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{
"id": "mp-1245319",
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"structure_string": "Zn50 S50\n1.0\n12.765231 -0.031592 0.259909\n-0.018742 12.898232 -0.510633\n0.251933 -0.503399 14.397244\nZn S\n50 50\ndirect\n0.357832 0.768152 0.924097 Zn\n0.344419 0.309510 0.227144 Zn\n0.518849 0.402434 0.070817 Zn\n0.616180 0.309347 0.722175 Zn\n0.169218 0.117071 0.195702 Zn\n0.893310 0.362564 0.643252 Zn\n0.380502 0.932564 0.760125 Zn\n0.691953 0.164667 0.180104 Zn\n0.191642 0.129817 0.895087 Zn\n0.617345 0.875862 0.784940 Zn\n0.840908 0.446143 0.427028 Zn\n0.596179 0.844876 0.212475 Zn\n0.853866 0.746005 0.990119 Zn\n0.863868 0.985465 0.089052 Zn\n0.200886 0.632432 0.098940 Zn\n0.698057 0.532234 0.933909 Zn\n0.164311 0.154923 0.609508 Zn\n0.991676 0.776246 0.234655 Zn\n0.027962 0.984674 0.412185 Zn\n0.956564 0.016889 0.722858 Zn\n0.007604 0.350205 0.012524 Zn\n0.729075 0.094809 0.536265 Zn\n0.944518 0.323744 0.168364 Zn\n0.478367 0.198975 0.514601 Zn\n0.432978 0.032987 0.032172 Zn\n0.183483 0.763349 0.592361 Zn\n0.829445 0.959933 0.832590 Zn\n0.534441 0.688055 0.125231 Zn\n0.622013 0.024835 0.032044 Zn\n0.719084 0.916416 0.485780 Zn\n0.322509 0.846346 0.161792 Zn\n0.057409 0.470201 0.601046 Zn\n0.392659 0.776576 0.326967 Zn\n0.212293 0.281816 0.409965 Zn\n0.328352 0.053913 0.372520 Zn\n0.753060 0.661214 0.275578 Zn\n0.653914 0.374484 0.252411 Zn\n0.671719 0.525048 0.630885 Zn\n0.036396 0.330467 0.750560 Zn\n0.511588 0.538637 0.373196 Zn\n0.219345 0.531557 0.360194 Zn\n0.304154 0.477945 0.603875 Zn\n0.457519 0.229992 0.888088 Zn\n0.884797 0.611008 0.158183 Zn\n0.637687 0.060053 0.830033 Zn\n0.016902 0.670093 0.729993 Zn\n0.949847 0.544903 0.847497 Zn\n0.821599 0.656472 0.758261 Zn\n0.350549 0.487398 0.901668 Zn\n0.968024 0.725225 0.494004 Zn\n0.677277 0.821035 0.625790 S\n0.012470 0.121462 0.120826 S\n0.320000 0.901886 0.608759 S\n0.040489 0.157204 0.982783 S\n0.185438 0.328842 0.566062 S\n0.328959 0.155610 0.139759 S\n0.179584 0.376233 0.283767 S\n0.960678 0.838739 0.084892 S\n0.681803 0.309153 0.098664 S\n0.770359 0.480123 0.789278 S\n0.580401 0.164470 0.624549 S\n0.545500 0.474317 0.742890 S\n0.396748 0.222524 0.388505 S\n0.248478 0.629092 0.943533 S\n0.359009 0.525137 0.461282 S\n0.883225 0.296144 0.324670 S\n0.455799 0.780321 0.789889 S\n0.352407 0.668716 0.190945 S\n0.013366 0.814268 0.637114 S\n0.757318 0.680350 0.608363 S\n0.856807 0.569161 0.001032 S\n0.886262 0.188587 0.556851 S\n0.788499 0.063932 0.969289 S\n0.147974 0.107076 0.356136 S\n0.539340 0.562620 0.999166 S\n0.096131 0.158490 0.761693 S\n0.694983 0.516298 0.353826 S\n0.152999 0.701128 0.423295 S\n0.368855 0.345872 0.986201 S\n0.748206 0.381131 0.554905 S\n0.074189 0.427625 0.883244 S\n0.762481 0.789296 0.863907 S\n0.515730 0.720969 0.424192 S\n0.987350 0.541291 0.472238 S\n0.157667 0.869128 0.247904 S\n0.179698 0.604307 0.665893 S\n0.708115 0.989625 0.184812 S\n0.632813 0.237236 0.861766 S\n0.385965 0.429797 0.735833 S\n0.650115 0.793216 0.368360 S\n0.476930 0.429362 0.234684 S\n0.358595 0.079013 0.861687 S\n0.211900 0.839796 0.377940 S\n0.430309 0.939059 0.272706 S\n0.730818 0.234328 0.332665 S\n0.303051 0.904695 0.021354 S\n0.997081 0.069838 0.564928 S\n0.918276 0.844252 0.383458 S\n0.303172 0.044711 0.548779 S\n0.060466 0.606449 0.197651 S\n",
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"elements": [
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],
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"volume": 2366.362635614463,
"volume_molar": 14.250568880874887,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.55026794,
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"updated_at": "2021-11-28T01:37:05.079000Z",
"spacegroup": 1
},
{
"id": "mp-1213671",
"created_at": "2022-09-04T14:42:06.977542Z",
"structure_string": "Cu1 Sn3 F6\n1.0\n-11.035860 0.000000 0.000000\n5.361303 10.189257 0.000000\n-0.410449 -3.116185 -21.044162\nCu Sn F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.398648 0.005321 0.082311 F\n0.601352 0.994679 0.917689 F\n0.922024 0.926812 0.407227 F\n0.077976 0.073188 0.592773 F\n0.708716 0.618645 0.995571 F\n0.291284 0.381355 0.004429 F\n",
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"elements": [
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"Sn",
"F"
],
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"volume": 2366.357382730313,
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"formula_full": "Cu1 Sn3 F6",
"formula_reduced": "CuSn3F6",
"formula_anonymous": "AB3C6",
"energy": -39.45231492,
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},
{
"id": "mp-705435",
"created_at": "2022-09-04T14:47:22.073935Z",
"structure_string": "Fe16 Mo24 O96\n1.0\n9.524688 0.000000 0.000000\n0.000000 16.183672 0.000000\n0.000000 5.309178 15.350874\nFe Mo O\n16 24 96\ndirect\n0.032139 0.314266 0.569959 Fe\n0.968755 0.565426 0.815096 Fe\n0.031249 0.934497 0.683377 Fe\n0.531245 0.065426 0.815096 Fe\n0.034366 0.818706 0.060575 Fe\n0.468755 0.934574 0.184904 Fe\n0.465634 0.318706 0.060575 Fe\n0.965634 0.181294 0.939425 Fe\n0.968751 0.065503 0.316623 Fe\n0.031245 0.434574 0.184904 Fe\n0.534366 0.681294 0.939425 Fe\n0.468751 0.434497 0.683377 Fe\n0.967861 0.685734 0.430041 Fe\n0.467861 0.814266 0.569959 Fe\n0.531249 0.565503 0.316623 Fe\n0.532139 0.185734 0.430041 Fe\n0.253530 0.015371 0.982132 Mo\n0.380797 0.872036 0.771867 Mo\n0.385475 0.232108 0.619875 Mo\n0.389886 0.378039 0.264218 Mo\n0.753530 0.484629 0.017868 Mo\n0.246470 0.515371 0.982132 Mo\n0.745699 0.989515 0.513178 Mo\n0.619852 0.270591 0.873767 Mo\n0.619203 0.127964 0.228133 Mo\n0.610114 0.621961 0.735782 Mo\n0.380148 0.729409 0.126233 Mo\n0.880148 0.770591 0.873767 Mo\n0.889886 0.121961 0.735782 Mo\n0.110114 0.878039 0.264218 Mo\n0.245699 0.510485 0.486822 Mo\n0.885475 0.267892 0.380125 Mo\n0.114525 0.732108 0.619875 Mo\n0.880797 0.627964 0.228133 Mo\n0.746470 0.984629 0.017868 Mo\n0.754301 0.489515 0.513178 Mo\n0.614525 0.767892 0.380125 Mo\n0.254301 0.010485 0.486822 Mo\n0.119203 0.372036 0.771867 Mo\n0.119852 0.229409 0.126233 Mo\n0.062489 0.864669 0.162610 O\n0.428743 0.134375 0.706323 O\n0.362801 0.537216 0.395644 O\n0.481176 0.234044 0.524006 O\n0.379474 0.593104 0.983811 O\n0.324142 0.411620 0.991208 O\n0.630738 0.996811 0.927541 O\n0.496019 0.543340 0.714451 O\n0.301515 0.733265 0.604256 O\n0.437511 0.364669 0.162610 O\n0.008361 0.226139 0.038065 O\n0.801515 0.766735 0.395744 O\n0.137199 0.037216 0.395644 O\n0.435181 0.324926 0.649959 O\n0.904335 0.867261 0.781773 O\n0.664796 0.092501 0.503943 O\n0.071257 0.634375 0.706323 O\n0.341010 0.500382 0.584918 O\n0.824142 0.088380 0.008792 O\n0.164796 0.407499 0.496057 O\n0.488477 0.955390 0.789995 O\n0.841010 0.999618 0.415082 O\n0.288049 0.916043 0.254989 O\n0.075295 0.323445 0.155326 O\n0.503981 0.456660 0.285549 O\n0.996019 0.956660 0.285549 O\n0.675858 0.588380 0.008792 O\n0.175858 0.911620 0.991208 O\n0.130738 0.503189 0.072459 O\n0.619201 0.904518 0.528027 O\n0.862801 0.962784 0.604356 O\n0.198485 0.233265 0.604256 O\n0.637199 0.462784 0.604356 O\n0.068650 0.360091 0.670484 O\n0.595665 0.367261 0.781773 O\n0.301259 0.401754 0.764975 O\n0.568650 0.139909 0.329516 O\n0.562489 0.635331 0.837390 O\n0.937511 0.135331 0.837390 O\n0.597368 0.725238 0.650210 O\n0.880799 0.404518 0.528027 O\n0.575295 0.176555 0.844674 O\n0.003981 0.043340 0.714451 O\n0.151797 0.553993 0.881568 O\n0.931350 0.639909 0.329516 O\n0.848203 0.446007 0.118432 O\n0.698741 0.598246 0.235025 O\n0.158990 0.000382 0.584918 O\n0.571257 0.865625 0.293677 O\n0.211951 0.416043 0.254989 O\n0.658990 0.499618 0.415082 O\n0.697777 0.765506 0.903191 O\n0.801259 0.098246 0.235025 O\n0.711951 0.083957 0.745011 O\n0.935181 0.175074 0.350041 O\n0.335204 0.907499 0.496057 O\n0.302223 0.234494 0.096809 O\n0.651797 0.946007 0.118432 O\n0.835204 0.592501 0.503943 O\n0.902632 0.225238 0.650210 O\n0.119201 0.595482 0.471973 O\n0.120526 0.093104 0.983811 O\n0.518824 0.765956 0.475994 O\n0.788049 0.583957 0.745011 O\n0.402632 0.274762 0.349790 O\n0.018824 0.734044 0.524006 O\n0.491639 0.726139 0.038065 O\n0.369262 0.003189 0.072459 O\n0.928743 0.365625 0.293677 O\n0.802223 0.265506 0.903191 O\n0.698485 0.266735 0.395744 O\n0.988477 0.544610 0.210005 O\n0.431350 0.860091 0.670484 O\n0.095665 0.132739 0.218227 O\n0.879474 0.906896 0.016189 O\n0.064819 0.824926 0.649959 O\n0.508361 0.273861 0.961935 O\n0.403408 0.770791 0.859371 O\n0.404335 0.632739 0.218227 O\n0.096592 0.270791 0.859371 O\n0.197777 0.734494 0.096809 O\n0.380799 0.095482 0.471973 O\n0.924705 0.676555 0.844674 O\n0.869262 0.496811 0.927541 O\n0.991639 0.773861 0.961935 O\n0.424705 0.823445 0.155326 O\n0.981176 0.265956 0.475994 O\n0.511523 0.044610 0.210005 O\n0.564819 0.675074 0.350041 O\n0.620526 0.406896 0.016189 O\n0.198741 0.901754 0.764975 O\n0.097368 0.774762 0.349790 O\n0.348203 0.053993 0.881568 O\n0.011523 0.455390 0.789995 O\n0.596592 0.229209 0.140629 O\n0.903408 0.729209 0.140629 O\n",
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"elements": [
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],
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"density": 3.3207406306123266,
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"volume": 2366.2516689168137,
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"formula_full": "Fe16 Mo24 O96",
"formula_reduced": "Fe2(MoO4)3",
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"energy": -1128.68143774,
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},
{
"id": "mp-680008",
"created_at": "2022-09-04T14:41:59.346895Z",
"structure_string": "P24 N24 Cl40 O4\n1.0\n9.528564 0.000000 0.000000\n0.000000 11.675302 0.000000\n0.000000 5.424467 21.263383\nP N Cl O\n24 24 40 4\ndirect\n0.207245 0.609487 0.479390 P\n0.410732 0.666937 0.852069 P\n0.382905 0.762994 0.049320 P\n0.651700 0.179582 0.528205 P\n0.617095 0.237006 0.950680 P\n0.117095 0.762994 0.549320 P\n0.566965 0.872507 0.818730 P\n0.792755 0.390513 0.520610 P\n0.433035 0.127493 0.181270 P\n0.132196 0.319055 0.729876 P\n0.151700 0.820418 0.971795 P\n0.066965 0.127493 0.681270 P\n0.089268 0.666937 0.352069 P\n0.707245 0.390513 0.020610 P\n0.867804 0.680945 0.270124 P\n0.933035 0.872507 0.318730 P\n0.910732 0.333063 0.647931 P\n0.367804 0.319055 0.229876 P\n0.292755 0.609487 0.979390 P\n0.848300 0.179582 0.028205 P\n0.589268 0.333063 0.147931 P\n0.348300 0.820418 0.471795 P\n0.632196 0.680945 0.770124 P\n0.882905 0.237006 0.450680 P\n0.349307 0.183132 0.230132 N\n0.404494 0.646222 0.024952 N\n0.732580 0.142971 0.983884 N\n0.267420 0.857029 0.016116 N\n0.836290 0.304529 0.045036 N\n0.767420 0.142971 0.483884 N\n0.904494 0.353778 0.475048 N\n0.951272 0.206573 0.637474 N\n0.663710 0.304529 0.545036 N\n0.451272 0.793427 0.862526 N\n0.979244 0.602583 0.317225 N\n0.849307 0.816868 0.269868 N\n0.479244 0.397417 0.182775 N\n0.095506 0.646222 0.524952 N\n0.232580 0.857029 0.516116 N\n0.520756 0.602583 0.817225 N\n0.336290 0.695471 0.454964 N\n0.163710 0.695471 0.954964 N\n0.048728 0.793427 0.362526 N\n0.650693 0.816868 0.769868 N\n0.020756 0.397417 0.682775 N\n0.548728 0.206573 0.137474 N\n0.595506 0.353778 0.975048 N\n0.150693 0.183132 0.730132 N\n0.067949 0.154177 0.454138 Cl\n0.522217 0.975664 0.228998 Cl\n0.223618 0.674731 0.807398 Cl\n0.654573 0.285000 0.857238 Cl\n0.220516 0.446569 0.018346 Cl\n0.022217 0.024336 0.271002 Cl\n0.818801 0.597725 0.785177 Cl\n0.318801 0.402275 0.714823 Cl\n0.279484 0.446569 0.518346 Cl\n0.540306 0.831859 0.509205 Cl\n0.720516 0.553431 0.481654 Cl\n0.910389 0.674688 0.180645 Cl\n0.932051 0.845823 0.545862 Cl\n0.567949 0.845823 0.045862 Cl\n0.977783 0.975664 0.728998 Cl\n0.589611 0.674688 0.680645 Cl\n0.681199 0.597725 0.285177 Cl\n0.154573 0.715000 0.642762 Cl\n0.345427 0.715000 0.142762 Cl\n0.410389 0.325312 0.319355 Cl\n0.276382 0.674731 0.307398 Cl\n0.139429 0.948538 0.891800 Cl\n0.794250 0.929223 0.373879 Cl\n0.432051 0.154177 0.954138 Cl\n0.205750 0.070777 0.626121 Cl\n0.294250 0.070777 0.126121 Cl\n0.477783 0.024336 0.771002 Cl\n0.181199 0.402275 0.214823 Cl\n0.845427 0.285000 0.357238 Cl\n0.776382 0.325269 0.192602 Cl\n0.959694 0.831859 0.009205 Cl\n0.723618 0.325269 0.692602 Cl\n0.459694 0.168141 0.490795 Cl\n0.779484 0.553431 0.981654 Cl\n0.360571 0.948538 0.391800 Cl\n0.040306 0.168141 0.990795 Cl\n0.089611 0.325312 0.819355 Cl\n0.705750 0.929223 0.873879 Cl\n0.639429 0.051462 0.608200 Cl\n0.860571 0.051462 0.108200 Cl\n0.375647 0.580517 0.919685 O\n0.624353 0.419483 0.080315 O\n0.124353 0.580517 0.419685 O\n0.875647 0.419483 0.580315 O\n",
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"formula_full": "P24 N24 Cl40 O4",
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},
{
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{
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