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{
"id": "mp-1197226",
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"structure_string": "K2 Na2 Al12 Si12 H8 O48\n1.0\n9.064377 0.000000 0.000000\n0.000000 5.210416 0.000000\n0.000000 2.014240 19.977724\nK Na Al Si H O\n2 2 12 12 8 48\ndirect\n0.097074 0.000000 0.250000 K\n0.902926 0.000000 0.750000 K\n0.573430 0.500000 0.250000 Na\n0.426570 0.500000 0.750000 Na\n0.086142 0.751944 0.001134 Al\n0.260928 0.536115 0.137702 Al\n0.086142 0.248056 0.498866 Al\n0.260928 0.463885 0.362298 Al\n0.913858 0.248056 0.998866 Al\n0.739072 0.463885 0.862298 Al\n0.913858 0.751944 0.501134 Al\n0.739072 0.536115 0.637702 Al\n0.584265 0.252978 0.999251 Al\n0.584265 0.747022 0.500749 Al\n0.415735 0.747022 0.000749 Al\n0.415735 0.252978 0.499251 Al\n0.928938 0.540086 0.136864 Si\n0.928938 0.459914 0.363136 Si\n0.071062 0.459914 0.863136 Si\n0.071062 0.540086 0.636864 Si\n0.432033 0.016580 0.138104 Si\n0.755725 0.051751 0.136604 Si\n0.432033 0.983420 0.361896 Si\n0.755725 0.948249 0.363396 Si\n0.567967 0.983420 0.861896 Si\n0.244275 0.948249 0.863396 Si\n0.567967 0.016580 0.638104 Si\n0.244275 0.051751 0.636604 Si\n0.657667 0.637360 0.055270 H\n0.657667 0.362640 0.444730 H\n0.342333 0.362640 0.944730 H\n0.342333 0.637360 0.555270 H\n0.144046 0.123016 0.069079 H\n0.144046 0.876984 0.430921 H\n0.855954 0.876984 0.930921 H\n0.855954 0.123016 0.569079 H\n0.942627 0.537661 0.055161 O\n0.250649 0.625923 0.051123 O\n0.566444 0.545763 0.048715 O\n0.085166 0.587787 0.171788 O\n0.807349 0.752946 0.159697 O\n0.865623 0.255778 0.169376 O\n0.942627 0.462339 0.444839 O\n0.250649 0.374077 0.448877 O\n0.566444 0.454237 0.451285 O\n0.085166 0.412213 0.328212 O\n0.807349 0.247054 0.340303 O\n0.865623 0.744222 0.330624 O\n0.057373 0.462339 0.944839 O\n0.749351 0.374077 0.948877 O\n0.433556 0.454237 0.951285 O\n0.914834 0.412213 0.828212 O\n0.192651 0.247054 0.840303 O\n0.134377 0.744222 0.830624 O\n0.057373 0.537661 0.555161 O\n0.749351 0.625923 0.551123 O\n0.433556 0.545763 0.548715 O\n0.914834 0.587787 0.671788 O\n0.192651 0.752946 0.659697 O\n0.134377 0.255778 0.669376 O\n0.451286 0.031163 0.055827 O\n0.751231 0.108141 0.055553 O\n0.058673 0.045866 0.049690 O\n0.593483 0.095325 0.170017 O\n0.304574 0.211389 0.158682 O\n0.394295 0.727696 0.172891 O\n0.451286 0.968837 0.444173 O\n0.751231 0.891859 0.444447 O\n0.058673 0.954134 0.450310 O\n0.593483 0.904675 0.329983 O\n0.304574 0.788611 0.341318 O\n0.394295 0.272304 0.327109 O\n0.548714 0.968837 0.944173 O\n0.248769 0.891859 0.944447 O\n0.941327 0.954134 0.950310 O\n0.406517 0.904675 0.829983 O\n0.695426 0.788611 0.841318 O\n0.605705 0.272304 0.827109 O\n0.548714 0.031163 0.555827 O\n0.248769 0.108141 0.555553 O\n0.941327 0.045866 0.549690 O\n0.406517 0.095325 0.670017 O\n0.695426 0.211389 0.658682 O\n0.605705 0.727696 0.672891 O\n",
"nsites": 84,
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"elements": [
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"H",
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],
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"density": 2.747260838522419,
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"volume": 943.5314219154353,
"volume_molar": 6.764379802687738,
"formula_full": "K2 Na2 Al12 Si12 H8 O48",
"formula_reduced": "KNaAl6Si6(HO6)4",
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"energy": -631.22574498,
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"spacegroup": 13
},
{
"id": "mp-1177881",
"created_at": "2022-09-04T14:48:18.072185Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.473235 0.000000 0.000000\n-2.101104 7.012659 0.000000\n-0.892479 -1.354118 14.244397\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.688427 0.259129 0.081532 Li\n0.648722 0.072716 0.251440 Li\n0.351278 0.927284 0.748560 Li\n0.311573 0.740871 0.918468 Li\n0.019427 0.586588 0.416127 Li\n0.980573 0.413412 0.583873 Li\n0.832883 0.334308 0.833460 Mn\n0.500000 0.500000 0.500000 Mn\n0.167117 0.665692 0.166540 Mn\n0.831394 0.833444 0.833485 V\n0.500000 0.000000 0.500000 V\n0.168606 0.166556 0.166515 V\n0.642794 0.508423 0.275526 P\n0.691376 0.824697 0.058139 P\n0.308624 0.175303 0.941861 P\n0.357206 0.491577 0.724474 P\n0.972348 0.842834 0.606888 P\n0.027652 0.157166 0.393112 P\n0.776369 0.055699 0.713612 H\n0.554360 0.286830 0.619588 H\n0.223631 0.944301 0.286388 H\n0.445640 0.713170 0.380412 H\n0.111124 0.387084 0.045873 H\n0.888876 0.612916 0.954127 H\n0.694860 0.886600 0.956561 O\n0.790888 0.009347 0.128811 O\n0.796055 0.971868 0.591344 O\n0.739859 0.046647 0.398313 O\n0.732844 0.058115 0.780134 O\n0.598615 0.273088 0.933921 O\n0.544539 0.324379 0.203922 O\n0.638701 0.444656 0.376541 O\n0.601626 0.285732 0.553166 O\n0.209112 0.990653 0.871189 O\n0.305140 0.113400 0.043439 O\n0.267156 0.941885 0.219866 O\n0.519782 0.354980 0.736727 O\n0.480218 0.645020 0.263273 O\n0.260141 0.953353 0.601687 O\n0.401385 0.726912 0.066079 O\n0.203945 0.028132 0.408656 O\n0.146084 0.312018 0.929798 O\n0.398374 0.714268 0.446834 O\n0.361299 0.555344 0.623459 O\n0.455461 0.675621 0.796078 O\n0.068602 0.390576 0.112902 O\n0.035044 0.214135 0.290478 O\n0.107310 0.339418 0.462504 O\n0.066983 0.393706 0.732934 O\n0.931398 0.609424 0.887098 O\n0.933017 0.606294 0.267066 O\n0.853916 0.687982 0.070202 O\n0.892690 0.660582 0.537496 O\n0.964956 0.785865 0.709522 O\n",
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"density_atomic": 0.09876950422786719,
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
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"energy": -397.36139378,
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"updated_at": "2021-11-28T01:38:46.445000Z",
"spacegroup": 2
},
{
"id": "mp-1202406",
"created_at": "2022-09-04T14:48:14.813572Z",
"structure_string": "Ba6 Na2 Ca2 Y2 C12 O42\n1.0\n4.666029 8.165409 0.000000\n-4.666029 8.165409 0.000000\n0.000000 4.876043 13.400281\nBa Na Ca Y C O\n6 2 2 2 12 42\ndirect\n0.152462 0.979699 0.292631 Ba\n0.979699 0.152462 0.792631 Ba\n0.466522 0.308278 0.305145 Ba\n0.308278 0.466522 0.805145 Ba\n0.807489 0.614668 0.335229 Ba\n0.614668 0.807489 0.835229 Ba\n0.085904 0.228736 0.503602 Na\n0.228736 0.085904 0.003602 Na\n0.751394 0.918597 0.485091 Ca\n0.918597 0.751394 0.985091 Ca\n0.409183 0.581440 0.504054 Y\n0.581440 0.409183 0.004054 Y\n0.778858 0.279846 0.388405 C\n0.279846 0.778858 0.888405 C\n0.454325 0.942716 0.379615 C\n0.942716 0.454325 0.879615 C\n0.121325 0.616132 0.386561 C\n0.616132 0.121325 0.886561 C\n0.169855 0.862294 0.596256 C\n0.862294 0.169855 0.096256 C\n0.690157 0.455430 0.600653 C\n0.455430 0.690157 0.100653 C\n0.289664 0.327801 0.589702 C\n0.327801 0.289664 0.089702 C\n0.775441 0.144297 0.387162 O\n0.144297 0.775441 0.887162 O\n0.917980 0.276785 0.386600 O\n0.276785 0.917980 0.886600 O\n0.640072 0.422713 0.385575 O\n0.422713 0.640072 0.885575 O\n0.319659 0.082246 0.372419 O\n0.082246 0.319659 0.872419 O\n0.461803 0.802836 0.373373 O\n0.802836 0.461803 0.873373 O\n0.590833 0.939389 0.388304 O\n0.939389 0.590833 0.888304 O\n0.981791 0.756854 0.384809 O\n0.756854 0.981791 0.884809 O\n0.260968 0.620457 0.379537 O\n0.620457 0.260968 0.879537 O\n0.121253 0.478165 0.389795 O\n0.478165 0.121253 0.889795 O\n0.282395 0.730474 0.643434 O\n0.730474 0.282395 0.143434 O\n0.163031 0.848230 0.509613 O\n0.848230 0.163031 0.009613 O\n0.076287 0.998121 0.630826 O\n0.998121 0.076287 0.130826 O\n0.654858 0.589276 0.530083 O\n0.589276 0.654858 0.030083 O\n0.576482 0.403462 0.634057 O\n0.403462 0.576482 0.134057 O\n0.829227 0.379651 0.631677 O\n0.379651 0.829227 0.131677 O\n0.408698 0.304102 0.512310 O\n0.304102 0.408698 0.012310 O\n0.246722 0.454368 0.630704 O\n0.454368 0.246722 0.130704 O\n0.215356 0.236522 0.623109 O\n0.236522 0.215356 0.123109 O\n0.764810 0.947104 0.658136 O\n0.947104 0.764810 0.158136 O\n0.879864 0.794311 0.633409 O\n0.794311 0.879864 0.133409 O\n0.604356 0.992539 0.643405 O\n0.992539 0.604356 0.143405 O\n",
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"formula_full": "Ba6 Na2 Ca2 Y2 C12 O42",
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"spacegroup": 9
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{
"id": "mp-534870",
"created_at": "2022-09-04T14:48:09.900533Z",
"structure_string": "Na8 Ga6 Si6 B2 H8 O24\n1.0\n9.040778 0.000000 0.000000\n0.000000 9.040778 0.000000\n0.000000 0.000000 9.040778\nNa Ga Si B H O\n8 6 6 2 8 24\ndirect\n0.827881 0.827881 0.172119 Na\n0.827881 0.172119 0.827881 Na\n0.172119 0.827881 0.827881 Na\n0.172119 0.172119 0.172119 Na\n0.327881 0.327881 0.672119 Na\n0.327881 0.672119 0.327881 Na\n0.672119 0.327881 0.327881 Na\n0.672119 0.672119 0.672119 Na\n0.750000 0.000000 0.500000 Ga\n0.000000 0.500000 0.750000 Ga\n0.250000 0.000000 0.500000 Ga\n0.500000 0.250000 0.000000 Ga\n0.500000 0.750000 0.000000 Ga\n0.000000 0.500000 0.250000 Ga\n0.750000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.578513 0.578513 0.421487 H\n0.578513 0.421487 0.578513 H\n0.078513 0.078513 0.921487 H\n0.078513 0.921487 0.078513 H\n0.421487 0.578513 0.578513 H\n0.421487 0.421487 0.421487 H\n0.921487 0.921487 0.921487 H\n0.921487 0.078513 0.078513 H\n0.573603 0.866018 0.151203 O\n0.573603 0.133982 0.848797 O\n0.848797 0.573603 0.133982 O\n0.848797 0.426397 0.866018 O\n0.866018 0.151203 0.573603 O\n0.866018 0.848797 0.426397 O\n0.073603 0.348797 0.633982 O\n0.073603 0.651203 0.366018 O\n0.133982 0.848797 0.573603 O\n0.133982 0.151203 0.426397 O\n0.151203 0.573603 0.866018 O\n0.151203 0.426397 0.133982 O\n0.348797 0.366018 0.926397 O\n0.348797 0.633982 0.073603 O\n0.366018 0.073603 0.651203 O\n0.366018 0.926397 0.348797 O\n0.426397 0.866018 0.848797 O\n0.426397 0.133982 0.151203 O\n0.633982 0.073603 0.348797 O\n0.633982 0.926397 0.651203 O\n0.651203 0.366018 0.073603 O\n0.651203 0.633982 0.926397 O\n0.926397 0.348797 0.366018 O\n0.926397 0.651203 0.633982 O\n",
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"formula_full": "Na8 Ga6 Si6 B2 H8 O24",
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{
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"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.996379 -0.063267 -0.042197\n4.522111 -7.481475 0.033240\n4.520938 -2.474766 -7.057128\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.123699 0.625742 0.630896 Mg\n0.569973 0.142690 0.143886 V\n0.002275 0.997488 0.996664 Cr\n0.526087 0.494487 0.491396 Cr\n0.758737 0.748857 0.743663 Fe\n0.413143 0.860066 0.863834 Fe\n0.959037 0.346909 0.348084 Fe\n0.256189 0.243971 0.542010 P\n0.277253 0.946781 0.249589 P\n0.264029 0.536190 0.955793 P\n0.764056 0.442078 0.046228 P\n0.750089 0.055451 0.743486 P\n0.772170 0.746656 0.436440 P\n0.096662 0.094669 0.329316 O\n0.088716 0.488694 0.098252 O\n0.087323 0.313481 0.492402 O\n0.229215 0.081410 0.739752 O\n0.440842 0.161111 0.387999 O\n0.286130 0.393984 0.552216 O\n0.256245 0.938690 0.088697 O\n0.312810 0.748314 0.400822 O\n0.590118 0.609974 0.995831 O\n0.308098 0.544126 0.756377 O\n0.774973 0.251887 0.058510 O\n0.581774 0.007079 0.794880 O\n0.449693 0.000365 0.173480 O\n0.231110 0.733642 0.951956 O\n0.749265 0.427787 0.236355 O\n0.437503 0.386361 0.014356 O\n0.742557 0.245716 0.580204 O\n0.750595 0.076409 0.909085 O\n0.766998 0.584966 0.418078 O\n0.593655 0.803295 0.607512 O\n0.777262 0.913712 0.244179 O\n0.936309 0.701584 0.484797 O\n0.932898 0.493551 0.876260 O\n0.923760 0.882139 0.694840 O\n",
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{
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.535819 0.000000 0.000000\n0.123896 8.568154 0.000000\n0.014720 0.735574 10.088602\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.500071 0.744053 0.371718 Na\n0.499929 0.255947 0.628282 Na\n0.765627 0.908471 0.121773 Li\n0.770560 0.913181 0.625969 Li\n0.977274 0.723025 0.377752 Li\n0.976070 0.723459 0.877439 Li\n0.517363 0.728451 0.874379 Li\n0.482637 0.271549 0.125621 Li\n0.023930 0.276541 0.122561 Li\n0.022726 0.276975 0.622248 Li\n0.229440 0.086819 0.374031 Li\n0.234373 0.091529 0.878227 Li\n0.246839 0.663581 0.103800 Fe\n0.244664 0.658461 0.608691 Fe\n0.755336 0.341539 0.391309 Fe\n0.753161 0.336419 0.896200 Fe\n0.752687 0.588827 0.141918 P\n0.755178 0.589779 0.645796 P\n0.244822 0.410221 0.354204 P\n0.247313 0.411173 0.858082 P\n0.247011 0.966470 0.141588 C\n0.239787 0.959000 0.647079 C\n0.760213 0.041000 0.352921 C\n0.752989 0.033530 0.858412 C\n0.778533 0.897733 0.321581 O\n0.745767 0.888107 0.830762 O\n0.247178 0.925565 0.020579 O\n0.250794 0.923834 0.524323 O\n0.238488 0.857592 0.238678 O\n0.246440 0.846519 0.741926 O\n0.933243 0.689579 0.082814 O\n0.560282 0.690671 0.099394 O\n0.930361 0.701497 0.594664 O\n0.556761 0.679710 0.600111 O\n0.770742 0.571563 0.295798 O\n0.225122 0.572168 0.410940 O\n0.758493 0.569668 0.800961 O\n0.253719 0.576338 0.910053 O\n0.746281 0.423662 0.089947 O\n0.241507 0.430332 0.199039 O\n0.774878 0.427832 0.589060 O\n0.229258 0.428437 0.704202 O\n0.443239 0.320290 0.399889 O\n0.069639 0.298503 0.405336 O\n0.439718 0.309329 0.900606 O\n0.066757 0.310421 0.917186 O\n0.753560 0.153481 0.258074 O\n0.761512 0.142408 0.761322 O\n0.749206 0.076166 0.475677 O\n0.752822 0.074435 0.979421 O\n0.254233 0.111893 0.169238 O\n0.221467 0.102267 0.678419 O\n",
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"elements": [
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],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8177943306571493,
"density_atomic": 0.09204179382343125,
"volume": 564.9607405496074,
"volume_molar": 6.542832891276107,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.64441225,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.38441225,
"band_gap": 4.0232,
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"is_magnetic": true,
"total_magnetization": 15.9999762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.660000Z",
"spacegroup": 2
},
{
"id": "mp-1198805",
"created_at": "2022-09-04T14:48:17.440177Z",
"structure_string": "Fe2 H24 C16 S4 N12 O4\n1.0\n-8.150446 0.000000 0.880468\n0.102369 0.000000 -9.567866\n0.000000 -10.517278 0.000000\nFe H C S N O\n2 24 16 4 12 4\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.765486 0.051856 0.710968 H\n0.265486 0.551856 0.789032 H\n0.234514 0.948144 0.289032 H\n0.734514 0.448144 0.210968 H\n0.906837 0.939408 0.648941 H\n0.406837 0.439408 0.851059 H\n0.093163 0.060592 0.351059 H\n0.593163 0.560592 0.148941 H\n0.969941 0.060795 0.777321 H\n0.469941 0.560795 0.722679 H\n0.030059 0.939205 0.222679 H\n0.530059 0.439205 0.277321 H\n0.957161 0.717359 0.963217 H\n0.457161 0.217359 0.536783 H\n0.042839 0.282641 0.036783 H\n0.542839 0.782641 0.463217 H\n0.066951 0.888309 0.923604 H\n0.566951 0.388309 0.576396 H\n0.933049 0.111691 0.076396 H\n0.433049 0.611691 0.423604 H\n0.028759 0.750133 0.804157 H\n0.528759 0.250133 0.695843 H\n0.971241 0.249867 0.195843 H\n0.471241 0.749867 0.304157 H\n0.641105 0.051390 0.296064 C\n0.141105 0.551390 0.203936 C\n0.358895 0.948610 0.703936 C\n0.858895 0.448610 0.796064 C\n0.810522 0.185452 0.433109 C\n0.310522 0.685452 0.066891 C\n0.189478 0.814548 0.566891 C\n0.689478 0.314548 0.933109 C\n0.867635 0.992171 0.734551 C\n0.367635 0.492171 0.765449 C\n0.132365 0.007829 0.265449 C\n0.632365 0.507829 0.234551 C\n0.982180 0.798385 0.889481 C\n0.482180 0.298385 0.610519 C\n0.017820 0.201615 0.110519 C\n0.517820 0.701615 0.389481 C\n0.789512 0.858549 0.847728 S\n0.289512 0.358549 0.652272 S\n0.210488 0.141451 0.152272 S\n0.710488 0.641451 0.347728 S\n0.566038 0.022576 0.202195 N\n0.066038 0.522576 0.297805 N\n0.433962 0.977424 0.797805 N\n0.933962 0.477424 0.702195 N\n0.899372 0.283739 0.468354 N\n0.399372 0.783739 0.031646 N\n0.100628 0.716261 0.531646 N\n0.600628 0.216261 0.968354 N\n0.716555 0.070899 0.404232 N\n0.216555 0.570899 0.095768 N\n0.283445 0.929101 0.595768 N\n0.783445 0.429101 0.904232 N\n0.742292 0.938132 0.966264 O\n0.242292 0.438132 0.533736 O\n0.257708 0.061868 0.033736 O\n0.757708 0.561868 0.466264 O\n",
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"nelements": 6,
"elements": [
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"C",
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],
"chemical_system": "C-Fe-H-N-O-S",
"density": 1.3953589353632092,
"density_atomic": 0.07568226627715437,
"volume": 819.2143688318101,
"volume_molar": 7.957135873741481,
"formula_full": "Fe2 H24 C16 S4 N12 O4",
"formula_reduced": "FeH12C8S2(N3O)2",
"formula_anonymous": "AB2C2D6E8F12",
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"formation_energy": null,
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"energy_uncorrected": -383.21739528,
"band_gap": 3.8311,
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"updated_at": "2021-11-28T01:38:38.909000Z",
"spacegroup": 14
}
]
}