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{
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"results": [
{
"id": "mp-1043169",
"created_at": "2022-09-04T14:40:18.926992Z",
"structure_string": "Mg2 Co4 O10\n1.0\n1.851798 -5.118302 0.000000\n1.851798 5.118302 0.000000\n0.000000 0.000000 11.131429\nMg Co O\n2 4 10\ndirect\n0.110941 0.889059 0.750000 Mg\n0.889059 0.110941 0.250000 Mg\n0.795291 0.204709 0.597021 Co\n0.204709 0.795291 0.402979 Co\n0.204709 0.795291 0.097021 Co\n0.795291 0.204709 0.902979 Co\n0.302886 0.697114 0.250000 O\n0.697114 0.302886 0.750000 O\n0.767318 0.232682 0.080028 O\n0.232682 0.767318 0.919972 O\n0.232682 0.767318 0.580028 O\n0.767318 0.232682 0.419972 O\n0.957104 0.042896 0.630155 O\n0.042896 0.957104 0.369845 O\n0.957104 0.042896 0.869845 O\n0.042896 0.957104 0.130155 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 3.4967205559080563,
"density_atomic": 0.07582624474468533,
"volume": 211.00873521923216,
"volume_molar": 7.94202690674866,
"formula_full": "Mg2 Co4 O10",
"formula_reduced": "MgCo2O5",
"formula_anonymous": "AB2C5",
"energy": -102.63455065,
"energy_per_atom": -6.414659415625,
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"band_gap": 0.2815999999999999,
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"is_magnetic": true,
"total_magnetization": 20.0193881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.555000Z",
"spacegroup": 63
},
{
"id": "mp-1045844",
"created_at": "2022-09-04T14:40:18.923530Z",
"structure_string": "Y1 Cu3 Ni4 O12\n1.0\n-3.636935 3.636935 3.636935\n3.636935 -3.636935 3.636935\n3.636935 3.636935 -3.636935\nY Cu Ni O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.306074 0.137545 0.831470 O\n0.693926 0.862455 0.168530 O\n0.693926 0.525396 0.831470 O\n0.474604 0.168530 0.306074 O\n0.168530 0.306074 0.474604 O\n0.831470 0.306074 0.137545 O\n0.862455 0.168530 0.693926 O\n0.831470 0.693926 0.525396 O\n0.306074 0.474604 0.168530 O\n0.525396 0.831470 0.693926 O\n0.168530 0.693926 0.862455 O\n0.137545 0.831470 0.306074 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Ni-O-Y",
"density": 6.095060164974714,
"density_atomic": 0.10393537476436486,
"volume": 192.42726593657477,
"volume_molar": 5.794120407660032,
"formula_full": "Y1 Cu3 Ni4 O12",
"formula_reduced": "YCu3(NiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -127.36550856,
"energy_per_atom": -6.368275428,
"energy_above_hull": null,
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"energy_uncorrected": -108.95750856,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9959358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.010000Z",
"spacegroup": 204
},
{
"id": "mp-772148",
"created_at": "2022-09-04T14:40:18.922543Z",
"structure_string": "Li4 Mn5 Nb3 O16\n1.0\n6.137945 0.000000 0.000000\n-3.036859 5.355294 0.000000\n-0.020028 -0.078137 9.963619\nLi Mn Nb O\n4 5 3 16\ndirect\n0.344342 0.675597 0.895143 Li\n0.002749 0.000251 0.004757 Li\n0.019630 0.006168 0.495388 Li\n0.674701 0.341159 0.376488 Li\n0.163352 0.829013 0.212354 Mn\n0.310168 0.654441 0.490830 Mn\n0.164847 0.334491 0.215766 Mn\n0.334548 0.167651 0.717868 Mn\n0.651375 0.324518 0.011111 Mn\n0.651213 0.829074 0.218700 Nb\n0.826811 0.659515 0.714932 Nb\n0.828275 0.167219 0.714806 Nb\n0.146178 0.835370 0.608158 O\n0.043186 0.527559 0.320903 O\n0.357539 0.698870 0.096291 O\n0.984317 0.968296 0.316092 O\n0.973638 0.987220 0.821128 O\n0.143588 0.307848 0.605033 O\n0.492315 0.970689 0.333178 O\n0.478617 0.513714 0.326872 O\n0.302420 0.146120 0.113133 O\n0.683469 0.841416 0.602945 O\n0.530489 0.493900 0.831169 O\n0.533825 0.041250 0.831371 O\n0.696808 0.349807 0.597241 O\n0.837802 0.683109 0.102616 O\n0.976637 0.487880 0.823967 O\n0.847158 0.158157 0.109596 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 4.24459342621321,
"density_atomic": 0.08549379756455226,
"volume": 327.50913864667837,
"volume_molar": 7.043950475416619,
"formula_full": "Li4 Mn5 Nb3 O16",
"formula_reduced": "Li4Mn5Nb3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -231.28608033,
"energy_per_atom": -8.260217154642858,
"energy_above_hull": null,
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"energy_uncorrected": -211.95408033,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:52.467000Z",
"spacegroup": 1
},
{
"id": "mp-776277",
"created_at": "2022-09-04T14:40:18.919677Z",
"structure_string": "Li12 Mn6 P16 O58\n1.0\n9.727401 0.000000 0.000000\n-4.845783 -8.442503 0.000000\n-0.005945 0.000332 -13.920226\nLi Mn P O\n12 6 16 58\ndirect\n0.988736 0.031214 0.491273 Li\n0.335445 0.101838 0.437898 Li\n0.775331 0.098053 0.941791 Li\n0.762763 0.664921 0.437074 Li\n0.092802 0.316428 0.062491 Li\n0.907379 0.678124 0.940750 Li\n0.234343 0.337899 0.558326 Li\n0.098121 0.763773 0.558747 Li\n0.331664 0.664111 0.885157 Li\n0.225003 0.915255 0.062988 Li\n0.682012 0.773737 0.063969 Li\n0.664701 0.904650 0.558779 Li\n0.434844 0.001343 0.250390 Mn\n0.567214 0.000382 0.749250 Mn\n0.431511 0.431588 0.750673 Mn\n0.564710 0.563206 0.248797 Mn\n0.998718 0.431912 0.252305 Mn\n0.000588 0.565424 0.747606 Mn\n0.318282 0.088671 0.659866 P\n0.319891 0.230990 0.158777 P\n0.768119 0.090376 0.160710 P\n0.666867 0.334382 0.869703 P\n0.668075 0.333858 0.370029 P\n0.913484 0.226198 0.659117 P\n0.092196 0.322643 0.842476 P\n0.768546 0.679797 0.658593 P\n0.228439 0.318299 0.341078 P\n0.909515 0.675750 0.159277 P\n0.089128 0.770798 0.340799 P\n0.332301 0.666450 0.128588 P\n0.333970 0.666843 0.626910 P\n0.231111 0.908531 0.842525 P\n0.677501 0.768059 0.841447 P\n0.682449 0.908867 0.341872 P\n0.210730 0.999851 0.751870 O\n0.238787 0.988817 0.934273 O\n0.337422 0.080843 0.159469 O\n0.212644 0.204195 0.254146 O\n0.224828 0.231114 0.433171 O\n0.334896 0.255251 0.659688 O\n0.479443 0.097899 0.672035 O\n0.508618 0.185465 0.335360 O\n0.620696 0.106310 0.176760 O\n0.770779 0.983227 0.433595 O\n0.792130 0.999917 0.250570 O\n0.744173 0.079809 0.659351 O\n0.515731 0.328094 0.828746 O\n0.483580 0.378461 0.174680 O\n0.672670 0.183099 0.835333 O\n0.673855 0.338470 0.977446 O\n0.662731 0.338185 0.477785 O\n0.810788 0.322085 0.330407 O\n0.616720 0.521141 0.671798 O\n0.676820 0.491251 0.332322 O\n0.919555 0.254980 0.159819 O\n0.993290 0.206616 0.756285 O\n0.003175 0.251584 0.933763 O\n0.003446 0.212782 0.575404 O\n0.908048 0.380412 0.668379 O\n0.818413 0.488637 0.832579 O\n0.081909 0.337982 0.338886 O\n0.895416 0.514355 0.176686 O\n0.744561 0.663031 0.158622 O\n0.232287 0.235637 0.072696 O\n0.753258 0.754009 0.932009 O\n0.788989 0.788852 0.751253 O\n0.257207 0.338593 0.840754 O\n0.115906 0.491345 0.823290 O\n0.918656 0.663203 0.658674 O\n0.184650 0.510802 0.164990 O\n0.098239 0.619189 0.329031 O\n0.002771 0.773986 0.431034 O\n0.997503 0.754940 0.068498 O\n0.000076 0.791450 0.249152 O\n0.079687 0.741804 0.839361 O\n0.321185 0.508706 0.664783 O\n0.382312 0.477957 0.328857 O\n0.188440 0.680149 0.664242 O\n0.333074 0.667611 0.019811 O\n0.334240 0.667108 0.519124 O\n0.324947 0.814743 0.165463 O\n0.508837 0.625624 0.824103 O\n0.489257 0.674807 0.164499 O\n0.255696 0.919988 0.341069 O\n0.231361 0.003602 0.569166 O\n0.375959 0.884569 0.823513 O\n0.491866 0.812386 0.664562 O\n0.523709 0.904784 0.330150 O\n0.661768 0.740449 0.337663 O\n0.771619 0.768890 0.568771 O\n0.664901 0.920326 0.842591 O\n0.758080 0.002150 0.069468 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.6675807848999815,
"density_atomic": 0.08047731862475352,
"volume": 1143.179240712206,
"volume_molar": 7.4830285885639425,
"formula_full": "Li12 Mn6 P16 O58",
"formula_reduced": "Li6Mn3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -682.3827174200001,
"energy_per_atom": -7.417203450217392,
"energy_above_hull": null,
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"energy_uncorrected": -632.52871742,
"band_gap": 0.6261999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.540000Z",
"spacegroup": 1
},
{
"id": "mp-1666361",
"created_at": "2022-09-04T14:40:18.919400Z",
"structure_string": "Ba8 Sr2 Fe10 O30\n1.0\n-4.010078 4.011946 -0.000517\n-4.010078 -4.011945 -0.000518\n-4.007438 0.000003 20.255382\nBa Sr Fe O\n8 2 10 30\ndirect\n0.351274 0.851313 0.297256 Ba\n0.851312 0.351274 0.297256 Ba\n0.048141 0.548146 0.903765 Ba\n0.548146 0.048140 0.903765 Ba\n0.250362 0.750361 0.499232 Ba\n0.750358 0.250360 0.499231 Ba\n0.149993 0.650024 0.700132 Ba\n0.650024 0.149993 0.700132 Ba\n0.449955 0.950096 0.099940 Sr\n0.950096 0.449957 0.099940 Sr\n0.401610 0.401609 0.196659 Fe\n0.901264 0.901275 0.197199 Fe\n0.299564 0.299566 0.400795 Fe\n0.099930 0.099929 0.800489 Fe\n0.597157 0.597158 0.805424 Fe\n0.200369 0.200381 0.599506 Fe\n0.700207 0.700205 0.600158 Fe\n0.498992 0.498988 0.002199 Fe\n0.998387 0.998390 0.003293 Fe\n0.801069 0.801051 0.397568 Fe\n0.447920 0.447923 0.103453 O\n0.950204 0.950204 0.100237 O\n0.354462 0.354465 0.290865 O\n0.853665 0.853665 0.293231 O\n0.046114 0.046115 0.907058 O\n0.547974 0.547971 0.904635 O\n0.248911 0.248911 0.501545 O\n0.748594 0.748593 0.502682 O\n0.150219 0.150220 0.699224 O\n0.653136 0.653132 0.693980 O\n0.452466 0.948313 0.599528 O\n0.948311 0.452464 0.599528 O\n0.947716 0.947714 0.599438 O\n0.452941 0.452940 0.599531 O\n0.744800 0.247686 0.007488 O\n0.247688 0.744801 0.007488 O\n0.649301 0.157083 0.193619 O\n0.157083 0.649303 0.193619 O\n0.247524 0.247523 0.007165 O\n0.745116 0.745116 0.007480 O\n0.154416 0.154419 0.193519 O\n0.652130 0.652133 0.193465 O\n0.550601 0.051740 0.397440 O\n0.051741 0.550596 0.397440 O\n0.351067 0.847217 0.801869 O\n0.847217 0.351068 0.801869 O\n0.051858 0.051859 0.397465 O\n0.550472 0.550472 0.397431 O\n0.847215 0.847215 0.801874 O\n0.350928 0.350926 0.801897 O\n",
"nsites": 50,
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"elements": [
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"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 5.891171366254298,
"density_atomic": 0.07671506149131326,
"volume": 651.7624965426339,
"volume_molar": 7.85001099253751,
"formula_full": "Ba8 Sr2 Fe10 O30",
"formula_reduced": "Ba4Sr(FeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -359.57862702,
"energy_per_atom": -7.1915725404,
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"updated_at": "2021-11-28T01:34:59.558000Z",
"spacegroup": 139
},
{
"id": "mp-1102658",
"created_at": "2022-09-04T14:40:18.917333Z",
"structure_string": "Nb4 Si4 Ni4\n1.0\n0.000000 -3.693427 0.000000\n-6.240520 0.000000 0.000000\n0.000000 0.000000 -7.078954\nNb Si Ni\n4 4 4\ndirect\n0.750000 0.481073 0.323572 Nb\n0.750000 0.981073 0.176428 Nb\n0.250000 0.518927 0.676428 Nb\n0.250000 0.018927 0.823572 Nb\n0.750000 0.719396 0.882962 Si\n0.750000 0.219396 0.617038 Si\n0.250000 0.280604 0.117038 Si\n0.250000 0.780604 0.382962 Si\n0.750000 0.345384 0.932577 Ni\n0.750000 0.845384 0.567423 Ni\n0.250000 0.654616 0.067423 Ni\n0.250000 0.154616 0.432577 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Si",
"Ni"
],
"chemical_system": "Nb-Ni-Si",
"density": 7.314795688228277,
"density_atomic": 0.073546474057933,
"volume": 163.16213868454832,
"volume_molar": 8.188211382174925,
"formula_full": "Nb4 Si4 Ni4",
"formula_reduced": "NbSiNi",
"formula_anonymous": "ABC",
"energy": -93.60055516,
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"updated_at": "2021-11-28T01:34:52.235000Z",
"spacegroup": 62
},
{
"id": "mp-1177024",
"created_at": "2022-09-04T14:40:18.914287Z",
"structure_string": "Li6 Co5 O10\n1.0\n5.455648 0.000000 0.000000\n2.411918 5.785660 0.000000\n1.795994 0.839477 8.003500\nLi Co O\n6 5 10\ndirect\n0.542642 0.709676 0.724417 Li\n0.533028 0.574850 0.366562 Li\n0.537274 0.133901 0.549899 Li\n0.458998 0.663158 0.052640 Li\n0.456770 0.083849 0.871583 Li\n0.463362 0.236046 0.237960 Li\n0.999402 0.895719 0.801364 Co\n0.999030 0.698584 0.390276 Co\n0.995455 0.296559 0.595485 Co\n0.004008 0.505046 0.002529 Co\n0.003291 0.106415 0.208771 Co\n0.744945 0.751560 0.892650 O\n0.754558 0.995440 0.344714 O\n0.743709 0.593494 0.516352 O\n0.746403 0.144422 0.711621 O\n0.744977 0.397669 0.158468 O\n0.254824 0.640362 0.898648 O\n0.246001 0.811530 0.249463 O\n0.261729 0.415423 0.438574 O\n0.253048 0.029434 0.712532 O\n0.256533 0.216872 0.075509 O\n",
"nsites": 21,
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"elements": [
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"density": 3.262266240125126,
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"volume": 252.62667109686691,
"volume_molar": 7.244539871788363,
"formula_full": "Li6 Co5 O10",
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"formula_anonymous": "A5B6C10",
"energy": -130.64483583999998,
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"spacegroup": 1
},
{
"id": "mp-1094420",
"created_at": "2022-09-04T14:40:18.908578Z",
"structure_string": "Y3 Mg3\n1.0\n1.746524 6.141100 0.000000\n-1.746524 6.141100 0.000000\n0.000000 2.717305 7.855589\nY Mg\n3 3\ndirect\n0.307179 0.307179 0.355168 Y\n0.968560 0.968560 0.585951 Y\n0.289881 0.289881 0.940006 Y\n0.998706 0.998706 0.004456 Mg\n0.601594 0.601594 0.245872 Mg\n0.667413 0.667413 0.701881 Mg\n",
"nsites": 6,
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"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.3467935786318748,
"density_atomic": 0.03560588412179639,
"volume": 168.51147353835987,
"volume_molar": 16.913330222050305,
"formula_full": "Y3 Mg3",
"formula_reduced": "YMg",
"formula_anonymous": "AB",
"energy": -24.215082700000004,
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"energy_uncorrected": -24.215082700000004,
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"updated_at": "2021-11-28T01:34:54.819000Z",
"spacegroup": 8
},
{
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}