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{
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"structure_string": "Ca4 Sb4 O12\n1.0\n8.156452 0.000000 0.000000\n0.000000 5.723962 0.000000\n0.000000 0.025987 5.924446\nCa Sb O\n4 4 12\ndirect\n0.250000 0.485189 0.442439 Ca\n0.750000 0.514811 0.557561 Ca\n0.250000 0.005461 0.949418 Ca\n0.750000 0.994539 0.050582 Ca\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.557865 0.711514 0.322814 O\n0.942697 0.828538 0.787289 O\n0.057865 0.288486 0.677186 O\n0.442697 0.171462 0.212711 O\n0.557303 0.828538 0.787289 O\n0.057303 0.171462 0.212711 O\n0.750000 0.115589 0.450448 O\n0.942135 0.711514 0.322814 O\n0.250000 0.619524 0.055380 O\n0.442135 0.288486 0.677186 O\n0.250000 0.884411 0.549552 O\n0.750000 0.380476 0.944620 O\n",
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{
"id": "mp-24757",
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"structure_string": "Al4 B4 P8 H20 N4 O36\n1.0\n8.484833 0.000000 0.000000\n0.000000 9.394884 0.000000\n0.000000 2.418748 9.242701\nAl B P H N O\n4 4 8 20 4 36\ndirect\n0.345288 0.703185 0.066647 Al\n0.845288 0.296815 0.433353 Al\n0.654712 0.296815 0.933353 Al\n0.154712 0.703185 0.566647 Al\n0.948608 0.835329 0.303184 B\n0.551392 0.835329 0.803184 B\n0.051392 0.164671 0.696816 B\n0.448608 0.164671 0.196816 B\n0.737300 0.086372 0.726274 P\n0.762700 0.086372 0.226274 P\n0.262700 0.913628 0.273726 P\n0.237300 0.913628 0.773726 P\n0.564515 0.427233 0.203972 P\n0.064515 0.572767 0.296028 P\n0.435485 0.572767 0.796028 P\n0.935485 0.427233 0.703972 P\n0.656612 0.775998 0.394044 H\n0.156612 0.224002 0.105956 H\n0.343388 0.224002 0.605956 H\n0.843388 0.775998 0.894044 H\n0.554732 0.643493 0.345019 H\n0.054732 0.356507 0.154981 H\n0.445268 0.356507 0.654981 H\n0.945268 0.643493 0.845019 H\n0.512594 0.685298 0.503893 H\n0.012594 0.314702 0.996107 H\n0.487406 0.314702 0.496107 H\n0.987406 0.685298 0.003893 H\n0.315084 0.401258 0.516330 H\n0.815084 0.598742 0.983670 H\n0.565479 0.885757 0.003722 H\n0.065479 0.114243 0.496278 H\n0.434521 0.114243 0.996278 H\n0.934521 0.885757 0.503722 H\n0.684916 0.598742 0.483670 H\n0.184916 0.401258 0.016330 H\n0.897881 0.675758 0.933552 N\n0.602119 0.675758 0.433552 N\n0.102119 0.324242 0.066448 N\n0.397881 0.324242 0.566448 N\n0.697971 0.917081 0.758996 O\n0.571655 0.692046 0.770506 O\n0.928345 0.692046 0.270506 O\n0.428345 0.307954 0.229494 O\n0.217741 0.842063 0.934527 O\n0.717741 0.157937 0.565473 O\n0.782259 0.157937 0.065473 O\n0.282259 0.842063 0.434527 O\n0.133822 0.842940 0.679273 O\n0.633822 0.157060 0.820727 O\n0.485747 0.576512 0.195721 O\n0.366178 0.842940 0.179273 O\n0.197971 0.082919 0.741004 O\n0.071655 0.307954 0.729494 O\n0.802029 0.917081 0.258996 O\n0.302029 0.082919 0.241004 O\n0.415008 0.917492 0.727464 O\n0.915008 0.082508 0.772536 O\n0.985747 0.423488 0.304279 O\n0.084992 0.917492 0.227464 O\n0.966406 0.804437 0.464026 O\n0.466406 0.195563 0.035974 O\n0.033594 0.195563 0.535974 O\n0.533594 0.804437 0.964026 O\n0.843907 0.422589 0.565974 O\n0.667371 0.392262 0.341015 O\n0.167371 0.607738 0.158985 O\n0.332629 0.607738 0.658985 O\n0.514253 0.423488 0.804279 O\n0.014253 0.576512 0.695721 O\n0.832629 0.392262 0.841015 O\n0.656093 0.422589 0.065974 O\n0.156093 0.577411 0.434026 O\n0.343907 0.577411 0.934026 O\n0.584992 0.082508 0.272536 O\n0.866178 0.157060 0.320727 O\n",
"nsites": 76,
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"elements": [
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"P",
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"N",
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],
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"density": 2.369024369912713,
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"volume": 736.772868952864,
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"formula_full": "Al4 B4 P8 H20 N4 O36",
"formula_reduced": "AlBP2H5NO9",
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"energy": -530.62718138,
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"spacegroup": 14
},
{
"id": "mp-1196950",
"created_at": "2022-09-04T14:40:53.091015Z",
"structure_string": "Te4 Pb12 Cl16 O12\n1.0\n7.574988 0.000000 0.000000\n0.000000 8.631125 0.000000\n0.000000 0.000000 16.307111\nTe Pb Cl O\n4 12 16 12\ndirect\n0.154150 0.076297 0.020598 Te\n0.845850 0.576297 0.979402 Te\n0.345850 0.576297 0.520598 Te\n0.654150 0.076297 0.479402 Te\n0.707457 0.148018 0.976876 Pb\n0.292543 0.648018 0.023124 Pb\n0.792543 0.648018 0.476876 Pb\n0.207457 0.148018 0.523124 Pb\n0.952692 0.868852 0.188569 Pb\n0.047308 0.368852 0.811431 Pb\n0.547308 0.368852 0.688569 Pb\n0.452692 0.868852 0.311431 Pb\n0.940087 0.363391 0.183563 Pb\n0.059913 0.863391 0.816437 Pb\n0.559913 0.863391 0.683563 Pb\n0.440087 0.363391 0.316437 Pb\n0.602938 0.372891 0.105113 Cl\n0.397062 0.872891 0.894887 Cl\n0.897062 0.872891 0.605113 Cl\n0.102938 0.372891 0.394887 Cl\n0.633432 0.861533 0.098688 Cl\n0.366568 0.361533 0.901312 Cl\n0.866568 0.361533 0.598688 Cl\n0.133432 0.861533 0.401312 Cl\n0.752960 0.617791 0.283821 Cl\n0.247040 0.117791 0.716179 Cl\n0.747040 0.117791 0.783821 Cl\n0.252960 0.617791 0.216179 Cl\n0.754401 0.114284 0.282497 Cl\n0.245599 0.614284 0.717503 Cl\n0.745599 0.614284 0.782497 Cl\n0.254401 0.114284 0.217503 Cl\n0.953738 0.148934 0.081450 O\n0.046262 0.648934 0.918550 O\n0.546262 0.648934 0.581450 O\n0.453738 0.148934 0.418550 O\n0.011573 0.051736 0.925414 O\n0.988427 0.551736 0.074586 O\n0.488427 0.551736 0.425414 O\n0.511573 0.051736 0.574586 O\n0.133018 0.872152 0.063142 O\n0.866982 0.372152 0.936858 O\n0.366982 0.372152 0.563142 O\n0.633018 0.872152 0.436858 O\n",
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"elements": [
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"Cl",
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],
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"density": 5.84996160550661,
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"volume": 1066.169815246742,
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"formula_full": "Te4 Pb12 Cl16 O12",
"formula_reduced": "TePb3Cl4O3",
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"updated_at": "2021-11-28T01:34:59.133000Z",
"spacegroup": 33
},
{
"id": "mp-1173088",
"created_at": "2022-09-04T14:40:53.096820Z",
"structure_string": "Ca10 Ta1 Ti8 Al1 Si10 O50\n1.0\n6.683737 0.000000 0.000000\n2.921053 6.506084 0.000000\n3.306891 0.004244 21.915708\nCa Ta Ti Al Si O\n10 1 8 1 10 50\ndirect\n0.165551 0.250317 0.668897 Ca\n0.634362 0.749130 0.731121 Ca\n0.765542 0.250138 0.468892 Ca\n0.234458 0.749862 0.531108 Ca\n0.365638 0.250870 0.268879 Ca\n0.834449 0.749683 0.331103 Ca\n0.978775 0.240644 0.068947 Ca\n0.435355 0.758604 0.130903 Ca\n0.564645 0.241396 0.869097 Ca\n0.021225 0.759356 0.931053 Ca\n0.500000 0.500000 0.000000 Ta\n0.099890 0.499941 0.800327 Ti\n0.099788 0.000369 0.799819 Ti\n0.699923 0.500021 0.599990 Ti\n0.699980 0.000010 0.600040 Ti\n0.300077 0.499979 0.400010 Ti\n0.300020 0.999990 0.399960 Ti\n0.900110 0.500059 0.199673 Ti\n0.900212 0.999631 0.200181 Ti\n0.500000 0.000000 0.000000 Al\n0.163757 0.749935 0.671887 Si\n0.635600 0.250075 0.728254 Si\n0.764032 0.750118 0.471819 Si\n0.235968 0.249882 0.528181 Si\n0.364400 0.749925 0.271746 Si\n0.836243 0.250065 0.328113 Si\n0.954847 0.756774 0.071465 Si\n0.434655 0.245888 0.128149 Si\n0.565345 0.754112 0.871851 Si\n0.045153 0.243226 0.928535 Si\n0.425661 0.405271 0.775323 O\n0.239718 0.885996 0.714203 O\n0.113633 0.250203 0.772508 O\n0.045671 0.614466 0.714276 O\n0.799235 0.093487 0.775067 O\n0.000756 0.905932 0.624821 O\n0.753957 0.385723 0.685862 O\n0.686243 0.749939 0.627479 O\n0.025674 0.405940 0.575112 O\n0.560082 0.114116 0.685758 O\n0.839787 0.885947 0.514228 O\n0.374265 0.594006 0.624920 O\n0.713739 0.250048 0.572520 O\n0.645822 0.614375 0.514227 O\n0.399206 0.094143 0.575164 O\n0.600794 0.905857 0.424836 O\n0.354178 0.385625 0.485773 O\n0.286261 0.749952 0.427480 O\n0.625735 0.405994 0.375080 O\n0.160213 0.114053 0.485772 O\n0.439918 0.885884 0.314242 O\n0.974326 0.594060 0.424888 O\n0.313757 0.250061 0.372521 O\n0.246043 0.614277 0.314138 O\n0.999244 0.094068 0.375179 O\n0.200765 0.906513 0.224933 O\n0.954329 0.385534 0.285724 O\n0.886367 0.749797 0.227492 O\n0.226548 0.404268 0.174888 O\n0.760282 0.114004 0.285797 O\n0.039593 0.885451 0.114199 O\n0.574339 0.594729 0.224677 O\n0.914195 0.249408 0.172513 O\n0.846352 0.613877 0.114205 O\n0.599337 0.092837 0.175007 O\n0.795459 0.907754 0.024323 O\n0.553294 0.385687 0.086137 O\n0.487177 0.755276 0.026959 O\n0.829968 0.403643 0.974705 O\n0.362286 0.113377 0.084309 O\n0.637714 0.886623 0.915691 O\n0.170032 0.596357 0.025295 O\n0.512823 0.244724 0.973041 O\n0.446706 0.614313 0.913863 O\n0.204541 0.092246 0.975677 O\n0.400663 0.907163 0.824993 O\n0.153648 0.386123 0.885795 O\n0.085805 0.750592 0.827487 O\n0.960407 0.114549 0.885801 O\n0.773452 0.595732 0.825112 O\n",
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"volume": 953.0035620574077,
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"formula_full": "Ca10 Ta1 Ti8 Al1 Si10 O50",
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"spacegroup": 2
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{
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"structure_string": "Cs1 Ca1 F3\n1.0\n4.581900 0.000000 0.000000\n0.000000 4.581900 0.000000\n0.000000 0.000000 4.581900\nCs Ca F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
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{
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"structure_string": "Dy1 Bi2 I1 O4\n1.0\n3.945744 0.000000 0.000000\n0.000000 3.945744 0.000000\n0.000000 0.000000 9.707467\nDy Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.256559 Bi\n0.500000 0.500000 0.743441 Bi\n0.000000 0.000000 0.500000 I\n0.500000 0.000000 0.857839 O\n0.000000 0.500000 0.857839 O\n0.500000 0.000000 0.142161 O\n0.000000 0.500000 0.142161 O\n",
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{
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"structure_string": "Mg14 Mn1 Ga1\n1.0\n6.249223 0.000000 -0.000000\n-3.124611 5.411985 0.000000\n0.000000 0.000000 10.261031\nMg Mn Ga\n14 1 1\ndirect\n0.167114 0.833557 0.125000 Mg\n0.166025 0.833012 0.625000 Mg\n0.666443 0.332886 0.125000 Mg\n0.666988 0.333975 0.625000 Mg\n0.666443 0.833557 0.125000 Mg\n0.666988 0.833012 0.625000 Mg\n0.330460 0.169540 0.373657 Mg\n0.330460 0.169540 0.876343 Mg\n0.330460 0.660921 0.373657 Mg\n0.330460 0.660921 0.876343 Mg\n0.839079 0.169540 0.373657 Mg\n0.839079 0.169540 0.876343 Mg\n0.833333 0.666667 0.374366 Mg\n0.833333 0.666667 0.875634 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Ga\n",
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{
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"structure_string": "Tl2 Pt4 S6\n1.0\n3.608919 -6.250831 0.000000\n3.608919 6.250831 0.000000\n0.000000 0.000000 6.210158\nTl Pt S\n2 4 6\ndirect\n0.666667 0.333333 0.628940 Tl\n0.333333 0.666667 0.371060 Tl\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.829824 0.170176 0.186257 S\n0.829824 0.659648 0.186257 S\n0.340352 0.170176 0.186257 S\n0.659648 0.829824 0.813743 S\n0.170176 0.829824 0.813743 S\n0.170176 0.340352 0.813743 S\n",
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