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{
"id": "mp-1186991",
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{
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{
"id": "mp-1182911",
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"structure_string": "Al8 O24\n1.0\n5.525405 0.000000 0.000000\n0.000000 7.949337 0.000000\n0.000000 0.000000 9.762878\nAl O\n8 24\ndirect\n0.977457 0.510118 0.196692 Al\n0.022543 0.489882 0.803308 Al\n0.522543 0.489882 0.696692 Al\n0.477457 0.510118 0.303308 Al\n0.977457 0.989882 0.696692 Al\n0.022543 0.010118 0.303308 Al\n0.522543 0.010118 0.196692 Al\n0.477457 0.989882 0.803308 Al\n0.564319 0.426018 0.494199 O\n0.435681 0.573982 0.505801 O\n0.935681 0.573982 0.994199 O\n0.064319 0.426018 0.005801 O\n0.183888 0.398442 0.309864 O\n0.816112 0.601558 0.690136 O\n0.316112 0.601558 0.809864 O\n0.683888 0.398442 0.190136 O\n0.234067 0.368022 0.700292 O\n0.765933 0.631978 0.299708 O\n0.265933 0.631978 0.200292 O\n0.734067 0.368022 0.799708 O\n0.064319 0.073982 0.505801 O\n0.935681 0.926018 0.494199 O\n0.435681 0.926018 0.005801 O\n0.564319 0.073982 0.994199 O\n0.183888 0.101558 0.809864 O\n0.816112 0.898442 0.190136 O\n0.316112 0.898442 0.309864 O\n0.683888 0.101558 0.690136 O\n0.265933 0.868022 0.700292 O\n0.734067 0.131978 0.299708 O\n0.234067 0.131978 0.200292 O\n0.765933 0.868022 0.799708 O\n",
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"volume": 428.81788180313146,
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"formula_full": "Al8 O24",
"formula_reduced": "AlO3",
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"energy": -188.10789768,
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"spacegroup": 61
},
{
"id": "mp-1222183",
"created_at": "2022-09-04T14:46:21.375156Z",
"structure_string": "Mg4 B3 Ir2\n1.0\n2.419240 4.296905 0.000000\n-2.419240 4.296905 0.000000\n0.000000 2.896032 6.251920\nMg B Ir\n4 3 2\ndirect\n0.299780 0.312358 0.842569 Mg\n0.687642 0.700220 0.157431 Mg\n0.293920 0.306646 0.356656 Mg\n0.693354 0.706080 0.643344 Mg\n0.659538 0.340462 0.000000 B\n0.311040 0.688960 0.000000 B\n0.925646 0.074354 0.500000 B\n0.991341 0.032260 0.781649 Ir\n0.967740 0.008659 0.218351 Ir\n",
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"density": 6.567613771969941,
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"formula_full": "Mg4 B3 Ir2",
"formula_reduced": "Mg4B3Ir2",
"formula_anonymous": "A2B3C4",
"energy": -47.1833323,
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{
"id": "mp-738615",
"created_at": "2022-09-04T14:46:21.377721Z",
"structure_string": "Hg4 H12 C4 S4 O12\n1.0\n4.464880 7.364276 0.000000\n-4.464880 7.364276 0.000000\n0.000000 5.068109 7.442736\nHg H C S O\n4 12 4 4 12\ndirect\n0.772170 0.435823 0.684441 Hg\n0.564177 0.227830 0.815559 Hg\n0.227830 0.564177 0.315559 Hg\n0.435823 0.772170 0.184441 Hg\n0.140307 0.769815 0.644492 H\n0.230185 0.859693 0.855508 H\n0.859693 0.230185 0.355508 H\n0.769815 0.140307 0.144492 H\n0.127069 0.539795 0.794430 H\n0.460205 0.872931 0.705570 H\n0.872931 0.460205 0.205570 H\n0.539795 0.127069 0.294430 H\n0.011166 0.728259 0.883171 H\n0.271741 0.988834 0.616829 H\n0.988834 0.271741 0.116829 H\n0.728259 0.011166 0.383171 H\n0.054373 0.688636 0.766741 C\n0.311364 0.945627 0.733259 C\n0.945627 0.311364 0.233259 C\n0.688636 0.054373 0.266741 C\n0.848557 0.738067 0.730921 S\n0.261933 0.151443 0.769079 S\n0.151443 0.261933 0.269079 S\n0.738067 0.848557 0.230921 S\n0.776044 0.939714 0.655243 O\n0.060286 0.223956 0.844757 O\n0.223956 0.060286 0.344757 O\n0.939714 0.776044 0.155243 O\n0.721951 0.647880 0.899373 O\n0.352120 0.278049 0.600627 O\n0.278049 0.352120 0.100627 O\n0.647880 0.721951 0.399373 O\n0.911208 0.648022 0.592433 O\n0.351978 0.088792 0.907567 O\n0.088792 0.351978 0.407567 O\n0.648022 0.911208 0.092433 O\n",
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"volume": 489.44337905838074,
"volume_molar": 8.187491452054457,
"formula_full": "Hg4 H12 C4 S4 O12",
"formula_reduced": "HgH3CSO3",
"formula_anonymous": "ABCD3E3",
"energy": -186.51029598,
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"spacegroup": 15
},
{
"id": "mp-1222",
"created_at": "2022-09-04T14:46:21.380786Z",
"structure_string": "Cr3 Si6\n1.0\n2.205245 -3.819596 0.000000\n2.205245 3.819596 0.000000\n0.000000 0.000000 6.370762\nCr Si\n3 6\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.166667 Cr\n0.500000 0.500000 0.833333 Cr\n0.166164 0.833836 0.833333 Si\n0.332329 0.166164 0.166667 Si\n0.833836 0.667671 0.500000 Si\n0.833836 0.166164 0.833333 Si\n0.667671 0.833836 0.166667 Si\n0.166164 0.332329 0.500000 Si\n",
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"density": 5.020764901649191,
"density_atomic": 0.08385845503220798,
"volume": 107.32370393114587,
"volume_molar": 7.181316132865843,
"formula_full": "Cr3 Si6",
"formula_reduced": "CrSi2",
"formula_anonymous": "AB2",
"energy": -64.31864336,
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"spacegroup": 180
},
{
"id": "mp-862462",
"created_at": "2022-09-04T14:46:21.384423Z",
"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n4.630294 5.201911 0.000000\n-4.630294 5.201911 0.000000\n0.000000 2.069329 5.355354\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.757312 0.242688 0.500000 Li\n0.240728 0.759272 0.000000 Li\n0.912626 0.087374 0.000000 Mn\n0.796342 0.610395 0.018398 V\n0.602675 0.812507 0.517822 V\n0.389605 0.203658 0.981602 V\n0.187493 0.397325 0.482178 V\n0.086023 0.913977 0.500000 Ni\n0.977527 0.791453 0.895015 O\n0.905869 0.374105 0.071062 O\n0.803524 0.980447 0.402320 O\n0.642230 0.635286 0.814600 O\n0.625895 0.094131 0.928938 O\n0.650372 0.634553 0.310565 O\n0.364714 0.357770 0.185400 O\n0.354796 0.891279 0.592846 O\n0.365447 0.349628 0.689435 O\n0.208547 0.022473 0.104985 O\n0.108721 0.645204 0.407154 O\n0.019553 0.196476 0.597680 O\n",
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{
"id": "mp-1198021",
"created_at": "2022-09-04T14:46:21.421109Z",
"structure_string": "Pr12 Fe26 Hg2\n1.0\n8.070798 0.000000 0.000000\n0.000000 8.070798 0.000000\n-4.035399 -4.035399 11.648288\nPr Fe Hg\n12 26 2\ndirect\n0.976737 0.476737 0.628156 Pr\n0.651419 0.151419 0.628156 Pr\n0.151419 0.976737 0.628156 Pr\n0.476737 0.651419 0.628156 Pr\n0.023263 0.523263 0.371844 Pr\n0.348581 0.848581 0.371844 Pr\n0.848581 0.023263 0.371844 Pr\n0.523263 0.348581 0.371844 Pr\n0.605480 0.605480 0.210961 Pr\n0.105480 0.105480 0.210961 Pr\n0.394520 0.394520 0.789039 Pr\n0.894520 0.894520 0.789039 Pr\n0.119733 0.619733 0.882729 Fe\n0.762996 0.262996 0.882729 Fe\n0.262996 0.119733 0.882729 Fe\n0.619733 0.762996 0.882729 Fe\n0.880267 0.380267 0.117271 Fe\n0.237004 0.737004 0.117271 Fe\n0.737004 0.880267 0.117271 Fe\n0.380267 0.237004 0.117271 Fe\n0.710879 0.566557 0.000000 Fe\n0.289121 0.433443 0.000000 Fe\n0.789121 0.066557 0.000000 Fe\n0.210879 0.933443 0.000000 Fe\n0.566557 0.289121 0.000000 Fe\n0.433443 0.710879 0.000000 Fe\n0.066557 0.210879 0.000000 Fe\n0.933443 0.789121 0.000000 Fe\n0.292777 0.792777 0.811985 Fe\n0.519207 0.019207 0.811985 Fe\n0.019207 0.292777 0.811985 Fe\n0.792777 0.519207 0.811985 Fe\n0.707223 0.207223 0.188015 Fe\n0.480793 0.980793 0.188015 Fe\n0.980793 0.707223 0.188015 Fe\n0.207223 0.480793 0.188015 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Hg\n0.750000 0.750000 0.500000 Hg\n",
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"elements": [
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"formula_full": "Pr12 Fe26 Hg2",
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"energy": -279.4772349,
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{
"id": "mp-29296",
"created_at": "2022-09-04T14:46:21.387193Z",
"structure_string": "Cs8 Sb8 F32\n1.0\n6.469612 0.000000 0.000000\n0.000000 9.828053 0.000000\n0.000000 0.000000 16.123934\nCs Sb F\n8 8 32\ndirect\n0.500000 0.909040 0.615517 Cs\n0.500000 0.090960 0.384483 Cs\n0.500000 0.409040 0.884483 Cs\n0.500000 0.590960 0.115517 Cs\n0.000000 0.142492 0.739005 Cs\n0.000000 0.857508 0.260995 Cs\n0.000000 0.642492 0.760995 Cs\n0.000000 0.357508 0.239005 Cs\n0.000000 0.284857 0.499194 Sb\n0.000000 0.715143 0.500806 Sb\n0.000000 0.784857 0.000806 Sb\n0.000000 0.215143 0.999194 Sb\n0.500000 0.526575 0.369545 Sb\n0.500000 0.473425 0.630455 Sb\n0.500000 0.026575 0.130455 Sb\n0.500000 0.973425 0.869545 Sb\n0.219513 0.838758 0.452188 F\n0.219513 0.161242 0.547812 F\n0.780487 0.338758 0.047812 F\n0.780487 0.661242 0.952188 F\n0.780487 0.161242 0.547812 F\n0.780487 0.838758 0.452188 F\n0.219513 0.661242 0.952188 F\n0.219513 0.338758 0.047812 F\n0.000000 0.161646 0.402652 F\n0.000000 0.838354 0.597348 F\n0.000000 0.661646 0.097348 F\n0.000000 0.338354 0.902652 F\n0.256421 0.620691 0.583219 F\n0.256421 0.379309 0.416781 F\n0.743579 0.120691 0.916781 F\n0.743579 0.879309 0.083219 F\n0.500000 0.114836 0.782217 F\n0.500000 0.885164 0.217783 F\n0.500000 0.614836 0.717783 F\n0.500000 0.385164 0.282217 F\n0.276851 0.891403 0.794934 F\n0.276851 0.108597 0.205066 F\n0.723149 0.391403 0.705066 F\n0.723149 0.608597 0.294934 F\n0.723149 0.108597 0.205066 F\n0.723149 0.891403 0.794934 F\n0.276851 0.608597 0.294934 F\n0.276851 0.391403 0.705066 F\n0.256421 0.120691 0.916781 F\n0.256421 0.879309 0.083219 F\n0.743579 0.620691 0.583219 F\n0.743579 0.379309 0.416781 F\n",
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{
"id": "mp-1218276",
"created_at": "2022-09-04T14:46:21.396371Z",
"structure_string": "Sr1 Eu1 Al1 O4\n1.0\n-1.881952 1.881952 6.195672\n1.881952 -1.881952 6.195672\n1.881952 1.881952 -6.195672\nSr Eu Al O\n1 1 1 4\ndirect\n0.644700 0.644700 0.000000 Sr\n0.359663 0.359663 0.000000 Eu\n0.001287 0.001287 0.000000 Al\n0.840804 0.840804 0.000000 O\n0.164107 0.164107 0.000000 O\n0.994720 0.494720 0.500000 O\n0.494720 0.994720 0.500000 O\n",
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"formula_full": "Sr1 Eu1 Al1 O4",
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"updated_at": "2021-11-28T01:37:29.860000Z",
"spacegroup": 107
},
{
"id": "mp-754617",
"created_at": "2022-09-04T14:46:21.401943Z",
"structure_string": "Na6 Fe2 O8\n1.0\n7.485529 0.000087 0.000005\n0.000071 5.986311 0.000077\n0.000004 0.000070 5.455893\nNa Fe O\n6 2 8\ndirect\n0.999999 0.155560 0.478524 Na\n0.243733 0.317528 0.985158 Na\n0.256272 0.682463 0.485149 Na\n0.499999 0.844440 0.978534 Na\n0.743729 0.682464 0.485148 Na\n0.756267 0.317529 0.985158 Na\n0.999999 0.813163 0.996608 Fe\n0.500001 0.186841 0.496610 Fe\n0.000001 0.091206 0.907516 O\n0.999996 0.803276 0.311978 O\n0.208284 0.698460 0.909887 O\n0.291720 0.301540 0.409890 O\n0.500004 0.196722 0.811996 O\n0.499998 0.908805 0.407525 O\n0.708287 0.301547 0.409893 O\n0.791710 0.698457 0.909890 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.5648434169339014,
"density_atomic": 0.06544438119893138,
"volume": 244.48240944268042,
"volume_molar": 9.201921768798591,
"formula_full": "Na6 Fe2 O8",
"formula_reduced": "Na3FeO4",
"formula_anonymous": "AB3C4",
"energy": -88.81010889,
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"energy_uncorrected": -78.80210889,
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"updated_at": "2021-11-28T01:37:30.547000Z",
"spacegroup": 31
},
{
"id": "mp-1097361",
"created_at": "2022-09-04T14:46:21.410315Z",
"structure_string": "Na1 Hg2 Au1\n1.0\n-5.712176 6.060715 8.545684\n5.712176 -6.060715 8.545684\n5.712176 6.060715 -8.545684\nNa Hg Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.258092 0.258092 Hg\n0.000000 0.741908 0.741908 Hg\n0.000000 0.500000 0.500000 Au\n",
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"nelements": 3,
"elements": [
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"Hg",
"Au"
],
"chemical_system": "Au-Hg-Na",
"density": 0.8715730074526999,
"density_atomic": 0.003380085827755567,
"volume": 1183.4019027428267,
"volume_molar": 178.16532084922832,
"formula_full": "Na1 Hg2 Au1",
"formula_reduced": "NaHg2Au",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:33.520000Z",
"spacegroup": 71
}
]
}