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{
"id": "mp-685698",
"created_at": "2022-09-04T14:43:47.988224Z",
"structure_string": "Re32 Pb32 O108\n1.0\n6.483094 -0.000015 3.743017\n2.161012 6.112275 3.743026\n0.011335 0.008101 59.868646\nRe Pb O\n32 32 108\ndirect\n0.500628 0.500606 0.999765 Re\n0.500253 0.500224 0.062459 Re\n0.499723 0.499725 0.125101 Re\n0.499487 0.000098 0.187616 Re\n0.500224 0.999876 0.062459 Re\n0.999855 0.500215 0.062461 Re\n0.499475 0.499468 0.187618 Re\n0.500231 -0.000098 0.312456 Re\n0.500076 0.500032 0.249982 Re\n0.000102 0.499476 0.187619 Re\n0.500211 0.500229 0.312457 Re\n0.500000 0.500027 0.374994 Re\n-0.000094 0.500225 0.312455 Re\n0.498448 0.498433 0.437989 Re\n0.498452 0.999208 0.437989 Re\n0.499776 -0.000540 0.562622 Re\n0.499380 0.499369 0.500231 Re\n0.999191 0.498452 0.437990 Re\n0.499785 0.499778 0.562622 Re\n0.500058 0.500057 0.624981 Re\n-0.000544 0.499778 0.562622 Re\n0.500097 0.500107 0.687494 Re\n0.499887 -0.000055 0.812532 Re\n0.499836 0.499872 0.750052 Re\n0.500098 -0.000143 0.687491 Re\n-0.000140 0.500095 0.687493 Re\n0.499893 0.499913 0.812530 Re\n0.500382 0.500353 0.874861 Re\n0.501436 0.000848 0.937036 Re\n-0.000042 0.499897 0.812531 Re\n0.501410 0.501419 0.937041 Re\n0.000843 0.501427 0.937040 Re\n0.001097 0.001115 0.000305 Pb\n0.001112 0.495363 0.000303 Pb\n0.495335 0.001123 0.000305 Pb\n0.001985 0.002015 0.125309 Pb\n0.001566 0.001634 0.061899 Pb\n0.493505 0.002024 0.125307 Pb\n0.002169 0.002124 0.250231 Pb\n0.493875 0.002139 0.250229 Pb\n0.002315 0.002336 0.186625 Pb\n0.002000 0.493515 0.125308 Pb\n0.006336 0.006355 0.435124 Pb\n0.494995 -0.000155 0.375662 Pb\n-0.002424 -0.002420 0.500546 Pb\n0.002121 0.002129 0.311699 Pb\n0.002148 0.493903 0.250228 Pb\n0.998539 0.998558 0.563047 Pb\n-0.002400 0.500460 0.500548 Pb\n-0.000164 -0.000146 0.375666 Pb\n0.500450 -0.002397 0.500549 Pb\n-0.000157 0.495001 0.375663 Pb\n0.499749 0.000115 0.624997 Pb\n0.000674 0.000558 0.812269 Pb\n0.000172 0.000148 0.624996 Pb\n0.500238 0.999755 0.750052 Pb\n0.001662 0.001668 0.874404 Pb\n0.000142 0.499765 0.624994 Pb\n0.999830 0.999485 0.750033 Pb\n0.501428 0.001662 0.874401 Pb\n0.999690 0.500351 0.750033 Pb\n0.999892 0.999734 0.687584 Pb\n0.001684 0.501462 0.874401 Pb\n0.001068 0.001072 0.937100 Pb\n0.183730 0.566787 0.022837 O\n0.183172 0.183176 0.070738 O\n0.566772 0.183732 0.022838 O\n0.183167 0.567751 0.070739 O\n0.566785 0.566776 0.022838 O\n0.567750 0.183173 0.070738 O\n0.433676 0.433675 0.102022 O\n0.433800 0.813893 0.054802 O\n0.183244 0.183242 0.195844 O\n0.181728 0.567839 0.147824 O\n0.813893 0.433782 0.054803 O\n0.433678 0.816477 0.102021 O\n0.183243 0.566775 0.195842 O\n0.567848 0.181730 0.147822 O\n0.816481 0.433670 0.102023 O\n0.813888 0.813897 0.054803 O\n0.566792 0.183223 0.195845 O\n0.567849 0.567834 0.147823 O\n0.435669 0.435685 0.226808 O\n0.182577 0.182569 0.320856 O\n0.434715 0.815883 0.179191 O\n0.183399 0.566570 0.272934 O\n0.815875 0.434736 0.179190 O\n0.875525 0.875529 0.109175 O\n0.435674 0.814178 0.226809 O\n0.566535 0.183415 0.272938 O\n0.182557 0.568021 0.320858 O\n0.814162 0.435700 0.226804 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O\n0.559138 0.189960 0.898972 O\n0.437212 0.814744 0.851353 O\n0.814734 0.814733 0.804224 O\n0.564064 0.181164 0.946701 O\n0.814744 0.437223 0.851350 O\n0.559142 0.559159 0.898970 O\n0.434449 0.434424 0.976857 O\n0.437758 0.811518 0.929900 O\n0.811537 0.437732 0.929899 O\n0.873731 0.873727 0.859853 O\n0.434454 0.816253 0.976855 O\n0.816263 0.434436 0.976857 O\n0.811527 0.811529 0.929899 O\n0.857087 0.857100 0.991091 O\n",
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"elements": [
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"Pb",
"O"
],
"chemical_system": "O-Pb-Re",
"density": 10.022737575764747,
"density_atomic": 0.07251284112380976,
"volume": 2371.993668077686,
"volume_molar": 8.304930087786364,
"formula_full": "Re32 Pb32 O108",
"formula_reduced": "Re8Pb8O27",
"formula_anonymous": "A8B8C27",
"energy": -1351.91570083,
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"band_gap": 0.0,
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"total_magnetization": 42.4287226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
},
{
"id": "mp-1180044",
"created_at": "2022-09-04T14:43:07.654009Z",
"structure_string": "P2 H48 W24 C12 N6 O80\n1.0\n8.559697 4.941943 8.751033\n-8.559697 4.941943 8.751033\n0.000000 -9.883886 8.751033\nP H W C N O\n2 48 24 12 6 80\ndirect\n0.734117 0.734117 0.734117 P\n0.265883 0.265883 0.265883 P\n0.872283 0.255835 0.872222 H\n0.255835 0.872222 0.872283 H\n0.872222 0.872283 0.255835 H\n0.127717 0.744165 0.127778 H\n0.744165 0.127778 0.127717 H\n0.127778 0.127717 0.744165 H\n0.786520 0.159381 0.891638 H\n0.159381 0.891638 0.786520 H\n0.891638 0.786520 0.159381 H\n0.786499 0.891631 0.159357 H\n0.891631 0.159357 0.786499 H\n0.159357 0.786499 0.891631 H\n0.213480 0.840619 0.108362 H\n0.840619 0.108362 0.213480 H\n0.108362 0.213480 0.840619 H\n0.213501 0.108369 0.840643 H\n0.108369 0.840643 0.213501 H\n0.840643 0.213501 0.108369 H\n0.658414 0.284309 0.658460 H\n0.284309 0.658460 0.658414 H\n0.658460 0.658414 0.284309 H\n0.341586 0.715691 0.341540 H\n0.715691 0.341540 0.341586 H\n0.341540 0.341586 0.715691 H\n0.655334 0.177004 0.760391 H\n0.177004 0.760391 0.655334 H\n0.760391 0.655334 0.177004 H\n0.655304 0.760386 0.177033 H\n0.760386 0.177033 0.655304 H\n0.177033 0.655304 0.760386 H\n0.344666 0.822996 0.239609 H\n0.822996 0.239609 0.344666 H\n0.239609 0.344666 0.822996 H\n0.344696 0.239614 0.822967 H\n0.239614 0.822967 0.344696 H\n0.822967 0.344696 0.239614 H\n0.712605 0.325733 0.809256 H\n0.325733 0.809256 0.712605 H\n0.809256 0.712605 0.325733 H\n0.712599 0.809259 0.325739 H\n0.809259 0.325739 0.712599 H\n0.325739 0.712599 0.809259 H\n0.287395 0.674267 0.190744 H\n0.674267 0.190744 0.287395 H\n0.190744 0.287395 0.674267 H\n0.287401 0.190741 0.674261 H\n0.190741 0.674261 0.287401 H\n0.674261 0.287401 0.190741 H\n0.916999 0.697551 0.917005 W\n0.697551 0.917005 0.916999 W\n0.917005 0.916999 0.697551 W\n0.083001 0.302449 0.082995 W\n0.302449 0.082995 0.083001 W\n0.082995 0.083001 0.302449 W\n0.741120 0.521053 0.946302 W\n0.521053 0.946302 0.741120 W\n0.946302 0.741120 0.521053 W\n0.741132 0.946291 0.521052 W\n0.946291 0.521052 0.741132 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O\n0.278312 0.579060 0.952821 O\n0.579060 0.952821 0.278312 O\n0.952821 0.278312 0.579060 O\n0.278303 0.952833 0.579061 O\n0.952833 0.579061 0.278303 O\n0.579061 0.278303 0.952833 O\n0.462926 0.462939 0.788597 O\n0.462939 0.788597 0.462926 O\n0.788597 0.462926 0.462939 O\n0.537074 0.537061 0.211403 O\n0.537061 0.211403 0.537074 O\n0.211403 0.537074 0.537061 O\n",
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"W",
"C",
"N",
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"density": 4.508619562071588,
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"volume_molar": 7.776589077064718,
"formula_full": "P2 H48 W24 C12 N6 O80",
"formula_reduced": "PH24W12C6N3O40",
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"energy": -1294.24681122,
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"updated_at": "2021-11-28T01:36:04.387000Z",
"spacegroup": 166
},
{
"id": "mp-1196075",
"created_at": "2022-09-04T14:39:45.855002Z",
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{
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0.355987 H\n0.481382 0.866376 0.780392 H\n0.981382 0.133624 0.719608 H\n0.518618 0.133624 0.219608 H\n0.018618 0.866376 0.280392 H\n0.382950 0.951613 0.823747 H\n0.882950 0.048387 0.676253 H\n0.617050 0.048387 0.176253 H\n0.117050 0.951613 0.323747 H\n0.378016 0.946195 0.673591 H\n0.878016 0.053805 0.826409 H\n0.621984 0.053805 0.326409 H\n0.121984 0.946195 0.173591 H\n0.189793 0.940302 0.660564 H\n0.689793 0.059698 0.839436 H\n0.810207 0.059698 0.339436 H\n0.310207 0.940302 0.160564 H\n0.261179 0.024065 0.713898 H\n0.761179 0.975935 0.786102 H\n0.738821 0.975935 0.286102 H\n0.238821 0.024065 0.213898 H\n0.356706 0.578396 0.663689 H\n0.856706 0.421604 0.836311 H\n0.643294 0.421604 0.336311 H\n0.143294 0.578396 0.163689 H\n0.173663 0.563403 0.687182 H\n0.673663 0.436597 0.812818 H\n0.826337 0.436597 0.312818 H\n0.326337 0.563403 0.187182 H\n0.304679 0.503825 0.747700 H\n0.804679 0.496175 0.752300 H\n0.695321 0.496175 0.252300 H\n0.195321 0.503825 0.247700 H\n0.192926 0.492390 0.556810 H\n0.692926 0.507610 0.943190 H\n0.807074 0.507610 0.443190 H\n0.307074 0.492390 0.056810 H\n0.376370 0.516393 0.569990 H\n0.876370 0.483607 0.930010 H\n0.623630 0.483607 0.430010 H\n0.123630 0.516393 0.069990 H\n0.319313 0.391387 0.562037 H\n0.819313 0.608613 0.937963 H\n0.680687 0.608613 0.437963 H\n0.180687 0.391387 0.062037 H\n0.048625 0.439356 0.673835 H\n0.548625 0.560644 0.826165 H\n0.951375 0.560644 0.326165 H\n0.451375 0.439356 0.173835 H\n0.109907 0.335807 0.635388 H\n0.609907 0.664193 0.864612 H\n0.890093 0.664193 0.364612 H\n0.390093 0.335807 0.135388 H\n0.135535 0.332715 0.727940 H\n0.635535 0.667285 0.772060 H\n0.864465 0.667285 0.272060 H\n0.364465 0.332715 0.227940 H\n0.487087 0.398030 0.677684 H\n0.987087 0.601970 0.822316 H\n0.512913 0.601970 0.322316 H\n0.012913 0.398030 0.177684 H\n0.368257 0.345295 0.748796 H\n0.868257 0.654705 0.751204 H\n0.631743 0.654705 0.251204 H\n0.131743 0.345295 0.248796 H\n0.374674 0.292310 0.670047 H\n0.874674 0.707690 0.829953 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C\n0.115344 0.361519 0.191831 C\n0.262276 0.868130 0.760995 N\n0.762276 0.131870 0.739005 N\n0.737724 0.131870 0.239005 N\n0.237724 0.868130 0.260995 N\n0.270599 0.433373 0.659939 N\n0.770599 0.566627 0.840061 N\n0.729401 0.566627 0.340061 N\n0.229401 0.433373 0.159939 N\n0.268880 0.668774 0.430627 N\n0.768880 0.331226 0.069373 N\n0.731120 0.331226 0.569373 N\n0.231120 0.668774 0.930627 N\n",
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"elements": [
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"density": 2.0884126763858037,
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"volume_molar": 8.599111954959715,
"formula_full": "Rb4 As28 H96 C32 N12",
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"updated_at": "2021-11-28T01:37:17.690000Z",
"spacegroup": 14
},
{
"id": "mp-738597",
"created_at": "2022-09-04T14:47:56.379607Z",
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],
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"formula_reduced": "H24RuC7S3NCl3O4",
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"energy": -884.01117489,
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"updated_at": "2021-11-28T01:38:17.299000Z",
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},
{
"id": "mp-686128",
"created_at": "2022-09-04T14:45:13.400265Z",
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"updated_at": "2021-11-28T01:36:58.985000Z",
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:37:24.274000Z",
"spacegroup": 14
},
{
"id": "mp-1221694",
"created_at": "2022-09-04T14:48:16.532386Z",
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O\n0.403836 0.263130 0.333054 O\n0.904276 0.735679 0.332614 O\n0.403836 0.763130 0.166946 O\n0.095724 0.764321 0.832614 O\n0.596164 0.736870 0.666946 O\n0.422395 0.092958 0.957310 O\n0.924162 0.407599 0.542509 O\n0.577605 0.407042 0.457310 O\n0.075838 0.092401 0.042509 O\n0.577605 0.907042 0.042690 O\n0.075838 0.592401 0.457491 O\n0.422395 0.592958 0.542690 O\n0.924162 0.907599 0.957491 O\n",
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],
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"formula_full": "Na4 Sr24 H68 Pd8 O68",
"formula_reduced": "NaSr6H17Pd2O17",
"formula_anonymous": "AB2C6D17E17",
"energy": -969.43053964,
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"total_magnetization": 2.27e-05,
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"updated_at": "2021-11-28T01:38:54.805000Z",
"spacegroup": 14
}
]
}