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{
"id": "mp-1212771",
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"structure_string": "La2 H46 C8 N12 Cl8 O20\n1.0\n0.000203 -6.901308 0.000092\n-8.868127 3.450862 -0.000247\n-0.000399 0.000329 -16.964309\nLa H C N Cl O\n2 46 8 12 8 20\ndirect\n0.733745 0.000010 0.852146 La\n0.266278 0.999991 0.352156 La\n0.805158 0.647905 0.548710 H\n0.194831 0.352059 0.048702 H\n0.842761 0.647920 0.048707 H\n0.157239 0.352080 0.548702 H\n0.531802 0.407427 0.753339 H\n0.468203 0.592581 0.253333 H\n0.875597 0.407406 0.253363 H\n0.124396 0.592603 0.753339 H\n0.246800 0.201991 0.629200 H\n0.753202 0.798014 0.129188 H\n0.955119 0.201978 0.129182 H\n0.044867 0.798034 0.629189 H\n0.614888 0.458242 0.877453 H\n0.385121 0.541750 0.377444 H\n0.843348 0.458262 0.377455 H\n0.156658 0.541751 0.877450 H\n0.866629 0.908253 0.486703 H\n0.133294 0.091761 0.986701 H\n0.041507 0.908213 0.986669 H\n0.958551 0.091799 0.486677 H\n0.848152 0.803234 0.676071 H\n0.151843 0.196758 0.176065 H\n0.955119 0.803223 0.176084 H\n0.044894 0.196793 0.676090 H\n0.725408 0.470389 0.003617 H\n0.274592 0.529600 0.503606 H\n0.744976 0.470384 0.503610 H\n0.255014 0.529588 0.003604 H\n0.527764 0.550702 0.689070 H\n0.472232 0.449313 0.189066 H\n0.022946 0.550686 0.189067 H\n0.977049 0.449334 0.689064 H\n0.216453 0.087478 0.819097 H\n0.783579 0.912510 0.319099 H\n0.871065 0.087428 0.319081 H\n0.128968 0.912571 0.819086 H\n0.449074 0.089482 0.527060 H\n0.550914 0.910514 0.027069 H\n0.640398 0.089452 0.027062 H\n0.359574 0.910535 0.527060 H\n0.505154 0.909831 0.686921 H\n0.494821 0.090178 0.186925 H\n0.404672 0.909858 0.186933 H\n0.595296 0.090137 0.686924 H\n0.909786 0.000060 0.569153 H\n0.090194 0.999904 0.069148 H\n0.648123 0.626549 0.796357 C\n0.351876 0.373440 0.296351 C\n0.978442 0.626552 0.296349 C\n0.021572 0.373475 0.796351 C\n0.770562 0.660901 0.934589 C\n0.229441 0.339087 0.434581 C\n0.890357 0.660913 0.434587 C\n0.109639 0.339059 0.934575 C\n0.668285 0.574927 0.871084 N\n0.331718 0.425070 0.371087 N\n0.906637 0.574934 0.371087 N\n0.093371 0.425076 0.871076 N\n0.790607 0.585135 0.998268 N\n0.209394 0.414874 0.498265 N\n0.794506 0.585124 0.498268 N\n0.205499 0.414865 0.998265 N\n0.553058 0.517927 0.743825 N\n0.446919 0.482073 0.243826 N\n0.964855 0.517902 0.243826 N\n0.035106 0.482120 0.743816 N\n0.523570 0.224066 0.866763 Cl\n0.476459 0.775918 0.366784 Cl\n0.700516 0.224049 0.366760 Cl\n0.299525 0.775963 0.866767 Cl\n0.589880 0.266920 0.611640 Cl\n0.410127 0.733072 0.111648 Cl\n0.677041 0.266930 0.111616 Cl\n0.322972 0.733073 0.611627 Cl\n0.854447 0.000050 0.514462 O\n0.145550 0.999967 0.014461 O\n0.594702 0.999985 0.716827 O\n0.405244 0.000014 0.216823 O\n0.100795 0.194485 0.622960 O\n0.899212 0.805523 0.122950 O\n0.093613 0.194457 0.122938 O\n0.906379 0.805558 0.622944 O\n0.637682 0.999980 0.996204 O\n0.362294 0.000012 0.496205 O\n0.910822 0.999962 0.306750 O\n0.089202 0.000031 0.806749 O\n0.711730 0.764007 0.777905 O\n0.288273 0.235998 0.277913 O\n0.052291 0.763972 0.277904 O\n0.947706 0.236030 0.777892 O\n0.842093 0.804329 0.932866 O\n0.157931 0.195662 0.432870 O\n0.962245 0.804340 0.432874 O\n0.037803 0.195673 0.932866 O\n",
"nsites": 96,
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"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-La-N-O",
"density": 1.9064004917241166,
"density_atomic": 0.09246485989638266,
"volume": 1038.232255016434,
"volume_molar": 6.512896647167898,
"formula_full": "La2 H46 C8 N12 Cl8 O20",
"formula_reduced": "LaH23C4N6(Cl2O5)2",
"formula_anonymous": "AB4C4D6E10F23",
"energy": -563.3153223200001,
"energy_per_atom": -5.867867940833334,
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"band_gap": 4.2402,
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"updated_at": "2021-11-28T01:35:01.180000Z",
"spacegroup": 36
},
{
"id": "mp-1195917",
"created_at": "2022-09-04T14:44:29.599557Z",
"structure_string": "Na2 B14 H28 C4 N4 O28\n1.0\n7.541253 -0.101739 -0.770854\n-1.876008 8.244941 -0.779237\n0.255413 -0.240231 11.637015\nNa B H C N O\n2 14 28 4 4 28\ndirect\n0.616498 0.803998 0.005634 Na\n0.383502 0.196002 0.994366 Na\n0.293587 0.871748 0.820273 B\n0.706413 0.128252 0.179727 B\n0.216321 0.641675 0.938983 B\n0.783679 0.358325 0.061017 B\n0.985708 0.791210 0.891135 B\n0.014292 0.208790 0.108865 B\n0.346343 0.867483 0.608479 B\n0.653657 0.132517 0.391521 B\n0.552477 0.083960 0.756518 B\n0.447523 0.916040 0.243482 B\n0.886968 0.208572 0.776870 B\n0.113032 0.791428 0.223130 B\n0.681425 0.382571 0.749988 B\n0.318575 0.617429 0.250012 B\n0.154035 0.445571 0.012494 H\n0.845965 0.554429 0.987506 H\n0.372831 0.869721 0.443951 H\n0.627169 0.130279 0.556049 H\n0.081276 0.085952 0.805528 H\n0.918724 0.914048 0.194472 H\n0.718457 0.637102 0.802012 H\n0.281543 0.362898 0.197988 H\n0.986547 0.815313 0.640620 H\n0.013453 0.184687 0.359380 H\n0.810678 0.904493 0.663163 H\n0.189322 0.095507 0.336837 H\n0.783699 0.705480 0.664457 H\n0.216301 0.294519 0.335543 H\n0.798646 0.625394 0.269451 H\n0.201354 0.374606 0.730549 H\n0.762704 0.428614 0.299508 H\n0.237296 0.571386 0.700492 H\n0.596527 0.527396 0.308889 H\n0.403473 0.472604 0.691111 H\n0.637666 0.762366 0.483455 H\n0.362334 0.237634 0.516545 H\n0.854423 0.861340 0.449082 H\n0.145577 0.138660 0.550918 H\n0.966468 0.610523 0.449714 H\n0.033532 0.389477 0.550286 H\n0.761480 0.505601 0.499427 H\n0.238520 0.494399 0.500573 H\n0.783112 0.763964 0.494308 C\n0.216888 0.236036 0.505692 C\n0.818872 0.600049 0.446926 C\n0.181128 0.399951 0.553074 C\n0.846438 0.801633 0.621683 N\n0.153562 0.198367 0.378317 N\n0.739396 0.543436 0.323840 N\n0.260604 0.456564 0.676160 N\n0.338560 0.738701 0.881493 O\n0.661440 0.261299 0.118507 O\n0.045887 0.672758 0.951044 O\n0.954113 0.327242 0.048956 O\n0.121164 0.912219 0.856970 O\n0.878836 0.087781 0.143030 O\n0.262182 0.511783 0.982755 O\n0.737818 0.488217 0.017245 O\n0.806726 0.773508 0.867393 O\n0.193274 0.226492 0.132607 O\n0.244287 0.800415 0.691422 O\n0.755713 0.199585 0.308578 O\n0.494217 0.995622 0.635440 O\n0.505783 0.004378 0.364560 O\n0.441291 0.012745 0.840521 O\n0.558709 0.987255 0.159479 O\n0.293878 0.801243 0.493121 O\n0.706122 0.198757 0.506879 O\n0.747454 0.077604 0.778310 O\n0.252546 0.922396 0.221690 O\n0.860936 0.362825 0.762319 O\n0.139064 0.637175 0.237681 O\n0.537560 0.254866 0.752954 O\n0.462440 0.745134 0.247046 O\n0.065617 0.192482 0.782177 O\n0.934383 0.807518 0.217823 O\n0.648348 0.532256 0.731861 O\n0.351652 0.467744 0.268139 O\n",
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"density": 1.7903679139183801,
"density_atomic": 0.11092312283143747,
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"volume_molar": 5.429112169111439,
"formula_full": "Na2 B14 H28 C4 N4 O28",
"formula_reduced": "NaB7H14C2(NO7)2",
"formula_anonymous": "AB2C2D7E14F14",
"energy": -536.10438517,
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},
{
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"structure_string": "Na1 Li3 Ti2 Fe2 P6 O24\n1.0\n7.895100 -4.237351 0.000000\n7.895100 4.237351 0.000000\n5.620886 0.000000 6.978064\nNa Li Ti Fe P O\n1 3 2 2 6 24\ndirect\n0.495506 0.495506 0.495506 Na\n0.261489 0.922424 0.674611 Li\n0.674611 0.261489 0.922424 Li\n0.922424 0.674611 0.261489 Li\n0.853260 0.853260 0.853260 Ti\n0.142635 0.142635 0.142635 Ti\n0.353937 0.353937 0.353937 Fe\n0.652462 0.652462 0.652462 Fe\n0.248756 0.535888 0.967958 P\n0.042774 0.749671 0.460061 P\n0.460061 0.042774 0.749671 P\n0.535888 0.967958 0.248756 P\n0.967958 0.248756 0.535888 P\n0.749671 0.460061 0.042774 P\n0.469689 0.863088 0.752780 O\n0.752780 0.469689 0.863088 O\n0.194985 0.381751 0.000983 O\n0.115269 0.740488 0.877543 O\n0.266824 0.110190 0.900777 O\n0.863088 0.752780 0.469689 O\n0.993638 0.805126 0.622895 O\n0.458695 0.507997 0.823047 O\n0.201398 0.550927 0.479991 O\n0.622895 0.993638 0.805126 O\n0.110190 0.900777 0.266824 O\n0.479991 0.201398 0.550927 O\n0.507997 0.823047 0.458695 O\n0.877543 0.115269 0.740488 O\n0.381751 0.000983 0.194985 O\n0.823047 0.458695 0.507997 O\n0.550927 0.479991 0.201398 O\n0.000983 0.194985 0.381751 O\n0.162456 0.213358 0.528059 O\n0.740488 0.877543 0.115269 O\n0.900777 0.266824 0.110190 O\n0.805126 0.622895 0.993638 O\n0.213358 0.528059 0.162456 O\n0.528059 0.162456 0.213358 O\n",
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"formula_full": "Na1 Li3 Ti2 Fe2 P6 O24",
"formula_reduced": "NaLi3Ti2Fe2(PO4)6",
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},
{
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"structure_string": "Mn2 H36 C8 N16 Cl8 O8\n1.0\n11.508285 0.000000 0.000000\n0.000000 6.419083 0.000000\n0.000000 3.686267 11.385523\nMn H C N Cl O\n2 36 8 16 8 8\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.785759 0.206021 0.500813 H\n0.714241 0.206021 0.000813 H\n0.214241 0.793979 0.499187 H\n0.285759 0.793979 0.999187 H\n0.888206 0.365333 0.504088 H\n0.611794 0.365333 0.004088 H\n0.111794 0.634667 0.495912 H\n0.388206 0.634667 0.995912 H\n0.712071 0.205794 0.791743 H\n0.787929 0.205794 0.291743 H\n0.287929 0.794206 0.208257 H\n0.212071 0.794206 0.708257 H\n0.824334 0.182914 0.696267 H\n0.675666 0.182914 0.196267 H\n0.175666 0.817086 0.303733 H\n0.324334 0.817086 0.803733 H\n0.006240 0.166880 0.744844 H\n0.493760 0.166880 0.244844 H\n0.993760 0.833120 0.255156 H\n0.506240 0.833120 0.755156 H\n0.266699 0.263002 0.862782 H\n0.233301 0.263002 0.362782 H\n0.733301 0.736998 0.137218 H\n0.766699 0.736998 0.637218 H\n0.193379 0.222975 0.741463 H\n0.306621 0.222975 0.241463 H\n0.806621 0.777025 0.258537 H\n0.693379 0.777025 0.758537 H\n0.157229 0.313990 0.017218 H\n0.342771 0.313990 0.517218 H\n0.842771 0.686010 0.982782 H\n0.657229 0.686010 0.482782 H\n0.002584 0.293015 0.012296 H\n0.497416 0.293015 0.512296 H\n0.997416 0.706985 0.987704 H\n0.502584 0.706985 0.487704 H\n0.876999 0.226036 0.852309 C\n0.623001 0.226036 0.352309 C\n0.123001 0.773964 0.147691 C\n0.376999 0.773964 0.647691 C\n0.089605 0.250992 0.874347 C\n0.410395 0.250992 0.374347 C\n0.910395 0.749008 0.125653 C\n0.589605 0.749008 0.625653 C\n0.799041 0.202400 0.774587 N\n0.700959 0.202400 0.274587 N\n0.200959 0.797600 0.225413 N\n0.299041 0.797600 0.725413 N\n0.992232 0.215095 0.817875 N\n0.507768 0.215095 0.317875 N\n0.007768 0.784905 0.182125 N\n0.492232 0.784905 0.682125 N\n0.191080 0.238648 0.823909 N\n0.308920 0.238648 0.323909 N\n0.808920 0.761352 0.176091 N\n0.691080 0.761352 0.676091 N\n0.082495 0.294248 0.975630 N\n0.417505 0.294248 0.475630 N\n0.917505 0.705752 0.024370 N\n0.582495 0.705752 0.524370 N\n0.000042 0.793773 0.709438 Cl\n0.499958 0.793773 0.209438 Cl\n0.999958 0.206227 0.290562 Cl\n0.500042 0.206227 0.790562 Cl\n0.139523 0.270694 0.544931 Cl\n0.360477 0.270694 0.044931 Cl\n0.860477 0.729306 0.455069 Cl\n0.639523 0.729306 0.955069 Cl\n0.866006 0.208504 0.533490 O\n0.633994 0.208504 0.033490 O\n0.133994 0.791496 0.466510 O\n0.366006 0.791496 0.966510 O\n0.852199 0.253804 0.949154 O\n0.647801 0.253804 0.449154 O\n0.147801 0.746196 0.050846 O\n0.352199 0.746196 0.550846 O\n",
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{
"id": "mp-735513",
"created_at": "2022-09-04T14:41:07.619900Z",
"structure_string": "Co4 H80 S8 N24 Cl4 O16\n1.0\n13.875902 0.000000 0.000000\n0.000000 7.197987 0.000000\n0.000000 0.104888 12.888803\nCo H S N Cl O\n4 80 8 24 4 16\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.929623 0.977862 0.679585 H\n0.429623 0.022138 0.820415 H\n0.070377 0.022138 0.320415 H\n0.570377 0.977862 0.179585 H\n0.855673 0.870096 0.597427 H\n0.355673 0.129904 0.902573 H\n0.144327 0.129904 0.402573 H\n0.644327 0.870096 0.097427 H\n0.853398 0.099986 0.607142 H\n0.353398 0.900014 0.892858 H\n0.146602 0.900014 0.392858 H\n0.646602 0.099986 0.107142 H\n0.019916 0.696476 0.600742 H\n0.519916 0.303524 0.899258 H\n0.980084 0.303524 0.399258 H\n0.480084 0.696476 0.100742 H\n0.114033 0.726806 0.523261 H\n0.614033 0.273194 0.976739 H\n0.885967 0.273194 0.476739 H\n0.385967 0.726806 0.023261 H\n0.108424 0.843313 0.631613 H\n0.608424 0.156687 0.868387 H\n0.891576 0.156687 0.368387 H\n0.391576 0.843313 0.131613 H\n0.119706 0.252534 0.547475 H\n0.619706 0.747466 0.952525 H\n0.880294 0.747466 0.452525 H\n0.380294 0.252534 0.047475 H\n0.087534 0.135760 0.655110 H\n0.587534 0.864240 0.844890 H\n0.912466 0.864240 0.344890 H\n0.412466 0.135760 0.155110 H\n0.014125 0.291194 0.604699 H\n0.514125 0.708806 0.895301 H\n0.985875 0.708806 0.395301 H\n0.485875 0.291194 0.104699 H\n0.480359 0.499252 0.698115 H\n0.980359 0.500748 0.801885 H\n0.519641 0.500748 0.301885 H\n0.019641 0.499252 0.198115 H\n0.555003 0.335007 0.662052 H\n0.055003 0.664993 0.837948 H\n0.444997 0.664993 0.337948 H\n0.944997 0.335007 0.162052 H\n0.593586 0.550990 0.670804 H\n0.093586 0.449010 0.829196 H\n0.406414 0.449010 0.329196 H\n0.906414 0.550990 0.170804 H\n0.581029 0.808535 0.539991 H\n0.081029 0.191465 0.960009 H\n0.418971 0.191465 0.460009 H\n0.918971 0.808535 0.039991 H\n0.662462 0.664043 0.495267 H\n0.162462 0.335957 0.004733 H\n0.337538 0.335957 0.504733 H\n0.837538 0.664043 0.995267 H\n0.586180 0.770414 0.413947 H\n0.086180 0.229586 0.086053 H\n0.413820 0.229586 0.586053 H\n0.913820 0.770414 0.913947 H\n0.648940 0.292528 0.520174 H\n0.148940 0.707472 0.979826 H\n0.351060 0.707472 0.479826 H\n0.851060 0.292528 0.020174 H\n0.646065 0.379090 0.402210 H\n0.146065 0.620910 0.097790 H\n0.353935 0.620910 0.597790 H\n0.853935 0.379090 0.902210 H\n0.573914 0.204235 0.432315 H\n0.073914 0.795765 0.067685 H\n0.426086 0.795765 0.567685 H\n0.926086 0.204235 0.932315 H\n0.756964 0.935545 0.795714 H\n0.256964 0.064455 0.704286 H\n0.243036 0.064455 0.204286 H\n0.743036 0.935545 0.295714 H\n0.731134 0.141117 0.771200 H\n0.231134 0.858883 0.728800 H\n0.268866 0.858883 0.228800 H\n0.768866 0.141117 0.271200 H\n0.758736 0.578395 0.773980 S\n0.258736 0.421605 0.726020 S\n0.241264 0.421605 0.226020 S\n0.741264 0.578395 0.273980 S\n0.815502 0.498674 0.637394 S\n0.315502 0.501326 0.862606 S\n0.184498 0.501326 0.362606 S\n0.684498 0.498674 0.137394 S\n0.898448 0.985823 0.607017 N\n0.398448 0.014177 0.892983 N\n0.101552 0.014177 0.392983 N\n0.601552 0.985823 0.107017 N\n0.067283 0.794010 0.571780 N\n0.567283 0.205990 0.928220 N\n0.932717 0.205990 0.428220 N\n0.432717 0.794010 0.071780 N\n0.063250 0.189541 0.585821 N\n0.563250 0.810459 0.914179 N\n0.936750 0.810459 0.414179 N\n0.436750 0.189541 0.085821 N\n0.535939 0.471401 0.647691 N\n0.035939 0.528599 0.852309 N\n0.464061 0.528599 0.352309 N\n0.964061 0.471401 0.147691 N\n0.592283 0.706866 0.485138 N\n0.092283 0.293134 0.014862 N\n0.407717 0.293134 0.514862 N\n0.907717 0.706866 0.985138 N\n0.602853 0.325363 0.460267 N\n0.102853 0.674637 0.039733 N\n0.397147 0.674637 0.539733 N\n0.897147 0.325363 0.960267 N\n0.537286 0.007855 0.675819 Cl\n0.037286 0.992145 0.824181 Cl\n0.462714 0.992145 0.324181 Cl\n0.962714 0.007855 0.175819 Cl\n0.922865 0.486449 0.646430 O\n0.422865 0.513551 0.853570 O\n0.077135 0.513551 0.353570 O\n0.577135 0.486449 0.146430 O\n0.789955 0.638800 0.555603 O\n0.289955 0.361200 0.944397 O\n0.210045 0.361200 0.444397 O\n0.710045 0.638800 0.055603 O\n0.774609 0.313978 0.609106 O\n0.274609 0.686022 0.890894 O\n0.225391 0.686022 0.390894 O\n0.725391 0.313978 0.109106 O\n0.749428 0.058364 0.828026 O\n0.249428 0.941636 0.671974 O\n0.250572 0.941636 0.171974 O\n0.750572 0.058364 0.328026 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Co",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-N-O-S",
"density": 1.6857391154591908,
"density_atomic": 0.10564623898767311,
"volume": 1287.3151122385775,
"volume_molar": 5.700288829688171,
"formula_full": "Co4 H80 S8 N24 Cl4 O16",
"formula_reduced": "CoH20S2N6ClO4",
"formula_anonymous": "ABC2D4E6F20",
"energy": -720.80804026,
"energy_per_atom": -5.300059119558823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.14404026,
"band_gap": 2.5831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.608000Z",
"spacegroup": 14
}
]
}