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{
"id": "mp-684963",
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"structure_string": "Fe3 Se4\n1.0\n4.550572 0.000000 0.000000\n-2.191206 -4.772906 0.000000\n-2.235283 0.820823 -5.050466\nFe Se\n3 4\ndirect\n0.320836 0.268706 0.362389 Fe\n0.000000 0.500000 0.500000 Fe\n0.679164 0.731294 0.637611 Fe\n0.666209 0.025906 0.305809 Se\n0.118681 0.331248 0.919644 Se\n0.881319 0.668752 0.080356 Se\n0.333791 0.974094 0.694191 Se\n",
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{
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"created_at": "2022-09-04T14:41:47.102132Z",
"structure_string": "Hf1 Mg30 Fe1 O32\n1.0\n8.601983 0.000000 0.000000\n0.000000 8.601983 0.000000\n0.000000 0.000000 8.627637\nHf Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.253619 0.240302 Mg\n0.000000 0.253619 0.759698 Mg\n0.000000 0.746381 0.240302 Mg\n0.000000 0.746381 0.759698 Mg\n0.500000 0.250523 0.248146 Mg\n0.500000 0.250523 0.751854 Mg\n0.500000 0.749477 0.248146 Mg\n0.500000 0.749477 0.751854 Mg\n0.253619 0.000000 0.240302 Mg\n0.253619 0.000000 0.759698 Mg\n0.250523 0.500000 0.248146 Mg\n0.250523 0.500000 0.751854 Mg\n0.746381 0.000000 0.240302 Mg\n0.746381 0.000000 0.759698 Mg\n0.749477 0.500000 0.248146 Mg\n0.749477 0.500000 0.751854 Mg\n0.250272 0.250272 0.000000 Mg\n0.256012 0.256012 0.500000 Mg\n0.250272 0.749728 0.000000 Mg\n0.256012 0.743988 0.500000 Mg\n0.749728 0.250272 0.000000 Mg\n0.743988 0.256012 0.500000 Mg\n0.749728 0.749728 0.000000 Mg\n0.743988 0.743988 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.262584 0.000000 0.000000 O\n0.246007 0.000000 0.500000 O\n0.251571 0.500000 0.000000 O\n0.249384 0.500000 0.500000 O\n0.737416 0.000000 0.000000 O\n0.753993 0.000000 0.500000 O\n0.748429 0.500000 0.000000 O\n0.750616 0.500000 0.500000 O\n0.249000 0.249000 0.250960 O\n0.249000 0.249000 0.749040 O\n0.249000 0.751000 0.250960 O\n0.249000 0.751000 0.749040 O\n0.751000 0.249000 0.250960 O\n0.751000 0.249000 0.749040 O\n0.751000 0.751000 0.250960 O\n0.751000 0.751000 0.749040 O\n0.000000 0.000000 0.263763 O\n0.000000 0.000000 0.736237 O\n0.000000 0.500000 0.253666 O\n0.000000 0.500000 0.746334 O\n0.500000 0.000000 0.253666 O\n0.500000 0.000000 0.746334 O\n0.500000 0.500000 0.251522 O\n0.500000 0.500000 0.748478 O\n0.000000 0.262584 0.000000 O\n0.000000 0.246007 0.500000 O\n0.000000 0.737416 0.000000 O\n0.000000 0.753993 0.500000 O\n0.500000 0.251571 0.000000 O\n0.500000 0.249384 0.500000 O\n0.500000 0.748429 0.000000 O\n0.500000 0.750616 0.500000 O\n",
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"elements": [
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"O"
],
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"density": 3.837860817622549,
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"volume": 638.3943344381033,
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"formula_full": "Hf1 Mg30 Fe1 O32",
"formula_reduced": "HfMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -413.79925138,
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"updated_at": "2021-11-28T01:35:25.150000Z",
"spacegroup": 123
},
{
"id": "mp-1176215",
"created_at": "2022-09-04T14:41:47.161874Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.983733 0.000000 0.000000\n-0.111897 5.061583 0.000000\n-0.883786 -0.890272 19.064190\nLi Mn Co O\n9 2 5 16\ndirect\n0.011430 0.606105 0.873659 Li\n0.492229 0.754375 0.749582 Li\n0.997819 0.874333 0.626136 Li\n0.497529 0.000269 0.501186 Li\n0.000621 0.125671 0.374959 Li\n0.502922 0.248086 0.250450 Li\n0.991904 0.381435 0.126658 Li\n0.504184 0.491752 0.995547 Li\n0.488308 0.140927 0.876624 Li\n0.005239 0.004442 0.996305 Mn\n0.507453 0.626139 0.375907 Mn\n0.997537 0.249605 0.754942 Co\n0.493133 0.369463 0.625834 Co\n0.990076 0.498952 0.501602 Co\n0.001152 0.750913 0.248309 Co\n0.507692 0.868416 0.123950 Co\n0.486968 0.837799 0.945107 O\n0.999939 0.971560 0.804446 O\n0.535221 0.082002 0.687243 O\n0.986891 0.209467 0.562326 O\n0.527409 0.332096 0.438962 O\n0.044084 0.454452 0.310385 O\n0.489498 0.582233 0.186409 O\n0.038133 0.711481 0.064381 O\n0.472362 0.430971 0.807435 O\n0.004910 0.529039 0.688924 O\n0.457040 0.665666 0.563528 O\n0.970860 0.793027 0.440168 O\n0.514569 0.918735 0.311775 O\n0.965815 0.042787 0.185712 O\n0.523636 0.150931 0.058065 O\n0.993444 0.296874 0.943482 O\n",
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"elements": [
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"density": 4.169880379711633,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"spacegroup": 1
},
{
"id": "mp-559909",
"created_at": "2022-09-04T14:41:47.048585Z",
"structure_string": "Sr6 Ru4 O14\n1.0\n2.796188 -10.402131 0.000000\n2.796188 10.402131 0.000000\n0.000000 0.000000 5.593237\nSr Ru O\n6 4 14\ndirect\n0.185826 0.814174 0.000000 Sr\n0.814174 0.185826 0.000000 Sr\n0.314174 0.685826 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.685826 0.314174 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.902367 0.097633 0.500000 Ru\n0.402367 0.597633 0.000000 Ru\n0.597633 0.402367 0.000000 Ru\n0.097633 0.902367 0.500000 Ru\n0.190420 0.383272 0.287056 O\n0.309580 0.116728 0.212944 O\n0.616728 0.809580 0.712944 O\n0.383272 0.190420 0.712944 O\n0.804778 0.195222 0.500000 O\n0.809580 0.616728 0.287056 O\n0.195222 0.804778 0.500000 O\n0.695222 0.304778 0.000000 O\n0.690420 0.883272 0.212944 O\n0.304778 0.695222 0.000000 O\n0.000000 0.000000 0.500000 O\n0.883272 0.690420 0.787056 O\n0.500000 0.500000 0.000000 O\n0.116728 0.309580 0.787056 O\n",
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"volume": 325.3732939367384,
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"formula_full": "Sr6 Ru4 O14",
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"energy": -173.16758314,
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},
{
"id": "mp-1220140",
"created_at": "2022-09-04T14:41:46.608513Z",
"structure_string": "Ni2 P2 Se3 S3\n1.0\n5.971549 0.000000 0.000000\n-2.956650 -5.232325 0.000000\n-2.000195 0.018707 -6.703400\nNi P Se S\n2 2 3 3\ndirect\n0.331774 0.671320 0.995553 Ni\n0.665293 0.322910 0.994796 Ni\n0.955719 0.010571 0.837616 P\n0.043937 0.000443 0.164385 P\n0.570599 0.649484 0.757924 Se\n0.076003 0.642503 0.238412 Se\n0.435146 0.356410 0.239455 Se\n0.270210 0.002851 0.777622 S\n0.722117 0.999721 0.218367 S\n0.929202 0.343786 0.775869 S\n",
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],
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"formula_full": "Ni2 P2 Se3 S3",
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{
"id": "mp-1204478",
"created_at": "2022-09-04T14:41:47.057375Z",
"structure_string": "Fe4 H64 C16 N8 Cl20\n1.0\n10.859506 0.000000 0.000000\n0.000000 16.021865 0.000000\n-4.577017 0.000000 10.581090\nFe H C N Cl\n4 64 16 8 20\ndirect\n0.235170 0.876168 0.360565 Fe\n0.764830 0.376168 0.139435 Fe\n0.764830 0.123832 0.639435 Fe\n0.235170 0.623832 0.860565 Fe\n0.607514 0.724044 0.327748 H\n0.392486 0.224044 0.172252 H\n0.392486 0.275956 0.672252 H\n0.607514 0.775956 0.827748 H\n0.607586 0.779033 0.201473 H\n0.392414 0.279033 0.298527 H\n0.392414 0.220967 0.798527 H\n0.607586 0.720967 0.701473 H\n0.647826 0.095523 0.042103 H\n0.352174 0.595523 0.457897 H\n0.352174 0.904477 0.957897 H\n0.647826 0.404477 0.542103 H\n0.680789 0.993177 0.058729 H\n0.319211 0.493177 0.441271 H\n0.319211 0.006823 0.941271 H\n0.680789 0.506823 0.558729 H\n0.835271 0.819749 0.315682 H\n0.164729 0.319749 0.184318 H\n0.164729 0.180251 0.684318 H\n0.835271 0.680251 0.815682 H\n0.729768 0.850061 0.395679 H\n0.270232 0.350061 0.104321 H\n0.270232 0.149939 0.604321 H\n0.729768 0.649939 0.895679 H\n0.836931 0.760431 0.448659 H\n0.163069 0.260431 0.051341 H\n0.163069 0.239569 0.551341 H\n0.836931 0.739569 0.948659 H\n0.778772 0.633072 0.318176 H\n0.221228 0.133072 0.181824 H\n0.221228 0.366928 0.681824 H\n0.778772 0.866928 0.818176 H\n0.628243 0.631577 0.176942 H\n0.371757 0.131577 0.323058 H\n0.371757 0.368423 0.823058 H\n0.628243 0.868423 0.676942 H\n0.771367 0.689418 0.180656 H\n0.228633 0.189418 0.319344 H\n0.228633 0.310582 0.819344 H\n0.771367 0.810582 0.680656 H\n0.785186 0.121259 0.262083 H\n0.214814 0.621259 0.237917 H\n0.214814 0.878741 0.737917 H\n0.785186 0.378741 0.762083 H\n0.651605 0.048667 0.237332 H\n0.348395 0.548667 0.262668 H\n0.348395 0.951333 0.762668 H\n0.651605 0.451333 0.737332 H\n0.820434 0.011776 0.280085 H\n0.179566 0.511776 0.219915 H\n0.179566 0.988224 0.719915 H\n0.820434 0.488224 0.780085 H\n0.915720 0.015346 0.114777 H\n0.084280 0.515346 0.385223 H\n0.084280 0.984654 0.885223 H\n0.915720 0.484654 0.614777 H\n0.817853 0.063968 0.965233 H\n0.182147 0.563968 0.534767 H\n0.182147 0.936032 0.034767 H\n0.817853 0.436032 0.465233 H\n0.888155 0.125976 0.105164 H\n0.111845 0.625976 0.394836 H\n0.111845 0.874024 0.894836 H\n0.888155 0.374024 0.605164 H\n0.775304 0.797656 0.366553 C\n0.224696 0.297656 0.133447 C\n0.224696 0.202344 0.633447 C\n0.775304 0.702344 0.866553 C\n0.714808 0.668830 0.235490 C\n0.285192 0.168830 0.264510 C\n0.285192 0.331170 0.764510 C\n0.714808 0.831170 0.735490 C\n0.746469 0.059010 0.227787 C\n0.253531 0.559010 0.272213 C\n0.253531 0.940990 0.772213 C\n0.746469 0.440990 0.727787 C\n0.844747 0.065288 0.067108 C\n0.155253 0.565288 0.432892 C\n0.155253 0.934712 0.932892 C\n0.844747 0.434712 0.567108 C\n0.665502 0.743865 0.280015 N\n0.334498 0.243865 0.219985 N\n0.334498 0.256135 0.719985 N\n0.665502 0.756135 0.780015 N\n0.721608 0.052538 0.091649 N\n0.278392 0.552538 0.408351 N\n0.278392 0.947462 0.908351 N\n0.721608 0.447462 0.591649 N\n0.158800 0.992429 0.410976 Cl\n0.841200 0.492429 0.089024 Cl\n0.841200 0.007571 0.589024 Cl\n0.158800 0.507571 0.910976 Cl\n0.307734 0.790801 0.523661 Cl\n0.692266 0.290801 0.976339 Cl\n0.692266 0.209199 0.476339 Cl\n0.307734 0.709199 0.023661 Cl\n0.066228 0.817036 0.203737 Cl\n0.933772 0.317036 0.296263 Cl\n0.933772 0.182964 0.796263 Cl\n0.066228 0.682964 0.703737 Cl\n0.399012 0.905419 0.299327 Cl\n0.600988 0.405419 0.200673 Cl\n0.600988 0.094581 0.700673 Cl\n0.399012 0.594581 0.799327 Cl\n0.600227 0.866335 0.014253 Cl\n0.399773 0.366335 0.485747 Cl\n0.399773 0.133665 0.985747 Cl\n0.600227 0.633665 0.514253 Cl\n",
"nsites": 112,
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],
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"volume_molar": 9.898888348192537,
"formula_full": "Fe4 H64 C16 N8 Cl20",
"formula_reduced": "FeH16C4N2Cl5",
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"energy": -563.2355511,
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"spacegroup": 14
},
{
"id": "mp-1277121",
"created_at": "2022-09-04T14:41:46.563682Z",
"structure_string": "Sr6 Cr4 O16\n1.0\n-2.208860 -4.758101 2.111995\n5.224463 -0.018909 5.412855\n-3.089917 4.737304 7.529852\nSr Cr O\n6 4 16\ndirect\n0.000990 0.000686 0.999001 Sr\n0.497974 0.499074 0.501274 Sr\n0.000530 0.596361 0.796176 Sr\n0.499650 0.092393 0.298094 Sr\n0.000296 0.407705 0.201843 Sr\n0.499498 0.903524 0.703911 Sr\n0.500651 0.687465 0.094533 Cr\n0.999204 0.812523 0.405518 Cr\n0.998837 0.189233 0.593847 Cr\n0.501012 0.310557 0.906292 Cr\n0.005284 0.639365 0.327691 O\n0.498215 0.149874 0.815927 O\n0.003225 0.350276 0.683869 O\n0.495783 0.861324 0.171633 O\n0.249256 0.786193 0.517065 O\n0.747893 0.286086 0.018967 O\n0.747971 0.789705 0.515412 O\n0.253688 0.283674 0.020676 O\n0.995390 0.035951 0.269145 O\n0.503133 0.534488 0.768276 O\n0.996722 0.965255 0.731836 O\n0.504247 0.463977 0.230777 O\n0.752150 0.213908 0.481047 O\n0.250396 0.713614 0.983185 O\n0.245994 0.216501 0.479282 O\n0.752011 0.710288 0.984725 O\n",
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{
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