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{
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"results": [
{
"id": "mp-1026679",
"created_at": "2022-09-04T14:45:28.124904Z",
"structure_string": "Rb1 Mg14 Ga1\n1.0\n6.523725 -0.032251 0.000000\n-3.289793 5.698088 0.000000\n0.000000 0.000000 10.620967\nRb Mg Ga\n1 14 1\ndirect\n0.159777 0.329888 0.125000 Rb\n0.168990 0.334494 0.625000 Mg\n0.164782 0.832390 0.625000 Mg\n0.656233 0.320862 0.125000 Mg\n0.667775 0.337189 0.625000 Mg\n0.656233 0.835370 0.125000 Mg\n0.667775 0.830584 0.625000 Mg\n0.335663 0.157013 0.387438 Mg\n0.335663 0.157013 0.862562 Mg\n0.335663 0.678651 0.387438 Mg\n0.335663 0.678651 0.862562 Mg\n0.820075 0.160038 0.392518 Mg\n0.820075 0.160038 0.857482 Mg\n0.837174 0.668588 0.365296 Mg\n0.837174 0.668588 0.884704 Mg\n0.201286 0.850643 0.125000 Ga\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.089829632250707,
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"volume": 393.68377291254234,
"volume_molar": 14.817619346295032,
"formula_full": "Rb1 Mg14 Ga1",
"formula_reduced": "RbMg14Ga",
"formula_anonymous": "ABC14",
"energy": -24.64359953,
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"updated_at": "2021-11-28T01:37:01.633000Z",
"spacegroup": 38
},
{
"id": "mp-531066",
"created_at": "2022-09-04T14:45:28.127591Z",
"structure_string": "Ti3 Fe33 O48\n1.0\n5.229965 -0.011988 3.017645\n3.513918 9.843001 6.036651\n0.011476 0.010587 18.086062\nTi Fe O\n3 33 48\ndirect\n0.501086 0.250440 0.165965 Ti\n0.499122 0.500016 0.500132 Ti\n0.000330 0.749734 0.833200 Ti\n0.126036 0.065339 0.041206 Fe\n0.499814 0.248548 0.996717 Fe\n0.129999 0.059878 0.374511 Fe\n0.125864 0.562183 0.041404 Fe\n0.503023 0.994948 0.165903 Fe\n0.008767 0.245739 0.499578 Fe\n0.491130 0.750721 0.002592 Fe\n0.118536 0.063292 0.710798 Fe\n0.498875 0.000254 0.500422 Fe\n0.498452 0.251093 0.336130 Fe\n0.498464 0.504874 0.166997 Fe\n0.121548 0.564064 0.376078 Fe\n0.998817 0.251058 0.166758 Fe\n0.500796 0.749928 0.166081 Fe\n0.499876 0.245576 0.500052 Fe\n0.501468 0.247273 0.669227 Fe\n0.127582 0.560341 0.709439 Fe\n0.501133 0.753444 0.330382 Fe\n0.491630 0.004684 0.834549 Fe\n0.874987 0.437136 0.291640 Fe\n0.499371 0.250292 0.833774 Fe\n0.001285 0.750096 0.165884 Fe\n0.498893 0.753473 0.501050 Fe\n0.508626 0.749026 0.664413 Fe\n0.874521 0.434566 0.625665 Fe\n0.508070 0.495681 0.831867 Fe\n0.873048 0.938778 0.291036 Fe\n0.999745 0.250770 0.833341 Fe\n0.990722 0.753369 0.501213 Fe\n0.501126 0.749316 0.833127 Fe\n0.878068 0.436011 0.957027 Fe\n0.874204 0.939495 0.625186 Fe\n0.875556 0.938445 0.956172 Fe\n0.254397 0.129960 0.086370 O\n0.268517 0.133086 0.241286 O\n0.266879 0.363648 0.087202 O\n0.726465 0.134495 0.087068 O\n0.273672 0.366848 0.244056 O\n0.258949 0.626434 0.084668 O\n0.257518 0.128376 0.417504 O\n0.250866 0.128849 0.579715 O\n0.256089 0.868824 0.083882 O\n0.733483 0.137696 0.243826 O\n0.252761 0.367565 0.419458 O\n0.252871 0.628466 0.245225 O\n0.736159 0.367556 0.089899 O\n0.745113 0.370853 0.247521 O\n0.736954 0.126909 0.417838 O\n0.734382 0.627426 0.084062 O\n0.264420 0.873069 0.248486 O\n0.257201 0.128127 0.751970 O\n0.272130 0.378691 0.580047 O\n0.265228 0.620463 0.422967 O\n0.741719 0.136408 0.582348 O\n0.268966 0.135464 0.908872 O\n0.269973 0.362050 0.756834 O\n0.743632 0.633736 0.248414 O\n0.266178 0.619260 0.576633 O\n0.258105 0.862894 0.419348 O\n0.732521 0.379166 0.424937 O\n0.745819 0.873774 0.087213 O\n0.734131 0.379067 0.577748 O\n0.743611 0.872931 0.247432 O\n0.722382 0.135586 0.757578 O\n0.724457 0.620488 0.422803 O\n0.267002 0.871419 0.582538 O\n0.274279 0.366484 0.909270 O\n0.240734 0.633612 0.755038 O\n0.744898 0.631142 0.582121 O\n0.732925 0.136787 0.909424 O\n0.731569 0.364193 0.757677 O\n0.242666 0.630790 0.908875 O\n0.239603 0.863548 0.756075 O\n0.746368 0.870846 0.421982 O\n0.743215 0.872461 0.582809 O\n0.739445 0.371765 0.915318 O\n0.732142 0.626095 0.752781 O\n0.271105 0.873057 0.913170 O\n0.760706 0.635185 0.911200 O\n0.757528 0.868713 0.758057 O\n0.759702 0.865854 0.910938 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.9115928861185605,
"density_atomic": 0.09020207367913902,
"volume": 931.2424490239478,
"volume_molar": 6.676277511558735,
"formula_full": "Ti3 Fe33 O48",
"formula_reduced": "TiFe11O16",
"formula_anonymous": "AB11C16",
"energy": -687.08160933,
"energy_per_atom": -8.179542968214285,
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"energy_uncorrected": -579.65760933,
"band_gap": 0.5914000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 149.9993758,
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"updated_at": "2021-11-28T01:36:59.465000Z",
"spacegroup": 1
},
{
"id": "mp-23679",
"created_at": "2022-09-04T14:45:28.128369Z",
"structure_string": "Pu2 H6\n1.0\n1.861260 -3.223798 0.000000\n1.861260 3.223798 0.000000\n0.000000 0.000000 6.688107\nPu H\n2 6\ndirect\n0.666667 0.333333 0.750000 Pu\n0.333333 0.666667 0.250000 Pu\n0.333333 0.666667 0.905704 H\n0.666667 0.333333 0.405704 H\n0.000000 0.000000 0.250000 H\n0.000000 0.000000 0.750000 H\n0.333333 0.666667 0.594296 H\n0.666667 0.333333 0.094296 H\n",
"nsites": 8,
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"elements": [
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"H"
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"chemical_system": "H-Pu",
"density": 10.22138749218223,
"density_atomic": 0.09967400595083786,
"volume": 80.26164819688128,
"volume_molar": 6.041836788390241,
"formula_full": "Pu2 H6",
"formula_reduced": "PuH3",
"formula_anonymous": "AB3",
"energy": -52.83822282,
"energy_per_atom": -6.6047778525,
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"energy_uncorrected": -51.76422282,
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"updated_at": "2021-11-28T01:37:07.690000Z",
"spacegroup": 194
},
{
"id": "mp-727164",
"created_at": "2022-09-04T14:45:28.129999Z",
"structure_string": "Sb4 S8 N4\n1.0\n-6.122399 0.000000 0.000000\n-1.968406 -7.054112 0.000000\n-2.408594 -0.938188 10.178853\nSb S N\n4 8 4\ndirect\n0.165643 0.177630 0.372337 Sb\n0.834357 0.822370 0.627663 Sb\n0.572121 0.165365 0.099152 Sb\n0.427879 0.834635 0.900848 Sb\n0.615825 0.161031 0.668549 S\n0.384175 0.838969 0.331451 S\n0.122689 0.230689 0.796598 S\n0.877311 0.769311 0.203402 S\n0.529401 0.282006 0.313565 S\n0.470599 0.717994 0.686435 S\n0.148687 0.236537 0.131988 S\n0.851313 0.763463 0.868012 S\n0.069910 0.329657 0.669732 N\n0.930090 0.670343 0.330268 N\n0.412943 0.124169 0.803940 N\n0.587057 0.875831 0.196060 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sb",
"S",
"N"
],
"chemical_system": "N-S-Sb",
"density": 3.020312574593644,
"density_atomic": 0.03639629362503046,
"volume": 439.6052016954957,
"volume_molar": 16.546027521490412,
"formula_full": "Sb4 S8 N4",
"formula_reduced": "SbS2N",
"formula_anonymous": "ABC2",
"energy": -79.53106463,
"energy_per_atom": -4.970691539375,
"energy_above_hull": null,
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"energy_uncorrected": -78.08706463,
"band_gap": 1.3671000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.788000Z",
"spacegroup": 2
},
{
"id": "mp-1234306",
"created_at": "2022-09-04T14:45:28.135605Z",
"structure_string": "Mg1 Zn2 Bi6 Ru8 O27\n1.0\n-5.273587 -5.215901 0.000804\n-0.025654 0.026393 -10.341998\n5.240691 -5.183187 0.025205\nMg Zn Bi Ru O\n1 2 6 8 27\ndirect\n0.520851 0.760885 0.502365 Mg\n0.812585 0.277718 0.725765 Zn\n0.920947 0.995924 0.581992 Zn\n0.217283 0.763686 0.239668 Bi\n0.766927 0.237093 0.238839 Bi\n0.225244 0.761887 0.764059 Bi\n0.501918 0.488419 0.984493 Bi\n0.002866 0.490196 0.001205 Bi\n0.486467 0.050766 0.515721 Bi\n0.248997 0.253330 0.245129 Ru\n0.758602 0.745449 0.761631 Ru\n0.759757 0.749087 0.238398 Ru\n0.242651 0.251798 0.749869 Ru\n0.501633 0.993869 0.005084 Ru\n0.006759 0.502368 0.497979 Ru\n0.993708 0.004942 0.999987 Ru\n0.500485 0.489254 0.499851 Ru\n0.246428 0.917433 0.999194 O\n0.754242 0.408826 0.514578 O\n0.244534 0.334020 0.998675 O\n0.768086 0.836902 0.503409 O\n0.559675 0.624418 0.310130 O\n0.008409 0.129732 0.771177 O\n0.957920 0.626183 0.701813 O\n0.441068 0.121338 0.202061 O\n0.548047 0.621740 0.702281 O\n0.042246 0.142622 0.174619 O\n0.959335 0.627103 0.294786 O\n0.415253 0.109833 0.801970 O\n0.743398 0.068692 0.019720 O\n0.255410 0.568207 0.492448 O\n0.747150 0.663314 0.000446 O\n0.254223 0.182407 0.496633 O\n0.443832 0.372563 0.708204 O\n0.954973 0.872801 0.183587 O\n0.038349 0.376900 0.288665 O\n0.552532 0.870539 0.797935 O\n0.455622 0.370939 0.292514 O\n0.956822 0.873343 0.803631 O\n0.054722 0.383180 0.706142 O\n0.550637 0.869540 0.198845 O\n0.754241 0.347808 0.980302 O\n0.304916 0.881760 0.502769 O\n0.251735 0.624937 0.001428 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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],
"chemical_system": "Bi-Mg-O-Ru-Zn",
"density": 7.781825471902479,
"density_atomic": 0.07782391542760497,
"volume": 565.3789038785978,
"volume_molar": 7.7381621406623315,
"formula_full": "Mg1 Zn2 Bi6 Ru8 O27",
"formula_reduced": "MgZn2Bi6Ru8O27",
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"energy": -300.93961334,
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"updated_at": "2021-11-28T01:36:57.898000Z",
"spacegroup": 1
},
{
"id": "mp-776769",
"created_at": "2022-09-04T14:45:28.147264Z",
"structure_string": "Li4 Fe4 P6 O24\n1.0\n4.423990 7.508579 0.000000\n-4.423990 7.508579 0.000000\n0.000000 5.114047 7.125800\nLi Fe P O\n4 4 6 24\ndirect\n0.684478 0.825893 0.443022 Li\n0.174107 0.315522 0.056978 Li\n0.825893 0.684478 0.943022 Li\n0.315522 0.174107 0.556978 Li\n0.857216 0.364462 0.425433 Fe\n0.635538 0.142784 0.074567 Fe\n0.364462 0.857216 0.925433 Fe\n0.142784 0.635538 0.574567 Fe\n0.966024 0.033976 0.250000 P\n0.033976 0.966024 0.750000 P\n0.542814 0.746420 0.245490 P\n0.253580 0.457186 0.254510 P\n0.746420 0.542814 0.745490 P\n0.457186 0.253580 0.754510 P\n0.865746 0.994464 0.926666 O\n0.693478 0.376407 0.911995 O\n0.948442 0.218114 0.253761 O\n0.468165 0.196474 0.947671 O\n0.994464 0.865746 0.426666 O\n0.781886 0.051558 0.246239 O\n0.732308 0.585217 0.239382 O\n0.565174 0.903740 0.262215 O\n0.414783 0.267692 0.260618 O\n0.803526 0.531835 0.552329 O\n0.903740 0.565174 0.762215 O\n0.623593 0.306522 0.588005 O\n0.376407 0.693478 0.411995 O\n0.096260 0.434826 0.237785 O\n0.196474 0.468165 0.447671 O\n0.585217 0.732308 0.739382 O\n0.434826 0.096260 0.737785 O\n0.267692 0.414783 0.760618 O\n0.218114 0.948442 0.753761 O\n0.005536 0.134254 0.573334 O\n0.531835 0.803526 0.052329 O\n0.051558 0.781886 0.746239 O\n0.306522 0.623593 0.088005 O\n0.134254 0.005536 0.073334 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.879665333561312,
"density_atomic": 0.08026904223531676,
"volume": 473.4079159509488,
"volume_molar": 7.502445017775954,
"formula_full": "Li4 Fe4 P6 O24",
"formula_reduced": "Li2Fe2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -283.30561561,
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"updated_at": "2021-11-28T01:37:03.436000Z",
"spacegroup": 15
},
{
"id": "mp-1235953",
"created_at": "2022-09-04T14:45:28.166754Z",
"structure_string": "K2 Li1 Nb2 P2 C2 O14\n1.0\n10.519965 0.204456 -0.018358\n0.144258 6.605341 0.006942\n0.235784 0.006047 5.277654\nK Li Nb P C O\n2 1 2 2 2 14\ndirect\n0.225603 0.400190 0.253050 K\n0.775091 0.905371 0.755064 K\n0.091674 0.897046 0.264643 Li\n0.360325 0.793122 0.794255 Nb\n0.659429 0.279945 0.219982 Nb\n0.441115 0.283731 0.721712 P\n0.573691 0.779474 0.294206 P\n0.115082 0.775331 0.705944 C\n0.900367 0.212943 0.267359 C\n0.017168 0.166311 0.290345 O\n0.156527 0.781471 0.939019 O\n0.209444 0.784562 0.526744 O\n0.351233 0.104847 0.776789 O\n0.356114 0.477181 0.789407 O\n0.455066 0.784643 0.133408 O\n0.480132 0.288511 0.436481 O\n0.537755 0.781719 0.580008 O\n0.558100 0.267091 0.886374 O\n0.658921 0.961470 0.232402 O\n0.659625 0.585827 0.229547 O\n0.817509 0.239402 0.461808 O\n0.847259 0.235382 0.046522 O\n0.002770 0.762214 0.644931 O\n",
"nsites": 23,
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"elements": [
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"Nb",
"P",
"C",
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],
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"density": 2.6312299838509308,
"density_atomic": 0.06273761929095673,
"volume": 366.60619672757207,
"volume_molar": 9.598930957311698,
"formula_full": "K2 Li1 Nb2 P2 C2 O14",
"formula_reduced": "K2LiNb2P2(CO7)2",
"formula_anonymous": "AB2C2D2E2F14",
"energy": -178.55953832999998,
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"updated_at": "2021-11-28T01:37:01.168000Z",
"spacegroup": 1
},
{
"id": "mp-567156",
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