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{
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"results": [
{
"id": "mp-30156",
"created_at": "2022-09-04T14:44:26.489410Z",
"structure_string": "Li4 Mg4 N4\n1.0\n3.517405 0.000000 0.000000\n0.000000 5.035102 0.000000\n0.000000 0.000000 7.203034\nLi Mg N\n4 4 4\ndirect\n0.250000 0.528150 0.096069 Li\n0.750000 0.471850 0.903931 Li\n0.750000 0.028150 0.403931 Li\n0.250000 0.971850 0.596069 Li\n0.250000 0.479597 0.644068 Mg\n0.750000 0.979597 0.855932 Mg\n0.250000 0.020403 0.144068 Mg\n0.750000 0.520403 0.355932 Mg\n0.750000 0.769540 0.120170 N\n0.750000 0.730460 0.620170 N\n0.250000 0.230460 0.879830 N\n0.250000 0.269540 0.379830 N\n",
"nsites": 12,
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"elements": [
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],
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"volume": 127.56928287784325,
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"formula_full": "Li4 Mg4 N4",
"formula_reduced": "LiMgN",
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"updated_at": "2021-11-28T01:36:34.582000Z",
"spacegroup": 62
},
{
"id": "mp-1193915",
"created_at": "2022-09-04T14:44:26.526550Z",
"structure_string": "Mn6 Sb4 I8 O8\n1.0\n6.622671 0.001845 -0.001114\n-3.309233 7.328739 0.001598\n-0.002598 0.002177 15.381975\nMn Sb I O\n6 4 8 8\ndirect\n0.000207 0.999775 0.000271 Mn\n0.498865 0.998743 0.499572 Mn\n0.757132 0.013258 0.249753 Mn\n0.742960 0.987195 0.750006 Mn\n0.243465 0.987963 0.749752 Mn\n0.257280 0.013538 0.250397 Mn\n0.407961 0.814945 0.941671 Sb\n0.592412 0.184901 0.058145 Sb\n0.091965 0.185147 0.441921 Sb\n0.907409 0.814864 0.558196 Sb\n0.844783 0.689865 0.876106 I\n0.155564 0.310066 0.124105 I\n0.655351 0.310022 0.375963 I\n0.344614 0.689778 0.623920 I\n0.874148 0.747312 0.158219 I\n0.125688 0.252676 0.842146 I\n0.626147 0.252682 0.657894 I\n0.374412 0.747185 0.341900 I\n0.309139 0.999794 0.000033 O\n0.808582 0.999895 0.500016 O\n0.691281 0.999909 0.000048 O\n0.190718 0.000017 0.500013 O\n0.466635 0.933750 0.826537 O\n0.533417 0.066461 0.173369 O\n0.033336 0.066597 0.326773 O\n0.966531 0.933665 0.673271 O\n",
"nsites": 26,
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"elements": [
"Mn",
"Sb",
"I",
"O"
],
"chemical_system": "I-Mn-O-Sb",
"density": 4.358667047814938,
"density_atomic": 0.03482123766749168,
"volume": 746.6707601916463,
"volume_molar": 17.294447766347304,
"formula_full": "Mn6 Sb4 I8 O8",
"formula_reduced": "Mn3Sb2(IO)4",
"formula_anonymous": "A2B3C4D4",
"energy": -160.98064682,
"energy_per_atom": -6.191563339230769,
"energy_above_hull": null,
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"energy_uncorrected": -142.44464682,
"band_gap": 1.6919,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9536721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.588000Z",
"spacegroup": 64
},
{
"id": "mp-1196656",
"created_at": "2022-09-04T14:44:26.490282Z",
"structure_string": "Pt4 C8 S8 O32 F8\n1.0\n15.313554 0.000000 0.000000\n0.000000 7.718364 0.000000\n0.000000 7.584977 9.202200\nPt C S O F\n4 8 8 32 8\ndirect\n0.638223 0.727154 0.303338 Pt\n0.861777 0.727154 0.803338 Pt\n0.361777 0.272846 0.696662 Pt\n0.138223 0.272846 0.196662 Pt\n0.604755 0.554842 0.249112 C\n0.895245 0.554842 0.749112 C\n0.395245 0.445158 0.750888 C\n0.104755 0.445158 0.250888 C\n0.735054 0.538977 0.408093 C\n0.764946 0.538977 0.908093 C\n0.264946 0.461023 0.591907 C\n0.235054 0.461023 0.091907 C\n0.678473 0.867723 0.498943 S\n0.821527 0.867723 0.998943 S\n0.321527 0.132277 0.501057 S\n0.178473 0.132277 0.001057 S\n0.442634 0.907182 0.223557 S\n0.057366 0.907182 0.723557 S\n0.557366 0.092818 0.776443 S\n0.942634 0.092818 0.276443 S\n0.581529 0.449119 0.218592 O\n0.918471 0.449119 0.718592 O\n0.418471 0.550881 0.781408 O\n0.081529 0.550881 0.281408 O\n0.793715 0.426046 0.471461 O\n0.706285 0.426046 0.971461 O\n0.206285 0.573954 0.528539 O\n0.293715 0.573954 0.028539 O\n0.669632 0.933830 0.348764 O\n0.830368 0.933830 0.848764 O\n0.330368 0.066170 0.651236 O\n0.169632 0.066170 0.151236 O\n0.718240 0.651521 0.604391 O\n0.781760 0.651521 0.104391 O\n0.281760 0.348479 0.395609 O\n0.218240 0.348479 0.895609 O\n0.706859 0.058235 0.483690 O\n0.793141 0.058235 0.983690 O\n0.293141 0.941765 0.516310 O\n0.206859 0.941765 0.016310 O\n0.539413 0.950596 0.182665 O\n0.960587 0.950596 0.682665 O\n0.460587 0.049404 0.817335 O\n0.039413 0.049404 0.317335 O\n0.428052 0.756230 0.377383 O\n0.071948 0.756230 0.877383 O\n0.571948 0.243770 0.622617 O\n0.928052 0.243770 0.122617 O\n0.396076 0.114533 0.129182 O\n0.103924 0.114533 0.629182 O\n0.603924 0.885467 0.870818 O\n0.896076 0.885467 0.370818 O\n0.577737 0.832834 0.546063 F\n0.922263 0.832834 0.046063 F\n0.422263 0.167166 0.453937 F\n0.077737 0.167166 0.953937 F\n0.416222 0.766602 0.170904 F\n0.083778 0.766602 0.670904 F\n0.583778 0.233398 0.829096 F\n0.916222 0.233398 0.329096 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
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"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-Pt-S",
"density": 2.7433575495944567,
"density_atomic": 0.055164327985140586,
"volume": 1087.6594022166278,
"volume_molar": 10.916730031809982,
"formula_full": "Pt4 C8 S8 O32 F8",
"formula_reduced": "PtC2S2(O4F)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -398.57508687,
"energy_per_atom": -6.6429181145000005,
"energy_above_hull": null,
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"band_gap": 3.4899,
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"is_magnetic": false,
"total_magnetization": 0.0002668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.999000Z",
"spacegroup": 14
},
{
"id": "mp-1214273",
"created_at": "2022-09-04T14:44:26.506427Z",
"structure_string": "C12 Br8 O4\n1.0\n6.861681 0.000000 0.000000\n0.000000 9.524475 0.000000\n0.000000 3.119990 9.631379\nC Br O\n12 8 4\ndirect\n0.423176 0.857619 0.577854 C\n0.576824 0.142381 0.422146 C\n0.923176 0.142381 0.922146 C\n0.076824 0.857619 0.077854 C\n0.336311 0.995668 0.593276 C\n0.663689 0.004332 0.406724 C\n0.836311 0.004332 0.906724 C\n0.163689 0.995668 0.093276 C\n0.921619 0.861481 0.994038 C\n0.078381 0.138519 0.005962 C\n0.421619 0.138519 0.505962 C\n0.578381 0.861481 0.494038 C\n0.306779 0.681960 0.686352 Br\n0.693221 0.318040 0.313648 Br\n0.806779 0.318040 0.813648 Br\n0.193221 0.681960 0.186352 Br\n0.303946 0.307988 0.526557 Br\n0.696054 0.692012 0.473443 Br\n0.803946 0.692012 0.973443 Br\n0.196054 0.307988 0.026557 Br\n0.204069 0.991844 0.675569 O\n0.795931 0.008156 0.324431 O\n0.704069 0.008156 0.824431 O\n0.295931 0.991844 0.175569 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"C",
"Br",
"O"
],
"chemical_system": "Br-C-O",
"density": 2.2354038190968244,
"density_atomic": 0.038128629812744466,
"volume": 629.4482680827418,
"volume_molar": 15.794275298052028,
"formula_full": "C12 Br8 O4",
"formula_reduced": "C3Br2O",
"formula_anonymous": "AB2C3",
"energy": -151.11894268,
"energy_per_atom": -6.296622611666667,
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"updated_at": "2021-11-28T01:36:43.671000Z",
"spacegroup": 14
},
{
"id": "mp-863679",
"created_at": "2022-09-04T14:44:26.526647Z",
"structure_string": "Er1 Ta1 Ru2\n1.0\n0.000000 3.261076 3.261076\n3.261076 0.000000 3.261076\n3.261076 3.261076 0.000000\nEr Ta Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
"Er",
"Ta",
"Ru"
],
"chemical_system": "Er-Ru-Ta",
"density": 13.175674275599038,
"density_atomic": 0.05766963928131192,
"volume": 69.3605864341901,
"volume_molar": 10.442480367570981,
"formula_full": "Er1 Ta1 Ru2",
"formula_reduced": "ErTaRu2",
"formula_anonymous": "ABC2",
"energy": -36.68516611,
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"band_gap": 0.0,
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"total_magnetization": 9.1e-05,
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"updated_at": "2021-11-28T01:36:34.987000Z",
"spacegroup": 225
},
{
"id": "mp-684010",
"created_at": "2022-09-04T14:44:26.543217Z",
"structure_string": "K32 Ti20 P8 O32 F88\n1.0\n10.984338 0.000000 0.000000\n0.000000 10.435443 0.000000\n0.000000 3.634901 24.803464\nK Ti P O F\n32 20 8 32 88\ndirect\n0.411302 0.703936 0.302633 K\n0.555646 0.155791 0.302508 K\n0.911302 0.796064 0.197367 K\n0.242334 0.700992 0.146838 K\n0.220691 0.541175 0.722493 K\n0.578601 0.786383 0.505832 K\n0.921399 0.286383 0.005832 K\n0.191267 0.279449 0.351558 K\n0.944354 0.655791 0.802508 K\n0.298376 0.387898 0.056096 K\n0.253802 0.569604 0.449841 K\n0.279309 0.041175 0.222493 K\n0.753802 0.930396 0.050159 K\n0.444354 0.844209 0.697492 K\n0.308733 0.779449 0.851558 K\n0.691267 0.220551 0.148442 K\n0.798376 0.112102 0.443904 K\n0.201624 0.887898 0.556096 K\n0.742334 0.799008 0.353162 K\n0.078601 0.713617 0.994168 K\n0.701624 0.612102 0.943904 K\n0.588698 0.296064 0.697367 K\n0.720691 0.958825 0.777507 K\n0.421399 0.213617 0.494168 K\n0.757666 0.299008 0.853162 K\n0.246198 0.069604 0.949841 K\n0.779309 0.458825 0.277507 K\n0.257666 0.200992 0.646838 K\n0.088698 0.203936 0.802633 K\n0.808733 0.720551 0.648442 K\n0.055646 0.344209 0.197492 K\n0.746198 0.430396 0.550159 K\n0.929391 0.744673 0.496347 Ti\n0.570609 0.244673 0.996347 Ti\n0.579490 0.882828 0.183327 Ti\n0.881820 0.954983 0.904919 Ti\n0.381820 0.545017 0.595081 Ti\n0.421145 0.404314 0.195663 Ti\n0.878921 0.546032 0.101883 Ti\n0.118180 0.045017 0.095081 Ti\n0.078855 0.904314 0.695663 Ti\n0.621079 0.046032 0.601883 Ti\n0.429391 0.755327 0.003653 Ti\n0.921145 0.095686 0.304337 Ti\n0.420510 0.117172 0.816673 Ti\n0.378921 0.953968 0.398117 Ti\n0.578855 0.595686 0.804337 Ti\n0.121079 0.453968 0.898117 Ti\n0.070609 0.255327 0.503653 Ti\n0.618180 0.454983 0.404919 Ti\n0.079490 0.617172 0.316673 Ti\n0.920510 0.382828 0.683327 Ti\n0.587769 0.624291 0.113633 P\n0.915900 0.485398 0.424990 P\n0.415900 0.014602 0.075010 P\n0.084100 0.514602 0.575010 P\n0.412231 0.375709 0.886367 P\n0.584100 0.985398 0.924990 P\n0.087769 0.875709 0.386367 P\n0.912231 0.124291 0.613633 P\n0.101967 0.409581 0.538495 O\n0.441864 0.145996 0.039891 O\n0.384012 0.271713 0.849787 O\n0.481265 0.537726 0.137043 O\n0.202481 0.959991 0.390355 O\n0.981265 0.962274 0.362957 O\n0.898033 0.590419 0.461505 O\n0.297519 0.459991 0.890355 O\n0.702481 0.540009 0.109645 O\n0.518735 0.462274 0.862957 O\n0.798461 0.473460 0.392283 O\n0.201539 0.526540 0.607717 O\n0.558136 0.854004 0.960109 O\n0.701539 0.973460 0.892283 O\n0.797519 0.040009 0.609645 O\n0.058136 0.645996 0.539891 O\n0.941864 0.354004 0.460109 O\n0.115988 0.771713 0.349787 O\n0.524339 0.977383 0.113486 O\n0.884012 0.228287 0.650213 O\n0.298461 0.026540 0.107717 O\n0.615988 0.728287 0.150213 O\n0.555381 0.692713 0.056728 O\n0.024339 0.522617 0.386514 O\n0.398033 0.909581 0.038495 O\n0.444619 0.307287 0.943272 O\n0.601967 0.090419 0.961505 O\n0.055381 0.807287 0.443272 O\n0.475661 0.022617 0.886514 O\n0.018735 0.037726 0.637043 O\n0.944619 0.192713 0.556728 O\n0.975661 0.477383 0.613486 O\n0.637891 0.796372 0.249496 F\n0.852776 0.221177 0.249279 F\n0.734251 0.951354 0.162056 F\n0.895969 0.087350 0.844508 F\n0.193533 0.160182 0.546102 F\n0.563833 0.724408 0.849080 F\n0.195500 0.318088 0.453916 F\n0.876182 0.080687 0.951466 F\n0.128684 0.453596 0.973485 F\n0.374772 0.670498 0.642473 F\n0.879596 0.728889 0.092748 F\n0.543831 0.381184 0.033953 F\n0.352486 0.676059 0.535616 F\n0.043831 0.118816 0.466047 F\n0.693533 0.339818 0.953898 F\n0.082067 0.136533 0.278373 F\n0.063833 0.775592 0.650920 F\n0.647224 0.721177 0.749279 F\n0.607975 0.043108 0.678671 F\n0.625228 0.329502 0.357527 F\n0.764262 0.058488 0.334872 F\n0.604031 0.587350 0.344508 F\n0.235738 0.941512 0.665129 F\n0.113205 0.637610 0.887486 F\n0.376182 0.419313 0.548534 F\n0.862109 0.296372 0.749496 F\n0.628684 0.046404 0.526515 F\n0.137891 0.703628 0.250504 F\n0.735738 0.558488 0.834871 F\n0.852486 0.823941 0.964384 F\n0.948021 0.448209 0.901957 F\n0.917933 0.863467 0.721627 F\n0.456169 0.618816 0.966047 F\n0.395969 0.412650 0.655492 F\n0.084121 0.328973 0.699873 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F\n0.147224 0.778823 0.750721 F\n0.265749 0.048646 0.837944 F\n0.449962 0.436151 0.413054 F\n0.949962 0.063849 0.086946 F\n0.952597 0.531722 0.716231 F\n0.871316 0.546404 0.026515 F\n0.304500 0.818088 0.953916 F\n0.620404 0.228889 0.592748 F\n0.104031 0.912650 0.155492 F\n0.352776 0.278823 0.250721 F\n0.550038 0.563849 0.586946 F\n0.436167 0.275592 0.150920 F\n0.047403 0.468278 0.283769 F\n0.547403 0.031722 0.216231 F\n0.362109 0.203628 0.750504 F\n0.902226 0.966746 0.260911 F\n0.623818 0.580687 0.451466 F\n0.392025 0.956892 0.321329 F\n0.886795 0.362390 0.112514 F\n0.415879 0.828973 0.199873 F\n",
"nsites": 180,
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"elements": [
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"P",
"O",
"F"
],
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"density": 2.710071924315754,
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"formula_full": "K32 Ti20 P8 O32 F88",
"formula_reduced": "K8Ti5P2(O4F11)2",
"formula_anonymous": "A2B5C8D8E22",
"energy": -1178.54051275,
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