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"results": [
{
"id": "mp-1177596",
"created_at": "2022-09-04T14:47:15.154922Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.103634 0.000000 0.000000\n0.000000 10.433356 0.000000\n0.000000 0.078001 14.306330\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750253 0.003440 0.666031 Li\n0.249619 0.002660 0.999982 Li\n0.750381 0.002660 0.999982 Li\n0.250644 0.002096 0.333405 Li\n0.749356 0.002096 0.333405 Li\n0.249747 0.003440 0.666031 Li\n0.248441 0.496852 0.499715 Li\n0.751559 0.496852 0.499715 Li\n0.249893 0.497523 0.167315 Li\n0.750107 0.497523 0.167315 Li\n0.251092 0.497932 0.833330 Li\n0.748908 0.497932 0.833330 Li\n0.500000 0.782192 0.492796 Mn\n0.500000 0.781619 0.826668 Mn\n0.000000 0.719721 0.659807 Mn\n0.000000 0.719275 0.993804 Mn\n0.500000 0.782550 0.159666 Fe\n0.000000 0.718618 0.325440 Fe\n0.500000 0.279502 0.009167 Fe\n0.500000 0.279708 0.343038 Fe\n0.500000 0.284786 0.681439 Co\n0.000000 0.223306 0.840776 Co\n0.000000 0.217931 0.505367 Co\n0.000000 0.217713 0.173819 Co\n0.000000 0.911477 0.805641 P\n0.000000 0.908467 0.140631 P\n0.000000 0.908790 0.470532 P\n0.500000 0.591624 0.305619 P\n0.500000 0.588600 0.639114 P\n0.500000 0.591150 0.972714 P\n0.000000 0.403746 0.360141 P\n0.000000 0.402557 0.027803 P\n0.000000 0.403054 0.693603 P\n0.500000 0.097528 0.860796 P\n0.500000 0.096332 0.194131 P\n0.500000 0.098633 0.527195 P\n0.500000 0.958323 0.236247 O\n0.500000 0.959975 0.569099 O\n0.500000 0.959326 0.902402 O\n0.000000 0.904179 0.577963 O\n0.000000 0.905719 0.913120 O\n0.000000 0.905441 0.247869 O\n0.202626 0.837525 0.096580 O\n0.797374 0.837525 0.096580 O\n0.201422 0.838207 0.425723 O\n0.798578 0.838207 0.425723 O\n0.201575 0.840847 0.760711 O\n0.798425 0.840847 0.760711 O\n0.701849 0.658248 0.593943 O\n0.298151 0.658248 0.593943 O\n0.702321 0.663295 0.261054 O\n0.297679 0.663295 0.261054 O\n0.702183 0.661082 0.927552 O\n0.297817 0.661082 0.927552 O\n0.500000 0.594246 0.412856 O\n0.500000 0.595410 0.080150 O\n0.500000 0.593180 0.746486 O\n0.000000 0.541947 0.400921 O\n0.000000 0.539791 0.069270 O\n0.000000 0.539951 0.736562 O\n0.500000 0.453161 0.265231 O\n0.500000 0.453231 0.931888 O\n0.500000 0.448887 0.600565 O\n0.000000 0.400505 0.252670 O\n0.000000 0.400465 0.920246 O\n0.000000 0.402035 0.586543 O\n0.201916 0.331427 0.072414 O\n0.201901 0.333156 0.405521 O\n0.200950 0.331146 0.738526 O\n0.799050 0.331146 0.738526 O\n0.798084 0.331427 0.072414 O\n0.798099 0.333156 0.405521 O\n0.704220 0.166670 0.904603 O\n0.295780 0.166670 0.904603 O\n0.703227 0.167376 0.237821 O\n0.706021 0.166304 0.569703 O\n0.296773 0.167376 0.237821 O\n0.293979 0.166304 0.569703 O\n0.500000 0.102194 0.752973 O\n0.500000 0.101056 0.418766 O\n0.500000 0.096760 0.086531 O\n0.000000 0.049917 0.765470 O\n0.000000 0.046429 0.098566 O\n0.000000 0.047416 0.430047 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4663804776920846,
"density_atomic": 0.09220161698972455,
"volume": 911.0469289205786,
"volume_molar": 6.531491482054094,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -586.5358756100001,
"energy_per_atom": -6.982569947738096,
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"energy_uncorrected": -531.31187561,
"band_gap": 0.0,
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"total_magnetization": 1.407754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.615000Z",
"spacegroup": 6
},
{
"id": "mp-690844",
"created_at": "2022-09-04T14:47:11.607075Z",
"structure_string": "Fe2 H4 C8 N8 Cl12 O2\n1.0\n7.112461 0.000000 0.000000\n0.000000 9.618277 0.000000\n0.000000 0.000000 12.217315\nFe H C N Cl O\n2 4 8 8 12 2\ndirect\n0.001095 0.000000 0.000000 Fe\n0.001095 0.500000 0.500000 Fe\n0.532391 0.533583 0.058192 H\n0.532391 0.466417 0.941808 H\n0.532391 0.966417 0.558192 H\n0.532391 0.033583 0.441808 H\n0.491513 0.769327 0.825208 C\n0.491513 0.230673 0.174792 C\n0.491513 0.730673 0.325208 C\n0.491513 0.269327 0.674792 C\n0.052938 0.633300 0.169260 C\n0.052938 0.366700 0.830740 C\n0.052938 0.866700 0.669260 C\n0.052938 0.133300 0.330740 C\n0.910783 0.576827 0.145693 N\n0.910783 0.423173 0.854307 N\n0.910783 0.923173 0.645693 N\n0.910783 0.076827 0.354307 N\n0.500964 0.784086 0.920975 N\n0.500964 0.215914 0.079025 N\n0.500964 0.715914 0.420975 N\n0.500964 0.284086 0.579025 N\n0.996104 0.215002 0.089061 Cl\n0.996104 0.784998 0.910939 Cl\n0.996104 0.284998 0.589061 Cl\n0.996104 0.715002 0.410939 Cl\n0.234357 0.914638 0.121978 Cl\n0.234357 0.085362 0.878022 Cl\n0.234357 0.585362 0.621978 Cl\n0.234357 0.414638 0.378022 Cl\n0.766036 0.921087 0.119594 Cl\n0.766036 0.078913 0.880406 Cl\n0.766036 0.578913 0.619594 Cl\n0.766036 0.421087 0.380406 Cl\n0.614236 0.500000 0.000000 O\n0.614236 0.000000 0.500000 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.5522855513813243,
"density_atomic": 0.04307343935426829,
"volume": 835.7818771774638,
"volume_molar": 13.981100302832552,
"formula_full": "Fe2 H4 C8 N8 Cl12 O2",
"formula_reduced": "FeH2C4N4Cl6O",
"formula_anonymous": "ABC2D4E4F6",
"energy": -180.85706735,
"energy_per_atom": -5.023807426388888,
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"updated_at": "2021-11-28T01:38:00.875000Z",
"spacegroup": 32
},
{
"id": "mp-745173",
"created_at": "2022-09-04T14:47:14.896192Z",
"structure_string": "Na3 Cd4 P6 H10 Cl3 O24\n1.0\n9.322484 0.000000 0.000000\n4.106354 8.468955 0.000000\n2.263791 3.996501 9.391788\nNa Cd P H Cl O\n3 4 6 10 3 24\ndirect\n0.980383 0.791190 0.795373 Na\n0.949975 0.798827 0.406451 Na\n0.960168 0.222169 0.504232 Na\n0.251485 0.001996 0.099680 Cd\n0.767719 0.510124 0.740710 Cd\n0.751044 0.286016 0.153283 Cd\n0.301229 0.979832 0.757907 Cd\n0.623173 0.006603 0.177142 P\n0.819786 0.747111 0.141964 P\n0.292630 0.748030 0.621758 P\n0.403583 0.630581 0.166158 P\n0.272152 0.486163 0.147032 P\n0.627846 0.052212 0.590866 P\n0.795263 0.563862 0.960456 H\n0.567666 0.981761 0.443481 H\n0.754814 0.629609 0.246366 H\n0.662264 0.485345 0.551247 H\n0.376658 0.623820 0.843389 H\n0.156352 0.334512 0.879524 H\n0.384920 0.716721 0.420593 H\n0.452541 0.263409 0.653729 H\n0.386990 0.313279 0.204609 H\n0.283001 0.340525 0.950780 H\n0.139429 0.420111 0.591422 Cl\n0.056737 0.061909 0.914401 Cl\n0.020818 0.108745 0.271059 Cl\n0.819614 0.751912 0.645788 O\n0.728690 0.141258 0.487808 O\n0.826105 0.743585 0.999550 O\n0.672360 0.949016 0.327137 O\n0.942856 0.767432 0.196139 O\n0.405362 0.771228 0.015428 O\n0.721681 0.873614 0.717577 O\n0.167143 0.239691 0.584885 O\n0.425836 0.717133 0.502237 O\n0.421663 0.680396 0.746507 O\n0.152157 0.723406 0.556061 O\n0.821698 0.456109 0.950490 O\n0.188639 0.928745 0.618818 O\n0.263375 0.535556 0.986890 O\n0.564649 0.483672 0.222029 O\n0.317465 0.719332 0.272300 O\n0.126871 0.483049 0.244108 O\n0.213328 0.606304 0.709856 O\n0.659832 0.158805 0.066134 O\n0.766173 0.415098 0.594737 O\n0.512933 0.017646 0.528909 O\n0.508138 0.138468 0.696376 O\n0.257453 0.262398 0.928212 O\n0.477352 0.986505 0.162210 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
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"Cd",
"P",
"H",
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],
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"density": 2.698255661934944,
"density_atomic": 0.0674311011418516,
"volume": 741.4976050119275,
"volume_molar": 8.93080590116942,
"formula_full": "Na3 Cd4 P6 H10 Cl3 O24",
"formula_reduced": "Na3Cd4P6H10(ClO8)3",
"formula_anonymous": "A3B3C4D6E10F24",
"energy": -278.15395546,
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"updated_at": "2021-11-28T01:37:58.476000Z",
"spacegroup": 1
},
{
"id": "mp-1179444",
"created_at": "2022-09-04T14:47:18.129839Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.984612 0.000000 0.000000\n0.000000 11.601284 0.000000\n0.000000 0.000000 13.043783\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.823038 0.665517 0.259204 Re\n0.176962 0.334483 0.759204 Re\n0.823038 0.834483 0.759204 Re\n0.176962 0.165517 0.259204 Re\n0.658954 0.435237 0.016183 C\n0.341046 0.564763 0.516183 C\n0.658954 0.064763 0.516183 C\n0.341046 0.935237 0.016183 C\n0.486690 0.514703 0.062679 S\n0.513310 0.485297 0.562679 S\n0.486690 0.985297 0.562679 S\n0.513310 0.014703 0.062679 S\n0.700057 0.464717 0.922776 N\n0.299943 0.535283 0.422776 N\n0.700057 0.035283 0.422776 N\n0.299943 0.964717 0.922776 N\n0.713608 0.359538 0.082311 N\n0.286392 0.640462 0.582311 N\n0.713608 0.140462 0.582311 N\n0.286392 0.859538 0.082311 N\n0.000858 0.779970 0.356004 Cl\n0.999142 0.220030 0.856004 Cl\n0.000858 0.720030 0.856004 Cl\n0.999142 0.279970 0.356004 Cl\n0.615570 0.773619 0.336035 Cl\n0.384430 0.226381 0.836035 Cl\n0.615570 0.726381 0.836035 Cl\n0.384430 0.273619 0.336035 Cl\n0.069596 0.586317 0.198087 Cl\n0.930404 0.413683 0.698087 Cl\n0.069596 0.913683 0.698087 Cl\n0.930404 0.086317 0.198087 Cl\n0.743478 0.536132 0.300248 O\n0.256522 0.463868 0.800248 O\n0.743478 0.963868 0.800248 O\n0.256522 0.036132 0.300248 O\n0.753223 0.697317 0.138273 O\n0.246777 0.302683 0.638273 O\n0.753223 0.802683 0.638273 O\n0.246777 0.197317 0.138273 O\n",
"nsites": 40,
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"elements": [
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"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Re-S",
"density": 2.180506455652918,
"density_atomic": 0.033105225509111276,
"volume": 1208.2684647168808,
"volume_molar": 18.190906925985374,
"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
"formula_anonymous": "ABCD2E2F3",
"energy": -244.98099229,
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"spacegroup": 29
},
{
"id": "mp-1234112",
"created_at": "2022-09-04T14:47:11.366307Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.825161 -0.237601 -4.714391\n-0.490954 12.875429 0.145056\n-0.679653 0.119608 13.322541\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.413195 0.806268 0.029931 K\n0.739679 0.343489 0.502647 K\n0.635608 0.178458 0.977704 K\n0.308421 0.681247 0.512053 K\n0.823769 0.996221 0.834916 Mg\n0.351067 0.974211 0.677088 Zn\n0.527087 0.427525 0.760443 Zn\n0.501073 0.080325 0.270952 Zn\n0.478886 0.565992 0.246236 Zn\n0.789792 0.261263 0.807370 H\n0.210865 0.763643 0.696084 H\n0.217717 0.718786 0.204748 H\n0.784002 0.241882 0.284147 H\n0.947430 0.340435 0.935777 H\n0.995752 0.813610 0.561752 H\n0.062894 0.647229 0.066777 H\n0.922373 0.184148 0.426681 H\n0.886878 0.140233 0.707862 H\n0.095847 0.652309 0.775790 H\n0.117997 0.849201 0.247130 H\n0.952870 0.350125 0.224806 H\n0.613263 0.122764 0.635695 H\n0.338705 0.611571 0.836231 H\n0.393701 0.841375 0.346218 H\n0.693518 0.379162 0.149126 H\n0.298716 0.394612 0.525727 Br\n0.826778 0.934519 0.026821 Br\n0.700260 0.599464 0.481707 Br\n0.269155 0.095921 0.026257 Br\n0.311796 0.410618 0.835947 Br\n0.886028 0.856877 0.737332 Br\n0.733259 0.596363 0.196639 Br\n0.323294 0.126194 0.357885 Br\n0.102123 0.142125 0.655578 Br\n0.758194 0.592367 0.835076 Br\n0.686518 0.917444 0.333565 Br\n0.263417 0.395676 0.171391 Br\n0.168117 0.805246 0.619367 O\n0.782469 0.310773 0.860221 O\n0.763776 0.200608 0.341112 O\n0.226398 0.675407 0.145914 O\n0.260007 0.676226 0.818008 O\n0.774543 0.135964 0.725686 O\n0.791520 0.319199 0.180536 O\n0.243467 0.801260 0.310128 O\n",
"nsites": 45,
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"Zn",
"H",
"Br",
"O"
],
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"volume": 956.6001528599093,
"volume_molar": 12.801735047910865,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
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"energy": -186.05284494,
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"spacegroup": 1
},
{
"id": "mp-1249028",
"created_at": "2022-09-04T14:47:08.472348Z",
"structure_string": "Ba2 Yb2 Al4 Si2 N10 O4\n1.0\n6.237166 0.000113 -0.653068\n-3.118588 5.524372 0.326477\n-0.750014 0.000098 9.173706\nBa Yb Al Si N O\n2 2 4 2 10 4\ndirect\n0.396075 0.702787 0.186950 Ba\n0.693327 0.297234 0.686915 Ba\n0.320200 0.691256 0.818724 Yb\n0.628941 0.308833 0.318666 Yb\n0.163803 0.829432 0.460356 Al\n0.122195 0.329172 0.434945 Al\n0.334433 0.170586 0.960372 Al\n0.793030 0.670806 0.934958 Al\n0.630192 0.770148 0.547106 Si\n0.860012 0.229795 0.047092 Si\n0.001058 0.007459 0.029327 N\n0.982464 0.506374 0.956693 N\n0.550637 0.044747 0.990640 N\n0.485468 0.490972 0.988146 N\n0.476011 0.493574 0.456696 N\n0.967722 0.882113 0.164945 N\n0.505928 0.955275 0.490662 N\n0.993568 0.992528 0.529325 N\n0.994432 0.509023 0.488071 N\n0.085572 0.117877 0.664958 N\n0.184804 0.977580 0.267562 O\n0.947449 0.272045 0.233149 O\n0.207275 0.022495 0.767561 O\n0.675401 0.727891 0.733180 O\n",
"nsites": 24,
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"elements": [
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"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.23979003341657,
"density_atomic": 0.07658179055881525,
"volume": 313.3904264299992,
"volume_molar": 7.863671919991166,
"formula_full": "Ba2 Yb2 Al4 Si2 N10 O4",
"formula_reduced": "BaYbAl2SiN5O2",
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"energy": -169.51963703,
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},
{
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