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{
"id": "mp-997034",
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"structure_string": "Ba2 Cu2 O4\n1.0\n2.010403 -8.323052 0.000000\n2.010403 8.323052 0.000000\n0.000000 0.000000 4.095711\nBa Cu O\n2 2 4\ndirect\n0.663623 0.336377 0.250000 Ba\n0.336377 0.663623 0.750000 Ba\n0.938426 0.061574 0.250000 Cu\n0.061574 0.938426 0.750000 Cu\n0.175694 0.824306 0.750000 O\n0.051814 0.948186 0.250000 O\n0.824306 0.175694 0.250000 O\n0.948186 0.051814 0.750000 O\n",
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{
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{
"id": "mp-655489",
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"structure_string": "Pb4 Se1 Br6\n1.0\n-2.187231 5.086116 8.023080\n2.187231 -5.086116 8.023080\n2.187231 5.086116 -8.023080\nPb Se Br\n4 1 6\ndirect\n0.492236 0.500000 0.992236 Pb\n0.514986 0.740588 0.774397 Pb\n0.035638 0.000000 0.035638 Pb\n0.033809 0.259412 0.774397 Pb\n0.213295 0.500000 0.713295 Se\n0.327969 0.863947 0.464022 Br\n0.600075 0.136053 0.464022 Br\n0.912262 0.622406 0.289856 Br\n0.667449 0.377594 0.289856 Br\n0.882972 0.808487 0.074485 Br\n0.265998 0.191513 0.074485 Br\n",
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"formula_full": "Pb4 Se1 Br6",
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"spacegroup": 44
},
{
"id": "mp-22296",
"created_at": "2022-09-04T14:48:28.512032Z",
"structure_string": "V10 Pb4 O24\n1.0\n5.382994 0.000000 0.000000\n0.000000 8.378770 0.000000\n0.000000 1.809101 11.786999\nV Pb O\n10 4 24\ndirect\n0.119632 0.846070 0.975792 V\n0.119632 0.153930 0.524208 V\n0.880368 0.153930 0.024208 V\n0.880368 0.846070 0.475792 V\n0.894603 0.563838 0.881791 V\n0.894603 0.436162 0.618209 V\n0.105397 0.436162 0.118209 V\n0.105397 0.563838 0.381791 V\n0.892348 0.000000 0.750000 V\n0.107652 0.000000 0.250000 V\n0.646629 0.720719 0.177479 Pb\n0.646629 0.279281 0.322521 Pb\n0.353371 0.279281 0.822521 Pb\n0.353371 0.720719 0.677479 Pb\n0.586904 0.000000 0.750000 O\n0.413096 0.000000 0.250000 O\n0.939096 0.500000 0.250000 O\n0.060904 0.500000 0.750000 O\n0.976899 0.939369 0.105495 O\n0.976899 0.060631 0.394505 O\n0.023101 0.060631 0.894505 O\n0.023101 0.939369 0.605495 O\n0.408656 0.453913 0.137082 O\n0.408656 0.546087 0.362918 O\n0.591344 0.546087 0.862918 O\n0.591344 0.453913 0.637082 O\n0.988523 0.787494 0.330033 O\n0.988523 0.212506 0.169967 O\n0.578283 0.826631 0.492459 O\n0.578283 0.173369 0.007541 O\n0.421717 0.173369 0.507541 O\n0.421717 0.826631 0.992459 O\n0.035873 0.635185 0.530343 O\n0.035873 0.364815 0.969657 O\n0.964127 0.364815 0.469657 O\n0.964127 0.635185 0.030343 O\n0.011477 0.787494 0.830033 O\n0.011477 0.212506 0.669967 O\n",
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"elements": [
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],
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"density": 5.379295750331932,
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"volume": 531.6274675259294,
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"formula_full": "V10 Pb4 O24",
"formula_reduced": "V5(PbO6)2",
"formula_anonymous": "A2B5C12",
"energy": -311.64356952,
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{
"id": "mp-562649",
"created_at": "2022-09-04T14:48:28.514288Z",
"structure_string": "Ba3 Co10 O17\n1.0\n12.246096 -2.861439 0.000000\n12.246096 2.861439 0.000000\n11.577489 0.000000 4.910852\nBa Co O\n3 10 17\ndirect\n0.601532 0.601532 0.601532 Ba\n0.398468 0.398468 0.398468 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Co\n0.768155 0.768155 0.768155 Co\n0.304630 0.304630 0.304630 Co\n0.695370 0.695370 0.695370 Co\n0.231845 0.231845 0.231845 Co\n0.000000 0.000000 0.500000 Co\n0.088108 0.088108 0.088108 Co\n0.911892 0.911892 0.911892 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.352570 0.352570 0.883275 O\n0.140544 0.140544 0.140544 O\n0.647430 0.647430 0.116725 O\n0.116725 0.647430 0.647430 O\n0.352570 0.883275 0.352570 O\n0.887669 0.432124 0.887669 O\n0.887669 0.887669 0.432124 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.112331 0.112331 0.567876 O\n0.112331 0.567876 0.112331 O\n0.883275 0.352570 0.352570 O\n0.647430 0.116725 0.647430 O\n0.432124 0.887669 0.887669 O\n0.000000 0.500000 0.500000 O\n0.859456 0.859456 0.859456 O\n0.567876 0.112331 0.112331 O\n",
"nsites": 30,
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"density": 6.143442265862745,
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"volume": 344.16681535905747,
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"formula_full": "Ba3 Co10 O17",
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"energy": -210.49163961,
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"spacegroup": 166
},
{
"id": "mp-722515",
"created_at": "2022-09-04T14:48:28.519077Z",
"structure_string": "Na1 Cu2 H2 Se2 O10\n1.0\n3.181112 4.710469 0.000000\n-3.181112 4.710469 0.000000\n0.000000 4.077529 6.796813\nNa Cu H Se O\n1 2 2 2 10\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.711316 0.711316 0.796328 H\n0.288684 0.288684 0.203672 H\n0.084475 0.084475 0.700529 Se\n0.915525 0.915525 0.299471 Se\n0.182866 0.182866 0.825751 O\n0.817134 0.817134 0.174249 O\n0.226706 0.226706 0.463540 O\n0.773294 0.773294 0.536460 O\n0.743598 0.185054 0.752087 O\n0.185054 0.743598 0.752087 O\n0.256402 0.814946 0.247913 O\n0.814946 0.256402 0.247913 O\n0.676024 0.676024 0.938295 O\n0.323976 0.323976 0.061705 O\n",
"nsites": 17,
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"volume": 203.69408928599302,
"volume_molar": 7.215732221530929,
"formula_full": "Na1 Cu2 H2 Se2 O10",
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{
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"structure_string": "Sc2 B2 N4\n1.0\n3.354908 0.000000 0.000000\n-1.677454 2.905457 0.000000\n0.000000 0.000000 9.824356\nSc B N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.666674 0.333348 0.250000 B\n0.333326 0.666652 0.750000 B\n0.666672 0.333344 0.113734 N\n0.333328 0.666656 0.886266 N\n0.333328 0.666656 0.613734 N\n0.666672 0.333344 0.386266 N\n",
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{
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"structure_string": "Li12 Mo8 P12 O48\n1.0\n8.946188 0.000000 0.000000\n0.000000 8.962348 0.000000\n0.000000 8.933606 12.544338\nLi Mo P O\n12 8 12 48\ndirect\n0.296228 0.691192 0.243789 Li\n0.902210 0.606807 0.306772 Li\n0.231195 0.973470 0.822012 Li\n0.731195 0.026530 0.677988 Li\n0.402210 0.393193 0.193228 Li\n0.796228 0.308808 0.256211 Li\n0.203772 0.691192 0.743789 Li\n0.597790 0.606807 0.806772 Li\n0.268805 0.973470 0.322012 Li\n0.768805 0.026530 0.177988 Li\n0.097790 0.393193 0.693228 Li\n0.703772 0.308808 0.756211 Li\n0.546779 0.862560 0.888529 Mo\n0.960245 0.636276 0.111781 Mo\n0.460245 0.363724 0.388219 Mo\n0.046779 0.137440 0.611471 Mo\n0.953221 0.862560 0.388529 Mo\n0.539755 0.636276 0.611781 Mo\n0.039755 0.363724 0.888219 Mo\n0.453221 0.137440 0.111471 Mo\n0.751953 0.449274 0.508815 P\n0.608760 0.746406 0.151409 P\n0.903426 0.048816 0.848931 P\n0.403426 0.951184 0.651069 P\n0.108760 0.253594 0.348591 P\n0.251953 0.550726 0.991185 P\n0.748047 0.449274 0.008815 P\n0.891240 0.746406 0.651409 P\n0.596574 0.048816 0.348931 P\n0.096574 0.951184 0.151069 P\n0.391240 0.253594 0.848591 P\n0.248047 0.550726 0.491185 P\n0.136088 0.395221 0.567172 O\n0.305788 0.531516 0.402924 O\n0.410414 0.102301 0.829630 O\n0.109544 0.771413 0.157261 O\n0.629063 0.459189 0.437237 O\n0.769028 0.666371 0.190813 O\n0.941332 0.880945 0.958083 O\n0.589413 0.820536 0.035068 O\n0.747872 0.033140 0.807969 O\n0.029416 0.085023 0.768248 O\n0.830264 0.259646 0.567599 O\n0.485439 0.595631 0.219113 O\n0.985439 0.404369 0.280887 O\n0.330264 0.740354 0.932401 O\n0.529416 0.914977 0.731752 O\n0.247872 0.966860 0.692031 O\n0.441332 0.119055 0.541917 O\n0.089413 0.179464 0.464932 O\n0.269028 0.333629 0.309187 O\n0.129063 0.540811 0.062763 O\n0.910414 0.897699 0.670370 O\n0.609544 0.228587 0.342739 O\n0.805788 0.468484 0.097076 O\n0.636088 0.604779 0.932828 O\n0.363912 0.395221 0.067172 O\n0.194212 0.531516 0.902924 O\n0.390456 0.771413 0.657261 O\n0.089586 0.102301 0.329630 O\n0.870937 0.459189 0.937237 O\n0.730972 0.666371 0.690813 O\n0.910587 0.820536 0.535068 O\n0.558668 0.880945 0.458083 O\n0.752128 0.033140 0.307969 O\n0.470584 0.085023 0.268248 O\n0.669736 0.259646 0.067599 O\n0.014561 0.595631 0.719113 O\n0.514561 0.404369 0.780887 O\n0.169736 0.740354 0.432401 O\n0.970584 0.914977 0.231752 O\n0.252128 0.966860 0.192031 O\n0.410587 0.179464 0.964932 O\n0.058668 0.119055 0.041917 O\n0.230972 0.333629 0.809187 O\n0.370937 0.540811 0.562763 O\n0.890456 0.228587 0.842739 O\n0.589586 0.897699 0.170370 O\n0.694212 0.468484 0.597076 O\n0.863912 0.604779 0.432828 O\n",
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{
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"structure_string": "K6 H10 Pt2\n1.0\n7.458556 0.000000 0.000000\n0.000000 7.458556 0.000000\n0.000000 0.000000 5.780245\nK H Pt\n6 10 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.185230 0.685230 0.500000 K\n0.814770 0.314770 0.500000 K\n0.685230 0.814770 0.500000 K\n0.314770 0.185230 0.500000 K\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.613242 0.113242 0.799945 H\n0.386758 0.886758 0.799945 H\n0.113242 0.386758 0.799945 H\n0.886758 0.613242 0.799945 H\n0.386758 0.886758 0.200055 H\n0.613242 0.113242 0.200055 H\n0.886758 0.613242 0.200055 H\n0.113242 0.386758 0.200055 H\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n",
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{
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"structure_string": "Na6 Np2 H10 S4 O25\n1.0\n7.105467 -0.015883 -0.006256\n-0.023026 7.938080 0.026550\n-0.006206 0.142679 10.816349\nNa Np H S O\n6 2 10 4 25\ndirect\n0.001759 0.999475 0.498883 Na\n0.252283 0.995980 0.778848 Na\n0.448736 0.682426 0.049142 Na\n0.502353 0.000563 0.500072 Na\n0.752019 0.011367 0.219678 Na\n0.965682 0.303266 0.968173 Na\n0.253039 0.363978 0.309339 Np\n0.752697 0.633160 0.690056 Np\n0.981527 0.715594 0.330195 H\n0.085934 0.845751 0.245248 H\n0.402682 0.852898 0.256329 H\n0.506419 0.716103 0.336850 H\n0.486531 0.283310 0.669919 H\n0.587982 0.153758 0.755740 H\n0.711767 0.480446 0.966868 H\n0.792909 0.589009 0.073445 H\n0.901536 0.146331 0.746872 H\n0.002386 0.282883 0.664518 H\n0.252947 0.639045 0.597892 S\n0.253020 0.088691 0.099873 S\n0.752853 0.361940 0.406036 S\n0.749512 0.903532 0.903595 S\n0.008240 0.164462 0.689772 O\n0.081434 0.163445 0.161533 O\n0.082436 0.571164 0.662555 O\n0.255852 0.581957 0.468008 O\n0.252473 0.826446 0.599508 O\n0.251516 0.193862 0.429294 O\n0.253306 0.526875 0.185110 O\n0.245250 0.131934 0.967025 O\n0.254234 0.902286 0.120155 O\n0.420487 0.572280 0.666020 O\n0.419912 0.165028 0.162830 O\n0.495777 0.162638 0.687937 O\n0.511425 0.834824 0.311696 O\n0.576969 0.828869 0.842659 O\n0.582308 0.430483 0.343416 O\n0.724280 0.484152 0.058546 O\n0.752157 0.174640 0.402370 O\n0.755486 0.415285 0.537330 O\n0.754704 0.089893 0.884882 O\n0.759038 0.464877 0.812846 O\n0.749996 0.803813 0.570994 O\n0.744966 0.858644 0.036912 O\n0.921912 0.431025 0.340586 O\n0.915279 0.826660 0.840310 O\n0.991590 0.835951 0.312134 O\n",
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"formula_full": "Na6 Np2 H10 S4 O25",
"formula_reduced": "Na6Np2H10S4O25",
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"spacegroup": 1
},
{
"id": "mp-1245589",
"created_at": "2022-09-04T14:48:28.531114Z",
"structure_string": "Mg2 Pb1 N2\n1.0\n3.626862 -0.000001 -0.000004\n-1.813433 3.140957 0.000000\n-0.000005 -0.000003 6.565892\nMg Pb N\n2 1 2\ndirect\n0.666668 0.333334 0.138776 Mg\n0.333332 0.666666 0.861224 Mg\n0.000000 0.000000 0.500000 Pb\n0.666665 0.333332 0.797455 N\n0.333335 0.666668 0.202545 N\n",
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],
"chemical_system": "Mg-N-Pb",
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"density_atomic": 0.06684721470761905,
"volume": 74.79743205261946,
"volume_molar": 9.008813286148202,
"formula_full": "Mg2 Pb1 N2",
"formula_reduced": "Mg2PbN2",
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"updated_at": "2021-11-28T01:39:43.440000Z",
"spacegroup": 164
},
{
"id": "mp-776758",
"created_at": "2022-09-04T14:48:28.534979Z",
"structure_string": "Li8 Fe12 F32\n1.0\n-5.483507 5.483507 5.040674\n5.483507 -5.483507 5.040674\n5.483507 5.483507 -5.040674\nLi Fe F\n8 12 32\ndirect\n0.336736 0.438783 0.285675 Li\n0.096892 0.698939 0.785675 Li\n0.948939 0.663264 0.102047 Li\n0.688783 0.903108 0.602047 Li\n0.301061 0.086736 0.397953 Li\n0.561217 0.846892 0.897953 Li\n0.913264 0.311217 0.214325 Li\n0.153108 0.051061 0.714325 Li\n0.784238 0.613383 0.440381 Fe\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.656143 0.215762 0.829145 Fe\n0.863383 0.923002 0.329145 Fe\n0.173002 0.343857 0.559619 Fe\n0.076998 0.406143 0.940381 Fe\n0.386617 0.826998 0.170855 Fe\n0.593857 0.534238 0.670855 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.465762 0.136617 0.059619 Fe\n0.814479 0.661020 0.245244 F\n0.245475 0.835113 0.328033 F\n0.742919 0.832558 0.828033 F\n0.764865 0.366217 0.336451 F\n0.819235 0.564479 0.653459 F\n0.082558 0.754525 0.589639 F\n0.164887 0.492919 0.410361 F\n0.678414 0.514865 0.898648 F\n0.633783 0.970233 0.398648 F\n0.911020 0.165776 0.346541 F\n0.029767 0.428414 0.663549 F\n0.572711 0.629971 0.483701 F\n0.103730 0.660990 0.983701 F\n0.834224 0.180765 0.745244 F\n0.339010 0.322711 0.442740 F\n0.370029 0.853730 0.942740 F\n0.879971 0.896270 0.557260 F\n0.910990 0.427289 0.057260 F\n0.415776 0.569235 0.754756 F\n0.146270 0.089010 0.516299 F\n0.677289 0.120029 0.016299 F\n0.220233 0.321586 0.836451 F\n0.338980 0.584224 0.153459 F\n0.571586 0.235135 0.601352 F\n0.616217 0.779767 0.101352 F\n0.085113 0.257081 0.089639 F\n0.167442 0.995475 0.910361 F\n0.430765 0.185521 0.846541 F\n0.485135 0.383783 0.163549 F\n0.507081 0.917442 0.671967 F\n0.004525 0.914887 0.171967 F\n0.435521 0.088980 0.254756 F\n",
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]
}