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{
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{
"id": "mp-1225598",
"created_at": "2022-09-04T14:45:54.250170Z",
"structure_string": "Er1 Mn3 Fe3 Sn6\n1.0\n-2.726828 -4.724064 0.000055\n-2.729298 4.725490 -0.000032\n0.000036 0.000082 -9.024819\nEr Mn Fe Sn\n1 3 3 6\ndirect\n0.999980 0.999997 0.000114 Er\n0.499993 0.999999 0.246741 Mn\n0.499993 0.500006 0.246739 Mn\n0.999987 0.499996 0.246744 Mn\n0.499995 0.000001 0.752415 Fe\n0.499993 0.500005 0.752437 Fe\n0.999986 0.499995 0.752441 Fe\n0.999993 0.000002 0.334951 Sn\n0.999992 0.999999 0.664137 Sn\n0.333204 0.666597 0.999564 Sn\n0.666737 0.333408 0.999564 Sn\n0.333199 0.666576 0.502075 Sn\n0.666748 0.333420 0.502079 Sn\n",
"nsites": 13,
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],
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"updated_at": "2021-11-28T01:37:08.197000Z",
"spacegroup": 183
},
{
"id": "mp-571589",
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"structure_string": "Mo2 C1\n1.0\n1.442461 -2.498415 0.000000\n1.442461 2.498415 0.000000\n0.000000 0.000000 5.485081\nMo C\n2 1\ndirect\n0.333333 0.666667 0.253502 Mo\n0.333333 0.666667 0.746498 Mo\n0.000000 0.000000 0.000000 C\n",
"nsites": 3,
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"elements": [
"Mo",
"C"
],
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"density_atomic": 0.07588213737293205,
"volume": 39.53499603280984,
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"formula_full": "Mo2 C1",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:37:41.712000Z",
"spacegroup": 187
},
{
"id": "mp-1210916",
"created_at": "2022-09-04T14:45:52.649114Z",
"structure_string": "Mg12 H8 S8 O40\n1.0\n7.543170 0.000000 0.000000\n0.000000 7.543170 0.000000\n0.000000 0.000000 13.129169\nMg H S O\n12 8 8 40\ndirect\n0.397845 0.142370 0.243183 Mg\n0.602155 0.857630 0.743183 Mg\n0.357630 0.897845 0.493183 Mg\n0.102155 0.642370 0.006817 Mg\n0.642370 0.102155 0.993183 Mg\n0.897845 0.357630 0.506817 Mg\n0.142370 0.397845 0.756817 Mg\n0.857630 0.602155 0.256817 Mg\n0.372533 0.372533 0.000000 Mg\n0.627467 0.627467 0.500000 Mg\n0.127467 0.872533 0.250000 Mg\n0.872533 0.127467 0.750000 Mg\n0.177388 0.097873 0.387834 H\n0.822612 0.902127 0.887834 H\n0.402127 0.677388 0.637834 H\n0.322612 0.597873 0.862166 H\n0.597873 0.322612 0.137834 H\n0.677388 0.402127 0.362166 H\n0.097873 0.177388 0.612166 H\n0.902127 0.822612 0.112166 H\n0.001728 0.250182 0.124004 S\n0.998272 0.749818 0.624004 S\n0.249818 0.501728 0.374004 S\n0.498272 0.750182 0.125996 S\n0.750182 0.498272 0.874004 S\n0.501728 0.249818 0.625996 S\n0.250182 0.001728 0.875996 S\n0.749818 0.998272 0.375996 S\n0.142008 0.391203 0.442414 O\n0.857992 0.608797 0.942414 O\n0.108797 0.642008 0.692414 O\n0.357992 0.891203 0.807586 O\n0.891203 0.357992 0.192414 O\n0.642008 0.108797 0.307586 O\n0.391203 0.142008 0.557586 O\n0.608797 0.857992 0.057586 O\n0.122828 0.131495 0.183727 O\n0.877172 0.868505 0.683727 O\n0.368505 0.622828 0.433727 O\n0.377172 0.631495 0.066273 O\n0.631495 0.377172 0.933727 O\n0.622828 0.368505 0.566273 O\n0.131495 0.122828 0.816273 O\n0.868505 0.877172 0.316273 O\n0.259185 0.008679 0.361194 O\n0.740815 0.991321 0.861194 O\n0.491321 0.759185 0.611194 O\n0.240815 0.508679 0.888806 O\n0.508679 0.240815 0.111194 O\n0.759185 0.491321 0.388806 O\n0.008679 0.259185 0.638806 O\n0.991321 0.740815 0.138806 O\n0.359424 0.390207 0.307204 O\n0.640576 0.609793 0.807204 O\n0.109793 0.859424 0.557204 O\n0.140576 0.890207 0.942796 O\n0.890207 0.140576 0.057204 O\n0.859424 0.109793 0.442796 O\n0.390207 0.359424 0.692796 O\n0.609793 0.640576 0.192796 O\n0.117942 0.370779 0.062116 O\n0.882058 0.629221 0.562116 O\n0.129221 0.617942 0.312116 O\n0.382058 0.870779 0.187884 O\n0.870779 0.382058 0.812116 O\n0.617942 0.129221 0.687884 O\n0.370779 0.117942 0.937884 O\n0.629221 0.882058 0.437884 O\n",
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"elements": [
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"S",
"O"
],
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"density": 2.6589792780952193,
"density_atomic": 0.09102566974813665,
"volume": 747.0420177973148,
"volume_molar": 6.615870860014492,
"formula_full": "Mg12 H8 S8 O40",
"formula_reduced": "Mg3H2(SO5)2",
"formula_anonymous": "A2B2C3D10",
"energy": -435.30019816,
"energy_per_atom": -6.401473502352941,
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"updated_at": "2021-11-28T01:37:25.398000Z",
"spacegroup": 92
},
{
"id": "mp-1047983",
"created_at": "2022-09-04T14:45:54.479252Z",
"structure_string": "Zn1 Sb4 O8\n1.0\n1.614056 7.823797 0.000000\n-1.614056 7.823797 0.000000\n0.000000 7.578558 8.563461\nZn Sb O\n1 4 8\ndirect\n0.473840 0.473840 0.053367 Zn\n0.799850 0.799850 0.576012 Sb\n0.650483 0.650483 0.191520 Sb\n0.335113 0.335113 0.844266 Sb\n0.143297 0.143297 0.510051 Sb\n0.499722 0.499722 0.672789 O\n0.808182 0.808182 0.750439 O\n0.203111 0.203111 0.257248 O\n0.406418 0.406418 0.476260 O\n0.183791 0.183791 0.677090 O\n0.171352 0.171352 0.031406 O\n0.766872 0.766872 0.430491 O\n0.834635 0.834635 0.959707 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.224276112021756,
"density_atomic": 0.06010738862135172,
"volume": 216.27956725742797,
"volume_molar": 10.018969211816296,
"formula_full": "Zn1 Sb4 O8",
"formula_reduced": "Zn(SbO2)4",
"formula_anonymous": "AB4C8",
"energy": -76.18162928,
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"spacegroup": 8
},
{
"id": "mp-1096905",
"created_at": "2022-09-04T14:45:52.807136Z",
"structure_string": "Ce16 Al8 O36\n1.0\n7.375541 0.000000 -2.610039\n0.000000 10.979895 0.000000\n0.006925 0.000000 11.471539\nCe Al O\n16 8 36\ndirect\n0.525092 0.401718 0.290070 Ce\n0.474908 0.901718 0.209930 Ce\n0.474908 0.598282 0.709930 Ce\n0.525092 0.098282 0.790070 Ce\n0.026053 0.413597 0.308325 Ce\n0.973947 0.913597 0.191675 Ce\n0.973947 0.586403 0.691675 Ce\n0.026053 0.086403 0.808325 Ce\n0.334004 0.374037 0.928579 Ce\n0.665996 0.874037 0.571421 Ce\n0.665996 0.625963 0.071421 Ce\n0.334004 0.125963 0.428579 Ce\n0.836878 0.375446 0.916406 Ce\n0.163122 0.875446 0.583594 Ce\n0.163122 0.624554 0.083594 Ce\n0.836878 0.124554 0.416406 Ce\n0.223565 0.308810 0.628829 Al\n0.776435 0.808810 0.871171 Al\n0.776435 0.691190 0.371171 Al\n0.223565 0.191190 0.128829 Al\n0.651448 0.311398 0.619491 Al\n0.348552 0.811398 0.880509 Al\n0.348552 0.688602 0.380509 Al\n0.651448 0.188602 0.119491 Al\n0.782916 0.278741 0.246997 O\n0.217084 0.778741 0.253003 O\n0.217084 0.721259 0.753003 O\n0.782916 0.221259 0.746997 O\n0.230736 0.276738 0.262419 O\n0.769264 0.776738 0.237581 O\n0.769264 0.723262 0.737581 O\n0.230736 0.223262 0.762419 O\n0.215640 0.463846 0.667011 O\n0.784360 0.963846 0.832989 O\n0.784360 0.536154 0.332989 O\n0.215640 0.036154 0.167011 O\n0.079946 0.264739 0.480909 O\n0.920054 0.764739 0.019091 O\n0.920054 0.735261 0.519091 O\n0.079946 0.235261 0.980909 O\n0.434149 0.261705 0.616922 O\n0.565851 0.761705 0.883078 O\n0.565851 0.738295 0.383078 O\n0.434149 0.238295 0.116922 O\n0.640449 0.271207 0.468146 O\n0.359551 0.771207 0.031854 O\n0.359551 0.728793 0.531854 O\n0.640449 0.228793 0.968146 O\n0.702494 0.463363 0.671486 O\n0.297506 0.963363 0.828514 O\n0.297506 0.536637 0.328514 O\n0.702494 0.036637 0.171486 O\n0.075478 0.503375 0.894058 O\n0.924522 0.003375 0.605942 O\n0.924522 0.496625 0.105942 O\n0.075478 0.996625 0.394058 O\n0.567662 0.494256 0.896489 O\n0.432337 0.994256 0.603511 O\n0.432337 0.505744 0.103511 O\n0.567662 0.005744 0.396489 O\n",
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],
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"formula_full": "Ce16 Al8 O36",
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"spacegroup": 14
},
{
"id": "mp-1209796",
"created_at": "2022-09-04T14:45:43.604062Z",
"structure_string": "Pr4 In4 Cu20\n1.0\n5.100121 0.000000 0.000000\n0.000000 8.430177 0.000000\n0.000000 0.000000 10.611771\nPr In Cu\n4 4 20\ndirect\n0.250000 0.755576 0.059766 Pr\n0.750000 0.244424 0.940234 Pr\n0.750000 0.744424 0.559766 Pr\n0.250000 0.255576 0.440234 Pr\n0.250000 0.639156 0.361743 In\n0.750000 0.360844 0.638257 In\n0.750000 0.860844 0.861743 In\n0.250000 0.139156 0.138257 In\n0.250000 0.815798 0.743066 Cu\n0.750000 0.184202 0.256934 Cu\n0.750000 0.684202 0.243066 Cu\n0.250000 0.315798 0.756934 Cu\n0.498886 0.567034 0.811498 Cu\n0.501114 0.432966 0.188502 Cu\n0.501114 0.932966 0.311498 Cu\n0.998886 0.432966 0.188502 Cu\n0.498886 0.067034 0.688502 Cu\n0.001114 0.567034 0.811498 Cu\n0.001114 0.067034 0.688502 Cu\n0.998886 0.932966 0.311498 Cu\n0.250000 0.556875 0.606754 Cu\n0.750000 0.443125 0.393246 Cu\n0.750000 0.943125 0.106754 Cu\n0.250000 0.056875 0.893246 Cu\n0.250000 0.918251 0.515111 Cu\n0.750000 0.081749 0.484889 Cu\n0.750000 0.581749 0.015111 Cu\n0.250000 0.418251 0.984889 Cu\n",
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},
{
"id": "mp-1245252",
"created_at": "2022-09-04T14:45:52.871164Z",
"structure_string": "Sb50 N50\n1.0\n16.072685 0.407545 0.416191\n0.405103 15.750269 0.086095\n0.418198 0.092300 15.932082\nSb N\n50 50\ndirect\n0.517153 0.222683 0.704309 Sb\n0.485154 0.459371 0.464181 Sb\n0.570591 0.549850 0.276623 Sb\n0.628389 0.742524 0.421199 Sb\n0.304126 0.027629 0.350328 Sb\n0.881620 0.283040 0.313385 Sb\n0.165245 0.894897 0.713531 Sb\n0.837345 0.080875 0.450786 Sb\n0.686286 0.151784 0.365492 Sb\n0.189440 0.279997 0.602275 Sb\n0.395125 0.422600 0.292406 Sb\n0.536228 0.738653 0.272183 Sb\n0.529225 0.351672 0.137311 Sb\n0.616268 0.955670 0.375520 Sb\n0.250869 0.768385 0.601922 Sb\n0.354393 0.297697 0.827407 Sb\n0.843580 0.521746 0.490985 Sb\n0.673773 0.147568 0.633262 Sb\n0.317897 0.164817 0.662685 Sb\n0.225193 0.953014 0.517320 Sb\n0.976317 0.804772 0.352614 Sb\n0.206602 0.502140 0.531198 Sb\n0.308811 0.178038 0.212617 Sb\n0.110483 0.143362 0.431866 Sb\n0.736642 0.261203 0.222446 Sb\n0.080462 0.761138 0.489599 Sb\n0.664856 0.526037 0.070449 Sb\n0.737902 0.311362 0.603488 Sb\n0.721534 0.358918 0.376105 Sb\n0.737656 0.941246 0.493608 Sb\n0.087588 0.071002 0.200352 Sb\n0.067650 0.586490 0.439064 Sb\n0.934762 0.988079 0.320721 Sb\n0.307732 0.260804 0.418896 Sb\n0.256883 0.621674 0.405069 Sb\n0.592767 0.403568 0.678581 Sb\n0.656744 0.565329 0.470684 Sb\n0.376933 0.388823 0.657152 Sb\n0.448908 0.722374 0.433285 Sb\n0.494444 0.295666 0.389188 Sb\n0.565715 0.345468 0.912202 Sb\n0.726505 0.347705 0.018580 Sb\n0.499519 0.515036 0.030786 Sb\n0.724818 0.260576 0.783777 Sb\n0.769944 0.526374 0.327162 Sb\n0.141877 0.232920 0.267359 Sb\n0.902703 0.737970 0.511789 Sb\n0.438127 0.893210 0.511376 Sb\n0.332652 0.940242 0.699249 Sb\n0.218889 0.455422 0.354146 Sb\n0.914760 0.475186 0.710232 N\n0.079937 0.401667 0.075374 N\n0.606175 0.306138 0.041572 N\n0.559090 0.485739 0.150984 N\n0.373025 0.880005 0.983813 N\n0.986667 0.586219 0.889995 N\n0.928697 0.878886 0.034292 N\n0.124259 0.699153 0.126648 N\n0.925389 0.415157 0.746660 N\n0.705930 0.994890 0.074675 N\n0.765856 0.524040 0.845659 N\n0.161890 0.618231 0.708919 N\n0.676008 0.616723 0.683418 N\n0.015757 0.405595 0.051850 N\n0.198551 0.046459 0.429172 N\n0.780909 0.554455 0.905279 N\n0.320408 0.925924 0.970023 N\n0.824899 0.989949 0.757717 N\n0.634133 0.058852 0.304754 N\n0.309934 0.581192 0.146295 N\n0.045879 0.053430 0.319208 N\n0.907146 0.398424 0.240231 N\n0.966133 0.441643 0.252601 N\n0.891237 0.851424 0.087786 N\n0.320327 0.290688 0.600744 N\n0.692163 0.834357 0.828011 N\n0.304036 0.197273 0.784264 N\n0.334215 0.156877 0.337541 N\n0.103439 0.672167 0.188772 N\n0.883241 0.005149 0.721085 N\n0.142228 0.547585 0.710816 N\n0.344301 0.973247 0.466395 N\n0.918043 0.236283 0.972110 N\n0.742737 0.629273 0.690990 N\n0.012386 0.614926 0.946073 N\n0.179500 0.691969 0.708976 N\n0.498542 0.334083 0.631260 N\n0.359539 0.843178 0.610015 N\n0.939532 0.195755 0.025342 N\n0.713179 0.767200 0.840787 N\n0.461528 0.519798 0.346860 N\n0.200251 0.225308 0.486466 N\n0.929981 0.609512 0.490447 N\n0.595069 0.302793 0.773327 N\n0.691706 0.348562 0.893932 N\n0.203341 0.106270 0.237942 N\n0.314213 0.643481 0.177843 N\n0.224383 0.995591 0.643487 N\n0.740368 0.052484 0.056869 N\n0.019979 0.486976 0.259738 N\n",
"nsites": 100,
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],
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}