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{
"id": "mp-766473",
"created_at": "2022-09-04T14:45:54.675822Z",
"structure_string": "Ni1 H36 C12 S6 I4 O6\n1.0\n7.617045 -6.034564 0.000000\n7.617045 6.034564 0.000000\n2.836193 0.000000 9.294695\nNi H C S I O\n1 36 12 6 4 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.955723 0.197217 0.406078 H\n0.828756 0.109264 0.543364 H\n0.937831 0.299503 0.672407 H\n0.615716 0.117651 0.339752 H\n0.593922 0.044277 0.802783 H\n0.764180 0.253201 0.406580 H\n0.964136 0.479387 0.660400 H\n0.890736 0.456636 0.171244 H\n0.700497 0.327593 0.062169 H\n0.593420 0.235820 0.746799 H\n0.339600 0.035864 0.520613 H\n0.456636 0.171244 0.890736 H\n0.660248 0.384284 0.882349 H\n0.327593 0.062169 0.700497 H\n0.882349 0.660248 0.384284 H\n0.802783 0.593922 0.044277 H\n0.520613 0.339600 0.035864 H\n0.746799 0.593420 0.235820 H\n0.253201 0.406580 0.764180 H\n0.479387 0.660400 0.964136 H\n0.197217 0.406078 0.955723 H\n0.117651 0.339752 0.615716 H\n0.672407 0.937831 0.299503 H\n0.339752 0.615716 0.117651 H\n0.543364 0.828756 0.109264 H\n0.660400 0.964136 0.479387 H\n0.406580 0.764180 0.253201 H\n0.299503 0.672407 0.937831 H\n0.109264 0.543364 0.828756 H\n0.035864 0.520613 0.339600 H\n0.235820 0.746799 0.593420 H\n0.406078 0.955723 0.197217 H\n0.384284 0.882349 0.660248 H\n0.062169 0.700497 0.327593 H\n0.171244 0.890736 0.456636 H\n0.044277 0.802783 0.593922 H\n0.851498 0.162612 0.430409 C\n0.683369 0.011567 0.364704 C\n0.569591 0.148502 0.837388 C\n0.988433 0.635296 0.316631 C\n0.635296 0.316631 0.988433 C\n0.837388 0.569591 0.148502 C\n0.162612 0.430409 0.851498 C\n0.364704 0.683369 0.011567 C\n0.011567 0.364704 0.683369 C\n0.430409 0.851498 0.162612 C\n0.316631 0.988433 0.635296 C\n0.148502 0.837388 0.569591 C\n0.868195 0.031217 0.321335 S\n0.678665 0.131805 0.968783 S\n0.968783 0.678665 0.131805 S\n0.031217 0.321335 0.868195 S\n0.321335 0.868195 0.031217 S\n0.131805 0.968783 0.678665 S\n0.572412 0.572412 0.572412 I\n0.427588 0.427588 0.427588 I\n0.262540 0.262540 0.262540 I\n0.737460 0.737460 0.737460 I\n0.892345 0.113569 0.165982 O\n0.834018 0.107655 0.886431 O\n0.886431 0.834018 0.107655 O\n0.113569 0.165982 0.892345 O\n0.165982 0.892345 0.113569 O\n0.107655 0.886431 0.834018 O\n",
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],
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"density_atomic": 0.07607041732874102,
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"formula_full": "Ni1 H36 C12 S6 I4 O6",
"formula_reduced": "NiH36C12S6(I2O3)2",
"formula_anonymous": "AB4C6D6E12F36",
"energy": -321.88951273000004,
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"band_gap": 1.871,
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"updated_at": "2021-11-28T01:37:10.063000Z",
"spacegroup": 148
},
{
"id": "mp-766001",
"created_at": "2022-09-04T14:45:54.157084Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.883578 0.000000 0.000000\n-0.163712 7.477667 0.000000\n-0.120751 -3.512390 6.866526\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.841680 0.411618 0.228592 Li\n0.158320 0.588382 0.771408 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.746210 0.251832 0.748122 Cr\n0.253790 0.748168 0.251878 Cr\n0.899451 0.783173 0.542399 P\n0.603329 0.718450 0.963303 P\n0.396671 0.281550 0.036697 P\n0.100549 0.216827 0.457601 P\n0.752551 0.887303 0.973622 O\n0.788483 0.965522 0.570237 O\n0.723898 0.538264 0.937088 O\n0.995138 0.319745 0.652162 O\n0.750434 0.607615 0.518734 O\n0.460456 0.663364 0.784992 O\n0.962139 0.182227 0.282625 O\n0.505232 0.188250 0.847423 O\n0.494768 0.811750 0.152577 O\n0.037861 0.817773 0.717375 O\n0.539544 0.336636 0.215008 O\n0.249566 0.392385 0.481266 O\n0.004862 0.680255 0.347838 O\n0.276102 0.461736 0.062912 O\n0.211517 0.034478 0.429763 O\n0.247449 0.112697 0.026378 O\n0.896512 0.224038 0.960157 F\n0.399365 0.717446 0.457387 F\n0.600635 0.282554 0.542613 F\n0.103488 0.775962 0.039843 F\n",
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],
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
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"energy": -231.50964409,
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"updated_at": "2021-11-28T01:37:09.690000Z",
"spacegroup": 2
},
{
"id": "mp-1224700",
"created_at": "2022-09-04T14:45:37.483009Z",
"structure_string": "Hg6 Sb6 H12 C4 Se16 N2\n1.0\n0.000000 8.125542 5.649762\n0.000000 -8.125542 5.649762\n11.960380 0.000000 0.000000\nHg Sb H C Se N\n6 6 12 4 16 2\ndirect\n0.929821 0.929821 0.000000 Hg\n0.429821 0.429821 0.000000 Hg\n0.308347 0.060143 0.822779 Hg\n0.060143 0.308347 0.177221 Hg\n0.808347 0.560143 0.177221 Hg\n0.560143 0.808347 0.822779 Hg\n0.923615 0.896512 0.663560 Sb\n0.896512 0.923615 0.336440 Sb\n0.423615 0.396512 0.336440 Sb\n0.396512 0.423615 0.663560 Sb\n0.193808 0.693808 0.016327 Sb\n0.693808 0.193808 0.983673 Sb\n0.931681 0.539550 0.638032 H\n0.539550 0.931681 0.361968 H\n0.431681 0.039550 0.361968 H\n0.039550 0.431681 0.638032 H\n0.724840 0.224840 0.475079 H\n0.224840 0.724840 0.524921 H\n0.933995 0.433995 0.760769 H\n0.433995 0.933995 0.239231 H\n0.919051 0.311071 0.471702 H\n0.311071 0.919051 0.528298 H\n0.419051 0.811071 0.528298 H\n0.811071 0.419051 0.471702 H\n0.934099 0.434099 0.669271 C\n0.434099 0.934099 0.330729 C\n0.815877 0.315877 0.506364 C\n0.315877 0.815877 0.493636 C\n0.063840 0.063840 0.500000 Se\n0.563840 0.563840 0.500000 Se\n0.045495 0.094439 0.817063 Se\n0.094439 0.045495 0.182937 Se\n0.545495 0.594439 0.182937 Se\n0.594439 0.545495 0.817063 Se\n0.460050 0.193328 0.643823 Se\n0.193328 0.460050 0.356177 Se\n0.960050 0.693328 0.356177 Se\n0.693328 0.960050 0.643823 Se\n0.273668 0.773668 0.810968 Se\n0.773668 0.273668 0.189032 Se\n0.423404 0.155306 0.028960 Se\n0.155306 0.423404 0.971040 Se\n0.923404 0.655306 0.971040 Se\n0.655306 0.923404 0.028960 Se\n0.817561 0.317561 0.624511 N\n0.317561 0.817561 0.375489 N\n",
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],
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"volume": 1098.1393814380156,
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"formula_full": "Hg6 Sb6 H12 C4 Se16 N2",
"formula_reduced": "Hg3Sb3H6C2Se8N",
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"energy": -187.6911257,
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"spacegroup": 39
},
{
"id": "mp-1201870",
"created_at": "2022-09-04T14:45:57.712565Z",
"structure_string": "Be2 H96 C40 I12 N16 O8\n1.0\n-9.189447 -6.088693 3.836609\n9.189447 -6.088693 -3.836609\n9.531663 6.088693 15.997010\nBe H C I N O\n2 96 40 12 16 8\ndirect\n0.756010 0.006010 0.750000 Be\n0.243990 0.993990 0.250000 Be\n0.726878 0.771642 0.692629 H\n0.579013 0.034249 0.807371 H\n0.273122 0.228358 0.307371 H\n0.420987 0.965751 0.192629 H\n0.648552 0.669269 0.750142 H\n0.419128 0.898410 0.749858 H\n0.351448 0.330731 0.249858 H\n0.580872 0.101590 0.250142 H\n0.629481 0.597156 0.662725 H\n0.434431 0.966756 0.837275 H\n0.370519 0.402844 0.337275 H\n0.565569 0.033244 0.162725 H\n0.302243 0.591101 0.643810 H\n0.447290 0.658433 0.856190 H\n0.697757 0.408899 0.356190 H\n0.552710 0.341567 0.143810 H\n0.362915 0.493466 0.608304 H\n0.385161 0.754610 0.891696 H\n0.637085 0.506534 0.391696 H\n0.614839 0.245390 0.108304 H\n0.402954 0.535100 0.703803 H\n0.331297 0.699151 0.796197 H\n0.597046 0.464900 0.296197 H\n0.668703 0.300849 0.203803 H\n0.356256 0.618486 0.528048 H\n0.590438 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0.306792 H\n0.231876 0.499867 0.193208 H\n0.057272 0.992168 0.830914 H\n0.661255 0.226359 0.669086 H\n0.942728 0.007832 0.169086 H\n0.338745 0.773641 0.330914 H\n0.073916 0.873666 0.778385 H\n0.595282 0.295531 0.721615 H\n0.926084 0.126334 0.221615 H\n0.404718 0.704469 0.278385 H\n0.221975 0.024370 0.828645 H\n0.695725 0.393330 0.671355 H\n0.778025 0.975630 0.171355 H\n0.304275 0.606670 0.328645 H\n0.208940 0.280405 0.715647 H\n0.064758 0.493293 0.784353 H\n0.791060 0.719595 0.284353 H\n0.935242 0.506707 0.215647 H\n0.147942 0.252451 0.618590 H\n0.133861 0.529352 0.881410 H\n0.852058 0.747549 0.381410 H\n0.866139 0.470648 0.118590 H\n0.109477 0.351316 0.670598 H\n0.180717 0.438879 0.829402 H\n0.890523 0.648684 0.329402 H\n0.819283 0.561121 0.170598 H\n0.783669 0.055436 0.617135 H\n0.938301 0.166535 0.882865 H\n0.216331 0.944564 0.382865 H\n0.061699 0.833465 0.117135 H\n0.864164 0.232021 0.637425 H\n0.094596 0.226738 0.862575 H\n0.135836 0.767979 0.362575 H\n0.905404 0.773262 0.137425 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N\n0.902667 0.956874 0.264061 N\n0.192813 0.638606 0.235939 N\n0.996356 0.151904 0.667616 N\n0.984287 0.328740 0.832384 N\n0.003644 0.848096 0.332384 N\n0.015713 0.671260 0.167616 N\n0.621907 0.919369 0.677086 O\n0.742283 0.944821 0.822914 O\n0.378093 0.080631 0.322914 O\n0.257717 0.055179 0.177086 O\n0.888578 0.007002 0.735486 O\n0.771516 0.153092 0.764514 O\n0.111422 0.992998 0.264514 O\n0.228484 0.846908 0.235486 O\n",
"nsites": 174,
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},
{
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