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{
"id": "mp-1200331",
"created_at": "2022-09-04T14:43:17.767101Z",
"structure_string": "Mg2 B4 H8 C16 N16 O4\n1.0\n-6.239687 6.239687 4.706197\n6.239687 -6.239687 4.706197\n6.239687 6.239687 -4.706197\nMg B H C N O\n2 4 8 16 16 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.125000 0.659259 0.034259 B\n0.625000 0.090741 0.965741 B\n0.340741 0.375000 0.465741 B\n0.909259 0.875000 0.534259 B\n0.272062 0.184068 0.018266 H\n0.084198 0.565932 0.587994 H\n0.165802 0.253796 0.981734 H\n0.977938 0.496204 0.412006 H\n0.815932 0.834198 0.087994 H\n0.503796 0.915802 0.481734 H\n0.746204 0.727938 0.912006 H\n0.434068 0.022062 0.518266 H\n0.276483 0.643446 0.045249 C\n0.651803 0.106554 0.133037 C\n0.598197 0.231234 0.954751 C\n0.973517 0.518766 0.866963 C\n0.356554 0.401803 0.633037 C\n0.481234 0.348197 0.454751 C\n0.768766 0.723517 0.366963 C\n0.893446 0.026483 0.545249 C\n0.193133 0.851284 0.052245 C\n0.450962 0.898716 0.841849 C\n0.799038 0.140888 0.947755 C\n0.056867 0.609112 0.158151 C\n0.148716 0.200962 0.341849 C\n0.390888 0.549038 0.447755 C\n0.859112 0.806867 0.658151 C\n0.101284 0.943133 0.552245 C\n0.376987 0.619056 0.044066 N\n0.675010 0.130944 0.257931 N\n0.574990 0.332922 0.955934 N\n0.873013 0.417078 0.742069 N\n0.380944 0.425010 0.757931 N\n0.582922 0.324990 0.455934 N\n0.667078 0.623013 0.242069 N\n0.869056 0.126987 0.544066 N\n0.240113 0.989391 0.059001 N\n0.319610 0.760609 0.750722 N\n0.930390 0.181112 0.940999 N\n0.009887 0.568888 0.249278 N\n0.010609 0.069610 0.250722 N\n0.431112 0.680390 0.440999 N\n0.818888 0.759887 0.749278 N\n0.239391 0.990113 0.559001 N\n0.281248 0.281248 0.000000 O\n0.968752 0.468752 0.500000 O\n0.718752 0.718752 0.000000 O\n0.531248 0.031248 0.500000 O\n",
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"elements": [
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"B",
"H",
"C",
"N",
"O"
],
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"density": 1.3145171841848067,
"density_atomic": 0.06822040616151162,
"volume": 732.9185329331686,
"volume_molar": 8.827477141872475,
"formula_full": "Mg2 B4 H8 C16 N16 O4",
"formula_reduced": "MgB2H4C8(N4O)2",
"formula_anonymous": "AB2C2D4E8F8",
"energy": -375.99344258,
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"updated_at": "2021-11-28T01:36:02.901000Z",
"spacegroup": 122
},
{
"id": "mp-1650384",
"created_at": "2022-09-04T14:43:18.282806Z",
"structure_string": "Sr8 La2 Mn10 O30\n1.0\n3.859172 -0.000131 3.859220\n-3.857530 -3.933883 7.716932\n-0.005803 -11.784751 -3.853015\nSr La Mn O\n8 2 10 30\ndirect\n0.299597 0.301661 0.900781 Sr\n0.799165 0.801991 0.400295 Sr\n0.700121 0.699106 0.099372 Sr\n0.200681 0.198279 0.599606 Sr\n0.601311 0.598834 0.801493 Sr\n0.100892 0.099017 0.300836 Sr\n0.398962 0.400731 0.198593 Sr\n0.899722 0.900100 0.699471 Sr\n0.999622 0.000760 0.000129 La\n0.500165 0.499533 0.499947 La\n0.749741 0.250923 0.750369 Mn\n0.250768 0.748895 0.250449 Mn\n0.650156 0.149395 0.449704 Mn\n0.349799 0.850703 0.550275 Mn\n0.449654 0.948973 0.848224 Mn\n0.149981 0.650096 0.950072 Mn\n0.849901 0.352142 0.051869 Mn\n0.049732 0.550692 0.650162 Mn\n0.550575 0.049681 0.151024 Mn\n0.949937 0.449493 0.349351 Mn\n0.501944 0.001514 0.005432 O\n0.001481 0.500609 0.503592 O\n0.498961 0.499723 0.999056 O\n0.997914 0.001232 0.499319 O\n0.000521 0.499696 0.999064 O\n0.500269 0.001219 0.499333 O\n0.196456 0.704314 0.097022 O\n0.696322 0.204927 0.597601 O\n0.801140 0.293609 0.896128 O\n0.300797 0.793711 0.395459 O\n0.098884 0.604262 0.801898 O\n0.597718 0.103645 0.299144 O\n0.900837 0.396018 0.197671 O\n0.403542 0.898309 0.705309 O\n0.803961 0.805019 0.904763 O\n0.304488 0.304307 0.403627 O\n0.196143 0.194501 0.095683 O\n0.697913 0.694955 0.596885 O\n0.704849 0.194501 0.095654 O\n0.203915 0.694970 0.596898 O\n0.295968 0.805037 0.904771 O\n0.794868 0.304281 0.403602 O\n0.597695 0.598521 0.302951 O\n0.098509 0.098400 0.804595 O\n0.402014 0.400657 0.696016 O\n0.901415 0.901729 0.196406 O\n0.893143 0.400729 0.696007 O\n0.393077 0.901788 0.196401 O\n0.106889 0.598479 0.303015 O\n0.607882 0.098335 0.804683 O\n",
"nsites": 50,
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"elements": [
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"La",
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],
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"formula_full": "Sr8 La2 Mn10 O30",
"formula_reduced": "Sr4LaMn5O15",
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"updated_at": "2021-11-28T01:36:08.768000Z",
"spacegroup": 8
},
{
"id": "mp-867545",
"created_at": "2022-09-04T14:47:55.859506Z",
"structure_string": "Ba2 W12 O36\n1.0\n3.880579 10.221593 0.000000\n-3.880579 10.221593 0.000000\n0.000000 0.002169 8.988040\nBa W O\n2 12 36\ndirect\n0.875782 0.875782 0.085380 Ba\n0.124218 0.124218 0.914620 Ba\n0.468719 0.967655 0.206347 W\n0.284635 0.779137 0.206563 W\n0.967655 0.468719 0.206347 W\n0.779137 0.284635 0.206563 W\n0.126662 0.623197 0.432974 W\n0.623197 0.126662 0.432974 W\n0.873338 0.376803 0.567026 W\n0.376803 0.873338 0.567026 W\n0.220863 0.715365 0.793437 W\n0.531281 0.032345 0.793653 W\n0.032345 0.531281 0.793653 W\n0.715365 0.220863 0.793437 W\n0.374246 0.875687 0.144872 O\n0.875687 0.374246 0.144872 O\n0.216525 0.216525 0.198435 O\n0.719300 0.719300 0.202238 O\n0.531517 0.531517 0.203865 O\n0.032535 0.032535 0.196835 O\n0.187918 0.696165 0.276489 O\n0.696165 0.187918 0.276489 O\n0.560433 0.055570 0.276430 O\n0.055570 0.560433 0.276430 O\n0.311339 0.810401 0.409459 O\n0.874898 0.874898 0.424832 O\n0.375119 0.375119 0.429197 O\n0.438873 0.939340 0.409519 O\n0.939340 0.438873 0.409519 O\n0.810401 0.311339 0.409459 O\n0.624881 0.624881 0.570803 O\n0.125102 0.125102 0.575168 O\n0.688661 0.189599 0.590541 O\n0.561127 0.060660 0.590481 O\n0.189599 0.688661 0.590541 O\n0.060660 0.561127 0.590481 O\n0.439567 0.944430 0.723570 O\n0.303835 0.812082 0.723511 O\n0.944430 0.439567 0.723570 O\n0.812082 0.303835 0.723511 O\n0.280700 0.280700 0.797762 O\n0.967465 0.967465 0.803165 O\n0.468483 0.468483 0.796135 O\n0.783475 0.783475 0.801565 O\n0.124313 0.625754 0.855128 O\n0.625754 0.124313 0.855128 O\n0.500000 0.000000 0.000000 O\n0.753542 0.246458 0.000000 O\n0.000000 0.500000 0.000000 O\n0.246458 0.753542 0.000000 O\n",
"nsites": 50,
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"elements": [
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"W",
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],
"chemical_system": "Ba-O-W",
"density": 7.118583285305415,
"density_atomic": 0.07012290487437925,
"volume": 713.033781038761,
"volume_molar": 8.587979592100876,
"formula_full": "Ba2 W12 O36",
"formula_reduced": "Ba(WO3)6",
"formula_anonymous": "AB6C18",
"energy": -452.52802185,
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"updated_at": "2021-11-28T01:38:15.334000Z",
"spacegroup": 12
},
{
"id": "mp-1218897",
"created_at": "2022-09-04T14:47:33.163570Z",
"structure_string": "Sr10 Mg4 Fe1 Mo5 O30\n1.0\n0.000000 0.000000 8.040658\n2.822076 -8.466228 -4.020330\n8.466228 2.822076 -4.020330\nSr Mg Fe Mo O\n10 4 1 5 30\ndirect\n0.450000 0.100000 0.300000 Sr\n0.251398 0.500108 0.500326 Sr\n0.048710 0.899674 0.700108 Sr\n0.848929 0.300326 0.899892 Sr\n0.650963 0.699892 0.099674 Sr\n0.351290 0.300326 0.899892 Sr\n0.148602 0.699892 0.099674 Sr\n0.950000 0.100000 0.300000 Sr\n0.749037 0.500108 0.500326 Sr\n0.551071 0.899674 0.700108 Sr\n0.999494 0.999631 0.999357 Mg\n0.800137 0.400643 0.199631 Mg\n0.599863 0.799357 0.400369 Mg\n0.400506 0.200369 0.600643 Mg\n0.200000 0.600000 0.800000 Fe\n0.500984 0.000979 0.000988 Mo\n0.299996 0.399012 0.200979 Mo\n0.100004 0.800988 0.399021 Mo\n0.899016 0.199021 0.599012 Mo\n0.700000 0.600000 0.800000 Mo\n0.542265 0.399768 0.200277 O\n0.342220 0.800232 0.399723 O\n0.141987 0.199723 0.599768 O\n0.948856 0.600000 0.800000 O\n0.742497 0.000277 0.000232 O\n0.258013 0.000277 0.000232 O\n0.057780 0.399768 0.200277 O\n0.857735 0.800232 0.399723 O\n0.657503 0.199723 0.599768 O\n0.451144 0.600000 0.800000 O\n0.852424 0.783626 0.921223 O\n0.651440 0.182038 0.120843 O\n0.450453 0.581782 0.319125 O\n0.250999 0.981648 0.520351 O\n0.052888 0.384221 0.721555 O\n0.547576 0.416374 0.678777 O\n0.347112 0.815779 0.878445 O\n0.149001 0.218352 0.079649 O\n0.949547 0.618218 0.280875 O\n0.748560 0.017962 0.479157 O\n0.668799 0.721223 0.616374 O\n0.468672 0.119125 0.818218 O\n0.268667 0.521555 0.015779 O\n0.069403 0.920843 0.217962 O\n0.869351 0.320351 0.418352 O\n0.731201 0.478777 0.983626 O\n0.530649 0.879649 0.181648 O\n0.330597 0.279157 0.382038 O\n0.131333 0.678445 0.584221 O\n0.931328 0.080875 0.781782 O\n",
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"density": 5.157548337711487,
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"formula_full": "Sr10 Mg4 Fe1 Mo5 O30",
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"energy": -374.21124972,
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"updated_at": "2021-11-28T01:38:11.032000Z",
"spacegroup": 87
},
{
"id": "mp-1016165",
"created_at": "2022-09-04T14:47:38.540216Z",
"structure_string": "Li2 Mn16 O32\n1.0\n5.901035 0.000000 0.000000\n0.000000 9.878917 0.000000\n0.000000 9.773906 9.981636\nLi Mn O\n2 16 32\ndirect\n0.374988 0.089393 0.421843 Li\n0.625012 0.089393 0.921843 Li\n0.625887 0.485102 0.346642 Mn\n0.124377 0.485958 0.345671 Mn\n0.625503 0.821162 0.830731 Mn\n0.124329 0.822858 0.830054 Mn\n0.123666 0.187589 0.160979 Mn\n0.626441 0.187925 0.161056 Mn\n0.125335 0.521671 0.646143 Mn\n0.625393 0.524307 0.643773 Mn\n0.875623 0.485958 0.845671 Mn\n0.374113 0.485102 0.846642 Mn\n0.875671 0.822858 0.330054 Mn\n0.374497 0.821162 0.330731 Mn\n0.876334 0.187589 0.660979 Mn\n0.373559 0.187925 0.661056 Mn\n0.874665 0.521671 0.146143 Mn\n0.374607 0.524307 0.143773 Mn\n0.874771 0.386352 0.657050 O\n0.375785 0.386334 0.657234 O\n0.875084 0.289967 0.038878 O\n0.375149 0.290310 0.039315 O\n0.874671 0.718090 0.953296 O\n0.375246 0.719032 0.952684 O\n0.875453 0.622441 0.335825 O\n0.374857 0.621890 0.335531 O\n0.125229 0.386352 0.157050 O\n0.624215 0.386334 0.157234 O\n0.124916 0.289967 0.538878 O\n0.624851 0.290310 0.539315 O\n0.624754 0.719032 0.452684 O\n0.125329 0.718090 0.453296 O\n0.625143 0.621890 0.835531 O\n0.124547 0.622441 0.835825 O\n0.625594 0.355862 0.838951 O\n0.124936 0.363127 0.837665 O\n0.126276 0.954871 0.201233 O\n0.624005 0.956208 0.199420 O\n0.125389 0.644461 0.152733 O\n0.624451 0.646265 0.152155 O\n0.625004 0.060484 0.792834 O\n0.125190 0.062492 0.788478 O\n0.875064 0.363127 0.337665 O\n0.374406 0.355862 0.338951 O\n0.873724 0.954871 0.701233 O\n0.375995 0.956208 0.699420 O\n0.874611 0.644461 0.652733 O\n0.375549 0.646265 0.652155 O\n0.874810 0.062492 0.288478 O\n0.374996 0.060484 0.292834 O\n",
"nsites": 50,
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"volume": 581.8878050773939,
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"formula_full": "Li2 Mn16 O32",
"formula_reduced": "LiMn8O16",
"formula_anonymous": "AB8C16",
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"updated_at": "2021-11-28T01:38:18.164000Z",
"spacegroup": 7
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{
"id": "mp-562471",
"created_at": "2022-09-04T14:47:36.380460Z",
"structure_string": "K8 Co14 O28\n1.0\n3.922655 -6.794238 0.000000\n3.922655 6.794238 0.000000\n0.000000 0.000000 12.699151\nK Co O\n8 14 28\ndirect\n0.420574 0.972170 0.750000 K\n0.027830 0.448403 0.750000 K\n0.579426 0.027830 0.250000 K\n0.551597 0.579426 0.750000 K\n0.448403 0.420574 0.250000 K\n0.000000 0.000000 0.750000 K\n0.972170 0.551597 0.250000 K\n0.000000 0.000000 0.250000 K\n0.283455 0.429301 0.505887 Co\n0.716545 0.570699 0.005887 Co\n0.570699 0.854154 0.505887 Co\n0.145846 0.716545 0.505887 Co\n0.429301 0.145846 0.005887 Co\n0.854154 0.283455 0.494113 Co\n0.145846 0.716545 0.994113 Co\n0.000000 0.000000 0.000000 Co\n0.570699 0.854154 0.994113 Co\n0.716545 0.570699 0.494113 Co\n0.283455 0.429301 0.994113 Co\n0.854154 0.283455 0.005887 Co\n0.000000 0.000000 0.500000 Co\n0.429301 0.145846 0.494113 Co\n0.666667 0.333333 0.095292 O\n0.369879 0.901072 0.076299 O\n0.630121 0.098928 0.923701 O\n0.333333 0.666667 0.904708 O\n0.901072 0.531193 0.576299 O\n0.666667 0.333333 0.404708 O\n0.042898 0.219949 0.918557 O\n0.369879 0.901072 0.423701 O\n0.531193 0.630121 0.423701 O\n0.780051 0.822949 0.918557 O\n0.177051 0.957102 0.918557 O\n0.219949 0.177051 0.081443 O\n0.468807 0.369879 0.576299 O\n0.468807 0.369879 0.923701 O\n0.098928 0.468807 0.423701 O\n0.531193 0.630121 0.076299 O\n0.219949 0.177051 0.418557 O\n0.177051 0.957102 0.581443 O\n0.822949 0.042898 0.081443 O\n0.780051 0.822949 0.581443 O\n0.098928 0.468807 0.076299 O\n0.957102 0.780051 0.418557 O\n0.957102 0.780051 0.081443 O\n0.042898 0.219949 0.581443 O\n0.822949 0.042898 0.418557 O\n0.630121 0.098928 0.576299 O\n0.333333 0.666667 0.595292 O\n0.901072 0.531193 0.923701 O\n",
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"formula_full": "K8 Co14 O28",
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"energy": -314.02138553000003,
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{
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