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{
"count": 146323,
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"results": [
{
"id": "mp-1199482",
"created_at": "2022-09-04T14:43:19.571213Z",
"structure_string": "K8 Gd8 Sb8 Se36\n1.0\n0.000000 -8.469704 -0.000000\n9.696896 -4.234852 -6.296833\n9.742798 -4.234852 14.955416\nK Gd Sb Se\n8 8 8 36\ndirect\n0.636999 0.282345 0.943682 K\n0.136974 0.282345 0.943682 K\n0.363001 0.717655 0.056318 K\n0.863026 0.717655 0.056318 K\n0.081980 0.782564 0.556654 K\n0.578803 0.782564 0.556654 K\n0.918020 0.217436 0.443346 K\n0.421197 0.217436 0.443346 K\n0.042847 0.616414 0.796794 Gd\n0.543944 0.616414 0.796794 Gd\n0.957153 0.383586 0.203206 Gd\n0.456056 0.383586 0.203206 Gd\n0.841026 0.116415 0.703513 Gd\n0.339045 0.116415 0.703513 Gd\n0.158974 0.883585 0.296487 Gd\n0.660955 0.883585 0.296487 Gd\n0.961505 0.441839 0.635150 Sb\n0.038495 0.558161 0.364850 Sb\n0.097504 0.939070 0.865921 Sb\n0.902496 0.060930 0.134079 Sb\n0.468841 0.454148 0.608169 Sb\n0.531159 0.545852 0.391831 Sb\n0.575902 0.957069 0.891128 Sb\n0.424098 0.042931 0.108872 Sb\n0.820123 0.486024 0.873731 Se\n0.179877 0.513976 0.126269 Se\n0.609595 0.185542 0.595267 Se\n0.390405 0.814458 0.404733 Se\n0.325127 0.479909 0.869836 Se\n0.674873 0.520091 0.130164 Se\n0.193374 0.985361 0.627892 Se\n0.806626 0.014639 0.372108 Se\n0.701760 0.689371 0.907109 Se\n0.298240 0.310629 0.092891 Se\n0.694676 0.981627 0.629021 Se\n0.305324 0.018373 0.370979 Se\n0.205187 0.679869 0.909757 Se\n0.794813 0.320131 0.090243 Se\n0.113232 0.185654 0.587882 Se\n0.886768 0.814346 0.412118 Se\n0.829497 0.659025 0.681981 Se\n0.170503 0.340975 0.318019 Se\n0.509921 0.159719 0.820440 Se\n0.490079 0.840281 0.179560 Se\n0.333059 0.655595 0.678287 Se\n0.666941 0.344405 0.321713 Se\n0.012379 0.155556 0.819687 Se\n0.987621 0.844444 0.180313 Se\n0.705439 0.383012 0.719841 Se\n0.191708 0.383012 0.719841 Se\n0.294561 0.616988 0.280159 Se\n0.808292 0.616988 0.280159 Se\n0.924990 0.882835 0.780582 Se\n0.411592 0.882835 0.780582 Se\n0.075010 0.117165 0.219418 Se\n0.588408 0.117165 0.219418 Se\n0.272155 0.500000 0.500000 Se\n0.727845 0.500000 0.500000 Se\n0.727341 0.000000 -0.000000 Se\n0.272659 0.000000 -0.000000 Se\n",
"nsites": 60,
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"elements": [
"K",
"Gd",
"Sb",
"Se"
],
"chemical_system": "Gd-K-Sb-Se",
"density": 5.118183960126847,
"density_atomic": 0.0343270667279386,
"volume": 1747.891845100949,
"volume_molar": 17.543417874090053,
"formula_full": "K8 Gd8 Sb8 Se36",
"formula_reduced": "K2Gd2Sb2Se9",
"formula_anonymous": "A2B2C2D9",
"energy": -359.80930377000004,
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"band_gap": 0.9220000000000002,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.502000Z",
"spacegroup": 12
},
{
"id": "mp-1201255",
"created_at": "2022-09-04T14:43:35.329004Z",
"structure_string": "U4 Ni2 P4 O44\n1.0\n18.780575 0.000000 0.000000\n0.000000 6.992340 0.000000\n0.000000 6.693066 6.996649\nU Ni P O\n4 2 4 44\ndirect\n0.697294 0.583870 0.443513 U\n0.802706 0.583870 0.943513 U\n0.302706 0.416130 0.556487 U\n0.197294 0.416130 0.056487 U\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.749056 0.082750 0.945118 P\n0.750944 0.082750 0.445118 P\n0.250944 0.917250 0.054882 P\n0.249056 0.917250 0.554882 P\n0.699080 0.928092 0.119378 O\n0.800920 0.928092 0.619378 O\n0.300920 0.071908 0.880622 O\n0.199080 0.071908 0.380622 O\n0.703649 0.887157 0.461382 O\n0.796351 0.887157 0.961382 O\n0.296351 0.112843 0.538618 O\n0.203649 0.112843 0.038618 O\n0.701485 0.271100 0.433192 O\n0.798515 0.271100 0.933192 O\n0.298515 0.728900 0.566808 O\n0.201485 0.728900 0.066808 O\n0.600785 0.616347 0.423464 O\n0.899215 0.616347 0.923464 O\n0.399215 0.383653 0.576536 O\n0.100785 0.383653 0.076536 O\n0.793714 0.575707 0.446489 O\n0.706286 0.575707 0.946489 O\n0.206286 0.424293 0.553511 O\n0.293714 0.424293 0.053511 O\n0.701882 0.247326 0.762960 O\n0.798118 0.247326 0.262960 O\n0.298118 0.752674 0.237040 O\n0.201882 0.752674 0.737040 O\n0.548548 0.285148 0.292771 O\n0.951452 0.285148 0.792771 O\n0.451452 0.714852 0.707229 O\n0.048548 0.714852 0.207229 O\n0.536400 0.097308 0.668437 O\n0.963600 0.097308 0.168437 O\n0.463600 0.902692 0.331563 O\n0.036400 0.902692 0.831563 O\n0.956723 0.172892 0.601474 O\n0.543277 0.172892 0.101474 O\n0.043277 0.827108 0.398526 O\n0.456723 0.827108 0.898526 O\n0.986694 0.963090 0.342672 O\n0.513306 0.963090 0.842672 O\n0.013306 0.036910 0.657328 O\n0.486694 0.036910 0.157328 O\n0.561186 0.732780 0.666480 O\n0.938814 0.732780 0.166480 O\n0.438814 0.267220 0.333520 O\n0.061186 0.267220 0.833520 O\n",
"nsites": 54,
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"elements": [
"U",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-U",
"density": 3.429097758492749,
"density_atomic": 0.05877224091987062,
"volume": 918.8011066929192,
"volume_molar": 10.246573323978774,
"formula_full": "U4 Ni2 P4 O44",
"formula_reduced": "U2Ni(PO11)2",
"formula_anonymous": "AB2C2D22",
"energy": -357.04998192,
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"updated_at": "2021-11-28T01:36:23.432000Z",
"spacegroup": 14
},
{
"id": "mp-1247698",
"created_at": "2022-09-04T14:43:22.514540Z",
"structure_string": "Ca16 Mn16 O44\n1.0\n-0.039235 0.001147 5.401731\n10.853144 -0.031742 -0.080584\n-0.042942 15.491912 0.003513\nCa Mn O\n16 16 44\ndirect\n0.002071 0.007064 0.110915 Ca\n0.992025 0.018782 0.627025 Ca\n0.968436 0.537118 0.125980 Ca\n0.997313 0.523624 0.625597 Ca\n0.001075 0.494325 0.392921 Ca\n0.002186 0.494298 0.857295 Ca\n0.999022 0.964980 0.385800 Ca\n0.018820 0.971384 0.873204 Ca\n0.525690 0.231624 0.393964 Ca\n0.504739 0.225210 0.872656 Ca\n0.500483 0.734945 0.389689 Ca\n0.501127 0.740513 0.861335 Ca\n0.479477 0.224735 0.114736 Ca\n0.518596 0.268728 0.629009 Ca\n0.507718 0.783259 0.119975 Ca\n0.510102 0.771951 0.625620 Ca\n0.510055 0.992411 0.992939 Mn\n0.497545 0.001348 0.502579 Mn\n0.471641 0.508175 0.986061 Mn\n0.506035 0.497227 0.504590 Mn\n0.021649 0.243741 0.997280 Mn\n0.012912 0.250196 0.504817 Mn\n0.994279 0.743873 0.998553 Mn\n0.003560 0.749164 0.503628 Mn\n0.908917 0.268826 0.240285 Mn\n0.010685 0.251266 0.752100 Mn\n0.010300 0.752284 0.250020 Mn\n0.001869 0.751702 0.747060 Mn\n0.516113 0.990857 0.255158 Mn\n0.502426 0.002728 0.748872 Mn\n0.506995 0.520266 0.254464 Mn\n0.507140 0.499748 0.746446 Mn\n0.212158 0.108460 0.776131 O\n0.178921 0.576061 0.259448 O\n0.225439 0.611276 0.764349 O\n0.686927 0.402306 0.191647 O\n0.799621 0.397870 0.729314 O\n0.843633 0.907826 0.236014 O\n0.784691 0.893332 0.728839 O\n0.618140 0.161854 0.247881 O\n0.710456 0.148574 0.735227 O\n0.698556 0.655168 0.219539 O\n0.717155 0.644137 0.725581 O\n0.298885 0.357928 0.774440 O\n0.311067 0.844354 0.275529 O\n0.282750 0.860942 0.768307 O\n0.297011 0.355309 0.484045 O\n0.333962 0.348796 0.996916 O\n0.283093 0.858674 0.481331 O\n0.297038 0.844447 0.978236 O\n0.733504 0.140352 0.015554 O\n0.712275 0.147337 0.518487 O\n0.687586 0.630699 0.029311 O\n0.715175 0.642806 0.520506 O\n0.798474 0.395367 0.519089 O\n0.791235 0.886326 0.017758 O\n0.787617 0.894093 0.517421 O\n0.212142 0.107584 0.475936 O\n0.236455 0.097252 0.981140 O\n0.226268 0.609132 0.485960 O\n0.157356 0.584640 0.990923 O\n0.570625 0.009568 0.378400 O\n0.587656 0.001651 0.871900 O\n0.562573 0.495626 0.376361 O\n0.579576 0.517294 0.870097 O\n0.423844 0.485377 0.626342 O\n0.431245 0.999404 0.131417 O\n0.424887 0.995274 0.624445 O\n0.055168 0.240794 0.129823 O\n0.082953 0.237144 0.630791 O\n0.084508 0.743763 0.125468 O\n0.078210 0.745547 0.624596 O\n0.964368 0.279827 0.357886 O\n0.927887 0.281822 0.883262 O\n0.932080 0.744534 0.375174 O\n0.929562 0.748348 0.873463 O\n",
"nsites": 76,
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"Mn",
"O"
],
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"density": 4.066888583673077,
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"volume": 908.1688036165588,
"volume_molar": 7.196211012131203,
"formula_full": "Ca16 Mn16 O44",
"formula_reduced": "Ca4Mn4O11",
"formula_anonymous": "A4B4C11",
"energy": -588.0091279200001,
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"spacegroup": 1
},
{
"id": "mp-1191316",
"created_at": "2022-09-04T14:43:22.519338Z",
"structure_string": "Y6 Be2 Cr2 S14\n1.0\n4.794317 -8.304000 0.000000\n4.794317 8.304000 0.000000\n0.000000 0.000000 6.006100\nY Be Cr S\n6 2 2 14\ndirect\n0.244981 0.393010 0.265088 Y\n0.606990 0.851971 0.265088 Y\n0.148029 0.755019 0.265088 Y\n0.755019 0.606990 0.765088 Y\n0.393010 0.148029 0.765088 Y\n0.851971 0.244981 0.765088 Y\n0.333333 0.666667 0.848168 Be\n0.666667 0.333333 0.348168 Be\n0.000000 0.000000 0.460915 Cr\n0.000000 0.000000 0.960915 Cr\n0.138495 0.226860 0.703862 S\n0.773140 0.911635 0.703862 S\n0.088365 0.861505 0.703862 S\n0.861505 0.773140 0.203862 S\n0.226860 0.088365 0.203862 S\n0.911635 0.138495 0.203862 S\n0.102852 0.520091 0.984612 S\n0.479909 0.582761 0.984612 S\n0.417239 0.897148 0.984612 S\n0.897148 0.479909 0.484612 S\n0.520091 0.417239 0.484612 S\n0.582761 0.102852 0.484612 S\n0.333333 0.666667 0.498355 S\n0.666667 0.333333 0.998355 S\n",
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"formula_full": "Y6 Be2 Cr2 S14",
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},
{
"id": "mp-1223369",
"created_at": "2022-09-04T14:43:34.635254Z",
"structure_string": "La4 Cr2 Fe2 O12\n1.0\n-0.000002 -5.601910 0.000008\n-5.604499 -0.000002 -0.000521\n-0.000800 0.000011 -7.912379\nLa Cr Fe O\n4 2 2 12\ndirect\n0.471441 0.492184 0.750033 La\n0.971425 0.007814 0.749959 La\n0.528574 0.507829 0.249984 La\n0.028575 0.992194 0.250046 La\n0.500010 0.999989 0.500012 Cr\n0.999967 0.499996 0.999992 Cr\n0.499999 0.999993 0.999998 Fe\n0.000004 0.500008 0.500002 Fe\n0.015694 0.581762 0.750388 O\n0.515690 0.918237 0.749606 O\n0.984310 0.418240 0.249610 O\n0.484311 0.081766 0.250387 O\n0.218526 0.219414 0.955795 O\n0.718521 0.280587 0.544196 O\n0.780866 0.781012 0.455912 O\n0.280865 0.718985 0.044090 O\n0.781476 0.780577 0.044203 O\n0.281480 0.719414 0.455792 O\n0.219131 0.218982 0.544081 O\n0.719133 0.281018 0.955911 O\n",
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"formula_full": "La4 Cr2 Fe2 O12",
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},
{
"id": "mp-861527",
"created_at": "2022-09-04T14:43:23.091751Z",
"structure_string": "Li4 Cr2 Fe2 P4 O16\n1.0\n-0.078862 0.000225 4.778282\n10.768092 -0.001116 -0.166314\n-0.000624 5.978064 0.000205\nLi Cr Fe P O\n4 2 2 4 16\ndirect\n0.000079 0.000083 0.999891 Li\n0.000072 0.000071 0.500048 Li\n0.500111 0.499907 0.999968 Li\n0.500117 0.499883 0.500053 Li\n0.507160 0.224461 0.750016 Cr\n0.492529 0.775344 0.250159 Cr\n0.018284 0.720401 0.750188 Fe\n0.981551 0.279686 0.249967 Fe\n0.410442 0.098565 0.249975 P\n0.589489 0.901388 0.749871 P\n0.920950 0.412296 0.750009 P\n0.079378 0.587756 0.250107 P\n0.719722 0.034708 0.750048 O\n0.280434 0.965191 0.249939 O\n0.732669 0.103577 0.249986 O\n0.267296 0.896660 0.749972 O\n0.239290 0.416354 0.749996 O\n0.761055 0.583622 0.250010 O\n0.209967 0.457608 0.249974 O\n0.790199 0.542418 0.749989 O\n0.281283 0.167281 0.042120 O\n0.281284 0.167260 0.457897 O\n0.718113 0.832789 0.541627 O\n0.718308 0.832538 0.957733 O\n0.786220 0.337546 0.546100 O\n0.786204 0.337571 0.953911 O\n0.213972 0.662579 0.046243 O\n0.213821 0.662457 0.454201 O\n",
"nsites": 28,
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"volume_molar": 6.6138332375664595,
"formula_full": "Li4 Cr2 Fe2 P4 O16",
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},
{
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}