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{
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"results": [
{
"id": "mp-1174903",
"created_at": "2022-09-04T14:39:10.143475Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.913274 0.000000 0.000000\n0.000000 8.322254 0.000000\n0.000000 4.135888 8.838100\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.316515 0.335283 Li\n0.000000 0.683485 0.664717 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.836549 0.824897 Li\n0.500000 0.163451 0.175103 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.156930 0.663278 Mn\n0.000000 0.843070 0.336722 Mn\n0.000000 0.500000 0.000000 Co\n0.500000 0.663524 0.169149 Co\n0.500000 0.336476 0.830851 Co\n0.000000 0.934733 0.669745 O\n0.000000 0.260723 0.985286 O\n0.000000 0.600717 0.323202 O\n0.500000 0.424947 0.157576 O\n0.500000 0.758119 0.481555 O\n0.500000 0.095392 0.815725 O\n0.000000 0.739277 0.014714 O\n0.000000 0.065267 0.330255 O\n0.000000 0.399283 0.676798 O\n0.500000 0.241881 0.518445 O\n0.500000 0.575053 0.842424 O\n0.500000 0.904608 0.184275 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.085911775470806,
"density_atomic": 0.11200309688200392,
"volume": 214.2797892926494,
"volume_molar": 5.376762721431149,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.07191666,
"energy_per_atom": -6.586329860833334,
"energy_above_hull": null,
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"band_gap": 1.0779999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.524000Z",
"spacegroup": 10
},
{
"id": "mp-1191105",
"created_at": "2022-09-04T14:39:08.014642Z",
"structure_string": "Re1 Ru2 N10 Cl10\n1.0\n3.991952 6.247857 0.000000\n-3.991952 6.247857 0.000000\n0.000000 2.824132 12.803947\nRe Ru N Cl\n1 2 10 10\ndirect\n0.000000 0.000000 0.500000 Re\n0.407946 0.407946 0.821846 Ru\n0.592054 0.592054 0.178154 Ru\n0.186660 0.327100 0.711901 N\n0.327100 0.186660 0.711901 N\n0.813340 0.672900 0.288099 N\n0.672900 0.813340 0.288099 N\n0.191738 0.538881 0.896551 N\n0.538881 0.191738 0.896551 N\n0.808262 0.461119 0.103449 N\n0.461119 0.808262 0.103449 N\n0.556781 0.556781 0.783053 N\n0.443219 0.443219 0.216947 N\n0.188625 0.188625 0.477873 Cl\n0.811375 0.811375 0.522127 Cl\n0.978448 0.978448 0.681164 Cl\n0.021552 0.021552 0.318836 Cl\n0.291975 0.708025 0.500000 Cl\n0.708025 0.291975 0.500000 Cl\n0.079408 0.079408 0.966383 Cl\n0.920592 0.920592 0.033617 Cl\n0.672785 0.672785 0.815966 Cl\n0.327215 0.327215 0.184034 Cl\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Re",
"Ru",
"N",
"Cl"
],
"chemical_system": "Cl-N-Re-Ru",
"density": 2.295577726227581,
"density_atomic": 0.03601119896003984,
"volume": 638.6902037202972,
"volume_molar": 16.722966560159588,
"formula_full": "Re1 Ru2 N10 Cl10",
"formula_reduced": "ReRu2(NCl)10",
"formula_anonymous": "AB2C10D10",
"energy": -130.17509702,
"energy_per_atom": -5.659786826956522,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -120.42509702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6629959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.594000Z",
"spacegroup": 12
},
{
"id": "mp-556076",
"created_at": "2022-09-04T14:39:10.158397Z",
"structure_string": "Sr4 Co4 O10\n1.0\n5.430223 0.000000 0.000000\n-0.143003 5.557949 0.000000\n-2.646138 -2.757823 8.085725\nSr Co O\n4 4 10\ndirect\n0.379867 0.876785 0.777221 Sr\n0.104599 0.600859 0.223033 Sr\n0.879134 0.400005 0.777342 Sr\n0.602475 0.123640 0.222398 Sr\n0.276313 0.184328 0.497969 Co\n0.988490 0.000125 0.999796 Co\n0.776097 0.814797 0.501711 Co\n0.489327 0.500894 0.000885 Co\n0.330591 0.392882 0.708385 O\n0.618816 0.607233 0.290096 O\n0.130327 0.865241 0.500049 O\n0.119265 0.173451 0.281552 O\n0.751720 0.761313 0.008761 O\n0.253859 0.747193 0.010029 O\n0.837518 0.829051 0.719664 O\n0.727042 0.257212 0.989863 O\n0.630158 0.128936 0.499741 O\n0.228401 0.236055 0.991504 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.077583795068367,
"density_atomic": 0.07376006932193084,
"volume": 244.03447780719642,
"volume_molar": 8.164499864711294,
"formula_full": "Sr4 Co4 O10",
"formula_reduced": "Sr2Co2O5",
"formula_anonymous": "A2B2C5",
"energy": -123.27497423999998,
"energy_per_atom": -6.848609679999999,
"energy_above_hull": null,
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"energy_uncorrected": -109.85297424,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:27.588000Z",
"spacegroup": 1
},
{
"id": "mp-1027952",
"created_at": "2022-09-04T14:39:10.173879Z",
"structure_string": "Y1 Hf1 Mg14\n1.0\n6.516349 0.000000 -0.000000\n-3.258174 5.643323 -0.000000\n-0.000000 0.000000 10.250882\nY Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Y\n0.166667 0.333333 0.625000 Hf\n0.173043 0.836521 0.125000 Mg\n0.168518 0.834258 0.625000 Mg\n0.663479 0.326957 0.125000 Mg\n0.665742 0.331482 0.625000 Mg\n0.663479 0.836521 0.125000 Mg\n0.665742 0.834258 0.625000 Mg\n0.333321 0.166679 0.380522 Mg\n0.333321 0.166679 0.869478 Mg\n0.333321 0.666644 0.380522 Mg\n0.333321 0.666644 0.869478 Mg\n0.833356 0.166679 0.380522 Mg\n0.833356 0.166679 0.869478 Mg\n0.833333 0.666667 0.373269 Mg\n0.833333 0.666667 0.876731 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg-Y",
"density": 2.676784749102345,
"density_atomic": 0.042444312574448806,
"volume": 376.96452197065133,
"volume_molar": 14.188333830208594,
"formula_full": "Y1 Hf1 Mg14",
"formula_reduced": "YHfMg14",
"formula_anonymous": "ABC14",
"energy": -37.85452977,
"energy_per_atom": -2.365908110625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -37.85452977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9144492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.033000Z",
"spacegroup": 187
},
{
"id": "mp-1103904",
"created_at": "2022-09-04T14:39:08.709726Z",
"structure_string": "Sm1 Mn8 Ni4\n1.0\n0.000000 0.000000 4.835935\n-4.229795 4.229795 2.417967\n-4.229795 -4.229795 2.417967\nSm Mn Ni\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.761264 0.238736 Mn\n0.500000 0.238736 0.761264 Mn\n0.738736 0.761264 0.761264 Mn\n0.261264 0.238736 0.238736 Mn\n0.000000 0.349190 0.650810 Ni\n0.000000 0.650810 0.349190 Ni\n0.650810 0.349190 0.349190 Ni\n0.349190 0.650810 0.650810 Ni\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"Ni"
],
"chemical_system": "Mn-Ni-Sm",
"density": 7.91340385959305,
"density_atomic": 0.07512669139626438,
"volume": 173.04102920531938,
"volume_molar": 8.015980270228495,
"formula_full": "Sm1 Mn8 Ni4",
"formula_reduced": "Sm(Mn2Ni)4",
"formula_anonymous": "AB4C8",
"energy": -101.33334647,
"energy_per_atom": -7.794872805384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -101.33334647,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.7702156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.154000Z",
"spacegroup": 139
},
{
"id": "mp-1080670",
"created_at": "2022-09-04T14:39:15.166320Z",
"structure_string": "Sr2 La1 Co1 O6\n1.0\n0.000000 4.168467 4.168467\n4.168467 0.000000 4.168467\n4.168467 4.168467 0.000000\nSr La Co O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Co\n0.772824 0.772824 0.227176 O\n0.227176 0.227176 0.772824 O\n0.227176 0.772824 0.772824 O\n0.772824 0.227176 0.227176 O\n0.772824 0.227176 0.772824 O\n0.227176 0.772824 0.227176 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sr",
"density": 5.376904785803424,
"density_atomic": 0.06903048126085291,
"volume": 144.86354168982137,
"volume_molar": 8.723886390482326,
"formula_full": "Sr2 La1 Co1 O6",
"formula_reduced": "Sr2LaCoO6",
"formula_anonymous": "ABC2D6",
"energy": -69.72419857,
"energy_per_atom": -6.972419857,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -63.96419856999999,
"band_gap": 0.0,
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"total_magnetization": 1.9999919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.195000Z",
"spacegroup": 225
},
{
"id": "mp-1220060",
"created_at": "2022-09-04T14:39:08.676448Z",
"structure_string": "Pr3 Tm3 Mn23\n1.0\n-6.112481 0.000000 -6.112481\n6.112481 -6.112481 0.000000\n-6.116862 -6.116862 0.004380\nPr Tm Mn\n3 3 23\ndirect\n0.587022 0.293511 0.704925 Pr\n0.001564 0.708053 0.704925 Pr\n0.001564 0.293511 0.704925 Pr\n0.427015 0.713508 0.283340 Tm\n0.003153 0.289645 0.283340 Tm\n0.003153 0.713508 0.283340 Tm\n0.637540 0.318770 0.043689 Mn\n0.358161 0.321826 0.320013 Mn\n0.358161 0.036335 0.320013 Mn\n0.643652 0.321826 0.320013 Mn\n0.357318 0.678659 0.964023 Mn\n0.641635 0.680443 0.677923 Mn\n0.641635 0.961192 0.677923 Mn\n0.360885 0.680443 0.677923 Mn\n0.994774 0.997387 0.007840 Mn\n0.236561 0.118281 0.645158 Mn\n0.764193 0.117027 0.118780 Mn\n0.764193 0.647167 0.118780 Mn\n0.234053 0.117027 0.118780 Mn\n0.765196 0.882598 0.352205 Mn\n0.236540 0.880001 0.883459 Mn\n0.236540 0.356539 0.883459 Mn\n0.760002 0.880001 0.883459 Mn\n0.999896 0.999948 0.496293 Mn\n0.503759 0.503811 0.496293 Mn\n0.503759 0.999948 0.496293 Mn\n0.997832 0.498916 0.010962 Mn\n0.490122 0.991206 0.010962 Mn\n0.490122 0.498916 0.010962 Mn\n",
"nsites": 29,
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"elements": [
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"Tm",
"Mn"
],
"chemical_system": "Mn-Pr-Tm",
"density": 7.964499150231128,
"density_atomic": 0.06342329690527457,
"volume": 457.24523030256137,
"volume_molar": 9.495155650760834,
"formula_full": "Pr3 Tm3 Mn23",
"formula_reduced": "Pr3Tm3Mn23",
"formula_anonymous": "A3B3C23",
"energy": -233.89386603,
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"energy_above_hull": null,
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"energy_uncorrected": -233.89386603,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:45.159000Z",
"spacegroup": 160
},
{
"id": "mp-1210774",
"created_at": "2022-09-04T14:39:10.174499Z",
"structure_string": "Mn3 Zn2 As2 O12\n1.0\n0.000000 3.005518 0.000000\n0.183950 0.000000 7.520093\n12.212695 -1.502759 -2.949460\nMn Zn As O\n3 2 2 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.582424 0.326579 0.164849 Mn\n0.417576 0.673421 0.835151 Mn\n0.209469 0.378425 0.418939 Zn\n0.790531 0.621575 0.581061 Zn\n0.394387 0.161100 0.788774 As\n0.605613 0.838900 0.211227 As\n0.418309 0.381817 0.836618 O\n0.581691 0.618183 0.163382 O\n0.854426 0.081766 0.708852 O\n0.145574 0.918234 0.291148 O\n0.029847 0.256320 0.059694 O\n0.970153 0.743680 0.940306 O\n0.246003 0.652947 0.492006 O\n0.753997 0.347053 0.507994 O\n0.558416 0.978895 0.116831 O\n0.441584 0.021105 0.883169 O\n0.131814 0.339632 0.263628 O\n0.868186 0.660368 0.736372 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"As",
"O"
],
"chemical_system": "As-Mn-O-Zn",
"density": 3.812373598690133,
"density_atomic": 0.0684292021169217,
"volume": 277.65923629411327,
"volume_molar": 8.800542127775003,
"formula_full": "Mn3 Zn2 As2 O12",
"formula_reduced": "Mn3Zn2(AsO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -129.11002112,
"energy_per_atom": -6.795264269473684,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:33.119000Z",
"spacegroup": 12
},
{
"id": "mp-698687",
"created_at": "2022-09-04T14:39:10.201640Z",
"structure_string": "K4 Mn2 H16 S4 O23\n1.0\n7.950876 0.000000 0.000000\n1.295983 8.000330 0.000000\n0.578942 0.549001 9.724105\nK Mn H S O\n4 2 16 4 23\ndirect\n0.392515 0.909023 0.749639 K\n0.909901 0.419752 0.727145 K\n0.088396 0.591981 0.256139 K\n0.581713 0.100390 0.228492 K\n0.996987 0.001568 0.992695 Mn\n0.505872 0.504521 0.500532 Mn\n0.971556 0.905993 0.699244 H\n0.921137 0.922088 0.284224 H\n0.337588 0.829017 0.380490 H\n0.440101 0.736886 0.258965 H\n0.344680 0.766669 0.032587 H\n0.228772 0.654106 0.965600 H\n0.167225 0.664310 0.621277 H\n0.265538 0.558391 0.739619 H\n0.731441 0.435971 0.257771 H\n0.826395 0.335318 0.378659 H\n0.774717 0.348069 0.028825 H\n0.657987 0.239708 0.957494 H\n0.557237 0.255981 0.742795 H\n0.661028 0.182085 0.613034 H\n0.064631 0.070013 0.706890 H\n0.058897 0.043890 0.300387 H\n0.739870 0.767248 0.610527 S\n0.732563 0.738670 0.114334 S\n0.261611 0.262228 0.888438 S\n0.243568 0.245413 0.393802 S\n0.996257 0.996070 0.760220 O\n0.828478 0.831248 0.007847 O\n0.771388 0.784788 0.253440 O\n0.937923 0.756664 0.602025 O\n0.544852 0.788148 0.097885 O\n0.688820 0.717861 0.757607 O\n0.228962 0.766218 0.999418 O\n0.710789 0.617419 0.527284 O\n0.371813 0.716100 0.345793 O\n0.283807 0.630574 0.655507 O\n0.785311 0.554420 0.103310 O\n0.212743 0.445964 0.904661 O\n0.712537 0.359528 0.339310 O\n0.631173 0.285164 0.661392 O\n0.772208 0.236851 0.994297 O\n0.346435 0.334229 0.479701 O\n0.281633 0.292847 0.247151 O\n0.450625 0.209333 0.900736 O\n0.058525 0.296944 0.431286 O\n0.215650 0.222285 0.750633 O\n0.170141 0.166227 0.996333 O\n0.293434 0.060431 0.421295 O\n0.993773 0.995996 0.234570 O\n",
"nsites": 49,
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"elements": [
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"H",
"S",
"O"
],
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"density": 2.090329249908409,
"density_atomic": 0.07921794255448011,
"volume": 618.5467385283517,
"volume_molar": 7.601990869503366,
"formula_full": "K4 Mn2 H16 S4 O23",
"formula_reduced": "K4Mn2H16S4O23",
"formula_anonymous": "A2B4C4D16E23",
"energy": -288.41351797,
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"band_gap": 3.4,
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"updated_at": "2021-11-28T01:34:27.340000Z",
"spacegroup": 1
},
{
"id": "mp-20974",
"created_at": "2022-09-04T14:39:08.686376Z",
"structure_string": "V4 O8\n1.0\n3.036143 0.000000 0.000000\n0.000000 4.813562 0.000000\n0.000000 0.000000 9.127743\nV O\n4 8\ndirect\n0.250000 0.425342 0.635849 V\n0.250000 0.074658 0.135849 V\n0.750000 0.574658 0.364151 V\n0.750000 0.925342 0.864151 V\n0.750000 0.289811 0.516512 O\n0.250000 0.789811 0.983488 O\n0.750000 0.210189 0.016512 O\n0.250000 0.710189 0.483488 O\n0.750000 0.878639 0.238064 O\n0.750000 0.621361 0.738064 O\n0.250000 0.121361 0.761936 O\n0.250000 0.378639 0.261936 O\n",
"nsites": 12,
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"elements": [
"V",
"O"
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