HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12111",
"results": [
{
"id": "mp-1247668",
"created_at": "2022-09-04T14:44:00.585626Z",
"structure_string": "Ca32 Mn28 Al4 O90\n1.0\n10.887831 0.003382 -0.076352\n0.005266 15.149936 0.002955\n-0.075171 0.002416 10.746709\nCa Mn Al O\n32 28 4 90\ndirect\n0.013340 0.116501 0.495613 Ca\n0.018158 0.115802 0.996952 Ca\n0.021522 0.627892 0.497638 Ca\n0.022128 0.626151 0.994589 Ca\n0.534360 0.124432 0.496045 Ca\n0.526184 0.124751 0.995074 Ca\n0.527427 0.632796 0.508220 Ca\n0.525685 0.625578 0.979236 Ca\n0.484288 0.372639 0.994871 Ca\n0.491071 0.371674 0.506406 Ca\n0.478917 0.873757 0.999761 Ca\n0.479047 0.873171 0.509093 Ca\n0.971454 0.380138 0.002115 Ca\n0.964299 0.382481 0.500420 Ca\n0.977839 0.874456 0.005316 Ca\n0.973803 0.873101 0.504357 Ca\n0.234182 0.379653 0.247354 Ca\n0.232028 0.389756 0.765765 Ca\n0.231497 0.876342 0.244916 Ca\n0.228637 0.873911 0.748370 Ca\n0.729731 0.367089 0.240676 Ca\n0.728355 0.375301 0.748121 Ca\n0.730158 0.875173 0.245244 Ca\n0.727028 0.875312 0.743484 Ca\n0.262530 0.124894 0.238388 Ca\n0.267631 0.116752 0.759253 Ca\n0.245811 0.633383 0.245150 Ca\n0.270337 0.628228 0.754340 Ca\n0.773062 0.120144 0.256934 Ca\n0.776525 0.122933 0.755717 Ca\n0.779771 0.626168 0.256508 Ca\n0.774627 0.626745 0.753679 Ca\n0.003816 0.001848 0.249459 Mn\n0.997326 0.997888 0.750268 Mn\n0.000795 0.497694 0.250178 Mn\n0.996443 0.499250 0.750250 Mn\n0.497550 0.000953 0.745687 Mn\n0.510075 0.489454 0.239513 Mn\n0.500377 0.499725 0.748139 Mn\n0.251111 0.001099 0.002553 Mn\n0.249772 0.500833 0.003148 Mn\n0.240304 0.497917 0.507850 Mn\n0.750265 0.998606 0.996984 Mn\n0.748087 0.999754 0.497861 Mn\n0.751850 0.501235 0.997813 Mn\n0.746756 0.501924 0.499813 Mn\n0.250745 0.242363 0.471949 Mn\n0.249770 0.751016 0.999228 Mn\n0.251324 0.750918 0.498339 Mn\n0.756049 0.246459 0.005988 Mn\n0.750859 0.249682 0.502628 Mn\n0.749828 0.750179 0.000255 Mn\n0.750400 0.750606 0.498342 Mn\n0.998024 0.249369 0.760993 Mn\n0.999602 0.752626 0.250387 Mn\n0.999718 0.750478 0.749688 Mn\n0.498870 0.245106 0.249568 Mn\n0.513662 0.245058 0.753771 Mn\n0.498804 0.760121 0.253693 Mn\n0.499604 0.751347 0.750368 Mn\n0.515086 0.000623 0.230283 Al\n0.228844 0.995109 0.513909 Al\n0.271499 0.246596 0.983281 Al\n0.982167 0.249224 0.269964 Al\n0.105614 0.769713 0.104764 O\n0.106033 0.770388 0.603372 O\n0.601509 0.269203 0.107337 O\n0.604672 0.266858 0.603910 O\n0.601309 0.766596 0.104677 O\n0.603984 0.767702 0.603775 O\n0.407674 0.224888 0.400992 O\n0.400242 0.230520 0.885550 O\n0.392989 0.718280 0.388836 O\n0.394285 0.731481 0.895486 O\n0.894850 0.232171 0.407373 O\n0.899994 0.230007 0.910464 O\n0.894824 0.730227 0.394312 O\n0.894700 0.729157 0.896076 O\n0.135098 0.231846 0.341235 O\n0.155859 0.237126 0.846084 O\n0.141975 0.732421 0.357635 O\n0.145706 0.731291 0.852919 O\n0.649824 0.228399 0.350286 O\n0.657456 0.227729 0.861398 O\n0.642685 0.728342 0.353024 O\n0.644650 0.729013 0.854053 O\n0.347760 0.266108 0.144251 O\n0.353455 0.762017 0.147659 O\n0.355964 0.770978 0.644128 O\n0.868064 0.271074 0.147906 O\n0.861830 0.275675 0.644660 O\n0.854019 0.770507 0.147423 O\n0.854871 0.771841 0.644934 O\n0.355573 0.498429 0.163176 O\n0.360356 0.478434 0.637980 O\n0.356627 0.985127 0.147391 O\n0.356075 0.982578 0.631709 O\n0.852232 0.479835 0.150370 O\n0.850553 0.478509 0.646288 O\n0.857604 0.978288 0.144595 O\n0.852631 0.979208 0.645937 O\n0.153619 0.021218 0.359987 O\n0.142732 0.017664 0.855323 O\n0.155562 0.514691 0.353065 O\n0.148834 0.518773 0.853780 O\n0.637016 0.024088 0.357479 O\n0.643111 0.023467 0.851376 O\n0.625014 0.530788 0.355836 O\n0.647109 0.520275 0.850195 O\n0.392547 0.021732 0.894326 O\n0.394562 0.512916 0.898124 O\n0.893720 0.018987 0.391377 O\n0.892875 0.020405 0.893252 O\n0.896754 0.518122 0.396159 O\n0.897424 0.518512 0.899666 O\n0.105305 0.478741 0.105782 O\n0.096780 0.476616 0.610339 O\n0.106707 0.981404 0.105291 O\n0.097834 0.978754 0.608584 O\n0.604334 0.484977 0.094722 O\n0.602099 0.483271 0.601215 O\n0.610102 0.978481 0.098305 O\n0.602975 0.980650 0.601763 O\n0.017042 0.371756 0.281691 O\n0.015966 0.374322 0.787824 O\n0.012729 0.876526 0.290120 O\n0.010333 0.874680 0.791803 O\n0.500435 0.371857 0.294879 O\n0.501444 0.372101 0.778135 O\n0.497365 0.890686 0.294821 O\n0.508899 0.876245 0.786779 O\n0.482969 0.120102 0.218641 O\n0.482528 0.126335 0.703694 O\n0.486894 0.625208 0.717693 O\n0.993221 0.128614 0.212512 O\n0.994774 0.126750 0.710150 O\n0.998843 0.624755 0.212793 O\n0.989988 0.624891 0.710967 O\n0.233119 0.131638 0.030460 O\n0.236847 0.126920 0.538351 O\n0.238456 0.625009 0.033735 O\n0.244455 0.623667 0.536684 O\n0.741305 0.122897 0.044615 O\n0.744979 0.125578 0.542052 O\n0.738764 0.625835 0.041094 O\n0.743738 0.625840 0.538217 O\n0.265909 0.366581 0.480867 O\n0.253183 0.371060 0.981172 O\n0.263249 0.878309 0.460635 O\n0.262745 0.875923 0.963948 O\n0.749579 0.376801 0.457394 O\n0.757099 0.375675 0.963521 O\n0.756450 0.874946 0.459069 O\n0.760536 0.874588 0.957903 O\n",
"nsites": 154,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.092497397605531,
"density_atomic": 0.08687892370647163,
"volume": 1772.5818119053022,
"volume_molar": 6.931647519421801,
"formula_full": "Ca32 Mn28 Al4 O90",
"formula_reduced": "Ca16Mn14Al2O45",
"formula_anonymous": "A2B14C16D45",
"energy": -1180.3217893800002,
"energy_per_atom": -7.664427203766235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1071.78778938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.722000Z",
"spacegroup": 1
},
{
"id": "mp-1247722",
"created_at": "2022-09-04T14:40:40.158066Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O90\n1.0\n10.869341 -0.001869 -0.101859\n-0.001934 15.187126 0.008099\n-0.099701 0.006147 10.811688\nSr Ca Mn Al O\n4 28 28 4 90\ndirect\n0.002314 0.119452 0.500681 Sr\n0.498677 0.371655 0.990960 Sr\n0.244603 0.376718 0.247991 Sr\n0.257081 0.122980 0.237573 Sr\n0.007120 0.110886 0.004674 Ca\n0.017148 0.629242 0.499085 Ca\n0.019261 0.626847 0.996091 Ca\n0.535000 0.125233 0.495643 Ca\n0.530439 0.123733 0.995170 Ca\n0.524355 0.634107 0.510732 Ca\n0.523878 0.624785 0.979631 Ca\n0.496400 0.371408 0.509050 Ca\n0.480887 0.873272 0.998905 Ca\n0.478985 0.873490 0.508906 Ca\n0.973663 0.383011 0.004597 Ca\n0.961485 0.384381 0.499038 Ca\n0.978721 0.873660 0.006345 Ca\n0.973868 0.872587 0.503031 Ca\n0.234171 0.391119 0.763368 Ca\n0.233157 0.875779 0.245406 Ca\n0.227759 0.872027 0.748180 Ca\n0.738261 0.364627 0.244789 Ca\n0.733473 0.374430 0.749198 Ca\n0.733238 0.874344 0.245347 Ca\n0.728801 0.876065 0.741814 Ca\n0.264435 0.114448 0.758319 Ca\n0.240414 0.634030 0.242277 Ca\n0.268836 0.628476 0.755391 Ca\n0.767295 0.120476 0.255052 Ca\n0.778103 0.122157 0.756020 Ca\n0.777268 0.626761 0.254901 Ca\n0.772099 0.625410 0.755077 Ca\n0.002040 -0.000475 0.250902 Mn\n0.997632 0.995473 0.752778 Mn\n0.000726 0.499010 0.251838 Mn\n0.995398 0.499498 0.751582 Mn\n0.496185 0.000516 0.745205 Mn\n0.512055 0.490600 0.241967 Mn\n0.499108 0.500722 0.746494 Mn\n0.250717 0.000127 -0.000769 Mn\n0.249242 0.501934 0.002412 Mn\n0.237451 0.499242 0.511740 Mn\n0.750579 0.996560 0.995394 Mn\n0.745681 0.998371 0.496584 Mn\n0.753360 0.502483 0.999548 Mn\n0.744240 0.504069 0.500555 Mn\n0.252266 0.240394 0.478433 Mn\n0.249557 0.751367 0.998710 Mn\n0.249874 0.750557 0.498772 Mn\n0.762841 0.246286 0.005630 Mn\n0.749451 0.250544 0.503173 Mn\n0.749054 0.750193 0.998968 Mn\n0.748382 0.750778 0.498536 Mn\n0.004292 0.251211 0.762820 Mn\n0.998404 0.752498 0.250375 Mn\n0.998256 0.750080 0.749526 Mn\n0.501649 0.242828 0.247883 Mn\n0.515328 0.242618 0.751689 Mn\n0.497149 0.760063 0.254032 Mn\n0.499271 0.752025 0.751079 Mn\n0.515656 0.998984 0.228702 Al\n0.227378 0.992969 0.516023 Al\n0.275178 0.247013 0.975182 Al\n0.983255 0.250888 0.270220 Al\n0.106472 0.769900 0.106073 O\n0.104772 0.771195 0.604561 O\n0.616365 0.264870 0.116601 O\n0.606218 0.262738 0.603808 O\n0.601581 0.766099 0.105608 O\n0.603119 0.768223 0.604378 O\n0.403856 0.223019 0.393662 O\n0.408851 0.228165 0.886661 O\n0.389893 0.717559 0.388437 O\n0.394310 0.732354 0.895814 O\n0.886082 0.240433 0.398987 O\n0.908650 0.232186 0.911414 O\n0.891608 0.730761 0.392833 O\n0.893438 0.728782 0.894524 O\n0.131895 0.236861 0.348787 O\n0.174059 0.247029 0.816985 O\n0.139740 0.732049 0.359214 O\n0.145013 0.732674 0.852448 O\n0.647345 0.227474 0.355473 O\n0.661252 0.229578 0.861527 O\n0.640305 0.728322 0.353937 O\n0.643824 0.728113 0.854735 O\n0.359873 0.260336 0.134718 O\n0.352454 0.761276 0.147417 O\n0.356039 0.770287 0.644076 O\n0.876929 0.272340 0.142698 O\n0.868051 0.274464 0.640140 O\n0.854210 0.770712 0.145367 O\n0.854909 0.772846 0.642993 O\n0.361172 0.508054 0.161066 O\n0.357413 0.485228 0.639688 O\n0.359444 0.984939 0.142450 O\n0.355739 0.979076 0.633550 O\n0.852714 0.480698 0.150564 O\n0.848782 0.479502 0.646714 O\n0.860862 0.975606 0.139357 O\n0.854678 0.980427 0.643414 O\n0.146446 0.014502 0.364966 O\n0.143038 0.012718 0.855413 O\n0.154730 0.515609 0.356882 O\n0.147279 0.518773 0.853365 O\n0.633418 0.023594 0.359537 O\n0.641908 0.024734 0.852706 O\n0.623708 0.532905 0.359587 O\n0.645095 0.516670 0.851492 O\n0.392633 0.022589 0.892923 O\n0.392595 0.512566 0.895197 O\n0.884952 0.014489 0.384183 O\n0.890839 0.017116 0.890898 O\n0.893496 0.519232 0.396282 O\n0.896761 0.519276 0.899619 O\n0.104859 0.483530 0.107212 O\n0.094158 0.475694 0.612262 O\n0.109248 0.982617 0.107866 O\n0.098865 0.975532 0.613556 O\n0.609866 0.491875 0.100977 O\n0.599022 0.487969 0.599773 O\n0.613633 0.976689 0.099976 O\n0.602942 0.981264 0.602479 O\n0.011963 0.374782 0.283099 O\n0.010536 0.376037 0.792727 O\n0.011321 0.875111 0.289314 O\n0.006752 0.873159 0.793401 O\n0.494055 0.372923 0.293550 O\n0.497316 0.370763 0.761442 O\n0.493951 0.889967 0.294537 O\n0.511022 0.876374 0.787522 O\n0.493015 0.118754 0.215270 O\n0.480263 0.124970 0.701119 O\n0.487241 0.626464 0.719939 O\n0.992742 0.128006 0.219176 O\n0.999156 0.126322 0.724821 O\n0.998143 0.625785 0.213944 O\n0.988213 0.625088 0.711545 O\n0.220623 0.136954 0.015585 O\n0.241422 0.122229 0.535776 O\n0.235802 0.626146 0.030178 O\n0.238324 0.624916 0.539659 O\n0.750637 0.121491 0.041704 O\n0.751794 0.125395 0.539926 O\n0.740673 0.626687 0.039000 O\n0.743083 0.627290 0.540248 O\n0.268990 0.362959 0.499508 O\n0.248130 0.369041 0.985464 O\n0.262945 0.877348 0.461230 O\n0.264275 0.875883 0.963213 O\n0.741781 0.378775 0.461047 O\n0.754821 0.376198 0.965975 O\n0.753296 0.874176 0.459152 O\n0.758673 0.873627 0.955761 O\n",
"nsites": 154,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.241945946327293,
"density_atomic": 0.08629508863969271,
"volume": 1784.5743300988443,
"volume_molar": 6.97854403411555,
"formula_full": "Sr4 Ca28 Mn28 Al4 O90",
"formula_reduced": "Sr2Ca14Mn14Al2O45",
"formula_anonymous": "A2B2C14D14E45",
"energy": -1178.05434703,
"energy_per_atom": -7.6497035521428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1069.52034703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 1
},
{
"id": "mp-680380",
"created_at": "2022-09-04T14:44:30.246014Z",
"structure_string": "Ca28 Ta28 O98\n1.0\n7.391778 0.003342 -0.643461\n-3.696634 6.433297 -0.005576\n0.016576 0.008271 42.936321\nCa Ta O\n28 28 98\ndirect\n0.023380 0.515293 0.002388 Ca\n0.717726 0.840760 0.572589 Ca\n0.638388 0.059538 0.212473 Ca\n0.554681 0.263909 0.356204 Ca\n0.224997 0.111486 0.857975 Ca\n0.253510 0.367022 0.142025 Ca\n0.841448 0.408321 0.285582 Ca\n0.127044 0.042526 0.710795 Ca\n0.122739 0.555866 0.714418 Ca\n0.907705 0.198478 0.643796 Ca\n0.775658 0.141051 0.428414 Ca\n0.847065 0.425915 0.787527 Ca\n0.877812 0.675698 0.073177 Ca\n0.746881 0.861459 0.140780 Ca\n0.223910 0.856569 0.569305 Ca\n0.331732 0.416250 0.289205 Ca\n0.260155 0.871321 0.141420 Ca\n0.512088 0.512088 0.000000 Ca\n0.729901 0.118735 0.858580 Ca\n0.712637 0.347244 0.571586 Ca\n0.720679 0.606101 0.859220 Ca\n0.992507 0.492507 0.500000 Ca\n0.840618 0.905558 0.287934 Ca\n0.512905 0.020992 0.997612 Ca\n0.617623 0.552684 0.712066 Ca\n0.287264 0.654605 0.430695 Ca\n0.602522 0.804635 0.926823 Ca\n0.268170 0.145136 0.427411 Ca\n0.130445 0.041931 0.211209 Ta\n0.135567 0.547440 0.216040 Ta\n0.830722 0.919235 0.788791 Ta\n0.379041 0.189232 0.069281 Ta\n0.920058 0.699794 0.641961 Ta\n0.650784 0.077988 0.715978 Ta\n0.494425 0.994425 0.500000 Ta\n0.057833 0.278097 0.358039 Ta\n0.772919 0.606803 0.428377 Ta\n0.558618 0.773777 0.358856 Ta\n0.058548 0.774127 0.356081 Ta\n0.753696 0.376026 0.144195 Ta\n0.971329 0.971329 0.000000 Ta\n0.418046 0.702467 0.643919 Ta\n0.991741 0.991058 0.498108 Ta\n0.328579 0.415316 0.781476 Ta\n0.178426 0.344541 0.571623 Ta\n0.633840 0.547103 0.218524 Ta\n0.119951 0.309760 0.930719 Ta\n0.362010 0.934806 0.284022 Ta\n0.331401 0.919527 0.783960 Ta\n0.492949 0.493632 0.501892 Ta\n0.620599 0.312199 0.929373 Ta\n0.231831 0.609501 0.855805 Ta\n0.382826 0.691226 0.070627 Ta\n0.882455 0.190264 0.071759 Ta\n0.118505 0.810696 0.928241 Ta\n0.414920 0.199762 0.641144 Ta\n0.150882 0.376848 0.884848 O\n0.011391 0.234099 0.310914 O\n0.386822 0.689118 0.493604 O\n0.411454 0.610964 0.205451 O\n0.617065 0.743420 0.404022 O\n0.930225 0.902336 0.453378 O\n0.405513 0.206003 0.794549 O\n0.927366 0.461593 0.839423 O\n0.892221 0.932446 0.834016 O\n0.479518 0.488509 0.062880 O\n0.641175 0.577788 0.263548 O\n0.712377 0.795784 0.637056 O\n0.054405 0.029936 0.915547 O\n0.344269 0.838993 0.371805 O\n0.931006 0.200133 0.593112 O\n0.114389 0.138858 0.084453 O\n0.102746 0.248277 0.975176 O\n0.104522 0.858086 0.973729 O\n0.905483 0.182576 0.695333 O\n0.528638 0.771173 0.875266 O\n0.487242 0.210149 0.304667 O\n0.925687 0.707012 0.595682 O\n0.814520 0.612994 0.920812 O\n0.376628 0.426963 0.656993 O\n0.070493 0.261501 0.225439 O\n0.817873 0.209499 0.921857 O\n0.940546 0.469566 0.351009 O\n0.843912 0.455490 0.226074 O\n0.884356 0.130793 0.026271 O\n0.486507 0.808509 0.314349 O\n0.390640 0.667099 0.117443 O\n0.036062 0.845054 0.774561 O\n0.633847 0.020788 0.796275 O\n0.005848 0.750147 0.401506 O\n0.356864 0.473282 0.351151 O\n0.444523 0.996005 0.453346 O\n0.215823 0.633615 0.261460 O\n0.697907 0.852808 0.977619 O\n0.637642 0.501771 0.170423 O\n0.653105 0.244467 0.057507 O\n0.636808 0.612382 0.787789 O\n0.107272 0.798437 0.311813 O\n0.607021 0.337894 0.406888 O\n0.425685 0.014019 0.936796 O\n0.287642 0.896016 0.078143 O\n0.942178 0.503493 0.449433 O\n0.492000 0.266034 0.115152 O\n0.613354 0.031510 0.263615 O\n0.186960 0.595598 0.942493 O\n0.033957 0.211786 0.783765 O\n0.054060 0.492745 0.550567 O\n0.542659 0.991177 0.546654 O\n0.339398 0.213043 0.595978 O\n0.372154 0.954363 0.738540 O\n0.692182 0.893708 0.079188 O\n0.769970 0.719635 0.343007 O\n0.602558 0.299817 0.507200 O\n0.448958 0.476848 0.546622 O\n0.208488 0.268142 0.486482 O\n0.875189 0.720288 0.022381 O\n0.544646 0.515940 0.456146 O\n0.077223 0.488889 0.063204 O\n0.122131 0.005713 0.648849 O\n0.895908 0.653372 0.124734 O\n0.374980 0.718050 0.024353 O\n0.024109 0.464167 0.171197 O\n0.195513 0.893218 0.506396 O\n0.824593 0.849019 0.212211 O\n0.098430 0.058205 0.165984 O\n0.428021 0.250192 0.216235 O\n0.273102 0.127571 0.024824 O\n0.792618 0.095359 0.492800 O\n0.767895 0.349739 0.736385 O\n0.162401 0.991019 0.258383 O\n0.467189 0.972464 0.628195 O\n0.622170 0.087943 0.160577 O\n0.710996 0.396297 0.634544 O\n0.331348 0.467219 0.829577 O\n0.425629 0.416638 0.937120 O\n0.059794 0.088500 0.543854 O\n0.229417 0.617838 0.773926 O\n0.224513 0.837572 0.203725 O\n0.118558 0.589538 0.648991 O\n0.158728 0.075322 0.362944 O\n0.149942 0.773592 0.884592 O\n0.348641 0.604341 0.598494 O\n0.781660 0.722005 0.513518 O\n0.549656 0.273197 0.882557 O\n0.292970 0.852911 0.828803 O\n0.732636 0.904019 0.741617 O\n0.923184 0.700476 0.689086 O\n0.314241 0.377627 0.736452 O\n0.111330 0.330004 0.404318 O\n0.693697 0.350627 0.975647 O\n0.761753 0.076452 0.365456 O\n0.494160 0.172158 0.685651 O\n0.889000 0.265350 0.115408 O\n0.486624 0.795459 0.688187 O\n",
"nsites": 154,
"nelements": 3,
"elements": [
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-O-Ta",
"density": 6.306453154850821,
"density_atomic": 0.07540180028729022,
"volume": 2042.391553162403,
"volume_molar": 7.986733389726632,
"formula_full": "Ca28 Ta28 O98",
"formula_reduced": "Ca2Ta2O7",
"formula_anonymous": "A2B2C7",
"energy": -1409.77174349,
"energy_per_atom": -9.154361970714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1342.44574349,
"band_gap": 3.3219000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.946000Z",
"spacegroup": 5
},
{
"id": "mp-705830",
"created_at": "2022-09-04T14:42:58.691846Z",
"structure_string": "Rb10 W36 O108\n1.0\n7.521911 -0.000000 -0.000000\n-3.760956 6.514166 0.000000\n0.000000 -0.000000 46.495498\nRb W O\n10 36 108\ndirect\n-0.000000 -0.000000 0.583253 Rb\n-0.000000 -0.000000 0.245120 Rb\n-0.000000 -0.000000 0.332902 Rb\n-0.000000 -0.000000 0.416634 Rb\n-0.000000 -0.000000 0.499699 Rb\n-0.000000 -0.000000 0.666843 Rb\n-0.000000 -0.000000 0.750122 Rb\n-0.000000 -0.000000 0.833853 Rb\n-0.000000 -0.000000 0.921583 Rb\n-0.000000 -0.000000 0.083340 Rb\n0.000000 0.497950 0.041578 W\n0.000000 0.498347 0.208151 W\n1.000000 0.500340 0.375123 W\n0.000000 0.500093 0.541509 W\n1.000000 0.500359 0.708554 W\n0.000000 0.499945 0.874980 W\n0.497950 1.000000 0.041578 W\n0.501893 0.000000 0.125069 W\n0.499583 1.000000 0.458160 W\n0.499914 0.000000 0.625075 W\n0.498107 0.498107 0.125069 W\n0.499869 0.499869 0.291666 W\n0.500417 0.500417 0.458160 W\n0.500086 0.500086 0.625075 W\n0.500366 0.500366 0.791653 W\n0.498323 0.498323 0.958484 W\n0.502050 0.502050 0.041578 W\n0.501653 0.501653 0.208151 W\n0.499660 0.499660 0.375123 W\n0.499907 0.499907 0.541509 W\n0.500055 0.500055 0.874980 W\n0.499641 0.499641 0.708554 W\n0.498347 1.000000 0.208151 W\n0.500340 0.000000 0.375123 W\n0.500093 1.000000 0.541509 W\n0.500359 0.000000 0.708554 W\n0.499945 1.000000 0.874980 W\n0.500131 0.000000 0.291666 W\n0.499634 1.000000 0.791653 W\n0.501677 0.000000 0.958484 W\n1.000000 0.501893 0.125069 W\n1.000000 0.500131 0.291666 W\n0.000000 0.499583 0.458160 W\n0.000000 0.499914 0.625075 W\n0.000000 0.499634 0.791653 W\n1.000000 0.501677 0.958484 W\n0.000000 0.500033 0.000056 O\n0.000000 0.500105 0.332879 O\n0.000000 0.499925 0.166636 O\n-0.000000 0.500060 0.666375 O\n0.211776 0.787327 0.041970 O\n0.211535 0.787556 0.208594 O\n0.210150 0.790068 0.374721 O\n0.210125 0.789907 0.541848 O\n0.210240 0.789978 0.708235 O\n0.210460 0.789596 0.875164 O\n0.212631 0.788168 0.124719 O\n0.210382 0.789587 0.291485 O\n0.209848 0.789845 0.458417 O\n0.210141 0.789835 0.624907 O\n0.210051 0.789708 0.791855 O\n0.212436 0.788465 0.958086 O\n0.211832 0.424463 0.124719 O\n0.210413 0.420796 0.291485 O\n0.210155 0.420001 0.458417 O\n0.210165 0.420306 0.624907 O\n0.210292 0.420343 0.791855 O\n0.211535 0.423971 0.958086 O\n0.499963 0.000000 0.083355 O\n0.500018 0.000000 0.583375 O\n0.212673 0.424449 0.041970 O\n0.212444 0.423978 0.208594 O\n0.209932 0.420082 0.374721 O\n0.210093 0.420218 0.541848 O\n0.210022 0.420264 0.708235 O\n0.210404 0.420863 0.875164 O\n0.575551 0.788224 0.041970 O\n0.576022 0.788465 0.208594 O\n0.579918 0.789850 0.374721 O\n0.579782 0.789875 0.541848 O\n0.579736 0.789760 0.708235 O\n0.579137 0.789540 0.875164 O\n0.575537 0.787369 0.124719 O\n0.579204 0.789618 0.291485 O\n0.579999 0.790152 0.458417 O\n0.579694 0.789859 0.624907 O\n0.579657 0.789949 0.791855 O\n0.576029 0.787564 0.958086 O\n0.500037 0.500037 0.083355 O\n0.500576 0.500576 0.249993 O\n0.499982 0.499982 0.583375 O\n0.500071 0.500071 0.416445 O\n0.499985 0.499985 0.749927 O\n0.499439 0.499439 0.916695 O\n0.499967 0.499967 0.000056 O\n0.500075 0.500075 0.166636 O\n0.499895 0.499895 0.332879 O\n0.500109 0.500109 0.500429 O\n0.499940 0.499940 0.666375 O\n0.500113 0.500113 0.833830 O\n0.424449 0.212673 0.041970 O\n0.423978 0.212444 0.208594 O\n0.420082 0.209932 0.374721 O\n0.420218 0.210093 0.541848 O\n0.420264 0.210022 0.708235 O\n0.420863 0.210404 0.875164 O\n0.424463 0.211832 0.124719 O\n0.420796 0.210413 0.291485 O\n0.420001 0.210155 0.458417 O\n0.420306 0.210165 0.624907 O\n0.420343 0.210292 0.791855 O\n0.423971 0.211535 0.958086 O\n0.787369 0.575537 0.124719 O\n0.789618 0.579204 0.291485 O\n0.790152 0.579999 0.458417 O\n0.789859 0.579694 0.624907 O\n0.789949 0.579657 0.791855 O\n0.787564 0.576029 0.958086 O\n0.500033 0.000000 0.000056 O\n0.499925 0.000000 0.166636 O\n0.500105 1.000000 0.332879 O\n0.499891 0.000000 0.500429 O\n0.500060 1.000000 0.666375 O\n0.499887 0.000000 0.833830 O\n0.499929 1.000000 0.416445 O\n0.499424 1.000000 0.249993 O\n0.500015 0.000000 0.749927 O\n0.500561 0.000000 0.916695 O\n0.788224 0.575551 0.041970 O\n0.788465 0.576022 0.208594 O\n0.789850 0.579918 0.374721 O\n0.789875 0.579782 0.541848 O\n0.789760 0.579736 0.708235 O\n0.789540 0.579137 0.875164 O\n0.787327 0.211776 0.041970 O\n0.787556 0.211535 0.208594 O\n0.790068 0.210150 0.374721 O\n0.789907 0.210125 0.541848 O\n0.789978 0.210240 0.708235 O\n0.789596 0.210460 0.875164 O\n0.788168 0.212631 0.124719 O\n0.789587 0.210382 0.291485 O\n0.789845 0.209848 0.458417 O\n0.789835 0.210141 0.624907 O\n0.789708 0.210051 0.791855 O\n0.788465 0.212436 0.958086 O\n0.000000 0.499963 0.083355 O\n0.000000 0.499424 0.249993 O\n-0.000000 0.499929 0.416445 O\n0.000000 0.500015 0.749927 O\n0.000000 0.500018 0.583375 O\n0.000000 0.500561 0.916695 O\n0.000000 0.499891 0.500429 O\n-0.000000 0.499887 0.833830 O\n",
"nsites": 154,
"nelements": 3,
"elements": [
"Rb",
"W",
"O"
],
"chemical_system": "O-Rb-W",
"density": 6.706242959882153,
"density_atomic": 0.06759628139404926,
"volume": 2278.231832048045,
"volume_molar": 8.908982322406496,
"formula_full": "Rb10 W36 O108",
"formula_reduced": "Rb5(WO3)18",
"formula_anonymous": "A5B18C54",
"energy": -1354.9672505900005,
"energy_per_atom": -8.798488640194808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.00325059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9753681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.935000Z",
"spacegroup": 191
},
{
"id": "mp-1198549",
"created_at": "2022-09-04T14:40:37.059374Z",
"structure_string": "Mn32 Bi32 O90\n1.0\n-8.065149 8.065149 8.065149\n8.065149 -8.065149 8.065149\n8.065149 8.065149 -8.065149\nMn Bi O\n32 32 90\ndirect\n0.999195 0.500000 0.000000 Mn\n0.500000 0.000000 0.999195 Mn\n0.000000 0.999195 0.500000 Mn\n0.500805 0.500805 0.500805 Mn\n0.500000 0.000000 0.499195 Mn\n0.499195 0.500000 0.000000 Mn\n0.000000 0.499195 0.500000 Mn\n0.000805 0.000805 0.000805 Mn\n0.749356 0.250000 0.999356 Mn\n0.750644 0.750000 0.500644 Mn\n0.499356 0.750000 0.249356 Mn\n0.000644 0.250000 0.250644 Mn\n0.250000 0.999356 0.749356 Mn\n0.750000 0.500644 0.750644 Mn\n0.750000 0.249356 0.499356 Mn\n0.250000 0.250644 0.000644 Mn\n0.999356 0.749356 0.250000 Mn\n0.500644 0.750644 0.750000 Mn\n0.249356 0.499356 0.750000 Mn\n0.250644 0.000644 0.250000 Mn\n0.499855 0.250000 0.749855 Mn\n0.000145 0.750000 0.750145 Mn\n0.249855 0.750000 0.999855 Mn\n0.250145 0.250000 0.500145 Mn\n0.250000 0.749855 0.499855 Mn\n0.750000 0.750145 0.000145 Mn\n0.750000 0.999855 0.249855 Mn\n0.250000 0.500145 0.250145 Mn\n0.749855 0.499855 0.250000 Mn\n0.750145 0.000145 0.750000 Mn\n0.999855 0.249855 0.750000 Mn\n0.500145 0.250145 0.250000 Mn\n0.223602 0.500000 0.000000 Bi\n0.500000 0.000000 0.223602 Bi\n0.000000 0.223602 0.500000 Bi\n0.276398 0.276398 0.276398 Bi\n0.500000 0.000000 0.723602 Bi\n0.723602 0.500000 0.000000 Bi\n0.000000 0.723602 0.500000 Bi\n0.776398 0.776398 0.776398 Bi\n0.000335 0.987619 0.253020 Bi\n0.265402 0.512381 0.512716 Bi\n0.234598 0.747314 0.246980 Bi\n0.499665 0.752686 0.987284 Bi\n0.753020 0.487619 0.500335 Bi\n0.012716 0.012381 0.765402 Bi\n0.746980 0.247314 0.734598 Bi\n0.487284 0.252686 0.999665 Bi\n0.987619 0.253020 0.000335 Bi\n0.512381 0.512716 0.265402 Bi\n0.747314 0.246980 0.234598 Bi\n0.752686 0.987284 0.499665 Bi\n0.487619 0.500335 0.753020 Bi\n0.012381 0.765402 0.012716 Bi\n0.247314 0.734598 0.746980 Bi\n0.252686 0.999665 0.487284 Bi\n0.253020 0.000335 0.987619 Bi\n0.512716 0.265402 0.512381 Bi\n0.246980 0.234598 0.747314 Bi\n0.987284 0.499665 0.752686 Bi\n0.500335 0.753020 0.487619 Bi\n0.765402 0.012716 0.012381 Bi\n0.734598 0.746980 0.247314 Bi\n0.999665 0.487284 0.252686 Bi\n0.126973 0.250000 0.376973 O\n0.373027 0.750000 0.123027 O\n0.876973 0.750000 0.626973 O\n0.623027 0.250000 0.873027 O\n0.250000 0.376973 0.126973 O\n0.750000 0.123027 0.373027 O\n0.750000 0.626973 0.876973 O\n0.250000 0.873027 0.623027 O\n0.376973 0.126973 0.250000 O\n0.123027 0.373027 0.750000 O\n0.626973 0.876973 0.750000 O\n0.873027 0.623027 0.250000 O\n0.375000 0.250000 0.625000 O\n0.125000 0.750000 0.875000 O\n0.250000 0.625000 0.375000 O\n0.750000 0.875000 0.125000 O\n0.625000 0.375000 0.250000 O\n0.875000 0.125000 0.750000 O\n0.335269 0.706872 0.636518 O\n0.929646 0.793128 0.128397 O\n0.570354 0.698751 0.863482 O\n0.164731 0.801249 0.371603 O\n0.136518 0.206872 0.835269 O\n0.628397 0.293128 0.429646 O\n0.363482 0.198751 0.070354 O\n0.871603 0.301249 0.664731 O\n0.706872 0.636518 0.335269 O\n0.793128 0.128397 0.929646 O\n0.698751 0.863482 0.570354 O\n0.801249 0.371603 0.164731 O\n0.206872 0.835269 0.136518 O\n0.293128 0.429646 0.628397 O\n0.198751 0.070354 0.363482 O\n0.301249 0.664731 0.871603 O\n0.636518 0.335269 0.706872 O\n0.128397 0.929646 0.793128 O\n0.863482 0.570354 0.698751 O\n0.371603 0.164731 0.801249 O\n0.835269 0.136518 0.206872 O\n0.429646 0.628397 0.293128 O\n0.070354 0.363482 0.198751 O\n0.664731 0.871603 0.301249 O\n0.632180 0.458218 0.093636 O\n0.635418 0.041782 0.673962 O\n0.864582 0.538544 0.406364 O\n0.867820 0.961456 0.826038 O\n0.593636 0.958218 0.132180 O\n0.173962 0.541782 0.135418 O\n0.906364 0.038544 0.364582 O\n0.326038 0.461456 0.367820 O\n0.458218 0.093636 0.632180 O\n0.041782 0.673962 0.635418 O\n0.538544 0.406364 0.864582 O\n0.961456 0.826038 0.867820 O\n0.958218 0.132180 0.593636 O\n0.541782 0.135418 0.173962 O\n0.038544 0.364582 0.906364 O\n0.461456 0.367820 0.326038 O\n0.093636 0.632180 0.458218 O\n0.673962 0.635418 0.041782 O\n0.406364 0.864582 0.538544 O\n0.826038 0.867820 0.961456 O\n0.132180 0.593636 0.958218 O\n0.135418 0.173962 0.541782 O\n0.364582 0.906364 0.038544 O\n0.367820 0.326038 0.461456 O\n0.601396 0.617469 0.464010 O\n0.846541 0.882531 0.483926 O\n0.653459 0.137386 0.035990 O\n0.898604 0.362614 0.016074 O\n0.964010 0.117469 0.101396 O\n0.983926 0.382531 0.346541 O\n0.535990 0.637386 0.153459 O\n0.516074 0.862614 0.398604 O\n0.617469 0.464010 0.601396 O\n0.882531 0.483926 0.846541 O\n0.137386 0.035990 0.653459 O\n0.362614 0.016074 0.898604 O\n0.117469 0.101396 0.964010 O\n0.382531 0.346541 0.983926 O\n0.637386 0.153459 0.535990 O\n0.862614 0.398604 0.516074 O\n0.464010 0.601396 0.617469 O\n0.483926 0.846541 0.882531 O\n0.035990 0.653459 0.137386 O\n0.016074 0.898604 0.362614 O\n0.101396 0.964010 0.117469 O\n0.346541 0.983926 0.382531 O\n0.153459 0.535990 0.637386 O\n0.398604 0.516074 0.862614 O\n",
"nsites": 154,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 7.822460278961189,
"density_atomic": 0.07338774511403638,
"volume": 2098.442999722926,
"volume_molar": 8.205921507252013,
"formula_full": "Mn32 Bi32 O90",
"formula_reduced": "Mn16Bi16O45",
"formula_anonymous": "A16B16C45",
"energy": -1138.95699532,
"energy_per_atom": -7.3958246449350655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1023.75099532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 140.3159527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.681000Z",
"spacegroup": 220
},
{
"id": "mp-1221354",
"created_at": "2022-09-04T14:39:46.465906Z",
"structure_string": "Si48 O107\n1.0\n-12.269890 0.002357 -12.278941\n12.272239 -12.272244 0.000008\n-12.267516 -12.267521 -0.000017\nSi O\n48 107\ndirect\n0.607529 0.392098 0.856848 Si\n0.607528 0.215431 0.035624 Si\n0.892424 0.856758 0.392117 Si\n0.892423 0.035665 0.215460 Si\n0.072376 0.215613 0.392131 Si\n0.427588 0.392049 0.215559 Si\n0.427588 0.035539 0.856853 Si\n0.072376 0.856762 0.035493 Si\n0.248863 0.856774 0.215573 Si\n0.251136 0.035570 0.392113 Si\n0.248863 0.392089 0.035564 Si\n0.251136 0.215565 0.856751 Si\n0.248863 0.392089 0.215572 Si\n0.251136 0.215566 0.392113 Si\n0.248863 0.856774 0.035565 Si\n0.251136 0.035570 0.856751 Si\n0.607529 0.215432 0.856848 Si\n0.607528 0.392097 0.035624 Si\n0.892423 0.035665 0.392117 Si\n0.892423 0.856758 0.215460 Si\n0.072376 0.856762 0.392131 Si\n0.427588 0.035539 0.215560 Si\n0.427588 0.392049 0.856852 Si\n0.072376 0.215614 0.035493 Si\n0.392523 0.607930 0.143185 Si\n0.392523 0.784593 0.964292 Si\n0.107530 0.143187 0.607925 Si\n0.107530 0.964342 0.784545 Si\n0.927593 0.784404 0.608036 Si\n0.572401 0.607895 0.784480 Si\n0.572401 0.964506 0.143119 Si\n0.927593 0.143190 0.964371 Si\n0.751134 0.143199 0.784508 Si\n0.748902 0.964466 0.607994 Si\n0.751134 0.607935 0.964359 Si\n0.748902 0.784436 0.143105 Si\n0.751135 0.607936 0.784507 Si\n0.748903 0.784436 0.607994 Si\n0.751134 0.143199 0.964359 Si\n0.748903 0.964467 0.143104 Si\n0.392523 0.784593 0.143184 Si\n0.392523 0.607930 0.964293 Si\n0.107529 0.964342 0.607925 Si\n0.107529 0.143187 0.784545 Si\n0.927593 0.143189 0.608036 Si\n0.572400 0.964505 0.784480 Si\n0.572401 0.607895 0.143119 Si\n0.927593 0.784403 0.964371 Si\n0.506044 0.364270 0.141795 O\n0.506044 0.141774 0.852161 O\n0.993854 0.141673 0.364348 O\n0.993854 0.852181 0.141798 O\n0.283389 0.141695 0.364340 O\n0.216561 0.364230 0.141720 O\n0.216561 0.852331 0.141719 O\n0.283388 0.141694 0.852271 O\n0.506044 0.141774 0.141795 O\n0.993853 0.852181 0.364347 O\n0.506043 0.364269 0.852161 O\n0.993853 0.141672 0.141799 O\n0.494153 0.635960 0.858095 O\n0.494154 0.858194 0.147752 O\n0.006036 0.858165 0.635803 O\n0.006036 0.147870 0.858161 O\n0.716352 0.858175 0.635783 O\n0.783758 0.635931 0.858121 O\n0.783757 0.147826 0.858121 O\n0.716353 0.858176 0.147865 O\n0.494154 0.858194 0.858095 O\n0.006035 0.147870 0.635803 O\n0.494154 0.635960 0.147751 O\n0.006035 0.858165 0.858161 O\n0.357058 0.035046 0.322059 O\n0.357057 0.322012 0.820883 O\n0.142919 0.322041 0.035026 O\n0.142919 0.820879 0.322055 O\n0.644329 0.322164 0.034629 O\n0.855891 0.035077 0.322053 O\n0.855891 0.820815 0.322054 O\n0.644330 0.322165 0.821042 O\n0.357057 0.322012 0.322060 O\n0.142919 0.820879 0.035026 O\n0.357057 0.035046 0.820883 O\n0.142919 0.322040 0.322055 O\n0.643152 0.965219 0.677816 O\n0.643153 0.677933 0.179032 O\n0.856865 0.677849 0.965235 O\n0.856864 0.179015 0.677901 O\n0.355682 0.677841 0.965403 O\n0.144423 0.965413 0.677789 O\n0.144423 0.179009 0.677789 O\n0.355682 0.677841 0.178916 O\n0.643151 0.677932 0.677816 O\n0.856865 0.179015 0.965235 O\n0.643152 0.965219 0.179033 O\n0.856864 0.677849 0.677901 O\n0.750521 0.875260 0.874740 O\n0.249985 0.124992 0.125008 O\n0.347327 0.381320 0.966072 O\n0.347328 0.966008 0.186601 O\n0.152477 0.965939 0.381573 O\n0.152478 0.186538 0.965949 O\n0.931630 0.965815 0.381805 O\n0.567895 0.381545 0.966053 O\n0.567895 0.186350 0.966052 O\n0.931629 0.965815 0.186565 O\n0.347327 0.966008 0.966072 O\n0.152477 0.186538 0.381572 O\n0.347326 0.381319 0.186601 O\n0.152478 0.965940 0.965949 O\n0.652443 0.618406 0.034034 O\n0.652442 0.034038 0.813524 O\n0.847568 0.033893 0.618467 O\n0.847567 0.813675 0.033966 O\n0.067922 0.033960 0.618598 O\n0.432092 0.618515 0.033954 O\n0.432093 0.813578 0.033954 O\n0.067921 0.033961 0.813481 O\n0.652442 0.034038 0.034035 O\n0.847567 0.813674 0.618467 O\n0.652442 0.618405 0.813524 O\n0.847567 0.033893 0.033967 O\n0.499723 0.499987 0.212154 O\n0.499723 0.999736 0.788123 O\n0.999931 0.212068 0.500047 O\n0.999930 0.787861 0.000022 O\n0.212001 0.999939 0.500058 O\n0.288119 0.500095 0.999906 O\n0.288119 0.788023 0.211976 O\n0.212002 0.212063 0.787940 O\n0.711975 0.212072 0.999882 O\n0.787939 0.787805 0.499976 O\n0.711975 0.499903 0.788142 O\n0.787938 0.000133 0.212086 O\n0.711976 0.499903 0.999882 O\n0.787938 0.000134 0.499975 O\n0.711976 0.212072 0.788142 O\n0.787937 0.787804 0.212086 O\n0.499724 0.999737 0.212154 O\n0.499724 0.499987 0.788122 O\n0.999930 0.787862 0.500048 O\n0.999930 0.212069 0.000022 O\n0.212001 0.212063 0.500059 O\n0.288119 0.788023 0.999906 O\n0.288119 0.500095 0.211976 O\n0.212001 0.999939 0.787939 O\n0.750083 0.551761 0.551563 O\n0.750083 0.198322 0.198355 O\n0.750083 0.198322 0.551563 O\n0.750083 0.551761 0.198355 O\n0.603584 0.801792 0.448208 O\n0.249956 0.448256 0.448252 O\n0.249956 0.801700 0.801792 O\n0.249956 0.801700 0.448252 O\n0.249956 0.448255 0.801792 O\n",
"nsites": 155,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.3743745099840319,
"density_atomic": 0.0419237977766079,
"volume": 3697.184134555789,
"volume_molar": 14.364492434795965,
"formula_full": "Si48 O107",
"formula_reduced": "Si48O107",
"formula_anonymous": "A48B107",
"energy": -1232.44384684,
"energy_per_atom": -7.951250624774194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1158.93484684,
"band_gap": 0.0301999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.640000Z",
"spacegroup": 44
},
{
"id": "mp-1221435",
"created_at": "2022-09-04T14:47:08.358336Z",
"structure_string": "Pr20 Mo45 O90\n1.0\n-5.900779 -10.387170 -0.003821\n11.801558 -0.000000 0.000000\n0.000000 -6.918622 17.167375\nPr Mo O\n20 45 90\ndirect\n0.029475 0.848022 0.135037 Pr\n0.688177 0.844088 0.136044 Pr\n0.029475 0.181453 0.135037 Pr\n0.950501 0.475251 0.222361 Pr\n0.301747 0.825895 0.222484 Pr\n0.301747 0.475851 0.222484 Pr\n0.430891 0.715446 0.850128 Pr\n0.291896 0.145948 0.226384 Pr\n0.623829 0.479387 0.228955 Pr\n0.623829 0.144442 0.228955 Pr\n0.893881 0.446941 0.665708 Pr\n0.648294 0.490307 0.847348 Pr\n0.994305 0.497152 0.844510 Pr\n0.648294 0.157987 0.847348 Pr\n0.327743 0.663871 0.676093 Pr\n0.667381 0.001967 0.670614 Pr\n0.667381 0.665414 0.670614 Pr\n0.601482 0.300741 0.418393 Pr\n0.277237 0.973339 0.418084 Pr\n0.277237 0.303898 0.418084 Pr\n0.239839 0.370552 0.891197 Mo\n0.239839 0.869287 0.891197 Mo\n0.740235 0.870117 0.891025 Mo\n0.592747 0.296374 0.619529 Mo\n0.083657 0.788801 0.618916 Mo\n0.083657 0.294856 0.618916 Mo\n0.237438 0.118719 0.893533 Mo\n0.986218 0.867051 0.895295 Mo\n0.986218 0.119167 0.895295 Mo\n0.092527 0.046263 0.614473 Mo\n0.342576 0.305008 0.611670 Mo\n0.342576 0.037568 0.611670 Mo\n0.931615 0.854531 0.475900 Mo\n0.444238 0.597155 0.473573 Mo\n0.674445 0.082070 0.473965 Mo\n0.674445 0.592375 0.473965 Mo\n0.444238 0.847083 0.473573 Mo\n0.931615 0.077084 0.475900 Mo\n0.941067 0.212971 0.329949 Mo\n0.941067 0.728096 0.329949 Mo\n0.459453 0.729727 0.329499 Mo\n0.411565 0.079417 0.753768 Mo\n0.911835 0.830817 0.755872 Mo\n0.163574 0.331889 0.755151 Mo\n0.163574 0.831685 0.755151 Mo\n0.911835 0.081018 0.755872 Mo\n0.411565 0.332148 0.753768 Mo\n0.382866 0.079557 0.037002 Mo\n0.652696 0.579641 0.038409 Mo\n0.885766 0.305238 0.038422 Mo\n0.885766 0.580528 0.038422 Mo\n0.652696 0.073055 0.038409 Mo\n0.382866 0.303309 0.037002 Mo\n0.929084 0.586310 0.479949 Mo\n0.190968 0.595484 0.480798 Mo\n0.929084 0.342774 0.479949 Mo\n0.681394 0.840697 0.479226 Mo\n0.396262 0.821282 0.033654 Mo\n0.396262 0.574980 0.033654 Mo\n0.137185 0.568593 0.032699 Mo\n0.155908 0.077954 0.755843 Mo\n0.946204 0.973102 0.331428 Mo\n0.693549 0.721463 0.333190 Mo\n0.693549 0.972086 0.333190 Mo\n0.639055 0.319528 0.037087 Mo\n0.209693 0.490070 0.816592 O\n0.460950 0.973312 0.817469 O\n0.696277 0.718459 0.817946 O\n0.696277 0.977818 0.817946 O\n0.460950 0.487638 0.817469 O\n0.209693 0.719623 0.816592 O\n0.820069 0.910035 0.267932 O\n0.948889 0.230378 0.825553 O\n0.455660 0.227830 0.824631 O\n0.948889 0.718512 0.825553 O\n0.310586 0.155293 0.542377 O\n0.524762 0.018672 0.973184 O\n0.524762 0.506090 0.973184 O\n0.000357 0.500178 0.971474 O\n0.586119 0.920989 0.255053 O\n0.077985 0.159118 0.254812 O\n0.824263 0.668160 0.255572 O\n0.824263 0.156103 0.255572 O\n0.077985 0.918867 0.254812 O\n0.586119 0.665130 0.255053 O\n0.369311 0.019194 0.277385 O\n0.369311 0.350117 0.277385 O\n0.704240 0.352120 0.277385 O\n0.922308 0.961154 0.118674 O\n0.526836 0.763418 0.713609 O\n0.515495 0.885138 0.106632 O\n0.267974 0.383990 0.105326 O\n0.001183 0.627676 0.107390 O\n0.001183 0.373507 0.107390 O\n0.267974 0.883984 0.105326 O\n0.515495 0.630357 0.106632 O\n0.867349 0.189634 0.691199 O\n0.628259 0.441714 0.693377 O\n0.117201 0.675723 0.693438 O\n0.117201 0.441478 0.693438 O\n0.628259 0.186545 0.693377 O\n0.867349 0.677715 0.691199 O\n0.063460 0.531730 0.415415 O\n0.776318 0.262613 0.960443 O\n0.533695 0.266848 0.954957 O\n0.776318 0.513705 0.960443 O\n0.299584 0.401609 0.539117 O\n0.555963 0.159823 0.539067 O\n0.066231 0.905738 0.538135 O\n0.066231 0.160493 0.538135 O\n0.555963 0.396141 0.539067 O\n0.299584 0.897976 0.539117 O\n0.411029 0.205515 0.383145 O\n0.506793 0.129912 0.114618 O\n0.506793 0.376881 0.114618 O\n0.752978 0.376489 0.113263 O\n0.028955 0.014478 0.959905 O\n0.810421 0.275081 0.405366 O\n0.053374 0.778542 0.408144 O\n0.322152 0.534790 0.402743 O\n0.322152 0.787362 0.402743 O\n0.053374 0.274832 0.408144 O\n0.810421 0.535340 0.405366 O\n0.776645 0.008317 0.967512 O\n0.266824 0.256376 0.965606 O\n0.025475 0.767605 0.966954 O\n0.025475 0.257870 0.966954 O\n0.266824 0.010447 0.965606 O\n0.776645 0.768328 0.967512 O\n0.260505 0.630253 0.103377 O\n0.381335 0.928823 0.684907 O\n0.873132 0.936566 0.683349 O\n0.381335 0.452512 0.684907 O\n0.555673 0.041865 0.397379 O\n0.086636 0.043318 0.396541 O\n0.555673 0.513807 0.397379 O\n0.798749 0.399375 0.801150 O\n0.231045 0.115523 0.113650 O\n0.764565 0.646287 0.112169 O\n0.764565 0.118277 0.112169 O\n0.788376 0.894188 0.558839 O\n0.554290 0.655574 0.554180 O\n0.554290 0.898717 0.554180 O\n0.350180 0.675090 0.257226 O\n0.068226 0.391773 0.256172 O\n0.068226 0.676452 0.256172 O\n0.520527 0.760263 0.955204 O\n0.283801 0.524430 0.958129 O\n0.283801 0.759371 0.958129 O\n0.806524 0.403262 0.558414 O\n0.040226 0.636212 0.554956 O\n0.040226 0.404014 0.554956 O\n0.321865 0.660932 0.547998 O\n0.799647 0.143795 0.542502 O\n0.799647 0.655852 0.542502 O\n",
"nsites": 155,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.765479395422115,
"density_atomic": 0.07364221457846659,
"volume": 2104.7710323111723,
"volume_molar": 8.177566080095735,
"formula_full": "Pr20 Mo45 O90",
"formula_reduced": "Pr4(MoO2)9",
"formula_anonymous": "A4B9C18",
"energy": -1369.9359811200004,
"energy_per_atom": -8.838296652387099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1164.01598112,
"band_gap": 0.0156,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.327000Z",
"spacegroup": 8
},
{
"id": "mp-647169",
"created_at": "2022-09-04T14:46:59.545504Z",
"structure_string": "C120 F36\n1.0\n5.588535 9.968245 0.000000\n-5.588535 9.968245 0.000000\n0.000000 9.808447 16.825141\nC F\n120 36\ndirect\n0.128850 0.353042 0.355269 C\n0.115361 0.652272 0.422464 C\n0.551560 0.460160 0.199630 C\n0.848094 0.952938 0.322448 C\n0.549068 0.942075 0.708638 C\n0.467107 0.377042 0.842339 C\n0.447189 0.193069 0.639231 C\n0.443089 0.383983 0.129163 C\n0.681839 0.010841 0.572818 C\n0.476312 0.379790 0.282401 C\n0.751255 0.971523 0.920152 C\n0.797280 0.655104 0.345141 C\n0.377042 0.467107 0.342339 C\n0.832861 0.218332 0.556976 C\n0.069158 0.140901 0.671127 C\n0.259946 0.425371 0.389650 C\n0.118762 0.059386 0.096875 C\n0.848647 0.316541 0.637159 C\n0.360942 0.110074 0.784900 C\n0.379790 0.476312 0.782401 C\n0.447613 0.678051 0.267971 C\n0.913240 0.878698 0.617413 C\n0.798496 0.737123 0.383915 C\n0.298447 0.942836 0.177739 C\n0.678051 0.447613 0.767971 C\n0.838722 0.200220 0.823603 C\n0.513396 0.131766 0.931253 C\n0.881272 0.046183 0.179709 C\n0.966001 0.458383 0.282159 C\n0.747980 0.771353 0.768588 C\n0.971523 0.751255 0.420152 C\n0.599753 0.360624 0.834656 C\n0.619208 0.292549 0.525672 C\n0.360624 0.599753 0.334656 C\n0.894584 0.780684 0.124878 C\n0.218332 0.832861 0.056976 C\n0.063138 0.933476 0.320397 C\n0.425371 0.259946 0.889650 C\n0.942075 0.549068 0.208638 C\n0.510869 0.477752 0.123864 C\n0.899760 0.039553 0.246616 C\n0.134880 0.730151 0.012065 C\n0.691987 0.313070 0.563737 C\n0.893865 0.511924 0.351663 C\n0.707833 0.411134 0.643896 C\n0.292549 0.619208 0.025672 C\n0.623377 0.513450 0.692703 C\n0.340675 0.356658 0.712756 C\n0.673390 0.896604 0.928029 C\n0.887446 0.948780 0.867730 C\n0.652272 0.115361 0.922464 C\n0.356658 0.340675 0.212756 C\n0.730151 0.134880 0.512065 C\n0.964115 0.813704 0.686412 C\n0.017683 0.060490 0.250537 C\n0.200220 0.838722 0.323603 C\n0.525874 0.996360 0.934656 C\n0.316541 0.848647 0.137159 C\n0.780684 0.894584 0.624878 C\n0.880304 0.773118 0.831002 C\n0.334277 0.374913 0.779697 C\n0.477752 0.510869 0.623864 C\n0.655104 0.797280 0.845141 C\n0.374913 0.334277 0.279697 C\n0.942836 0.298447 0.677739 C\n0.460160 0.551560 0.699630 C\n0.695296 0.226960 0.872728 C\n0.343668 0.258504 0.851016 C\n0.970069 0.086001 0.096240 C\n0.446468 0.995070 0.897018 C\n0.952938 0.848094 0.822448 C\n0.110074 0.360942 0.284900 C\n0.933476 0.063138 0.820397 C\n0.460366 0.325364 0.576392 C\n0.258504 0.343668 0.351016 C\n0.383983 0.443089 0.629163 C\n0.843099 0.696521 0.201742 C\n0.813704 0.964115 0.186412 C\n0.696521 0.843099 0.701741 C\n0.060490 0.017683 0.750537 C\n0.219897 0.911378 0.093712 C\n0.059386 0.118762 0.596875 C\n0.990040 0.968166 0.551673 C\n0.756020 0.886070 0.260545 C\n0.771353 0.747980 0.268588 C\n0.911378 0.219897 0.593712 C\n0.996360 0.525874 0.434656 C\n0.773118 0.880304 0.331002 C\n0.313070 0.691987 0.063737 C\n0.325364 0.460366 0.076392 C\n0.140901 0.069158 0.171127 C\n0.995070 0.446468 0.397018 C\n0.226960 0.695296 0.372728 C\n0.886070 0.756020 0.760545 C\n0.511924 0.893865 0.851663 C\n0.629267 0.409392 0.607300 C\n0.039553 0.899760 0.746616 C\n0.055772 0.541448 0.136105 C\n0.513450 0.623377 0.192703 C\n0.193069 0.447189 0.139231 C\n0.131766 0.513396 0.431253 C\n0.332424 0.850111 0.259899 C\n0.353042 0.128850 0.855269 C\n0.221170 0.359646 0.214601 C\n0.010841 0.681839 0.072818 C\n0.086001 0.970069 0.596240 C\n0.359646 0.221170 0.714601 C\n0.896604 0.673390 0.428029 C\n0.878698 0.913240 0.117413 C\n0.850111 0.332424 0.759899 C\n0.411134 0.707833 0.143896 C\n0.458383 0.966001 0.782159 C\n0.737123 0.798496 0.883915 C\n0.948780 0.887446 0.367730 C\n0.541448 0.055772 0.636105 C\n0.881580 0.115175 0.513390 C\n0.409392 0.629267 0.107300 C\n0.046183 0.881272 0.679709 C\n0.115175 0.881580 0.013390 C\n0.968166 0.990040 0.051673 C\n0.228691 0.904074 0.558166 F\n0.619277 0.390183 0.450250 F\n0.162851 0.953761 0.934455 F\n0.390183 0.619277 0.950250 F\n0.384990 0.696331 0.687472 F\n0.257074 0.584886 0.814992 F\n0.397122 0.004968 0.131714 F\n0.634238 0.462002 0.060108 F\n0.141127 0.744180 0.937001 F\n0.638446 0.646462 0.148333 F\n0.197588 0.148317 0.649116 F\n0.584886 0.257074 0.314992 F\n0.377997 0.377358 0.525441 F\n0.154346 0.167321 0.528666 F\n0.904074 0.228691 0.058166 F\n0.188548 0.958270 0.770801 F\n0.899635 0.087094 0.992238 F\n0.913926 0.387822 0.777686 F\n0.744180 0.141127 0.437001 F\n0.553069 0.264199 0.104093 F\n0.264198 0.553069 0.604093 F\n0.148317 0.197588 0.149116 F\n0.646462 0.638446 0.648333 F\n0.167321 0.154346 0.028666 F\n0.087094 0.899635 0.492238 F\n0.004968 0.397122 0.631714 F\n0.696331 0.384990 0.187472 F\n0.948816 0.670263 0.028246 F\n0.387822 0.913926 0.277686 F\n0.377358 0.377997 0.025441 F\n0.656541 0.558873 0.790640 F\n0.670263 0.948816 0.528246 F\n0.958270 0.188548 0.270801 F\n0.953761 0.162851 0.434455 F\n0.558873 0.656541 0.290640 F\n0.462002 0.634238 0.560108 F\n",
"nsites": 156,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 1.8825604751919476,
"density_atomic": 0.0832183712470017,
"volume": 1874.5860759155457,
"volume_molar": 7.236552061474014,
"formula_full": "C120 F36",
"formula_reduced": "C10F3",
"formula_anonymous": "A3B10",
"energy": -1224.00080696,
"energy_per_atom": -7.84615901897436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1207.36880696,
"band_gap": 2.127,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0692279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.286000Z",
"spacegroup": 9
},
{
"id": "mp-600165",
"created_at": "2022-09-04T14:48:02.297012Z",
"structure_string": "Fe4 H96 C32 N8 Cl16\n1.0\n9.165871 0.000000 0.000000\n0.000000 12.543092 0.000000\n0.000000 0.000000 15.637046\nFe H C N Cl\n4 96 32 8 16\ndirect\n0.750000 0.255633 0.093040 Fe\n0.250000 0.244367 0.593040 Fe\n0.250000 0.744367 0.906960 Fe\n0.750000 0.755633 0.406960 Fe\n0.652361 0.604865 0.732219 H\n0.848552 0.859925 0.976294 H\n0.520411 0.857398 0.112548 H\n0.884357 0.977112 0.142892 H\n0.623018 0.361510 0.289327 H\n0.652361 0.104865 0.767781 H\n0.384357 0.022888 0.857108 H\n0.123018 0.138490 0.789327 H\n0.609803 0.880362 0.707746 H\n0.125212 0.593871 0.095083 H\n0.348188 0.795856 0.565578 H\n0.348188 0.295856 0.934422 H\n0.152361 0.895135 0.232219 H\n0.376982 0.638490 0.710673 H\n0.874788 0.906129 0.595083 H\n0.020411 0.642602 0.612548 H\n0.518920 0.493016 0.838361 H\n0.151448 0.140075 0.023706 H\n0.847827 0.148601 0.621167 H\n0.374788 0.093871 0.404917 H\n0.750000 0.203578 0.334460 H\n0.884357 0.477112 0.357108 H\n0.750000 0.066215 0.545005 H\n0.151448 0.640075 0.476294 H\n0.750000 0.991282 0.808994 H\n0.125212 0.093871 0.404917 H\n0.874788 0.406129 0.904917 H\n0.348552 0.640075 0.476294 H\n0.848552 0.359925 0.523706 H\n0.652173 0.148601 0.621167 H\n0.250000 0.796422 0.665540 H\n0.115643 0.522888 0.642892 H\n0.652173 0.648601 0.878833 H\n0.347827 0.351399 0.121167 H\n0.750000 0.703578 0.165540 H\n0.981080 0.993016 0.661639 H\n0.250000 0.433785 0.045005 H\n0.981080 0.493016 0.838361 H\n0.609803 0.380362 0.792254 H\n0.250000 0.296422 0.834460 H\n0.651812 0.704144 0.065578 H\n0.152173 0.351399 0.121167 H\n0.347639 0.395135 0.267781 H\n0.481080 0.006984 0.338361 H\n0.020411 0.142602 0.887452 H\n0.347639 0.895135 0.232219 H\n0.152361 0.395135 0.267781 H\n0.109803 0.619638 0.207746 H\n0.890197 0.880362 0.707746 H\n0.615643 0.977112 0.142892 H\n0.623018 0.861510 0.210673 H\n0.250000 0.522453 0.507662 H\n0.520411 0.357398 0.387452 H\n0.876982 0.861510 0.210673 H\n0.250000 0.933785 0.454995 H\n0.250000 0.008718 0.191006 H\n0.615643 0.477112 0.357108 H\n0.018920 0.506984 0.161639 H\n0.651448 0.859925 0.976294 H\n0.651812 0.204144 0.434422 H\n0.481080 0.506984 0.161639 H\n0.848188 0.204144 0.434422 H\n0.979589 0.357398 0.387452 H\n0.123018 0.638490 0.710673 H\n0.518920 0.993016 0.661639 H\n0.376982 0.138490 0.789327 H\n0.651448 0.359925 0.523706 H\n0.750000 0.566215 0.954995 H\n0.847639 0.104865 0.767781 H\n0.479589 0.142602 0.887452 H\n0.847827 0.648601 0.878833 H\n0.625212 0.406129 0.904917 H\n0.390197 0.119638 0.292254 H\n0.109803 0.119638 0.292254 H\n0.750000 0.491282 0.691006 H\n0.018920 0.006984 0.338361 H\n0.151812 0.795856 0.565578 H\n0.847639 0.604865 0.732219 H\n0.479589 0.642602 0.612548 H\n0.151812 0.295856 0.934422 H\n0.348552 0.140075 0.023706 H\n0.890197 0.380362 0.792254 H\n0.876982 0.361510 0.289327 H\n0.625212 0.906129 0.595083 H\n0.250000 0.508718 0.308994 H\n0.250000 0.022453 0.992338 H\n0.390197 0.619638 0.207746 H\n0.152173 0.851399 0.378833 H\n0.848188 0.704144 0.065578 H\n0.115643 0.022888 0.857108 H\n0.979589 0.857398 0.112548 H\n0.750000 0.477547 0.492338 H\n0.347827 0.851399 0.378833 H\n0.750000 0.977547 0.007662 H\n0.374788 0.593871 0.095083 H\n0.384357 0.522888 0.642892 H\n0.616218 0.442387 0.841550 C\n0.382837 0.610202 0.644504 C\n0.883782 0.942387 0.658450 C\n0.383782 0.557613 0.158450 C\n0.250000 0.444893 0.261313 C\n0.250000 0.109719 0.992021 C\n0.750000 0.555107 0.738687 C\n0.250000 0.268793 0.901125 C\n0.750000 0.055107 0.761313 C\n0.250000 0.899804 0.390229 C\n0.617163 0.889798 0.144504 C\n0.117163 0.610202 0.644504 C\n0.250000 0.609719 0.507979 C\n0.750000 0.100196 0.609771 C\n0.882837 0.389798 0.355496 C\n0.250000 0.768793 0.598875 C\n0.117163 0.110202 0.855496 C\n0.616218 0.942387 0.658450 C\n0.750000 0.890281 0.007979 C\n0.750000 0.600196 0.890229 C\n0.750000 0.731207 0.098875 C\n0.250000 0.399804 0.109771 C\n0.883782 0.442387 0.841550 C\n0.882837 0.889798 0.144504 C\n0.382837 0.110202 0.855496 C\n0.750000 0.231207 0.401125 C\n0.116218 0.057613 0.341550 C\n0.116218 0.557613 0.158450 C\n0.750000 0.390281 0.492021 C\n0.617163 0.389798 0.355496 C\n0.383782 0.057613 0.341550 C\n0.250000 0.944893 0.238687 C\n0.750000 0.850743 0.098662 N\n0.750000 0.509363 0.827467 N\n0.250000 0.149257 0.901338 N\n0.750000 0.009363 0.672533 N\n0.250000 0.990637 0.327467 N\n0.250000 0.649257 0.598662 N\n0.750000 0.350743 0.401338 N\n0.250000 0.490637 0.172533 N\n0.250000 0.314584 0.459894 Cl\n0.456869 0.800236 0.841515 Cl\n0.043131 0.300236 0.658485 Cl\n0.250000 0.564660 0.903025 Cl\n0.956869 0.699764 0.341515 Cl\n0.543131 0.699764 0.341515 Cl\n0.750000 0.685416 0.540106 Cl\n0.456869 0.300236 0.658485 Cl\n0.043131 0.800236 0.841515 Cl\n0.750000 0.935340 0.403025 Cl\n0.750000 0.185416 0.959894 Cl\n0.250000 0.064660 0.596975 Cl\n0.956869 0.199764 0.158485 Cl\n0.543131 0.199764 0.158485 Cl\n0.750000 0.435340 0.096975 Cl\n0.250000 0.814584 0.040106 Cl\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N",
"density": 1.2781594728786971,
"density_atomic": 0.08677438336731953,
"volume": 1797.7655841084527,
"volume_molar": 6.939998333964564,
"formula_full": "Fe4 H96 C32 N8 Cl16",
"formula_reduced": "FeH24C8(NCl2)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -799.87014514,
"energy_per_atom": -5.12737272525641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -787.15814514,
"band_gap": 2.4297,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0582884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.192000Z",
"spacegroup": 62
},
{
"id": "mp-720863",
"created_at": "2022-09-04T14:42:40.507152Z",
"structure_string": "Co4 H76 S12 N20 O44\n1.0\n16.018497 0.000000 0.000000\n0.000000 6.726096 0.000000\n0.000000 1.358474 13.492774\nCo H S N O\n4 76 12 20 44\ndirect\n0.390469 0.480679 0.247493 Co\n0.890469 0.519321 0.252507 Co\n0.609531 0.519321 0.752507 Co\n0.109531 0.480679 0.747493 Co\n0.241580 0.848850 0.918298 H\n0.741580 0.151150 0.581702 H\n0.758420 0.151150 0.081702 H\n0.258420 0.848850 0.418298 H\n0.307109 0.914623 0.833594 H\n0.807109 0.085377 0.666406 H\n0.692891 0.085377 0.166406 H\n0.192891 0.914623 0.333594 H\n0.308974 0.823968 0.258722 H\n0.808974 0.176032 0.241278 H\n0.691026 0.176032 0.741278 H\n0.191026 0.823968 0.758722 H\n0.352683 0.835381 0.147376 H\n0.852683 0.164619 0.352624 H\n0.647317 0.164619 0.852624 H\n0.147317 0.835381 0.647376 H\n0.301236 0.514516 0.092313 H\n0.801236 0.485484 0.407687 H\n0.698764 0.485484 0.907687 H\n0.198764 0.514516 0.592313 H\n0.339208 0.286033 0.103939 H\n0.839208 0.713967 0.396061 H\n0.660792 0.713967 0.896061 H\n0.160792 0.286033 0.603939 H\n0.399335 0.477011 0.059893 H\n0.899335 0.522989 0.440107 H\n0.600665 0.522989 0.940107 H\n0.100665 0.477011 0.559893 H\n0.552237 0.474180 0.242216 H\n0.052237 0.525820 0.257784 H\n0.447763 0.525820 0.757784 H\n0.947763 0.474180 0.742216 H\n0.516335 0.524136 0.128160 H\n0.016335 0.475864 0.371840 H\n0.483665 0.475864 0.871840 H\n0.983665 0.524136 0.628160 H\n0.519850 0.703654 0.203740 H\n0.019850 0.296346 0.296260 H\n0.480150 0.296346 0.796260 H\n0.980150 0.703654 0.703740 H\n0.232613 0.518530 0.286141 H\n0.732613 0.481470 0.213859 H\n0.767387 0.481470 0.713859 H\n0.267387 0.518530 0.786141 H\n0.250978 0.284805 0.264525 H\n0.750978 0.715195 0.235475 H\n0.749022 0.715195 0.735475 H\n0.249022 0.284805 0.764525 H\n0.275162 0.356067 0.374859 H\n0.775162 0.643933 0.125141 H\n0.724838 0.643933 0.625141 H\n0.224838 0.356067 0.874859 H\n0.487671 0.556499 0.387571 H\n0.987671 0.443501 0.112429 H\n0.512329 0.443501 0.612429 H\n0.012329 0.556499 0.887571 H\n0.400879 0.677075 0.397890 H\n0.900879 0.322925 0.102110 H\n0.599121 0.322925 0.602110 H\n0.099121 0.677075 0.897890 H\n0.404927 0.435334 0.435008 H\n0.904927 0.564666 0.064992 H\n0.595073 0.564666 0.564992 H\n0.095073 0.435334 0.935008 H\n0.492445 0.169775 0.280571 H\n0.992445 0.830225 0.219429 H\n0.507555 0.830225 0.719429 H\n0.007555 0.169775 0.780571 H\n0.407271 0.087512 0.232757 H\n0.907271 0.912488 0.267243 H\n0.592729 0.912488 0.767243 H\n0.092729 0.087512 0.732757 H\n0.409213 0.130493 0.350309 H\n0.909213 0.869507 0.149691 H\n0.590787 0.869507 0.649691 H\n0.090787 0.130493 0.850309 H\n0.149285 0.112066 0.096403 S\n0.649285 0.887934 0.403597 S\n0.850715 0.887934 0.903597 S\n0.350715 0.112066 0.596403 S\n0.136879 0.781432 0.100122 S\n0.636879 0.218568 0.399878 S\n0.863121 0.218568 0.899878 S\n0.363121 0.781432 0.600122 S\n0.446807 0.919865 0.970089 S\n0.946807 0.080135 0.529911 S\n0.553193 0.080135 0.029911 S\n0.053193 0.919865 0.470089 S\n0.354192 0.432062 0.111248 N\n0.854192 0.567938 0.388752 N\n0.645808 0.567938 0.888752 N\n0.145808 0.432062 0.611248 N\n0.428915 0.183482 0.280703 N\n0.928915 0.816518 0.219297 N\n0.571085 0.816518 0.719297 N\n0.071085 0.183482 0.780703 N\n0.424252 0.543260 0.380616 N\n0.924252 0.456740 0.119384 N\n0.575748 0.456740 0.619384 N\n0.075748 0.543260 0.880616 N\n0.507810 0.554544 0.200095 N\n0.007810 0.445456 0.299905 N\n0.492190 0.445456 0.799905 N\n0.992190 0.554544 0.700095 N\n0.273731 0.401798 0.300250 N\n0.773731 0.598202 0.199750 N\n0.726269 0.598202 0.699750 N\n0.226269 0.401798 0.800250 N\n0.356087 0.776180 0.217487 O\n0.856087 0.223820 0.282513 O\n0.643913 0.223820 0.782513 O\n0.143913 0.776180 0.717487 O\n0.225922 0.135098 0.154594 O\n0.725922 0.864902 0.345406 O\n0.774078 0.864902 0.845406 O\n0.274078 0.135098 0.654594 O\n0.158279 0.184179 0.990735 O\n0.658279 0.815821 0.509265 O\n0.841721 0.815821 0.009265 O\n0.341721 0.184179 0.490735 O\n0.072973 0.178837 0.142221 O\n0.572973 0.821163 0.357779 O\n0.927027 0.821163 0.857779 O\n0.427027 0.178837 0.642221 O\n0.141814 0.705241 0.206188 O\n0.641814 0.294759 0.293812 O\n0.858186 0.294759 0.793812 O\n0.358186 0.705241 0.706188 O\n0.054362 0.750024 0.056638 O\n0.554362 0.249976 0.443362 O\n0.945638 0.249976 0.943362 O\n0.445638 0.750024 0.556638 O\n0.207202 0.714004 0.041222 O\n0.707202 0.285996 0.458778 O\n0.792798 0.285996 0.958778 O\n0.292798 0.714004 0.541222 O\n0.436715 0.006983 0.867502 O\n0.936715 0.993017 0.632498 O\n0.563285 0.993017 0.132498 O\n0.063285 0.006983 0.367502 O\n0.375671 0.960706 0.034780 O\n0.875671 0.039294 0.465220 O\n0.624329 0.039294 0.965220 O\n0.124329 0.960706 0.534780 O\n0.472428 0.708007 0.979882 O\n0.972428 0.291993 0.520118 O\n0.527572 0.291993 0.020118 O\n0.027572 0.708007 0.479882 O\n0.247391 0.892648 0.847319 O\n0.747391 0.107352 0.652681 O\n0.752609 0.107352 0.152681 O\n0.252609 0.892648 0.347319 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Co",
"H",
"S",
"N",
"O"
],
"chemical_system": "Co-H-N-O-S",
"density": 1.9203861276398426,
"density_atomic": 0.10730958773820029,
"volume": 1453.737762748545,
"volume_molar": 5.611931689358476,
"formula_full": "Co4 H76 S12 N20 O44",
"formula_reduced": "CoH19S3N5O11",
"formula_anonymous": "AB3C5D11E19",
"energy": -880.11884443,
"energy_per_atom": -5.641787464294872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.11884443,
"band_gap": 2.5208,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.663000Z",
"spacegroup": 14
},
{
"id": "mp-707849",
"created_at": "2022-09-04T14:41:52.030296Z",
"structure_string": "H8 Os20 C64 O64\n1.0\n10.659532 0.000000 0.000000\n0.000000 14.629828 0.000000\n0.000000 0.000000 16.158447\nH Os C O\n8 20 64 64\ndirect\n0.866855 0.593165 0.794584 H\n0.633145 0.906835 0.294584 H\n0.366855 0.406835 0.205416 H\n0.133145 0.093165 0.705416 H\n0.133145 0.406835 0.205416 H\n0.366855 0.093165 0.705416 H\n0.633145 0.593165 0.794584 H\n0.866855 0.906835 0.294584 H\n0.750000 0.414461 0.900315 Os\n0.750000 0.085539 0.400315 Os\n0.250000 0.585539 0.099685 Os\n0.250000 0.914461 0.599685 Os\n0.884252 0.477424 0.748951 Os\n0.615748 0.022576 0.248951 Os\n0.384252 0.522576 0.251049 Os\n0.115748 0.977424 0.751049 Os\n0.115748 0.522576 0.251049 Os\n0.384252 0.977424 0.751049 Os\n0.615748 0.477424 0.748951 Os\n0.884252 0.022576 0.248951 Os\n0.750000 0.656676 0.733698 Os\n0.750000 0.843324 0.233698 Os\n0.250000 0.343324 0.266302 Os\n0.250000 0.156676 0.766302 Os\n0.750000 0.529908 0.600138 Os\n0.750000 0.970092 0.100138 Os\n0.250000 0.470092 0.399862 Os\n0.250000 0.029908 0.899862 Os\n0.750000 0.292937 0.849002 C\n0.750000 0.207063 0.349002 C\n0.250000 0.707063 0.150998 C\n0.250000 0.792937 0.650998 C\n0.878642 0.379166 0.976619 C\n0.621358 0.120834 0.476619 C\n0.378642 0.620834 0.023381 C\n0.121358 0.879166 0.523381 C\n0.121358 0.620834 0.023381 C\n0.378642 0.879166 0.523381 C\n0.621358 0.379166 0.976619 C\n0.878642 0.120834 0.476619 C\n0.750000 0.541293 0.941073 C\n0.750000 0.958707 0.441073 C\n0.250000 0.458707 0.058927 C\n0.250000 0.041293 0.558927 C\n0.902184 0.356437 0.707079 C\n0.597816 0.143563 0.207079 C\n0.402184 0.643563 0.292921 C\n0.097816 0.856437 0.792921 C\n0.097816 0.643563 0.292921 C\n0.402184 0.856437 0.792921 C\n0.597816 0.356437 0.707079 C\n0.902184 0.143563 0.207079 C\n0.009832 0.521340 0.673841 C\n0.490168 0.978660 0.173841 C\n0.509832 0.478660 0.326159 C\n0.990168 0.021340 0.826159 C\n0.990168 0.478660 0.326159 C\n0.509832 0.021340 0.826159 C\n0.490168 0.521340 0.673841 C\n0.009832 0.978660 0.173841 C\n0.008964 0.468274 0.833786 C\n0.491036 0.031726 0.333786 C\n0.508964 0.531726 0.166214 C\n0.991036 0.968274 0.666214 C\n0.991036 0.531726 0.166214 C\n0.508964 0.968274 0.666214 C\n0.491036 0.468274 0.833786 C\n0.008964 0.031726 0.333786 C\n0.750000 0.739638 0.826400 C\n0.750000 0.760362 0.326400 C\n0.250000 0.260362 0.173600 C\n0.250000 0.239638 0.673600 C\n0.622058 0.716891 0.673203 C\n0.877942 0.783109 0.173203 C\n0.122058 0.283109 0.326797 C\n0.377942 0.216891 0.826797 C\n0.377942 0.283109 0.326797 C\n0.122058 0.216891 0.826797 C\n0.877942 0.716891 0.673203 C\n0.622058 0.783109 0.173203 C\n0.750000 0.412449 0.548128 C\n0.750000 0.087551 0.048128 C\n0.250000 0.587551 0.451872 C\n0.250000 0.912449 0.951872 C\n0.627362 0.581509 0.530756 C\n0.872638 0.918491 0.030756 C\n0.127362 0.418491 0.469244 C\n0.372638 0.081509 0.969244 C\n0.372638 0.418491 0.469244 C\n0.127362 0.081509 0.969244 C\n0.872638 0.581509 0.530756 C\n0.627362 0.918491 0.030756 C\n0.750000 0.219605 0.822382 O\n0.750000 0.280395 0.322382 O\n0.250000 0.780395 0.177618 O\n0.250000 0.719605 0.677618 O\n0.955719 0.358546 0.023713 O\n0.544281 0.141454 0.523713 O\n0.455719 0.641454 0.976287 O\n0.044281 0.858546 0.476287 O\n0.044281 0.641454 0.976287 O\n0.455719 0.858546 0.476287 O\n0.544281 0.358546 0.023713 O\n0.955719 0.141454 0.523713 O\n0.750000 0.613218 0.970365 O\n0.750000 0.886782 0.470365 O\n0.250000 0.386782 0.029635 O\n0.250000 0.113218 0.529635 O\n0.918658 0.283732 0.679865 O\n0.581342 0.216268 0.179865 O\n0.418658 0.716268 0.320135 O\n0.081342 0.783732 0.820135 O\n0.081342 0.716268 0.320135 O\n0.418658 0.783732 0.820135 O\n0.581342 0.283732 0.679865 O\n0.918658 0.216268 0.179865 O\n0.098161 0.544260 0.636786 O\n0.401839 0.955740 0.136786 O\n0.598161 0.455740 0.363214 O\n0.901839 0.044260 0.863214 O\n0.901839 0.455740 0.363214 O\n0.598161 0.044260 0.863214 O\n0.401839 0.544260 0.636786 O\n0.098161 0.955740 0.136786 O\n0.096248 0.465578 0.877400 O\n0.403752 0.034422 0.377400 O\n0.596248 0.534422 0.122600 O\n0.903752 0.965578 0.622600 O\n0.903752 0.534422 0.122600 O\n0.596248 0.965578 0.622600 O\n0.403752 0.465578 0.877400 O\n0.096248 0.034422 0.377400 O\n0.750000 0.798130 0.875341 O\n0.750000 0.701870 0.375341 O\n0.250000 0.201870 0.124659 O\n0.250000 0.298130 0.624659 O\n0.542648 0.753838 0.636584 O\n0.957352 0.746162 0.136584 O\n0.042648 0.246162 0.363416 O\n0.457352 0.253838 0.863416 O\n0.457352 0.246162 0.363416 O\n0.042648 0.253838 0.863416 O\n0.957352 0.753838 0.636584 O\n0.542648 0.746162 0.136584 O\n0.750000 0.341786 0.515081 O\n0.750000 0.158214 0.015081 O\n0.250000 0.658214 0.484919 O\n0.250000 0.841786 0.984919 O\n0.550501 0.612746 0.487815 O\n0.949499 0.887254 0.987815 O\n0.050501 0.387254 0.512185 O\n0.449499 0.112746 0.012185 O\n0.449499 0.387254 0.512185 O\n0.050501 0.112746 0.012185 O\n0.949499 0.612746 0.487815 O\n0.550501 0.887254 0.987815 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"H",
"Os",
"C",
"O"
],
"chemical_system": "C-H-O-Os",
"density": 3.6937861739497597,
"density_atomic": 0.061908120940982796,
"volume": 2519.8632688062894,
"volume_molar": 9.727545705580251,
"formula_full": "H8 Os20 C64 O64",
"formula_reduced": "H2Os5(CO)16",
"formula_anonymous": "A2B5C16D16",
"energy": -1298.8970030700002,
"energy_per_atom": -8.326262840192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1254.92900307,
"band_gap": 1.7437,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1487777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.297000Z",
"spacegroup": 62
},
{
"id": "mp-605659",
"created_at": "2022-09-04T14:41:55.036286Z",
"structure_string": "Hg4 H96 C32 I16 N8\n1.0\n9.966765 0.000000 0.000000\n0.000000 13.734902 0.000000\n0.000000 0.000000 17.242719\nHg H C I N\n4 96 32 16 8\ndirect\n0.999247 0.504360 0.595288 Hg\n0.000753 0.004360 0.904712 Hg\n0.500753 0.495640 0.095288 Hg\n0.499247 0.995640 0.404712 Hg\n0.469287 0.621165 0.851405 H\n0.031865 0.583870 0.105395 H\n0.841873 0.322356 0.370025 H\n0.109391 0.471600 0.815525 H\n0.672999 0.187715 0.683213 H\n0.687478 0.131296 0.139876 H\n0.363096 0.833055 0.758633 H\n0.478496 0.600890 0.522526 H\n0.863096 0.666945 0.241367 H\n0.390609 0.528400 0.315525 H\n0.032772 0.626681 0.253642 H\n0.521504 0.100890 0.977474 H\n0.986244 0.748966 0.279735 H\n0.189797 0.698413 0.104467 H\n0.327001 0.687715 0.816787 H\n0.158127 0.822356 0.129975 H\n0.030713 0.378835 0.351405 H\n0.827001 0.812285 0.183213 H\n0.801826 0.235348 0.296566 H\n0.508968 0.220440 0.018126 H\n0.355275 0.157483 0.189320 H\n0.901546 0.254876 0.882327 H\n0.144725 0.842517 0.689320 H\n0.102210 0.000876 0.525968 H\n0.343375 0.649177 0.466592 H\n0.397790 0.999124 0.025968 H\n0.967228 0.126681 0.246358 H\n0.136904 0.166945 0.258633 H\n0.718341 0.651784 0.405768 H\n0.658127 0.677644 0.870025 H\n0.812522 0.868704 0.639876 H\n0.062068 0.351016 0.787288 H\n0.198174 0.735348 0.203434 H\n0.310203 0.301587 0.604467 H\n0.698174 0.764652 0.796566 H\n0.098454 0.754876 0.617673 H\n0.532879 0.323669 0.541310 H\n0.021504 0.399110 0.022526 H\n0.602210 0.499124 0.474032 H\n0.968135 0.083870 0.394605 H\n0.468135 0.416130 0.605395 H\n0.483701 0.450325 0.405861 H\n0.647650 0.486256 0.374192 H\n0.187478 0.368704 0.860124 H\n0.156625 0.350823 0.966592 H\n0.128236 0.307820 0.417411 H\n0.852350 0.513744 0.874192 H\n0.609391 0.028400 0.184475 H\n0.843375 0.850823 0.533408 H\n0.532772 0.873319 0.746358 H\n0.656625 0.149177 0.033408 H\n0.486244 0.751034 0.720265 H\n0.341873 0.177644 0.629975 H\n0.218341 0.848216 0.594232 H\n0.358890 0.880000 0.887886 H\n0.983701 0.049675 0.594139 H\n0.371764 0.692180 0.917411 H\n0.467121 0.823669 0.958690 H\n0.636904 0.333055 0.741367 H\n0.032879 0.176331 0.458690 H\n0.978496 0.899110 0.477474 H\n0.781659 0.348216 0.905768 H\n0.467228 0.373319 0.753642 H\n0.890609 0.971600 0.684475 H\n0.598454 0.745124 0.382327 H\n0.513756 0.251034 0.779735 H\n0.530713 0.121165 0.648595 H\n0.628236 0.192180 0.582589 H\n0.147650 0.013744 0.625808 H\n0.562068 0.148984 0.212712 H\n0.641110 0.380000 0.612114 H\n0.991032 0.779560 0.518126 H\n0.516299 0.950325 0.094139 H\n0.016299 0.549675 0.905861 H\n0.531865 0.916130 0.894605 H\n0.301826 0.264652 0.703434 H\n0.491032 0.720440 0.481874 H\n0.644725 0.657483 0.310680 H\n0.871764 0.807820 0.082589 H\n0.312522 0.631296 0.360124 H\n0.810203 0.198413 0.395533 H\n0.013756 0.248966 0.220265 H\n0.967121 0.676331 0.041310 H\n0.858890 0.620000 0.112114 H\n0.352350 0.986256 0.125808 H\n0.401546 0.245124 0.117673 H\n0.172999 0.312285 0.316787 H\n0.689797 0.801587 0.895533 H\n0.281659 0.151784 0.094232 H\n0.937932 0.851016 0.712712 H\n0.141110 0.120000 0.387886 H\n0.855275 0.342517 0.810680 H\n0.897790 0.500876 0.974032 H\n0.008968 0.279560 0.981874 H\n0.969287 0.878835 0.148595 H\n0.437932 0.648984 0.287288 H\n0.539101 0.355466 0.599991 C\n0.565292 0.502512 0.414215 C\n0.627712 0.669271 0.372773 C\n0.353464 0.253473 0.648121 C\n0.872288 0.330729 0.872773 C\n0.960899 0.644534 0.099991 C\n0.594193 0.103080 0.164316 C\n0.065292 0.997488 0.585785 C\n0.531473 0.311390 0.738929 C\n0.934708 0.497488 0.914215 C\n0.094193 0.396920 0.835684 C\n0.452184 0.646531 0.473044 C\n0.460899 0.855466 0.900009 C\n0.039101 0.144534 0.400009 C\n0.547816 0.146531 0.026956 C\n0.089753 0.312053 0.358004 C\n0.646536 0.753473 0.851879 C\n0.905807 0.896920 0.664316 C\n0.589753 0.187947 0.641996 C\n0.146536 0.746527 0.148121 C\n0.853464 0.246527 0.351879 C\n0.405807 0.603080 0.335684 C\n0.047816 0.353469 0.973044 C\n0.434708 0.002512 0.085785 C\n0.952184 0.853469 0.526956 C\n0.468527 0.811390 0.761071 C\n0.031473 0.188610 0.261071 C\n0.372288 0.169271 0.127227 C\n0.910247 0.812053 0.141996 C\n0.127712 0.830729 0.627227 C\n0.968527 0.688610 0.238929 C\n0.410247 0.687947 0.858004 C\n0.001593 0.074221 0.060883 I\n0.998407 0.574221 0.439117 I\n0.501593 0.425779 0.939117 I\n0.495992 0.204163 0.393644 I\n0.736677 0.424540 0.170662 I\n0.237724 0.575170 0.669341 I\n0.504008 0.704163 0.106356 I\n0.737724 0.924830 0.330659 I\n0.263323 0.924540 0.329338 I\n0.262276 0.424830 0.169341 I\n0.498407 0.925779 0.560883 I\n0.763323 0.575460 0.670662 I\n0.995992 0.295837 0.606356 I\n0.004008 0.795837 0.893644 I\n0.762276 0.075170 0.830659 I\n0.236677 0.075460 0.829338 I\n0.987040 0.395350 0.898993 N\n0.012960 0.895350 0.601007 N\n0.997722 0.723389 0.157417 N\n0.497722 0.776611 0.842583 N\n0.002278 0.223389 0.342583 N\n0.512960 0.604650 0.398993 N\n0.502278 0.276611 0.657417 N\n0.487040 0.104650 0.101007 N\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-Hg-I-N",
"density": 2.4101808080030835,
"density_atomic": 0.06609050406812406,
"volume": 2360.3996095899042,
"volume_molar": 9.111960704358621,
"formula_full": "Hg4 H96 C32 I16 N8",
"formula_reduced": "HgH24C8(I2N)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -750.1344508399999,
"energy_per_atom": -4.808554172051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -741.18245084,
"band_gap": 2.5854,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.711000Z",
"spacegroup": 19
}
]
}