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{
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"results": [
{
"id": "mp-40478",
"created_at": "2022-09-04T14:43:12.720591Z",
"structure_string": "Na2 Dy6 Ti4 Sb4 O28\n1.0\n7.290540 0.000000 0.000000\n0.000000 7.307366 0.000000\n0.000000 7.235866 10.315462\nNa Dy Ti Sb O\n2 6 4 4 28\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.226692 0.000000 0.750000 Dy\n0.245823 0.500000 0.750000 Dy\n0.773308 0.000000 0.250000 Dy\n0.500000 0.500000 0.500000 Dy\n0.754177 0.500000 0.250000 Dy\n0.500000 0.500000 0.000000 Dy\n0.263011 0.000000 0.250000 Ti\n0.500000 0.000000 0.000000 Ti\n0.736989 0.000000 0.750000 Ti\n0.500000 0.000000 0.500000 Ti\n0.254612 0.500000 0.250000 Sb\n0.000000 0.000000 0.500000 Sb\n0.745388 0.500000 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.263558 0.634804 0.867262 O\n0.048445 0.056803 0.133204 O\n0.269769 0.676355 0.324140 O\n0.736442 0.634804 0.367262 O\n0.042702 0.668929 0.129383 O\n0.553525 0.075912 0.621222 O\n0.042702 0.331071 0.370617 O\n0.951555 0.056803 0.633204 O\n0.749377 0.078000 0.421117 O\n0.730231 0.676355 0.824140 O\n0.250623 0.922000 0.578883 O\n0.543161 0.674439 0.622655 O\n0.048445 0.943197 0.366796 O\n0.957298 0.668929 0.629383 O\n0.957298 0.331071 0.870617 O\n0.446475 0.075912 0.121222 O\n0.543161 0.325561 0.877345 O\n0.250623 0.078000 0.921117 O\n0.730231 0.323645 0.675860 O\n0.263558 0.365196 0.632738 O\n0.749377 0.922000 0.078883 O\n0.951555 0.943197 0.866796 O\n0.553525 0.924088 0.878778 O\n0.456839 0.674439 0.122655 O\n0.456839 0.325561 0.377345 O\n0.736442 0.365196 0.132738 O\n0.269769 0.323645 0.175860 O\n0.446475 0.924088 0.378778 O\n",
"nsites": 44,
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"elements": [
"Na",
"Dy",
"Ti",
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"O"
],
"chemical_system": "Dy-Na-O-Sb-Ti",
"density": 6.488840686326964,
"density_atomic": 0.08006513415718346,
"volume": 549.5525669590389,
"volume_molar": 7.521552075560584,
"formula_full": "Na2 Dy6 Ti4 Sb4 O28",
"formula_reduced": "NaDy3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -355.51264817,
"energy_per_atom": -8.079832912954545,
"energy_above_hull": null,
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"energy_uncorrected": -336.27664817,
"band_gap": 2.3333,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.284000Z",
"spacegroup": 13
},
{
"id": "mp-1232174",
"created_at": "2022-09-04T14:43:12.723935Z",
"structure_string": "Nd4 Mg4 S12\n1.0\n7.113954 0.000000 -3.219691\n0.000000 11.612948 0.000000\n-1.704169 0.000000 7.484232\nNd Mg S\n4 4 12\ndirect\n0.045861 0.000000 0.259810 Nd\n0.954139 0.000000 0.740190 Nd\n0.545861 0.500000 0.259810 Nd\n0.454139 0.500000 0.740190 Nd\n0.000000 0.339932 0.000000 Mg\n0.000000 0.660068 0.000000 Mg\n0.500000 0.839932 0.000000 Mg\n0.500000 0.160068 0.000000 Mg\n0.225923 0.151747 0.133600 S\n0.774077 0.848253 0.866400 S\n0.774077 0.151747 0.866400 S\n0.225923 0.848253 0.133600 S\n0.725923 0.651747 0.133600 S\n0.274077 0.348253 0.866400 S\n0.274077 0.651747 0.866400 S\n0.725923 0.348253 0.133600 S\n0.300314 0.000000 0.716773 S\n0.699686 0.000000 0.283227 S\n0.800314 0.500000 0.716773 S\n0.199686 0.500000 0.283227 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"S"
],
"chemical_system": "Mg-Nd-S",
"density": 3.1707739911668313,
"density_atomic": 0.03606312428619642,
"volume": 554.5831204551301,
"volume_molar": 16.698888072504143,
"formula_full": "Nd4 Mg4 S12",
"formula_reduced": "NdMgS3",
"formula_anonymous": "ABC3",
"energy": -105.67096656,
"energy_per_atom": -5.283548328,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -99.63496656,
"band_gap": 0.2931000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.466000Z",
"spacegroup": 12
},
{
"id": "mp-1222800",
"created_at": "2022-09-04T14:43:12.724607Z",
"structure_string": "La1 Gd1 Cl2 O2\n1.0\n4.045936 0.000000 0.000000\n0.000000 4.045936 0.000000\n0.000000 0.000000 6.917652\nLa Gd Cl O\n1 1 2 2\ndirect\n0.000000 0.000000 0.174701 La\n0.500000 0.500000 0.832643 Gd\n0.000000 0.000000 0.632127 Cl\n0.500000 0.500000 0.371028 Cl\n0.500000 0.000000 0.994050 O\n0.000000 0.500000 0.994050 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Gd",
"Cl",
"O"
],
"chemical_system": "Cl-Gd-La-O",
"density": 5.8518186889663575,
"density_atomic": 0.05298519322777847,
"volume": 113.23918314700774,
"volume_molar": 11.365705007645007,
"formula_full": "La1 Gd1 Cl2 O2",
"formula_reduced": "LaGd(ClO)2",
"formula_anonymous": "ABC2D2",
"energy": -53.796530880000006,
"energy_per_atom": -8.966088480000002,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -51.19453088,
"band_gap": 3.0539,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0004901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.750000Z",
"spacegroup": 99
},
{
"id": "mp-1175958",
"created_at": "2022-09-04T14:43:12.725935Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.917014 0.000000 0.000000\n-2.610369 -5.916085 0.000000\n-2.859049 0.118045 -8.097801\nLi Mn Co O\n9 2 5 16\ndirect\n0.732264 0.740372 0.259671 Li\n0.254718 0.997306 0.505223 Li\n0.273279 0.744690 0.265597 Li\n0.746122 0.995674 0.502694 Li\n0.739472 0.259653 0.735225 Li\n0.255296 0.260168 0.740350 Li\n0.238413 0.498675 0.995771 Li\n0.756605 0.503394 0.996737 Li\n0.498040 0.500730 0.502690 Li\n0.006070 0.002101 0.997452 Mn\n0.501342 0.253219 0.255302 Mn\n0.998804 0.503023 0.499933 Co\n0.501876 0.747086 0.746899 Co\n0.503424 0.999506 0.998486 Co\n0.010073 0.258829 0.252533 Co\n0.986910 0.740564 0.748722 Co\n0.147223 0.027340 0.241078 O\n0.613416 0.247250 0.482703 O\n0.611699 0.009191 0.233198 O\n0.099075 0.263671 0.480611 O\n0.107319 0.509380 0.743021 O\n0.615906 0.515188 0.752943 O\n0.659541 0.786459 0.993983 O\n0.115968 0.761735 0.991217 O\n0.380073 0.485984 0.244991 O\n0.892576 0.736933 0.514644 O\n0.844775 0.470717 0.251636 O\n0.368628 0.740591 0.515256 O\n0.393188 0.985836 0.767171 O\n0.897077 0.994753 0.762387 O\n0.893054 0.238932 0.015197 O\n0.357775 0.221049 0.006680 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.235299947058626,
"density_atomic": 0.11288750548054513,
"volume": 283.4680407170024,
"volume_molar": 5.334638881747499,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.45165797,
"energy_per_atom": -6.4828643115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -184.93365797,
"band_gap": 0.4571999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.583000Z",
"spacegroup": 1
},
{
"id": "mp-757422",
"created_at": "2022-09-04T14:43:12.730268Z",
"structure_string": "Li8 Mn8 Si16 O48\n1.0\n5.221752 0.000000 0.000000\n0.013752 8.923719 0.000000\n0.245522 0.063045 18.413500\nLi Mn Si O\n8 8 16 48\ndirect\n0.627492 0.988023 0.123278 Li\n0.127379 0.511144 0.124228 Li\n0.622532 0.841241 0.375373 Li\n0.625496 0.506170 0.374670 Li\n0.873591 0.001975 0.622726 Li\n0.875447 0.345118 0.623209 Li\n0.376791 0.659627 0.876626 Li\n0.874844 0.840550 0.876945 Li\n0.612618 0.352160 0.125566 Mn\n0.110863 0.146789 0.125841 Mn\n0.119945 0.647923 0.375069 Mn\n0.129200 0.008539 0.373154 Mn\n0.370902 0.511506 0.623696 Mn\n0.379203 0.147721 0.622527 Mn\n0.372026 0.997662 0.875160 Mn\n0.871611 0.501333 0.876128 Mn\n0.695747 0.659448 0.028953 Si\n0.195343 0.840241 0.028983 Si\n0.430139 0.657058 0.228402 Si\n0.936728 0.836967 0.227848 Si\n0.441420 0.163903 0.271900 Si\n0.938075 0.340327 0.271872 Si\n0.704526 0.163519 0.473243 Si\n0.208132 0.339653 0.473321 Si\n0.797473 0.664185 0.525336 Si\n0.293180 0.840531 0.525481 Si\n0.067890 0.661658 0.726988 Si\n0.570826 0.844727 0.726635 Si\n0.082052 0.156872 0.771292 Si\n0.575654 0.339565 0.772373 Si\n0.787846 0.163882 0.972324 Si\n0.287910 0.335168 0.972412 Si\n0.401835 0.708311 0.053918 O\n0.900642 0.791419 0.054071 O\n0.791726 0.161848 0.061311 O\n0.292722 0.336735 0.061129 O\n0.780998 0.506706 0.071966 O\n0.279796 0.992248 0.071994 O\n0.451226 0.176235 0.182441 O\n0.954975 0.320508 0.182125 O\n0.937581 0.004684 0.195038 O\n0.441272 0.491578 0.193788 O\n0.662320 0.767955 0.200725 O\n0.163748 0.728416 0.194969 O\n0.163503 0.227806 0.305681 O\n0.671230 0.264964 0.303757 O\n0.940417 0.506118 0.302822 O\n0.426291 0.998483 0.309415 O\n0.426540 0.659598 0.317426 O\n0.957384 0.834733 0.317375 O\n0.817587 0.018805 0.429897 O\n0.297990 0.490732 0.432936 O\n0.815876 0.651264 0.436942 O\n0.284668 0.847361 0.436329 O\n0.405559 0.200921 0.445573 O\n0.908531 0.299919 0.452613 O\n0.097896 0.699360 0.552852 O\n0.593267 0.800138 0.547213 O\n0.683334 0.151899 0.561977 O\n0.222916 0.342667 0.563053 O\n0.684334 0.518500 0.568303 O\n0.195686 0.989081 0.565761 O\n0.076073 0.158104 0.683384 O\n0.547932 0.343873 0.684868 O\n0.560093 0.008909 0.690844 O\n0.073130 0.500160 0.684777 O\n0.350468 0.724558 0.694395 O\n0.843938 0.772640 0.696474 O\n0.350156 0.227307 0.806142 O\n0.850824 0.268462 0.801093 O\n0.581854 0.501329 0.812738 O\n0.080344 0.995274 0.812373 O\n0.058322 0.650141 0.814171 O\n0.553786 0.844903 0.814537 O\n0.675459 0.017177 0.932467 O\n0.175646 0.482898 0.932838 O\n0.700904 0.646022 0.940911 O\n0.199731 0.853816 0.940920 O\n0.092723 0.195515 0.946154 O\n0.593888 0.304732 0.945956 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.3139704341616882,
"density_atomic": 0.09323769164162843,
"volume": 858.0221001983911,
"volume_molar": 6.458912328231919,
"formula_full": "Li8 Mn8 Si16 O48",
"formula_reduced": "LiMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -636.0176399100001,
"energy_per_atom": -7.950220498875001,
"energy_above_hull": null,
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"energy_uncorrected": -589.69763991,
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"updated_at": "2021-11-28T01:36:06.637000Z",
"spacegroup": 1
},
{
"id": "mp-1182647",
"created_at": "2022-09-04T14:43:12.740352Z",
"structure_string": "B20 Pb6 O40\n1.0\n8.527731 4.881612 0.000000\n-8.527731 4.881612 0.000000\n0.000000 0.169285 8.597648\nB Pb O\n20 6 40\ndirect\n0.500081 0.309505 0.330717 B\n0.692429 0.193847 0.343404 B\n0.808454 0.498270 0.323351 B\n0.309505 0.500081 0.830717 B\n0.193847 0.692429 0.843404 B\n0.498270 0.808454 0.823351 B\n0.631525 0.601042 0.284437 B\n0.397221 0.027850 0.302932 B\n0.969571 0.370175 0.295141 B\n0.601042 0.631525 0.784437 B\n0.027850 0.397221 0.802932 B\n0.370175 0.969571 0.795141 B\n0.397766 0.138781 0.565638 B\n0.863336 0.274757 0.569850 B\n0.737681 0.601957 0.552744 B\n0.138781 0.397766 0.065638 B\n0.274757 0.863336 0.069850 B\n0.601957 0.737681 0.052744 B\n0.985295 0.002123 0.483621 B\n0.002123 0.985295 0.983621 B\n0.131800 0.736705 0.486021 Pb\n0.252627 0.398177 0.478867 Pb\n0.600702 0.851460 0.470951 Pb\n0.736705 0.131800 0.986021 Pb\n0.398177 0.252627 0.978867 Pb\n0.851460 0.600702 0.970951 Pb\n0.454996 0.286907 0.499236 O\n0.714607 0.188203 0.511247 O\n0.824440 0.540915 0.491287 O\n0.286907 0.454996 0.999236 O\n0.188203 0.714607 0.011247 O\n0.540915 0.824440 0.991287 O\n0.399652 0.169459 0.241567 O\n0.829422 0.224706 0.251357 O\n0.775096 0.603347 0.231074 O\n0.169459 0.399652 0.741567 O\n0.224706 0.829422 0.751357 O\n0.603347 0.775096 0.731074 O\n0.647813 0.638983 0.455001 O\n0.355183 0.010185 0.471488 O\n0.993021 0.365214 0.469115 O\n0.638983 0.647813 0.955001 O\n0.010185 0.355183 0.971488 O\n0.365214 0.993021 0.969115 O\n0.389867 0.116204 0.725061 O\n0.885360 0.281457 0.727625 O\n0.724757 0.612331 0.711229 O\n0.116204 0.389867 0.225061 O\n0.281457 0.885360 0.227625 O\n0.612331 0.724757 0.211229 O\n0.491646 0.442321 0.267379 O\n0.557984 0.045415 0.291285 O\n0.948535 0.505853 0.261799 O\n0.442321 0.491646 0.767379 O\n0.045415 0.557984 0.791285 O\n0.505853 0.948535 0.761799 O\n0.665053 0.333169 0.313709 O\n0.333169 0.665053 0.813709 O\n0.664696 0.349352 0.963155 O\n0.349352 0.664696 0.463155 O\n0.134699 0.137457 0.490748 O\n0.853887 0.019421 0.478743 O\n0.982320 0.863134 0.489220 O\n0.137457 0.134699 0.990748 O\n0.019421 0.853887 0.978743 O\n0.863134 0.982320 0.989220 O\n",
"nsites": 66,
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"elements": [
"B",
"Pb",
"O"
],
"chemical_system": "B-O-Pb",
"density": 4.870090776490415,
"density_atomic": 0.09220140287440408,
"volume": 715.8242493327851,
"volume_molar": 6.531506649853588,
"formula_full": "B20 Pb6 O40",
"formula_reduced": "B10Pb3O20",
"formula_anonymous": "A3B10C20",
"energy": -513.8935030499999,
"energy_per_atom": -7.786265197727272,
"energy_above_hull": null,
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"band_gap": 0.2968000000000002,
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"updated_at": "2021-11-28T01:35:58.921000Z",
"spacegroup": 9
},
{
"id": "mp-1219367",
"created_at": "2022-09-04T14:43:12.742042Z",
"structure_string": "Sc1 Mn6 Ga1 Ge5\n1.0\n-2.553497 -4.422384 0.000000\n-2.553835 4.422579 0.000000\n0.000000 0.000000 -8.164676\nSc Mn Ga Ge\n1 6 1 5\ndirect\n0.999982 0.000001 0.000000 Sc\n0.000734 0.500373 0.246663 Mn\n0.499617 0.999248 0.246666 Mn\n0.499619 0.500372 0.246657 Mn\n0.000734 0.500373 0.753337 Mn\n0.499617 0.999248 0.753334 Mn\n0.499619 0.500372 0.753343 Mn\n0.666619 0.333316 0.500000 Ga\n0.333320 0.666674 0.000000 Ge\n0.666640 0.333337 0.000000 Ge\n0.999990 0.000001 0.337545 Ge\n0.999990 0.000001 0.662455 Ge\n0.333320 0.666682 0.500000 Ge\n",
"nsites": 13,
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"elements": [
"Sc",
"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Mn-Sc",
"density": 7.271038123507003,
"density_atomic": 0.07049272236204404,
"volume": 184.41620020338004,
"volume_molar": 8.542925508069963,
"formula_full": "Sc1 Mn6 Ga1 Ge5",
"formula_reduced": "ScMn6GaGe5",
"formula_anonymous": "ABC5D6",
"energy": -91.51205496,
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"updated_at": "2021-11-28T01:36:04.176000Z",
"spacegroup": 187
},
{
"id": "mp-978266",
"created_at": "2022-09-04T14:43:12.745051Z",
"structure_string": "Mg2 Zn1 Pt1\n1.0\n0.000000 3.217371 3.217371\n3.217371 0.000000 3.217371\n3.217371 3.217371 0.000000\nMg Zn Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"Pt"
],
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"density": 7.7058205845152346,
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"volume": 66.6090783549627,
"volume_molar": 10.028231143686368,
"formula_full": "Mg2 Zn1 Pt1",
"formula_reduced": "Mg2ZnPt",
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