986 Mn\n0.742545 0.501281 0.508495 Mn\n0.261256 0.748089 0.981756 Mn\n0.248949 0.742999 0.496063 Mn\n0.749881 0.250628 0.009367 Mn\n0.736910 0.248154 0.503314 Mn\n0.756406 0.744801 0.999124 Mn\n0.751999 0.746438 0.504297 Mn\n0.001719 0.751422 0.265004 Mn\n0.001442 0.747050 0.750094 Mn\n0.514170 0.258862 0.264111 Mn\n0.512908 0.248456 0.752297 Mn\n0.505019 0.752365 0.264022 Mn\n0.500262 0.745396 0.745518 Mn\n0.105508 0.772023 0.597347 O\n0.562781 0.248017 0.104304 O\n0.577766 0.248851 0.586747 O\n0.592767 0.760450 0.117228 O\n0.606073 0.763629 0.601695 O\n0.388043 0.197844 0.367485 O\n0.393526 0.182885 0.859569 O\n0.397453 0.706470 0.380815 O\n0.407170 0.730236 0.891362 O\n0.902515 0.244894 0.417831 O\n0.932945 0.245395 0.930520 O\n0.892540 0.732097 0.407042 O\n0.904316 0.731321 0.898597 O\n0.152989 0.252490 0.315496 O\n0.179601 0.258614 0.788222 O\n0.162932 0.749846 0.337361 O\n0.150332 0.737312 0.844463 O\n0.645260 0.212175 0.344753 O\n0.661776 0.234175 0.856875 O\n0.652234 0.725917 0.355924 O\n0.644810 0.731547 0.855152 O\n0.351768 0.754206 0.637726 O\n0.840319 0.261989 0.167652 O\n0.878653 0.263351 0.666976 O\n0.875134 0.772575 0.143671 O\n0.853972 0.774206 0.646976 O\n0.366196 0.517216 0.157954 O\n0.354595 0.495113 0.630873 O\n0.372137 0.041189 0.095664 O\n0.369716 0.045231 0.605421 O\n0.866799 0.491204 0.146148 O\n0.853074 0.477252 0.648151 O\n0.863769 0.975938 0.152819 O\n0.864370 0.982549 0.654185 O\n0.176890 0.015066 0.359176 O\n0.212005 0.993563 0.854603 O\n0.152453 0.498297 0.352685 O\n0.153941 0.527076 0.857868 O\n0.623341 0.021641 0.336378 O\n0.629724 0.034598 0.835490 O\n0.622807 0.526744 0.367495 O\n0.642682 0.513279 0.862990 O\n0.394200 0.516828 0.896375 O\n0.894164 0.011331 0.393943 O\n0.902107 0.005006 0.903174 O\n0.881069 0.510501 0.397203 O\n0.893470 0.518621 0.898549 O\n0.114925 0.483105 0.098250 O\n0.095205 0.471132 0.617993 O\n0.115497 0.984945 0.110539 O\n0.114567 0.987253 0.615918 O\n0.621878 0.486698 0.119683 O\n0.605813 0.485370 0.613343 O\n0.602649 0.980137 0.075839 O\n0.600580 0.979683 0.578776 O\n0.993787 0.372184 0.271232 O\n0.016397 0.378487 0.803850 O\n0.018350 0.877528 0.293670 O\n0.019063 0.875876 0.789924 O\n0.463143 0.377571 0.302187 O\n0.484900 0.376005 0.762386 O\n0.449999 0.871468 0.279132 O\n0.495593 0.871742 0.768651 O\n0.494413 0.623789 0.718160 O\n0.993960 0.127633 0.230438 O\n0.012176 0.120921 0.757433 O\n0.007425 0.629624 0.228794 O\n0.986357 0.625125 0.715384 O\n0.177837 0.163645 0.014397 O\n0.193216 0.163875 0.542612 O\n0.219687 0.648073 0.065548 O\n0.214450 0.617167 0.517549 O\n0.756882 0.122566 0.031450 O\n0.747277 0.123674 0.540201 O\n0.742873 0.625936 0.042101 O\n0.750267 0.625289 0.546012 O\n0.276562 0.352427 0.508115 O\n0.293002 0.338595 0.010165 O\n0.288751 0.888906 0.489218 O\n0.298818 0.869725 0.032787 O\n0.736651 0.371903 0.470068 O\n0.754438 0.376616 0.977782 O\n0.751467 0.870825 0.458014 O\n0.748569 0.870576 0.956052 O\n","nsites":148,"nelements":5,"elements":["Sr","Ca","Ti","Mn","O"],"chemical_system":"Ca-Mn-O-Sr-Ti","density":3.898501707868287,"density_atomic":0.07690562307133553,"volume":1924.4366548167654,"volume_molar":7.830559742574388,"formula_full":"Sr4 Ca28 Ti8 Mn24 O84","formula_reduced":"SrCa7Ti2Mn6O21","formula_anonymous":"AB2C6D7E21","energy":-1174.63792823,"energy_per_atom":-7.93674275831081,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1076.89792823,"band_gap":0.0780999999999996,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":96.0000009,"is_theoretical":true,"updated_at":"2021-11-28T01:37:19.481000Z","spacegroup":1}]}