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{
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"results": [
{
"id": "mp-1095877",
"created_at": "2022-09-04T14:44:26.048382Z",
"structure_string": "Ta1 Fe2 Ge1\n1.0\n-7.809289 0.000000 -4.508694\n-7.825082 -0.005712 4.536050\n-5.208764 7.394352 0.004455\nTa Fe Ge\n1 2 1\ndirect\n0.500000 0.000000 0.000000 Ta\n0.740288 0.000000 0.000000 Fe\n0.259712 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Ge\n",
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"volume": 522.9462756660911,
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"formula_full": "Ta1 Fe2 Ge1",
"formula_reduced": "TaFe2Ge",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-1221515",
"created_at": "2022-09-04T14:44:21.579609Z",
"structure_string": "Mn1 Zn4 Se5\n1.0\n2.040971 6.768920 0.000000\n-2.040971 6.768920 0.000000\n0.000000 4.919659 8.707105\nMn Zn Se\n1 4 5\ndirect\n0.000472 0.000472 0.999261 Mn\n0.600629 0.600629 0.598309 Zn\n0.198963 0.198963 0.201302 Zn\n0.800603 0.800603 0.798820 Zn\n0.399592 0.399592 0.401859 Zn\n0.799590 0.799590 0.550728 Se\n0.396862 0.396862 0.155232 Se\n0.000698 0.000698 0.745985 Se\n0.599583 0.599583 0.349285 Se\n0.203009 0.203009 0.949218 Se\n",
"nsites": 10,
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"elements": [
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"Zn",
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"volume": 240.58026148844493,
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"formula_full": "Mn1 Zn4 Se5",
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"formula_anonymous": "AB4C5",
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"band_gap": 0.7303,
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"updated_at": "2021-11-28T01:36:26.307000Z",
"spacegroup": 8
},
{
"id": "mp-1246722",
"created_at": "2022-09-04T14:44:26.076612Z",
"structure_string": "Mn12 Cr32 N36\n1.0\n6.360389 0.000000 0.387466\n0.000000 7.686188 0.000000\n-3.505493 0.000000 15.938254\nMn Cr N\n12 32 36\ndirect\n0.535659 0.094759 0.748426 Mn\n0.464341 0.594759 0.751574 Mn\n0.464341 0.905241 0.251574 Mn\n0.535659 0.405241 0.248426 Mn\n0.824093 0.835226 0.529552 Mn\n0.175907 0.335226 0.970448 Mn\n0.175907 0.164774 0.470448 Mn\n0.824093 0.664774 0.029552 Mn\n0.848355 0.405506 0.532157 Mn\n0.151645 0.905506 0.967843 Mn\n0.151645 0.594494 0.467843 Mn\n0.848355 0.094494 0.032157 Mn\n0.566063 0.865190 0.095334 Cr\n0.433937 0.365190 0.404666 Cr\n0.433937 0.134810 0.904666 Cr\n0.566063 0.634810 0.595334 Cr\n0.540379 0.125928 0.576481 Cr\n0.459621 0.625928 0.923519 Cr\n0.459621 0.874072 0.423519 Cr\n0.540379 0.374072 0.076481 Cr\n0.839845 0.860372 0.729449 Cr\n0.160155 0.360372 0.770551 Cr\n0.160155 0.139628 0.270551 Cr\n0.839845 0.639628 0.229449 Cr\n0.745621 0.342223 0.682485 Cr\n0.254379 0.842223 0.817515 Cr\n0.254379 0.657777 0.317515 Cr\n0.745621 0.157777 0.182485 Cr\n0.691929 0.367146 0.873985 Cr\n0.308071 0.867146 0.626015 Cr\n0.308071 0.632854 0.126015 Cr\n0.691929 0.132854 0.373985 Cr\n0.944371 0.110634 0.837773 Cr\n0.055629 0.610634 0.662227 Cr\n0.055629 0.889366 0.162227 Cr\n0.944371 0.389366 0.337773 Cr\n0.037199 0.102582 0.661903 Cr\n0.962801 0.602582 0.838097 Cr\n0.962801 0.897418 0.338097 Cr\n0.037199 0.397418 0.161903 Cr\n0.284841 0.367057 0.598519 Cr\n0.715159 0.867057 0.901481 Cr\n0.715159 0.632943 0.401481 Cr\n0.284841 0.132943 0.098519 Cr\n0.585130 0.381305 0.575434 N\n0.414870 0.881305 0.924566 N\n0.414870 0.618695 0.424565 N\n0.585130 0.118695 0.075435 N\n0.432158 0.271585 0.807728 N\n0.567842 0.771585 0.692272 N\n0.567842 0.728415 0.192272 N\n0.432158 0.228415 0.307728 N\n0.743184 0.119996 0.917672 N\n0.256816 0.619996 0.582328 N\n0.256816 0.880004 0.082328 N\n0.743184 0.380004 0.417672 N\n0.535566 0.870508 0.547010 N\n0.464434 0.370508 0.952990 N\n0.464434 0.129492 0.452990 N\n0.535566 0.629492 0.047010 N\n0.742062 0.090465 0.677924 N\n0.257938 0.590465 0.822076 N\n0.257938 0.909535 0.322076 N\n0.742062 0.409535 0.177924 N\n0.028997 0.358655 0.655540 N\n0.971003 0.858655 0.844460 N\n0.971003 0.641345 0.344460 N\n0.028997 0.141345 0.155540 N\n0.009876 0.346689 0.865868 N\n0.990124 0.846689 0.634132 N\n0.990124 0.653311 0.134132 N\n0.009876 0.153311 0.365868 N\n0.243208 0.106497 0.582804 N\n0.756792 0.606497 0.917196 N\n0.756792 0.893503 0.417196 N\n0.243208 0.393503 0.082804 N\n0.275319 0.987556 0.728541 N\n0.724681 0.487556 0.771459 N\n0.724681 0.012444 0.271459 N\n0.275319 0.512444 0.228541 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"N"
],
"chemical_system": "Cr-Mn-N",
"density": 5.945884728229467,
"density_atomic": 0.10131512339792377,
"volume": 789.6155807439842,
"volume_molar": 5.943970216911774,
"formula_full": "Mn12 Cr32 N36",
"formula_reduced": "Mn3Cr8N9",
"formula_anonymous": "A3B8C9",
"energy": -750.6615656500001,
"energy_per_atom": -9.383269570625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -737.66556565,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.032000Z",
"spacegroup": 14
},
{
"id": "mp-1281748",
"created_at": "2022-09-04T14:44:21.649283Z",
"structure_string": "Li4 Ni4 O8\n1.0\n-0.000188 4.034353 -0.000054\n2.072966 -2.017328 4.112461\n6.218961 2.016957 -4.113412\nLi Ni O\n4 4 8\ndirect\n0.250147 0.625542 0.125155 Li\n0.249984 0.125199 0.625141 Li\n0.499837 0.249432 0.249838 Li\n0.500004 0.749782 0.749853 Li\n0.999898 0.499569 0.499765 Ni\n0.750134 0.375432 0.875239 Ni\n0.999626 0.999300 0.000056 Ni\n0.750430 0.875766 0.374954 Ni\n0.770373 0.656586 0.115644 O\n0.770488 0.155893 0.614782 O\n0.230654 0.845773 0.384586 O\n0.230181 0.345086 0.884837 O\n0.519949 0.529865 0.490100 O\n0.519490 0.029204 0.990341 O\n0.979444 0.218420 0.259427 O\n0.979361 0.719151 0.760281 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.713605167722381,
"density_atomic": 0.11629648036486431,
"volume": 137.57940007988364,
"volume_molar": 5.178265705983842,
"formula_full": "Li4 Ni4 O8",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy": -93.95326656,
"energy_per_atom": -5.87207916,
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"updated_at": "2021-11-28T01:36:21.107000Z",
"spacegroup": 74
},
{
"id": "mp-1193263",
"created_at": "2022-09-04T14:44:20.610193Z",
"structure_string": "Ba2 Mn4 Fe2 Si4 O18\n1.0\n3.503226 10.317885 0.000000\n-3.503226 10.317885 0.000000\n0.000000 0.614853 5.421103\nBa Mn Fe Si O\n2 4 2 4 18\ndirect\n0.219376 0.219376 0.759240 Ba\n0.780624 0.780624 0.240760 Ba\n0.763746 0.236254 0.000000 Mn\n0.236254 0.763746 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.641149 0.641149 0.787394 Fe\n0.358851 0.358851 0.212606 Fe\n0.909298 0.362308 0.291706 Si\n0.362308 0.909298 0.291706 Si\n0.090702 0.637692 0.708294 Si\n0.637692 0.090702 0.708294 Si\n0.042272 0.042272 0.795260 O\n0.957728 0.957728 0.204740 O\n0.159209 0.159209 0.279502 O\n0.840791 0.840791 0.720498 O\n0.814154 0.297828 0.326332 O\n0.297828 0.814154 0.326332 O\n0.185846 0.702172 0.673668 O\n0.702172 0.185846 0.673668 O\n0.859069 0.478815 0.027675 O\n0.478815 0.859069 0.027675 O\n0.140931 0.521185 0.972325 O\n0.521185 0.140931 0.972325 O\n0.860117 0.480539 0.523854 O\n0.480539 0.860117 0.523854 O\n0.139883 0.519461 0.476146 O\n0.519461 0.139883 0.476146 O\n0.548876 0.548876 0.825406 O\n0.451124 0.451124 0.174594 O\n",
"nsites": 30,
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"elements": [
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"Mn",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Si",
"density": 4.264371653080291,
"density_atomic": 0.07654992362194504,
"volume": 391.90110950547984,
"volume_molar": 7.866945484807245,
"formula_full": "Ba2 Mn4 Fe2 Si4 O18",
"formula_reduced": "BaMn2FeSi2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -248.42525302,
"energy_per_atom": -8.280841767333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:25.146000Z",
"spacegroup": 12
},
{
"id": "mp-34501",
"created_at": "2022-09-04T14:44:26.079929Z",
"structure_string": "Fe4 Co2 O8\n1.0\n-2.981321 2.988761 4.207365\n2.981321 -2.988761 4.207365\n2.981321 2.988761 -4.207365\nFe Co O\n4 2 8\ndirect\n0.622530 0.872530 0.750000 Fe\n0.377470 0.127470 0.250000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.231277 0.253788 0.522511 O\n0.789836 0.255946 0.533889 O\n0.231277 0.708766 0.977489 O\n0.222057 0.255946 0.966111 O\n0.777943 0.744054 0.033889 O\n0.768723 0.291234 0.022511 O\n0.210164 0.744054 0.466111 O\n0.768723 0.746212 0.477489 O\n",
"nsites": 14,
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"density": 5.196075911964073,
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"volume": 149.95816171091525,
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"formula_full": "Fe4 Co2 O8",
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"formula_anonymous": "AB2C4",
"energy": -108.55900776,
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"spacegroup": 74
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{
"id": "mp-1233285",
"created_at": "2022-09-04T14:44:26.613284Z",
"structure_string": "Mg1 Cd4 Tc4 O12\n1.0\n5.564290 0.027084 0.019379\n0.031117 5.638275 -0.261358\n0.028360 -0.373630 8.067574\nMg Cd Tc O\n1 4 4 12\ndirect\n0.121889 0.833340 0.385655 Mg\n0.527468 0.543211 0.266893 Cd\n0.984376 0.137671 0.190690 Cd\n0.486318 0.451667 0.757496 Cd\n0.012574 0.945130 0.761969 Cd\n0.001676 0.530889 0.993185 Tc\n0.520808 0.996206 0.516842 Tc\n0.994637 0.452004 0.516674 Tc\n0.495693 0.009752 0.001740 Tc\n0.795285 0.824889 0.053834 O\n0.704694 0.267440 0.445513 O\n0.196232 0.159549 0.561139 O\n0.290908 0.722385 0.942213 O\n0.203743 0.218362 0.945026 O\n0.298436 0.675014 0.567377 O\n0.799085 0.765015 0.463638 O\n0.693815 0.330534 0.052370 O\n0.381084 0.976502 0.253412 O\n0.116499 0.517631 0.247868 O\n0.614629 0.028174 0.762831 O\n0.885149 0.513451 0.755305 O\n",
"nsites": 21,
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"Tc",
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],
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"density": 6.956054842911261,
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"volume": 252.5502930557523,
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"formula_full": "Mg1 Cd4 Tc4 O12",
"formula_reduced": "MgCd4(TcO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -137.25210638,
"energy_per_atom": -6.535814589523809,
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"updated_at": "2021-11-28T01:36:35.134000Z",
"spacegroup": 1
},
{
"id": "mp-5908",
"created_at": "2022-09-04T14:44:20.784731Z",
"structure_string": "Ce2 As2 S2\n1.0\n3.945954 0.000000 0.000000\n0.000000 3.945954 0.000000\n0.000000 0.000000 8.395190\nCe As S\n2 2 2\ndirect\n0.500000 0.000000 0.288409 Ce\n0.000000 0.500000 0.711591 Ce\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.500000 0.000000 0.634032 S\n0.000000 0.500000 0.365968 S\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.278007675452942,
"density_atomic": 0.045900422650757194,
"volume": 130.7177505891881,
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"formula_full": "Ce2 As2 S2",
"formula_reduced": "CeAsS",
"formula_anonymous": "ABC",
"energy": -39.84170945,
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"updated_at": "2021-11-28T01:36:37.359000Z",
"spacegroup": 129
},
{
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}