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{
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"results": [
{
"id": "mp-1181651",
"created_at": "2022-09-04T14:39:13.549416Z",
"structure_string": "Fe2 C8 S4 N6 O10\n1.0\n8.556998 0.244982 -0.024590\n4.135129 11.637134 0.867501\n-0.482681 -0.147896 6.888636\nFe C S N O\n2 8 4 6 10\ndirect\n0.353363 0.971631 0.913398 Fe\n0.646637 0.028369 0.086602 Fe\n0.193718 0.655993 0.655919 C\n0.806282 0.344007 0.344081 C\n0.312204 0.647670 0.528637 C\n0.687796 0.352330 0.471363 C\n0.234640 0.753402 0.604500 C\n0.765360 0.246598 0.395500 C\n0.995389 0.590316 0.832440 C\n0.004611 0.409684 0.167560 C\n0.635330 0.859695 0.963894 S\n0.364670 0.140305 0.036106 S\n0.657696 0.728137 0.236351 S\n0.342304 0.271863 0.763649 S\n0.277829 0.995364 0.652095 N\n0.722171 0.004636 0.347905 N\n0.212917 0.914782 0.035034 N\n0.787083 0.085218 0.964966 N\n0.098657 0.616846 0.755713 N\n0.901343 0.383154 0.244287 N\n0.595971 0.649240 0.133873 O\n0.404029 0.350760 0.866127 O\n0.836812 0.693341 0.287350 O\n0.163188 0.306659 0.712650 O\n0.547155 0.803980 0.366507 O\n0.452845 0.196020 0.633493 O\n0.251297 0.027342 0.489574 O\n0.748703 0.972658 0.510426 O\n0.135860 0.880825 0.136969 O\n0.864140 0.119175 0.863031 O\n",
"nsites": 30,
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"elements": [
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"C",
"S",
"N",
"O"
],
"chemical_system": "C-Fe-N-O-S",
"density": 1.416810945424399,
"density_atomic": 0.0441269392749095,
"volume": 679.8568061360636,
"volume_molar": 13.647311277318021,
"formula_full": "Fe2 C8 S4 N6 O10",
"formula_reduced": "FeC4S2N3O5",
"formula_anonymous": "AB2C3D4E5",
"energy": -203.45679827,
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"updated_at": "2021-11-28T01:34:35.102000Z",
"spacegroup": 2
},
{
"id": "mp-1026816",
"created_at": "2022-09-04T14:39:13.550888Z",
"structure_string": "Li1 Mg14 Cr1\n1.0\n6.355738 -0.000000 0.000000\n-3.177869 5.504230 0.000000\n0.000000 -0.000000 10.064978\nLi Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Li\n0.167648 0.833824 0.125000 Mg\n0.167888 0.833943 0.625000 Mg\n0.666176 0.332352 0.125000 Mg\n0.666057 0.332112 0.625000 Mg\n0.666176 0.833824 0.125000 Mg\n0.666057 0.833943 0.625000 Mg\n0.330999 0.169001 0.376535 Mg\n0.330999 0.169001 0.873465 Mg\n0.330999 0.662000 0.376535 Mg\n0.330999 0.662000 0.873465 Mg\n0.838000 0.169001 0.376535 Mg\n0.838000 0.169001 0.873465 Mg\n0.833333 0.666667 0.373994 Mg\n0.833333 0.666667 0.876006 Mg\n0.166667 0.333333 0.625000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Cr"
],
"chemical_system": "Cr-Li-Mg",
"density": 1.882660301604355,
"density_atomic": 0.045440656114356805,
"volume": 352.1075919268001,
"volume_molar": 13.252759257798937,
"formula_full": "Li1 Mg14 Cr1",
"formula_reduced": "LiMg14Cr",
"formula_anonymous": "ABC14",
"energy": -32.87113462,
"energy_per_atom": -2.05444591375,
"energy_above_hull": null,
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"energy_uncorrected": -32.87113462,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.145000Z",
"spacegroup": 187
},
{
"id": "mp-1312000",
"created_at": "2022-09-04T14:39:06.602768Z",
"structure_string": "La8 Fe2 Se12 O2\n1.0\n9.833178 -0.012085 0.018568\n-4.926420 8.488495 -0.037740\n0.014070 -0.023621 7.117372\nLa Fe Se O\n8 2 12 2\ndirect\n0.801150 0.601919 0.161002 La\n0.333275 0.666728 0.207392 La\n0.399433 0.199412 0.159168 La\n0.199300 0.798553 0.661260 La\n0.599841 0.798755 0.660988 La\n0.198805 0.397688 0.658498 La\n0.668180 0.334624 0.707133 La\n0.799325 0.200439 0.158359 La\n0.001334 0.998779 0.999762 Fe\n0.001782 0.004634 0.499219 Fe\n0.123568 0.248285 0.260186 Se\n0.124931 0.877114 0.268912 Se\n0.530288 0.469813 0.445880 Se\n0.940692 0.470851 0.444737 Se\n0.875209 0.123275 0.761001 Se\n0.752537 0.877780 0.264221 Se\n0.529706 0.060007 0.444610 Se\n0.246905 0.122769 0.763999 Se\n0.059714 0.529430 0.945528 Se\n0.469695 0.939918 0.945499 Se\n0.469267 0.529423 0.945321 Se\n0.875187 0.750349 0.765785 Se\n0.666741 0.333924 0.043134 O\n0.333134 0.665530 0.543361 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-La-O-Se",
"density": 6.160666874092095,
"density_atomic": 0.0404280977792207,
"volume": 593.6465309613345,
"volume_molar": 14.895929046395226,
"formula_full": "La8 Fe2 Se12 O2",
"formula_reduced": "La4FeSe6O",
"formula_anonymous": "ABC4D6",
"energy": -161.89276339,
"energy_per_atom": -6.745531807916667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.667000Z",
"spacegroup": 8
},
{
"id": "mp-1232997",
"created_at": "2022-09-04T14:39:08.017062Z",
"structure_string": "Li1 Cu1 P4 Ru2 O14\n1.0\n4.943839 -0.039642 0.174932\n-2.070087 -6.494246 0.275745\n0.003182 0.136966 -8.440760\nLi Cu P Ru O\n1 1 4 2 14\ndirect\n0.462414 0.204311 0.828131 Li\n0.985251 0.004309 0.488072 Cu\n0.397793 0.755566 0.807833 P\n0.611769 0.249163 0.191542 P\n0.023611 0.657967 0.268518 P\n0.969935 0.346717 0.727999 P\n0.495543 0.503045 0.496420 Ru\n0.995414 0.999152 0.004032 Ru\n0.139887 0.832070 0.162824 O\n0.856267 0.175571 0.839140 O\n0.490605 0.755408 0.635911 O\n0.504763 0.248613 0.360377 O\n0.193221 0.526367 0.834957 O\n0.797813 0.479412 0.159393 O\n0.220775 0.907670 0.823736 O\n0.800871 0.106477 0.181461 O\n0.254950 0.570857 0.325101 O\n0.714592 0.414226 0.676789 O\n0.630679 0.778290 0.936965 O\n0.379934 0.215492 0.056406 O\n0.138359 0.280176 0.592378 O\n0.852220 0.720624 0.406704 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Li-O-P-Ru",
"density": 3.7956782503087183,
"density_atomic": 0.08104227735542661,
"volume": 271.4632500209087,
"volume_molar": 7.430863194513568,
"formula_full": "Li1 Cu1 P4 Ru2 O14",
"formula_reduced": "LiCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -162.07723895,
"energy_per_atom": -7.367147225,
"energy_above_hull": null,
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"energy_uncorrected": -152.45923895,
"band_gap": 0.0648000000000004,
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"total_magnetization": 0.0039708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.127000Z",
"spacegroup": 1
},
{
"id": "mp-1233808",
"created_at": "2022-09-04T14:39:13.558073Z",
"structure_string": "Mg1 Mn4 Cu2 P6 O24\n1.0\n9.961936 -0.283376 -0.192293\n4.751451 6.904797 -0.340967\n4.798373 1.977165 6.644712\nMg Mn Cu P O\n1 4 2 6 24\ndirect\n0.253351 0.215642 0.278013 Mg\n0.113397 0.155727 0.110939 Mn\n0.381315 0.387760 0.349419 Mn\n0.675688 0.647021 0.629797 Mn\n0.822353 0.873780 0.851166 Mn\n0.981711 0.989617 0.002221 Cu\n0.517717 0.498011 0.510160 Cu\n0.021862 0.760577 0.425904 P\n0.474846 0.074283 0.741286 P\n0.748524 0.468466 0.033223 P\n0.251608 0.536095 0.963752 P\n0.549309 0.928349 0.268253 P\n0.955885 0.230943 0.568909 P\n0.096939 0.276791 0.540975 O\n0.307977 0.469638 0.135587 O\n0.056235 0.919436 0.216556 O\n0.470815 0.115665 0.336744 O\n0.927164 0.862973 0.588178 O\n0.202585 0.614966 0.439567 O\n0.294766 0.057731 0.889010 O\n0.437473 0.285359 0.585023 O\n0.198836 0.361334 0.025401 O\n0.599352 0.464815 0.243656 O\n0.092837 0.728649 0.964757 O\n0.410007 0.950687 0.224154 O\n0.581758 0.065653 0.822945 O\n0.899388 0.259219 0.031137 O\n0.408130 0.542078 0.768171 O\n0.830977 0.607263 0.978523 O\n0.582532 0.730919 0.432471 O\n0.726085 0.925103 0.097796 O\n0.776121 0.396582 0.582663 O\n0.030726 0.165389 0.381222 O\n0.568460 0.912158 0.638591 O\n0.929041 0.060955 0.762795 O\n0.665299 0.526549 0.895306 O\n0.916072 0.676006 0.435729 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Mg",
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-Mn-O-P",
"density": 3.270613251280236,
"density_atomic": 0.07744665197519898,
"volume": 477.74821837164296,
"volume_molar": 7.775856807765546,
"formula_full": "Mg1 Mn4 Cu2 P6 O24",
"formula_reduced": "MgMn4Cu2(PO4)6",
"formula_anonymous": "AB2C4D6E24",
"energy": -282.33955693,
"energy_per_atom": -7.630798835945947,
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"band_gap": 0.4451,
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"updated_at": "2021-11-28T01:34:26.376000Z",
"spacegroup": 1
},
{
"id": "mp-761188",
"created_at": "2022-09-04T14:39:08.954548Z",
"structure_string": "Li4 V12 Co8 O48\n1.0\n8.876105 0.000000 0.000000\n0.000000 8.589747 0.000000\n0.000000 8.526683 12.110688\nLi V Co O\n4 12 8 48\ndirect\n0.216574 0.995671 0.185110 Li\n0.716574 0.004329 0.314890 Li\n0.283426 0.995671 0.685110 Li\n0.783426 0.004329 0.814890 Li\n0.749425 0.537720 0.491552 V\n0.615455 0.259252 0.855629 V\n0.884690 0.971651 0.138691 V\n0.115455 0.740748 0.644371 V\n0.384690 0.028349 0.361309 V\n0.249425 0.462280 0.008448 V\n0.750575 0.537720 0.991552 V\n0.615310 0.971651 0.638691 V\n0.884545 0.259252 0.355629 V\n0.115310 0.028349 0.861309 V\n0.384545 0.740748 0.144371 V\n0.250575 0.462280 0.508448 V\n0.974751 0.366002 0.886303 Co\n0.474751 0.633998 0.613697 Co\n0.027809 0.872200 0.379489 Co\n0.527809 0.127800 0.120511 Co\n0.472191 0.872200 0.879489 Co\n0.972191 0.127800 0.620511 Co\n0.525249 0.366002 0.386303 Co\n0.025249 0.633998 0.113697 Co\n0.110540 0.179413 0.902181 O\n0.340556 0.465972 0.612084 O\n0.118527 0.640960 0.438646 O\n0.421977 0.898950 0.181754 O\n0.629348 0.515775 0.590705 O\n0.814318 0.271834 0.850441 O\n0.562255 0.153775 0.990313 O\n0.011506 0.891901 0.246605 O\n0.706523 0.991867 0.181633 O\n0.833910 0.763556 0.422640 O\n0.524354 0.472397 0.766699 O\n0.024354 0.527603 0.733301 O\n0.443116 0.798257 0.463441 O\n0.943116 0.201743 0.036559 O\n0.333910 0.236444 0.077360 O\n0.206523 0.008133 0.318367 O\n0.062255 0.846225 0.509687 O\n0.314318 0.728166 0.649559 O\n0.129348 0.484225 0.909295 O\n0.511506 0.108099 0.253395 O\n0.840556 0.534028 0.887916 O\n0.610540 0.820587 0.597819 O\n0.921977 0.101050 0.318246 O\n0.618527 0.359040 0.061354 O\n0.381473 0.640960 0.938646 O\n0.078023 0.898950 0.681754 O\n0.389460 0.179413 0.402181 O\n0.159444 0.465972 0.112084 O\n0.488494 0.891901 0.746605 O\n0.870652 0.515775 0.090705 O\n0.685682 0.271834 0.350441 O\n0.937745 0.153775 0.490313 O\n0.793477 0.991867 0.681633 O\n0.666090 0.763556 0.922640 O\n0.056884 0.798257 0.963441 O\n0.556884 0.201743 0.536559 O\n0.975646 0.472397 0.266699 O\n0.475646 0.527603 0.233301 O\n0.166090 0.236444 0.577360 O\n0.293477 0.008133 0.818367 O\n0.988494 0.108099 0.753395 O\n0.437745 0.846225 0.009687 O\n0.185682 0.728166 0.149559 O\n0.370652 0.484225 0.409295 O\n0.578023 0.101050 0.818246 O\n0.881473 0.359040 0.561354 O\n0.659444 0.534028 0.387916 O\n0.889460 0.820587 0.097819 O\n",
"nsites": 72,
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"elements": [
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"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 3.3782235946132912,
"density_atomic": 0.07797598636174952,
"volume": 923.361195663169,
"volume_molar": 7.723070961952091,
"formula_full": "Li4 V12 Co8 O48",
"formula_reduced": "LiV3(CoO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -542.72823249,
"energy_per_atom": -7.537892117916666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:40.831000Z",
"spacegroup": 14
},
{
"id": "mp-1030631",
"created_at": "2022-09-04T14:39:15.638984Z",
"structure_string": "Mg3 Mn1 O4\n1.0\n4.337099 0.000000 0.000000\n0.000000 4.337099 0.000000\n0.000000 0.000000 4.337099\nMg Mn O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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"Mn",
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],
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"density": 3.9049399012256973,
"density_atomic": 0.09806002060675192,
"volume": 81.5826873225148,
"volume_molar": 6.141280332940646,
"formula_full": "Mg3 Mn1 O4",
"formula_reduced": "Mg3MnO4",
"formula_anonymous": "AB3C4",
"energy": -55.76421404,
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"updated_at": "2021-11-28T01:34:41.168000Z",
"spacegroup": 221
},
{
"id": "mp-1220017",
"created_at": "2022-09-04T14:39:09.060545Z",
"structure_string": "Nd1 Nb4 O12\n1.0\n3.928255 -3.967743 0.000000\n3.928255 3.967743 0.000000\n0.000000 0.000000 7.957072\nNd Nb O\n1 4 12\ndirect\n0.258148 0.741852 0.000000 Nd\n0.249516 0.247030 0.740936 Nb\n0.752970 0.750484 0.740936 Nb\n0.752970 0.750484 0.259064 Nb\n0.249516 0.247030 0.259064 Nb\n0.210219 0.212859 0.500000 O\n0.787141 0.789781 0.500000 O\n0.012695 0.987305 0.802874 O\n0.012695 0.987305 0.197126 O\n0.282446 0.297347 0.000000 O\n0.702653 0.717554 0.000000 O\n0.489288 0.990369 0.772080 O\n0.009631 0.510712 0.227920 O\n0.489288 0.990369 0.227920 O\n0.009631 0.510712 0.772080 O\n0.493446 0.506554 0.728417 O\n0.493446 0.506554 0.271583 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 4.738819599310692,
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"volume": 248.0427225435961,
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"formula_full": "Nd1 Nb4 O12",
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},
{
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