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{
"id": "mp-31207",
"created_at": "2022-09-04T14:47:11.717252Z",
"structure_string": "Zr10 Ga2 Sn6\n1.0\n4.364336 -7.559251 0.000000\n4.364336 7.559251 0.000000\n0.000000 0.000000 5.916084\nZr Ga Sn\n10 2 6\ndirect\n0.000000 0.266721 0.250000 Zr\n0.733279 0.000000 0.750000 Zr\n0.733279 0.733279 0.250000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.733279 0.750000 Zr\n0.266721 0.266721 0.750000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.266721 0.000000 0.250000 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.612244 0.000000 0.250000 Sn\n0.387756 0.000000 0.750000 Sn\n0.387756 0.387756 0.250000 Sn\n0.000000 0.612244 0.250000 Sn\n0.000000 0.387756 0.750000 Sn\n0.612244 0.612244 0.750000 Sn\n",
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{
"id": "mp-1214740",
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"structure_string": "Ba8 Zr8 Si12 O48\n1.0\n10.464865 0.000000 0.000000\n0.000000 10.464865 0.000000\n0.000000 0.000000 10.464865\nBa Zr Si O\n8 8 12 48\ndirect\n0.052005 0.052005 0.052005 Ba\n0.447995 0.947995 0.552005 Ba\n0.947995 0.552005 0.447995 Ba\n0.552005 0.447995 0.947995 Ba\n0.815644 0.815644 0.815644 Ba\n0.684356 0.184356 0.315644 Ba\n0.184356 0.315644 0.684356 Ba\n0.315644 0.684356 0.184356 Ba\n0.334871 0.334871 0.334871 Zr\n0.165129 0.665129 0.834871 Zr\n0.665129 0.834871 0.165129 Zr\n0.834871 0.165129 0.665129 Zr\n0.600675 0.600675 0.600675 Zr\n0.899325 0.399325 0.100675 Zr\n0.399325 0.100675 0.899325 Zr\n0.100675 0.899325 0.399325 Zr\n0.019886 0.214022 0.376020 Si\n0.480114 0.785978 0.876020 Si\n0.980114 0.714022 0.123980 Si\n0.376020 0.019886 0.214022 Si\n0.519886 0.285978 0.623980 Si\n0.876020 0.480114 0.785978 Si\n0.123980 0.980114 0.714022 Si\n0.623980 0.519886 0.285978 Si\n0.214022 0.376020 0.019886 Si\n0.714022 0.123980 0.980114 Si\n0.285978 0.623980 0.519886 Si\n0.785978 0.876020 0.480114 Si\n0.012754 0.066698 0.321289 O\n0.487246 0.933302 0.821289 O\n0.987246 0.566698 0.178711 O\n0.321289 0.012754 0.066698 O\n0.512754 0.433302 0.678711 O\n0.821289 0.487246 0.933302 O\n0.178711 0.987246 0.566698 O\n0.678711 0.512754 0.433302 O\n0.066698 0.321289 0.012754 O\n0.566698 0.178711 0.987246 O\n0.433302 0.678711 0.512754 O\n0.933302 0.821289 0.487246 O\n0.264779 0.493617 0.437008 O\n0.235221 0.506383 0.937008 O\n0.735221 0.993617 0.062992 O\n0.437008 0.264779 0.493617 O\n0.764779 0.006383 0.562992 O\n0.937008 0.235221 0.506383 O\n0.062992 0.735221 0.993617 O\n0.562992 0.764779 0.006383 O\n0.493617 0.437008 0.264779 O\n0.993617 0.062992 0.735221 O\n0.006383 0.562992 0.764779 O\n0.506383 0.937008 0.235221 O\n0.051119 0.808337 0.228357 O\n0.448881 0.191663 0.728357 O\n0.948881 0.308337 0.271643 O\n0.228357 0.051119 0.808337 O\n0.551119 0.691663 0.771643 O\n0.728357 0.448881 0.191663 O\n0.271643 0.948881 0.308337 O\n0.771643 0.551119 0.691663 O\n0.808337 0.228357 0.051119 O\n0.308337 0.271643 0.948881 O\n0.691663 0.771643 0.551119 O\n0.191663 0.728357 0.448881 O\n0.166031 0.256591 0.406968 O\n0.333969 0.743409 0.906968 O\n0.833969 0.756591 0.093032 O\n0.406968 0.166031 0.256591 O\n0.666031 0.243409 0.593032 O\n0.906968 0.333969 0.743409 O\n0.093032 0.833969 0.756591 O\n0.593032 0.666031 0.243409 O\n0.256591 0.406968 0.166031 O\n0.756591 0.093032 0.833969 O\n0.243409 0.593032 0.666031 O\n0.743409 0.906968 0.333969 O\n",
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"elements": [
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],
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"density_atomic": 0.06631514166940906,
"volume": 1146.0429411260463,
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"formula_full": "Ba8 Zr8 Si12 O48",
"formula_reduced": "Ba2Zr2(SiO4)3",
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"spacegroup": 198
},
{
"id": "mp-1094202",
"created_at": "2022-09-04T14:47:09.077433Z",
"structure_string": "Mg1 Sn3\n1.0\n-1.688683 2.728191 5.644625\n1.688683 -2.728191 5.644625\n1.688683 2.728191 -5.644625\nMg Sn\n1 3\ndirect\n0.668674 0.000000 0.668674 Mg\n0.169507 0.500000 0.669507 Sn\n0.251824 0.254247 0.997577 Sn\n0.743329 0.745753 0.997577 Sn\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.03845404248874971,
"volume": 104.02027306154504,
"volume_molar": 15.660618156756511,
"formula_full": "Mg1 Sn3",
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"updated_at": "2021-11-28T01:37:54.046000Z",
"spacegroup": 44
},
{
"id": "mp-1019888",
"created_at": "2022-09-04T14:47:07.992421Z",
"structure_string": "K1 Na2 B1 N2\n1.0\n-2.133406 2.133406 5.180034\n2.133406 -2.133406 5.180034\n2.133406 2.133406 -5.180034\nK Na B N\n1 2 1 2\ndirect\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 B\n0.869244 0.869244 0.000000 N\n0.130756 0.130756 0.000000 N\n",
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],
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"volume": 94.30606544579979,
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"formula_full": "K1 Na2 B1 N2",
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},
{
"id": "mp-1044415",
"created_at": "2022-09-04T14:47:03.582896Z",
"structure_string": "Mg4 Ni4 Bi4 O20\n1.0\n10.461882 0.000000 0.000000\n0.000000 5.361598 0.000000\n0.000000 2.793567 7.821282\nMg Ni Bi O\n4 4 4 20\ndirect\n0.090646 0.532067 0.831921 Mg\n0.909354 0.467933 0.168079 Mg\n0.590646 0.467933 0.668079 Mg\n0.409354 0.532067 0.331921 Mg\n0.384135 0.120015 0.060546 Ni\n0.615865 0.879985 0.939454 Ni\n0.884135 0.879985 0.439454 Ni\n0.115865 0.120015 0.560546 Ni\n0.895212 0.026848 0.842338 Bi\n0.104788 0.973152 0.157662 Bi\n0.604788 0.026848 0.342338 Bi\n0.395212 0.973152 0.657662 Bi\n0.956254 0.844916 0.657226 O\n0.033107 0.301815 0.684719 O\n0.790793 0.185666 0.307912 O\n0.458051 0.752204 0.493750 O\n0.719813 0.714980 0.504527 O\n0.780187 0.714980 0.004527 O\n0.466893 0.301815 0.184719 O\n0.533107 0.698185 0.815281 O\n0.541949 0.247796 0.506250 O\n0.456254 0.155084 0.842774 O\n0.280187 0.285020 0.495473 O\n0.043746 0.155084 0.342774 O\n0.543746 0.844916 0.157226 O\n0.219813 0.285020 0.995473 O\n0.958051 0.247796 0.006250 O\n0.041949 0.752204 0.993750 O\n0.209207 0.814334 0.692088 O\n0.966893 0.698185 0.315281 O\n0.290793 0.814334 0.192088 O\n0.709207 0.185666 0.807912 O\n",
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"volume": 438.7145223141382,
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"formula_full": "Mg4 Ni4 Bi4 O20",
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},
{
"id": "mp-25466",
"created_at": "2022-09-04T14:47:10.044950Z",
"structure_string": "Li2 Cu2 P2 C2 O14\n1.0\n6.412109 0.000000 0.000000\n0.000000 5.001830 0.000000\n0.000000 0.511542 8.443180\nLi Cu P C O\n2 2 2 2 14\ndirect\n0.013295 0.219462 0.248262 Li\n0.513295 0.780538 0.751738 Li\n0.745874 0.792295 0.338926 Cu\n0.245874 0.207705 0.661074 Cu\n0.253010 0.718948 0.424781 P\n0.753010 0.281052 0.575219 P\n0.746873 0.725076 0.060499 C\n0.246873 0.274924 0.939501 C\n0.566664 0.175753 0.677150 O\n0.751752 0.958297 0.122632 O\n0.263929 0.468536 0.828536 O\n0.763929 0.531464 0.171464 O\n0.436528 0.788708 0.312688 O\n0.769864 0.154981 0.413208 O\n0.936528 0.211292 0.687312 O\n0.269864 0.845019 0.586792 O\n0.066664 0.824247 0.322850 O\n0.231946 0.408772 0.460628 O\n0.723466 0.692153 0.917749 O\n0.223466 0.307847 0.082251 O\n0.731946 0.591228 0.539372 O\n0.251752 0.041703 0.877368 O\n",
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"elements": [
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"formula_full": "Li2 Cu2 P2 C2 O14",
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},
{
"id": "mp-779875",
"created_at": "2022-09-04T14:47:08.287460Z",
"structure_string": "Cs4 Mg2 H24 Se4 O28\n1.0\n13.109148 0.000000 0.000000\n0.000000 6.575849 0.000000\n0.000000 2.620213 9.218986\nCs Mg H Se O\n4 2 24 4 28\ndirect\n0.351531 0.649809 0.129673 Cs\n0.851531 0.350191 0.370327 Cs\n0.148469 0.649809 0.629673 Cs\n0.648469 0.350191 0.870327 Cs\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.056211 0.332619 0.095751 H\n0.866221 0.681021 0.026328 H\n0.406394 0.064833 0.231845 H\n0.630804 0.088937 0.269887 H\n0.094485 0.689170 0.203299 H\n0.821526 0.993782 0.146527 H\n0.321526 0.006218 0.353473 H\n0.594485 0.310830 0.296701 H\n0.130804 0.911063 0.230113 H\n0.906394 0.935167 0.268155 H\n0.366221 0.318979 0.473672 H\n0.556211 0.667381 0.404249 H\n0.443789 0.332619 0.595751 H\n0.633779 0.681021 0.526328 H\n0.093606 0.064833 0.731845 H\n0.869196 0.088937 0.769887 H\n0.405515 0.689170 0.703299 H\n0.678474 0.993782 0.646527 H\n0.178474 0.006218 0.853473 H\n0.905515 0.310830 0.796701 H\n0.369196 0.911063 0.730113 H\n0.593606 0.935167 0.768155 H\n0.133779 0.318979 0.973672 H\n0.943789 0.667381 0.904249 H\n0.646729 0.742067 0.102135 Se\n0.146729 0.257933 0.397865 Se\n0.853271 0.742067 0.602135 Se\n0.353271 0.257933 0.897865 Se\n0.061729 0.286587 0.005857 O\n0.424360 0.195602 0.048648 O\n0.895167 0.014962 0.165142 O\n0.746576 0.593875 0.081022 O\n0.106672 0.841791 0.156277 O\n0.688952 0.962008 0.142057 O\n0.074520 0.402949 0.261160 O\n0.574520 0.597051 0.238840 O\n0.188952 0.037992 0.357943 O\n0.606672 0.158209 0.343723 O\n0.246576 0.406125 0.418978 O\n0.395167 0.985038 0.334858 O\n0.438271 0.286587 0.505857 O\n0.075640 0.195602 0.548648 O\n0.924360 0.804398 0.451352 O\n0.561729 0.713413 0.494143 O\n0.604833 0.014962 0.665142 O\n0.753424 0.593875 0.581022 O\n0.393328 0.841791 0.656277 O\n0.811048 0.962008 0.642057 O\n0.425480 0.402949 0.761160 O\n0.925480 0.597051 0.738840 O\n0.311048 0.037992 0.857943 O\n0.893328 0.158209 0.843723 O\n0.253424 0.406125 0.918978 O\n0.104833 0.985038 0.834858 O\n0.575640 0.804398 0.951352 O\n0.938271 0.713413 0.994143 O\n",
"nsites": 62,
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"volume": 794.7114203778759,
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"formula_full": "Cs4 Mg2 H24 Se4 O28",
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"energy": -335.63593273,
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{
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"created_at": "2022-09-04T14:47:10.316009Z",
"structure_string": "La1 Ce1 Mo12 S16\n1.0\n6.518988 0.000000 0.000000\n0.128449 6.522415 0.000000\n0.266620 0.268770 13.059046\nLa Ce Mo S\n1 1 12 16\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 Ce\n0.225857 0.420211 0.782113 Mo\n0.225570 0.418853 0.280772 Mo\n0.563435 0.226379 0.710341 Mo\n0.562960 0.225025 0.209277 Mo\n0.419538 0.564000 0.613179 Mo\n0.419024 0.563066 0.111501 Mo\n0.774430 0.581147 0.719228 Mo\n0.774143 0.579789 0.217887 Mo\n0.437040 0.774975 0.790723 Mo\n0.436565 0.773621 0.289659 Mo\n0.580976 0.436934 0.888499 Mo\n0.580462 0.436000 0.386821 Mo\n0.749727 0.376454 0.563411 S\n0.751814 0.372859 0.062722 S\n0.126501 0.749372 0.688101 S\n0.126109 0.752318 0.186204 S\n0.373294 0.126531 0.876864 S\n0.376311 0.125837 0.374548 S\n0.248186 0.627141 0.937278 S\n0.250273 0.623546 0.436589 S\n0.873891 0.247682 0.813796 S\n0.873499 0.250628 0.311899 S\n0.623689 0.874163 0.625452 S\n0.626706 0.873469 0.123136 S\n0.243955 0.244573 0.622248 S\n0.241377 0.242305 0.120380 S\n0.758623 0.757695 0.879620 S\n0.756045 0.755427 0.377752 S\n",
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"formula_full": "La1 Ce1 Mo12 S16",
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},
{
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{
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{
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{
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