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{
"id": "mp-1208712",
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"structure_string": "Sr8 Co8 F40\n1.0\n7.356195 0.000000 0.000000\n0.000000 7.061362 0.000000\n0.000000 1.178432 14.876124\nSr Co F\n8 8 40\ndirect\n0.345435 0.996925 0.135490 Sr\n0.654565 0.003075 0.864510 Sr\n0.845435 0.003075 0.364510 Sr\n0.154565 0.996925 0.635490 Sr\n0.842293 0.309745 0.086025 Sr\n0.157707 0.690255 0.913975 Sr\n0.342293 0.690255 0.413975 Sr\n0.657707 0.309745 0.586025 Sr\n0.878424 0.506473 0.337257 Co\n0.121576 0.493527 0.662743 Co\n0.378424 0.493527 0.162743 Co\n0.621576 0.506473 0.837257 Co\n0.815953 0.808555 0.126419 Co\n0.184047 0.191445 0.873581 Co\n0.315953 0.191445 0.373581 Co\n0.684047 0.808555 0.626419 Co\n0.304216 0.679595 0.067572 F\n0.695784 0.320405 0.932428 F\n0.804216 0.320405 0.432428 F\n0.195784 0.679595 0.567572 F\n0.917010 0.655638 0.040976 F\n0.082990 0.344362 0.959024 F\n0.417010 0.344362 0.459024 F\n0.582990 0.655638 0.540976 F\n0.491386 0.997409 0.610035 F\n0.508614 0.002591 0.389965 F\n0.991386 0.002591 0.889965 F\n0.008614 0.997409 0.110035 F\n0.696315 0.967428 0.206594 F\n0.303685 0.032572 0.793406 F\n0.196315 0.032572 0.293406 F\n0.803685 0.967428 0.706594 F\n0.947395 0.685457 0.228166 F\n0.052605 0.314543 0.771834 F\n0.447395 0.314543 0.271834 F\n0.552605 0.685457 0.728166 F\n0.680032 0.957276 0.034419 F\n0.319968 0.042724 0.965581 F\n0.180032 0.042724 0.465581 F\n0.819968 0.957276 0.534419 F\n0.670415 0.657112 0.350869 F\n0.329585 0.342888 0.649131 F\n0.170415 0.342888 0.149131 F\n0.829585 0.657112 0.850869 F\n0.838735 0.316364 0.259466 F\n0.161265 0.683636 0.740534 F\n0.338735 0.683636 0.240534 F\n0.661265 0.316364 0.759466 F\n0.498828 0.304813 0.098416 F\n0.501172 0.695187 0.901584 F\n0.998828 0.695187 0.401584 F\n0.001172 0.304813 0.598416 F\n0.633987 0.606059 0.146741 F\n0.366013 0.393941 0.853259 F\n0.133987 0.393941 0.353259 F\n0.866013 0.606059 0.646741 F\n",
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"spacegroup": 14
},
{
"id": "mp-1182671",
"created_at": "2022-09-04T14:46:14.317623Z",
"structure_string": "Fe16 H20 O34\n1.0\n6.137368 0.000000 0.000000\n-0.327786 10.543275 0.000000\n-0.214390 -0.647618 10.699646\nFe H O\n16 20 34\ndirect\n0.021712 0.323127 0.908498 Fe\n0.994055 0.160065 0.384184 Fe\n0.246340 0.838143 0.433669 Fe\n0.222454 0.713218 0.911968 Fe\n0.998890 0.665142 0.205634 Fe\n0.995534 0.866923 0.724559 Fe\n0.244962 0.172192 0.681336 Fe\n0.252604 0.356968 0.198821 Fe\n0.501406 0.324413 0.901388 Fe\n0.489915 0.146200 0.382049 Fe\n0.727422 0.831175 0.423285 Fe\n0.789647 0.860934 0.037171 Fe\n0.490396 0.679774 0.180947 Fe\n0.506346 0.872007 0.733178 Fe\n0.761486 0.175386 0.670398 Fe\n0.747584 0.332716 0.194249 Fe\n0.999717 0.382607 0.647492 H\n0.995176 0.421153 0.396617 H\n0.198728 0.873005 0.180826 H\n0.983625 0.655849 0.489124 H\n0.989689 0.994172 0.524050 H\n0.862103 0.689784 0.833257 H\n0.300736 0.501294 0.992733 H\n0.178940 0.087313 0.181932 H\n0.480183 0.373654 0.642582 H\n0.495962 0.016391 0.572574 H\n0.520586 0.404446 0.404550 H\n0.754236 0.523570 0.076460 H\n0.403374 0.619484 0.376363 H\n0.757834 0.112512 0.903777 H\n0.823774 0.510454 0.848279 H\n0.679296 0.081728 0.174866 H\n0.481383 0.013890 0.028072 H\n0.141902 0.968276 0.008414 H\n0.556457 0.600937 0.779820 H\n0.425456 0.645960 0.658339 H\n0.006060 0.314295 0.703696 O\n0.994573 0.052463 0.671657 O\n0.998983 0.353841 0.331481 O\n0.001411 0.318425 0.087238 O\n0.241661 0.803774 0.238536 O\n0.256867 0.548617 0.211647 O\n0.255840 0.882247 0.853097 O\n0.245388 0.829483 0.611674 O\n0.983603 0.698836 0.411422 O\n0.989210 0.966652 0.430928 O\n0.984001 0.669443 0.778387 O\n0.988899 0.708403 0.030909 O\n0.254788 0.204417 0.867143 O\n0.268133 0.463370 0.908409 O\n0.229219 0.151751 0.251714 O\n0.250458 0.193296 0.497698 O\n0.510418 0.310724 0.702506 O\n0.500549 0.050461 0.664345 O\n0.503975 0.347753 0.330438 O\n0.493584 0.320925 0.083373 O\n0.748569 0.788847 0.231007 O\n0.746270 0.533248 0.169492 O\n0.756815 0.888134 0.855149 O\n0.737492 0.828769 0.606693 O\n0.471193 0.692581 0.425350 O\n0.494689 0.962799 0.424524 O\n0.491250 0.706184 0.010345 O\n0.752823 0.195335 0.867093 O\n0.771156 0.448019 0.905733 O\n0.734173 0.149405 0.251162 O\n0.747895 0.197261 0.493975 O\n0.592435 0.993085 0.088463 O\n0.062136 0.968366 0.087437 O\n0.449820 0.658921 0.748987 O\n",
"nsites": 70,
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"elements": [
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"H",
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"chemical_system": "Fe-H-O",
"density": 3.496050915617684,
"density_atomic": 0.10110460384735272,
"volume": 692.3522504047955,
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"formula_full": "Fe16 H20 O34",
"formula_reduced": "Fe8H10O17",
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"energy": -470.92323479,
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"spacegroup": 1
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{
"id": "mp-976280",
"created_at": "2022-09-04T14:46:14.498337Z",
"structure_string": "Li2 Br2\n1.0\n2.094088 -3.627067 0.000000\n2.094088 3.627067 0.000000\n0.000000 0.000000 6.808261\nLi Br\n2 2\ndirect\n0.666667 0.333333 0.875497 Li\n0.333333 0.666667 0.375497 Li\n0.666667 0.333333 0.499501 Br\n0.333333 0.666667 0.999501 Br\n",
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{
"id": "mp-881005",
"created_at": "2022-09-04T14:46:14.420312Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n1.517348 7.748096 0.000000\n-1.517348 7.748096 0.000000\n0.000000 3.165358 9.847478\nLi V O F\n8 4 8 4\ndirect\n0.422280 0.422280 0.119929 Li\n0.082424 0.082424 0.128634 Li\n0.063484 0.063484 0.647040 Li\n0.432828 0.432828 0.627973 Li\n0.928417 0.928417 0.365069 Li\n0.562640 0.562640 0.884579 Li\n0.581690 0.581690 0.382704 Li\n0.936367 0.936367 0.850130 Li\n0.253038 0.253038 0.372262 V\n0.255608 0.255608 0.882029 V\n0.751366 0.751366 0.127627 V\n0.761036 0.761036 0.610517 V\n0.325942 0.325942 0.011900 O\n0.331628 0.331628 0.503201 O\n0.175257 0.175257 0.246194 O\n0.829306 0.829306 0.254994 O\n0.818780 0.818780 0.757735 O\n0.681968 0.681968 0.491521 O\n0.675972 0.675972 0.995130 O\n0.502534 0.502534 0.750748 O\n0.177563 0.177563 0.739952 F\n0.002749 0.002749 0.009870 F\n0.003030 0.003030 0.490726 F\n0.502853 0.502853 0.249536 F\n",
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{
"id": "mp-1220769",
"created_at": "2022-09-04T14:46:14.430403Z",
"structure_string": "Na1 Yb3 Ti2 Sb2 O14\n1.0\n3.663404 6.277229 0.000000\n-3.663404 6.277229 0.000000\n0.000000 4.095213 5.960049\nNa Yb Ti Sb O\n1 3 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.569102 0.569102 0.181919 O\n0.170607 0.170607 0.573734 O\n0.177253 0.575044 0.576677 O\n0.564466 0.178969 0.174845 O\n0.178969 0.564466 0.174845 O\n0.575044 0.177253 0.576677 O\n0.430898 0.430898 0.818081 O\n0.829393 0.829393 0.426266 O\n0.822747 0.424956 0.423323 O\n0.435534 0.821031 0.825155 O\n0.821031 0.435534 0.825155 O\n0.424956 0.822747 0.423323 O\n0.868258 0.868258 0.870311 O\n0.131742 0.131742 0.129689 O\n",
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{
"id": "mp-1247179",
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"structure_string": "Mn12 In32 N36\n1.0\n7.137256 0.000000 -0.400603\n0.000000 11.415231 0.000000\n-5.915104 0.000000 17.094242\nMn In N\n12 32 36\ndirect\n0.499797 0.115467 0.776721 Mn\n0.500203 0.615467 0.723279 Mn\n0.500203 0.884533 0.223279 Mn\n0.499797 0.384533 0.276721 Mn\n0.804099 0.877084 0.575409 Mn\n0.195901 0.377084 0.924591 Mn\n0.195901 0.122916 0.424591 Mn\n0.804099 0.622916 0.075409 Mn\n0.852113 0.281902 0.591773 Mn\n0.147887 0.781902 0.908227 Mn\n0.147887 0.718098 0.408227 Mn\n0.852113 0.218098 0.091773 Mn\n0.429186 0.958538 0.065918 In\n0.570814 0.458538 0.434082 In\n0.570814 0.041462 0.934082 In\n0.429186 0.541462 0.565918 In\n0.528456 0.112934 0.606514 In\n0.471544 0.612934 0.893486 In\n0.471544 0.887066 0.393486 In\n0.528456 0.387066 0.106514 In\n0.748160 0.872913 0.733503 In\n0.251840 0.372913 0.766497 In\n0.251840 0.127087 0.266497 In\n0.748160 0.627087 0.233503 In\n0.738737 0.361123 0.746798 In\n0.261263 0.861123 0.753202 In\n0.261263 0.638877 0.253202 In\n0.738737 0.138877 0.246798 In\n0.704199 0.350078 0.919246 In\n0.295801 0.850078 0.580754 In\n0.295801 0.649922 0.080754 In\n0.704199 0.149922 0.419246 In\n0.061950 0.107266 0.829501 In\n0.938050 0.607266 0.670499 In\n0.938050 0.892734 0.170499 In\n0.061950 0.392734 0.329501 In\n0.045767 0.070000 0.602656 In\n0.954233 0.570000 0.897344 In\n0.954233 0.930000 0.397344 In\n0.045767 0.430000 0.102656 In\n0.132665 0.348025 0.519730 In\n0.867335 0.848025 0.980270 In\n0.867335 0.651975 0.480270 In\n0.132665 0.151975 0.019730 In\n0.663238 0.288437 0.628540 N\n0.336762 0.788437 0.871460 N\n0.336762 0.711563 0.371460 N\n0.663238 0.211563 0.128540 N\n0.528814 0.270237 0.792821 N\n0.471186 0.770237 0.707179 N\n0.471186 0.729763 0.207179 N\n0.528814 0.229763 0.292821 N\n0.790036 0.188515 0.989621 N\n0.209964 0.688515 0.510379 N\n0.209964 0.811485 0.010379 N\n0.790036 0.311485 0.489621 N\n0.581316 0.932120 0.576650 N\n0.418684 0.432120 0.923350 N\n0.418684 0.067880 0.423350 N\n0.581316 0.567880 0.076650 N\n0.672735 0.059226 0.740708 N\n0.327265 0.559226 0.759292 N\n0.327265 0.940774 0.259292 N\n0.672735 0.440774 0.240708 N\n0.087621 0.325900 0.642266 N\n0.912379 0.825900 0.857734 N\n0.912379 0.674100 0.357734 N\n0.087621 0.174100 0.142266 N\n0.047453 0.310009 0.824561 N\n0.952547 0.810009 0.675439 N\n0.952547 0.689991 0.175439 N\n0.047453 0.189991 0.324561 N\n0.208331 0.149815 0.525141 N\n0.791669 0.649815 0.974859 N\n0.791669 0.850185 0.474859 N\n0.208331 0.350185 0.025141 N\n0.260236 0.055069 0.735038 N\n0.739764 0.555069 0.764962 N\n0.739764 0.944931 0.264962 N\n0.260236 0.444931 0.235038 N\n",
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"volume": 1365.6768323387532,
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"formula_full": "Mn12 In32 N36",
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{
"id": "mp-971647",
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"structure_string": "Na2 Mn2 O4\n1.0\n1.549305 -2.683476 0.000000\n1.549305 2.683476 0.000000\n0.000000 0.000000 10.898132\nNa Mn O\n2 2 4\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.401696 O\n0.666667 0.333333 0.598304 O\n0.666667 0.333333 0.901696 O\n0.333333 0.666667 0.098304 O\n",
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{
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{
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}