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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10366",
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"results": [
{
"id": "mp-685330",
"created_at": "2022-09-04T14:39:41.118992Z",
"structure_string": "Mn12 Cu6 O24\n1.0\n3.029526 -5.247292 0.000000\n3.029526 5.247292 0.000000\n0.000000 0.000000 14.784085\nMn Cu O\n12 6 24\ndirect\n0.000000 0.000000 0.002294 Mn\n0.167694 0.832306 0.791595 Mn\n0.664612 0.832306 0.791595 Mn\n0.666667 0.333333 0.669465 Mn\n0.167694 0.335388 0.791595 Mn\n0.834634 0.165366 0.457901 Mn\n0.330731 0.165366 0.457901 Mn\n0.834634 0.669269 0.457901 Mn\n0.499729 0.500271 0.126164 Mn\n0.000541 0.500271 0.126164 Mn\n0.666667 0.333333 0.292688 Mn\n0.499729 0.999459 0.126164 Mn\n0.666667 0.333333 0.915485 Cu\n0.333333 0.666667 0.580383 Cu\n0.333333 0.666667 0.958101 Cu\n0.000000 0.000000 0.249761 Cu\n0.000000 0.000000 0.623679 Cu\n0.333333 0.666667 0.333592 Cu\n0.485477 0.970954 0.865979 O\n0.029046 0.514523 0.865979 O\n0.333333 0.666667 0.714041 O\n0.152801 0.305602 0.532408 O\n0.849351 0.150649 0.717049 O\n0.485477 0.514523 0.865979 O\n0.000000 0.000000 0.866010 O\n0.694398 0.847199 0.532408 O\n0.301297 0.150649 0.717049 O\n0.000000 0.000000 0.383195 O\n0.817183 0.634367 0.203149 O\n0.515637 0.484363 0.380259 O\n0.849351 0.698703 0.717049 O\n0.152801 0.847199 0.532408 O\n0.666667 0.333333 0.530551 O\n0.365633 0.182817 0.203149 O\n0.968725 0.484363 0.380259 O\n0.666667 0.333333 0.049604 O\n0.817183 0.182817 0.203149 O\n0.515637 0.031275 0.380259 O\n0.181807 0.818193 0.052010 O\n0.333333 0.666667 0.201613 O\n0.636385 0.818193 0.052010 O\n0.181807 0.363615 0.052010 O\n",
"nsites": 42,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.032487658510531,
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"volume": 470.03950790621064,
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"formula_full": "Mn12 Cu6 O24",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -322.3290602,
"energy_per_atom": -7.674501433333334,
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"energy_uncorrected": -285.8250602,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 46.6998451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.290000Z",
"spacegroup": 156
},
{
"id": "mp-772554",
"created_at": "2022-09-04T14:48:05.859670Z",
"structure_string": "Li4 Nb3 V5 O16\n1.0\n6.062467 0.004308 0.061465\n-3.027512 5.243630 -0.000318\n0.100986 0.057778 9.854693\nLi Nb V O\n4 3 5 16\ndirect\n0.332983 0.666513 0.898292 Li\n0.016838 0.008431 0.994609 Li\n0.018159 0.009084 0.494593 Li\n0.669125 0.334603 0.386735 Li\n0.660992 0.830545 0.214905 Nb\n0.821969 0.649009 0.713810 Nb\n0.822010 0.173068 0.713804 Nb\n0.169687 0.828460 0.213371 V\n0.321219 0.660619 0.485505 V\n0.169747 0.341186 0.213369 V\n0.345438 0.172737 0.710954 V\n0.658331 0.329182 0.993665 V\n0.155119 0.823443 0.599480 O\n0.036775 0.518387 0.334085 O\n0.346703 0.673355 0.100416 O\n0.993633 0.996779 0.312546 O\n0.994849 0.997475 0.810783 O\n0.155132 0.331714 0.599490 O\n0.481212 0.958964 0.341060 O\n0.481185 0.522249 0.341049 O\n0.327515 0.163726 0.102816 O\n0.672645 0.836336 0.601335 O\n0.526140 0.489013 0.844342 O\n0.526139 0.037178 0.844334 O\n0.671692 0.335848 0.586914 O\n0.830575 0.672078 0.102921 O\n0.963500 0.481803 0.849732 O\n0.830683 0.158517 0.102927 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.330365545734925,
"density_atomic": 0.08935424937111794,
"volume": 313.3594674799033,
"volume_molar": 6.739624363009358,
"formula_full": "Li4 Nb3 V5 O16",
"formula_reduced": "Li4Nb3V5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -236.1622428,
"energy_per_atom": -8.434365814285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -216.6702428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.056000Z",
"spacegroup": 8
},
{
"id": "mp-1207539",
"created_at": "2022-09-04T14:43:12.467458Z",
"structure_string": "Zn4 P6 H20 C2 N6 O24\n1.0\n5.242386 0.000000 -0.015841\n0.000000 7.935015 0.000000\n-0.015886 0.000000 16.679837\nZn P H C N O\n4 6 20 2 6 24\ndirect\n0.303800 0.002757 0.079124 Zn\n0.696200 0.502757 0.920876 Zn\n0.299141 0.224899 0.414534 Zn\n0.700859 0.724899 0.585466 Zn\n0.204709 0.601311 0.499249 P\n0.795291 0.101311 0.500751 P\n0.046174 0.121758 0.246426 P\n0.953826 0.621758 0.753574 P\n0.196274 0.618953 0.010797 P\n0.803725 0.118953 0.989203 P\n0.144349 0.031997 0.830445 H\n0.855651 0.531997 0.169555 H\n0.782493 0.034399 0.338560 H\n0.217507 0.534399 0.661440 H\n0.180657 0.345036 0.041130 H\n0.819343 0.845036 0.958870 H\n0.317835 0.768320 0.230197 H\n0.682165 0.268320 0.769803 H\n0.898215 0.464969 0.306844 H\n0.101785 0.964969 0.693156 H\n0.597451 0.650077 0.136897 H\n0.402549 0.150077 0.863103 H\n0.333848 0.707554 0.329246 H\n0.666152 0.207554 0.670754 H\n0.174260 0.875894 0.461584 H\n0.825740 0.375894 0.538416 H\n0.773024 0.180851 0.148978 H\n0.226976 0.680851 0.851022 H\n0.332748 0.035642 0.626687 H\n0.667252 0.535642 0.373313 H\n0.383860 0.112595 0.742366 C\n0.616140 0.612595 0.257634 C\n0.392149 0.687946 0.271696 N\n0.607851 0.187946 0.728304 N\n0.253951 0.041025 0.682234 N\n0.746049 0.541025 0.317766 N\n0.288593 0.112153 0.816921 N\n0.711407 0.612153 0.183079 N\n0.314179 0.460085 0.448283 O\n0.685821 0.960085 0.551717 O\n0.223983 0.456678 0.065961 O\n0.776017 0.956678 0.934039 O\n0.646995 0.130968 0.421318 O\n0.353005 0.630968 0.578682 O\n0.081233 0.072334 0.480667 O\n0.918767 0.572334 0.519333 O\n0.223265 0.019757 0.193068 O\n0.776735 0.519757 0.806932 O\n0.654180 0.091122 0.068141 O\n0.345820 0.591122 0.931859 O\n0.304860 0.759118 0.063521 O\n0.695140 0.259118 0.936479 O\n0.235285 0.762148 0.442776 O\n0.764715 0.262148 0.557224 O\n0.118466 0.485605 0.707103 O\n0.881534 0.985605 0.292897 O\n0.088823 0.149903 0.010602 O\n0.911177 0.649903 0.989398 O\n0.173888 0.243695 0.304658 O\n0.826112 0.743695 0.695342 O\n0.861066 0.238251 0.195355 O\n0.138934 0.738251 0.804645 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.296731944632172,
"density_atomic": 0.08935613793813092,
"volume": 693.8527271951707,
"volume_molar": 6.739481919159997,
"formula_full": "Zn4 P6 H20 C2 N6 O24",
"formula_reduced": "Zn2P3H10C(NO4)3",
"formula_anonymous": "AB2C3D3E10F12",
"energy": -393.14953996,
"energy_per_atom": -6.341121612258065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -374.49553996,
"band_gap": 4.3833,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.950000Z",
"spacegroup": 4
},
{
"id": "mp-850956",
"created_at": "2022-09-04T14:41:25.959016Z",
"structure_string": "Li2 Mn3 Cr3 O12\n1.0\n8.803145 0.000000 0.000000\n0.000000 5.117054 0.000000\n0.000000 1.720443 4.968729\nLi Mn Cr O\n2 3 3 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.331777 0.000000 0.500000 Mn\n0.668223 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Cr\n0.828891 0.500000 0.500000 Cr\n0.171109 0.500000 0.500000 Cr\n0.500000 0.780947 0.702570 O\n0.836857 0.768907 0.702524 O\n0.163143 0.768907 0.702524 O\n0.335156 0.253071 0.702935 O\n0.664844 0.253071 0.702935 O\n0.000000 0.271247 0.692601 O\n0.335156 0.746929 0.297065 O\n0.664844 0.746929 0.297065 O\n0.000000 0.728753 0.307399 O\n0.500000 0.219053 0.297430 O\n0.836857 0.231093 0.297476 O\n0.163143 0.231093 0.297476 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.907423449069493,
"density_atomic": 0.08935663994420799,
"volume": 223.82220294415154,
"volume_molar": 6.739444056714835,
"formula_full": "Li2 Mn3 Cr3 O12",
"formula_reduced": "Li2Mn3Cr3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -160.87755901000003,
"energy_per_atom": -8.0438779505,
"energy_above_hull": null,
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"energy_uncorrected": -141.63255901,
"band_gap": 0.0927,
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"total_magnetization": 16.9998144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.516000Z",
"spacegroup": 10
},
{
"id": "mp-760945",
"created_at": "2022-09-04T14:39:12.815538Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.570698 0.000000 0.000000\n-0.024506 7.658423 0.000000\n-0.038383 -0.651205 7.672911\nMn O F\n8 8 8\ndirect\n0.489368 0.950022 0.315625 Mn\n0.485709 0.052221 0.718073 Mn\n0.516881 0.462115 0.809122 Mn\n0.519908 0.559714 0.209556 Mn\n0.997631 0.185048 0.038920 Mn\n0.044718 0.299462 0.431660 Mn\n0.035736 0.703875 0.538102 Mn\n0.998753 0.785568 0.939223 Mn\n0.202273 0.003789 0.900014 O\n0.224188 0.141770 0.256432 O\n0.229100 0.647122 0.756681 O\n0.249442 0.511271 0.390806 O\n0.273653 0.923058 0.527996 O\n0.714512 0.231992 0.855793 O\n0.731221 0.744323 0.355396 O\n0.727370 0.601679 0.987833 O\n0.271608 0.287599 0.666827 F\n0.260951 0.413978 0.035522 F\n0.240755 0.768383 0.156854 F\n0.745082 0.120760 0.497878 F\n0.789609 0.475378 0.577863 F\n0.756770 0.838362 0.721607 F\n0.733850 0.963007 0.097426 F\n0.760910 0.329505 0.214789 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.4482571076995505,
"density_atomic": 0.08935712839086077,
"volume": 268.5851753765026,
"volume_molar": 6.73940721736077,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
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"energy": -183.65210852,
"energy_per_atom": -7.652171188333334,
"energy_above_hull": null,
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"formation_energy": null,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.609000Z",
"spacegroup": 1
},
{
"id": "mp-1273561",
"created_at": "2022-09-04T14:48:13.621837Z",
"structure_string": "Li4 Ti4 Mn6 O20\n1.0\n4.227662 5.128226 -0.132343\n-6.043186 4.837517 -0.525199\n-1.283568 -3.144938 7.529855\nLi Ti Mn O\n4 4 6 20\ndirect\n0.570603 0.355040 0.390067 Li\n0.084634 0.832834 0.416566 Li\n0.429332 0.645111 0.609857 Li\n0.915326 0.167294 0.583468 Li\n0.414466 0.272395 0.687796 Ti\n0.910760 0.782722 0.673309 Ti\n0.585507 0.727639 0.312134 Ti\n0.089226 0.217325 0.326640 Ti\n0.744561 0.749866 0.993680 Mn\n0.793244 0.092940 0.905000 Mn\n0.717997 0.407086 0.114655 Mn\n0.255730 0.249986 0.006443 Mn\n0.281806 0.592853 0.885225 Mn\n0.206757 0.907060 0.095046 Mn\n0.062280 0.022422 0.873691 O\n0.543356 0.534428 0.848503 O\n0.937718 0.977535 0.126324 O\n0.456648 0.465527 0.151465 O\n0.548853 0.188063 0.939881 O\n0.034454 0.693077 0.923597 O\n0.451181 0.811916 0.060124 O\n0.965576 0.306889 0.076408 O\n0.198700 0.094018 0.520622 O\n0.675318 0.611826 0.510794 O\n0.801263 0.906038 0.479331 O\n0.324634 0.388243 0.489169 O\n0.332712 0.140369 0.214050 O\n0.820864 0.656342 0.210647 O\n0.667373 0.859542 0.786050 O\n0.179226 0.343565 0.789445 O\n0.684750 0.194653 0.698823 O\n0.151248 0.712842 0.646638 O\n0.315208 0.805312 0.301176 O\n0.848690 0.287239 0.353374 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.791842433237211,
"density_atomic": 0.089358559917481,
"volume": 380.48956956555276,
"volume_molar": 6.739299251869325,
"formula_full": "Li4 Ti4 Mn6 O20",
"formula_reduced": "Li2Ti2Mn3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -279.6861917,
"energy_per_atom": -8.226064461764706,
"energy_above_hull": null,
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"energy_uncorrected": -255.9381917,
"band_gap": 1.1323,
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"total_magnetization": 21.9996789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.563000Z",
"spacegroup": 2
},
{
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