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{
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"results": [
{
"id": "mp-1238611",
"created_at": "2022-09-04T14:39:08.391878Z",
"structure_string": "Hg4 Cl4 O24\n1.0\n-3.715533 3.827256 9.615830\n3.715533 -3.827256 9.615830\n3.715533 3.827256 -9.615830\nHg Cl O\n4 4 24\ndirect\n0.626921 0.678620 0.948301 Hg\n0.373079 0.321380 0.051699 Hg\n0.230319 0.178620 0.051699 Hg\n0.769681 0.821380 0.948301 Hg\n0.098527 0.637580 0.460946 Cl\n0.901473 0.362420 0.539054 Cl\n0.676634 0.137580 0.539054 Cl\n0.323366 0.862420 0.460946 Cl\n0.227043 0.499792 0.412397 O\n0.772957 0.185355 0.272750 O\n0.587395 0.999792 0.272750 O\n0.412605 0.685355 0.412397 O\n0.772957 0.500208 0.587603 O\n0.227043 0.814645 0.727250 O\n0.412605 0.000208 0.727250 O\n0.587395 0.314645 0.587603 O\n0.989777 0.564378 0.425400 O\n0.010223 0.435622 0.574600 O\n0.638978 0.064378 0.574600 O\n0.361022 0.935622 0.425400 O\n0.979019 0.678145 0.300874 O\n0.020981 0.321855 0.699126 O\n0.877270 0.178145 0.699126 O\n0.122730 0.821855 0.300874 O\n0.444075 0.567912 0.876164 O\n0.555925 0.432088 0.123836 O\n0.191748 0.067912 0.123836 O\n0.808252 0.932088 0.876164 O\n0.273495 0.273495 0.500000 O\n0.726505 0.226505 0.000000 O\n0.273495 0.773495 0.000000 O\n0.726505 0.726505 0.500000 O\n",
"nsites": 32,
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"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 4.0322115161351055,
"density_atomic": 0.058505214339382966,
"volume": 546.9597942906621,
"volume_molar": 10.293340222746911,
"formula_full": "Hg4 Cl4 O24",
"formula_reduced": "HgClO6",
"formula_anonymous": "ABC6",
"energy": -123.41203676,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.621000Z",
"spacegroup": 74
},
{
"id": "mp-1177679",
"created_at": "2022-09-04T14:39:07.843626Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n5.132060 0.000000 0.000000\n0.000000 6.559984 0.000000\n0.000000 0.156140 10.663580\nLi Fe Si O\n6 4 4 16\ndirect\n0.430101 0.883905 0.156459 Li\n0.936646 0.376425 0.336658 Li\n0.527301 0.626406 0.423736 Li\n0.569899 0.883905 0.656459 Li\n0.063354 0.376425 0.836658 Li\n0.472699 0.626406 0.923736 Li\n0.427120 0.369248 0.160356 Fe\n0.936909 0.890750 0.337091 Fe\n0.572880 0.369248 0.660356 Fe\n0.063091 0.890750 0.837091 Fe\n0.931800 0.631983 0.093829 Si\n0.439201 0.135291 0.411692 Si\n0.068200 0.631983 0.593829 Si\n0.560799 0.135291 0.911692 Si\n0.484857 0.124446 0.058638 O\n0.610397 0.634592 0.092758 O\n0.044346 0.829973 0.172876 O\n0.040432 0.427462 0.163196 O\n0.563327 0.929186 0.339795 O\n0.543718 0.349978 0.345947 O\n0.121131 0.122377 0.386249 O\n0.962197 0.651563 0.444824 O\n0.515143 0.124446 0.558638 O\n0.389603 0.634592 0.592758 O\n0.955654 0.829973 0.672876 O\n0.959568 0.427462 0.663196 O\n0.436673 0.929186 0.839795 O\n0.456282 0.349978 0.845947 O\n0.878869 0.122377 0.886249 O\n0.037803 0.651563 0.944824 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.929551219822918,
"density_atomic": 0.08356486540085395,
"volume": 359.00255276057,
"volume_molar": 7.206546353078263,
"formula_full": "Li6 Fe4 Si4 O16",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -221.75720673,
"energy_per_atom": -7.3919068910000005,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -201.74120673,
"band_gap": 1.6067999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.216000Z",
"spacegroup": 7
},
{
"id": "mp-1099080",
"created_at": "2022-09-04T14:39:07.338612Z",
"structure_string": "Mg14 Fe1 Co1\n1.0\n3.122714 -5.396740 0.000000\n3.122714 5.396740 0.000000\n0.000000 0.000000 9.683902\nMg Fe Co\n14 1 1\ndirect\n0.664056 0.335944 0.500000 Mg\n0.164072 0.835928 0.500000 Mg\n0.662253 0.840332 0.000000 Mg\n0.668167 0.831989 0.500000 Mg\n0.159668 0.337747 0.000000 Mg\n0.168011 0.331833 0.500000 Mg\n0.840144 0.657733 0.220910 Mg\n0.840144 0.657733 0.779090 Mg\n0.342267 0.159856 0.220910 Mg\n0.342267 0.159856 0.779090 Mg\n0.825999 0.174001 0.239552 Mg\n0.825999 0.174001 0.760448 Mg\n0.326545 0.673455 0.239357 Mg\n0.326545 0.673455 0.760643 Mg\n0.671846 0.328154 0.000000 Fe\n0.172027 0.827973 0.000000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Mg",
"density": 2.3150608264693986,
"density_atomic": 0.04902029217288891,
"volume": 326.39544341290025,
"volume_molar": 12.284995647844376,
"formula_full": "Mg14 Fe1 Co1",
"formula_reduced": "Mg14FeCo",
"formula_anonymous": "ABC14",
"energy": -36.02792406,
"energy_per_atom": -2.25174525375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -36.02792406,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.6039781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.539000Z",
"spacegroup": 38
},
{
"id": "mp-758732",
"created_at": "2022-09-04T14:39:08.394772Z",
"structure_string": "Li9 Co13 O28\n1.0\n7.438953 0.000000 0.000000\n-2.130121 7.820139 0.000000\n-2.124130 -2.348269 7.915773\nLi Co O\n9 13 28\ndirect\n0.902773 0.270261 0.220346 Li\n0.224278 0.138796 0.346952 Li\n0.306342 0.356379 0.139882 Li\n0.710649 0.644671 0.868306 Li\n0.004161 0.498797 0.002880 Li\n0.778854 0.872203 0.635653 Li\n0.420454 0.784178 0.711948 Li\n0.070771 0.720560 0.795496 Li\n0.143697 0.938662 0.561133 Li\n0.718080 0.139646 0.858589 Co\n0.356082 0.075367 0.936966 Co\n0.070556 0.211259 0.788579 Co\n0.782081 0.347522 0.636827 Co\n0.432492 0.291522 0.721158 Co\n0.144948 0.430032 0.573785 Co\n0.500521 0.499068 0.500365 Co\n0.856177 0.567978 0.426752 Co\n0.571157 0.714070 0.283193 Co\n0.217792 0.648081 0.360573 Co\n0.927859 0.787583 0.207717 Co\n0.645037 0.926212 0.068365 Co\n0.283092 0.858422 0.140551 Co\n0.901117 0.003834 0.200551 O\n0.799432 0.123400 0.663393 O\n0.441608 0.063784 0.740783 O\n0.982953 0.243672 0.973596 O\n0.292623 0.085937 0.126050 O\n0.634675 0.153278 0.052366 O\n0.706409 0.367837 0.835067 O\n0.344376 0.300216 0.913260 O\n0.504124 0.272924 0.525619 O\n0.873817 0.349625 0.446904 O\n0.163644 0.205235 0.595461 O\n0.053165 0.437027 0.764970 O\n0.422917 0.516927 0.698341 O\n0.778022 0.585458 0.625183 O\n0.225498 0.413953 0.374233 O\n0.585569 0.490059 0.307570 O\n0.945837 0.560138 0.238149 O\n0.845969 0.795517 0.407650 O\n0.129963 0.662210 0.557949 O\n0.494322 0.729358 0.481138 O\n0.655097 0.699284 0.088878 O\n0.298367 0.628659 0.167062 O\n0.365642 0.844862 0.943634 O\n0.697595 0.909243 0.863023 O\n0.008236 0.749312 0.024412 O\n0.555119 0.930348 0.254895 O\n0.199304 0.877056 0.337675 O\n0.094939 0.992602 0.787637 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.603400763362636,
"density_atomic": 0.10858013705321683,
"volume": 460.489380074131,
"volume_molar": 5.546263730583112,
"formula_full": "Li9 Co13 O28",
"formula_reduced": "Li9Co13O28",
"formula_anonymous": "A9B13C28",
"energy": -324.11738185,
"energy_per_atom": -6.482347637,
"energy_above_hull": null,
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"energy_uncorrected": -283.58738185,
"band_gap": 0.0105999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1972756,
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"updated_at": "2021-11-28T01:34:35.747000Z",
"spacegroup": 1
},
{
"id": "mp-770371",
"created_at": "2022-09-04T14:39:08.411520Z",
"structure_string": "Li4 Ti3 Mn2 Fe3 O16\n1.0\n2.953437 5.187335 0.000000\n-2.953437 5.187335 0.000000\n0.000000 0.350066 9.591464\nLi Ti Mn Fe O\n4 3 2 3 16\ndirect\n0.667768 0.667768 0.107426 Li\n0.988185 0.988185 0.011110 Li\n0.997470 0.997470 0.501709 Li\n0.334012 0.334012 0.600305 Li\n0.331670 0.831349 0.786173 Ti\n0.831349 0.331670 0.786173 Ti\n0.176936 0.176936 0.284063 Ti\n0.669314 0.669314 0.513811 Mn\n0.337657 0.337657 0.017097 Mn\n0.827303 0.827303 0.785506 Fe\n0.181044 0.662637 0.289849 Fe\n0.662637 0.181044 0.289849 Fe\n0.341705 0.837291 0.403912 O\n0.521002 0.521002 0.658079 O\n0.655686 0.655686 0.894049 O\n0.999933 0.999933 0.687216 O\n0.009648 0.009648 0.197517 O\n0.837291 0.341705 0.403912 O\n0.515053 0.954533 0.656017 O\n0.954533 0.515053 0.656017 O\n0.153803 0.153803 0.888682 O\n0.833236 0.833236 0.404735 O\n0.045404 0.478177 0.156181 O\n0.478177 0.045404 0.156181 O\n0.326257 0.326257 0.398401 O\n0.166017 0.666835 0.896044 O\n0.489609 0.489609 0.166105 O\n0.666835 0.166017 0.896044 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O-Ti",
"density": 3.982056701916015,
"density_atomic": 0.0952732822871231,
"volume": 293.8914176969046,
"volume_molar": 6.320912448309696,
"formula_full": "Li4 Ti3 Mn2 Fe3 O16",
"formula_reduced": "Li4Ti3Mn2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.45099107,
"energy_per_atom": -7.944678252499999,
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"energy_uncorrected": -201.35499107,
"band_gap": 0.2745999999999999,
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"updated_at": "2021-11-28T01:34:38.298000Z",
"spacegroup": 8
},
{
"id": "mp-1076172",
"created_at": "2022-09-04T14:39:09.316822Z",
"structure_string": "La28 Sm4 Mn16 Fe16 O80\n1.0\n-0.006804 0.001334 11.075855\n11.855805 0.002749 -0.006997\n-5.920659 15.898421 -5.532324\nLa Sm Mn Fe O\n28 4 16 16 80\ndirect\n0.300012 0.065028 0.110417 La\n0.302127 0.065130 0.609296 La\n0.302376 0.565599 0.609933 La\n0.802226 0.065790 0.609774 La\n0.801483 0.564858 0.108773 La\n0.802409 0.565488 0.609979 La\n0.193016 0.433494 0.389651 La\n0.191606 0.436120 0.892119 La\n0.191531 0.933923 0.388485 La\n0.192460 0.935249 0.890268 La\n0.693060 0.434375 0.389836 La\n0.692186 0.934171 0.389732 La\n0.691635 0.935075 0.890721 La\n0.051786 0.294249 0.110030 La\n0.052267 0.294764 0.609911 La\n0.052256 0.794273 0.609605 La\n0.554111 0.292939 0.109799 La\n0.553003 0.295316 0.611430 La\n0.548738 0.794276 0.110228 La\n0.552578 0.793662 0.609584 La\n0.442850 0.205722 0.389968 La\n0.445452 0.207066 0.890576 La\n0.440967 0.705038 0.388443 La\n0.441296 0.704660 0.890335 La\n0.941519 0.204365 0.388294 La\n0.940378 0.206766 0.890435 La\n0.942017 0.705324 0.388998 La\n0.941341 0.705028 0.890944 La\n0.297633 0.567889 0.108983 Sm\n0.799721 0.065543 0.108317 Sm\n0.691054 0.433440 0.891815 Sm\n0.050652 0.793234 0.109213 Sm\n0.105285 0.094991 0.247693 Mn\n0.110130 0.099177 0.751046 Mn\n0.110043 0.598010 0.248297 Mn\n0.108968 0.596969 0.750466 Mn\n0.610566 0.096252 0.249015 Mn\n0.609618 0.098580 0.750347 Mn\n0.605936 0.596881 0.248097 Mn\n0.610040 0.596936 0.751949 Mn\n0.358697 0.403613 0.248266 Mn\n0.360965 0.402526 0.750911 Mn\n0.355887 0.900769 0.248485 Mn\n0.359581 0.903005 0.750409 Mn\n0.859266 0.401262 0.248988 Mn\n0.857628 0.402890 0.751582 Mn\n0.859600 0.901917 0.247076 Mn\n0.859548 0.902924 0.750817 Mn\n0.005204 0.999280 0.001391 Fe\n0.004914 0.000004 0.499503 Fe\n0.005357 0.501641 0.001411 Fe\n0.005279 0.499731 0.499656 Fe\n0.505567 0.999796 0.000630 Fe\n0.504560 0.999933 0.499685 Fe\n0.505375 0.500621 0.000818 Fe\n0.505310 0.499981 0.499919 Fe\n0.256866 0.252096 0.001593 Fe\n0.254952 0.249462 0.499647 Fe\n0.254188 0.751158 0.000958 Fe\n0.255186 0.749951 0.499795 Fe\n0.756049 0.249200 0.000491 Fe\n0.754963 0.249872 0.499896 Fe\n0.755733 0.750074 0.001128 Fe\n0.754641 0.749873 0.499514 Fe\n0.114729 0.116720 0.477195 O\n0.114917 0.119105 0.978096 O\n0.114994 0.617130 0.477437 O\n0.114294 0.621647 0.981466 O\n0.614815 0.116756 0.477399 O\n0.616514 0.116886 0.978522 O\n0.615343 0.617380 0.478427 O\n0.614748 0.614317 0.975622 O\n0.141130 0.388067 0.025320 O\n0.137559 0.382299 0.521687 O\n0.135208 0.882213 0.026390 O\n0.136854 0.882200 0.520764 O\n0.636523 0.380424 0.019853 O\n0.637109 0.381871 0.521684 O\n0.639183 0.884786 0.024303 O\n0.637119 0.882574 0.521538 O\n0.364879 0.110606 0.477963 O\n0.366761 0.111498 0.978680 O\n0.365516 0.611032 0.478014 O\n0.363551 0.610748 0.979403 O\n0.865310 0.111278 0.478354 O\n0.864896 0.108695 0.979894 O\n0.865477 0.610953 0.477875 O\n0.860542 0.605781 0.974766 O\n0.387834 0.395211 0.026099 O\n0.387308 0.388696 0.520939 O\n0.385131 0.889644 0.021772 O\n0.387506 0.889124 0.521981 O\n0.886228 0.388109 0.020069 O\n0.887554 0.389362 0.521770 O\n0.889351 0.892132 0.028913 O\n0.886625 0.888806 0.520635 O\n0.098661 0.119186 0.139727 O\n0.095227 0.116481 0.639256 O\n0.103595 0.619889 0.139213 O\n0.095442 0.616369 0.639429 O\n0.605697 0.115698 0.139614 O\n0.595624 0.117028 0.639100 O\n0.601035 0.617926 0.139198 O\n0.596208 0.615228 0.640307 O\n0.455603 0.384337 0.359756 O\n0.465744 0.384286 0.860749 O\n0.453002 0.883378 0.360219 O\n0.455606 0.882793 0.861202 O\n0.955865 0.382941 0.360464 O\n0.959341 0.384018 0.861676 O\n0.956102 0.883793 0.359125 O\n0.957296 0.883741 0.861935 O\n0.349148 0.270592 0.139834 O\n0.346566 0.272989 0.639376 O\n0.348454 0.770119 0.139546 O\n0.345336 0.773083 0.639343 O\n0.845334 0.269707 0.138670 O\n0.843648 0.273806 0.639898 O\n0.857313 0.769687 0.139474 O\n0.845758 0.773303 0.639506 O\n0.203859 0.224567 0.359282 O\n0.210159 0.229323 0.861552 O\n0.206397 0.727501 0.360199 O\n0.205678 0.727481 0.861232 O\n0.706472 0.226781 0.360277 O\n0.706868 0.229463 0.861080 O\n0.703533 0.726120 0.359721 O\n0.707046 0.729434 0.861723 O\n0.419177 0.070581 0.249893 O\n0.418438 0.072786 0.750295 O\n0.411779 0.573016 0.244371 O\n0.417505 0.572764 0.750099 O\n0.911566 0.072499 0.244495 O\n0.918296 0.073047 0.750550 O\n0.919369 0.571030 0.249167 O\n0.917272 0.571870 0.750459 O\n0.168068 0.428222 0.249972 O\n0.169499 0.427768 0.750828 O\n0.161690 0.922854 0.244349 O\n0.168014 0.928407 0.750288 O\n0.667850 0.428280 0.249731 O\n0.667650 0.427669 0.755877 O\n0.669032 0.926444 0.249727 O\n0.668025 0.928438 0.750020 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.99916900047493,
"density_atomic": 0.06896752084252561,
"volume": 2087.9393407339808,
"volume_molar": 8.731850422390023,
"formula_full": "La28 Sm4 Mn16 Fe16 O80",
"formula_reduced": "La7SmMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1242.52180371,
"energy_per_atom": -8.628623636875,
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"energy_uncorrected": -1124.77780371,
"band_gap": 0.9926000000000004,
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"updated_at": "2021-11-28T01:34:33.686000Z",
"spacegroup": 1
},
{
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{
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}