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{
"id": "mp-865429",
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{
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"formula_full": "Li4 Fe3 Cu2 Sn3 O16",
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{
"id": "mp-570864",
"created_at": "2022-09-04T14:39:06.623311Z",
"structure_string": "Er10 Ni2 Pb6\n1.0\n4.551118 -7.882767 0.000000\n4.551118 7.882767 0.000000\n0.000000 0.000000 6.646860\nEr Ni Pb\n10 2 6\ndirect\n0.000000 0.762467 0.750000 Er\n0.237533 0.000000 0.250000 Er\n0.762467 0.000000 0.750000 Er\n0.333333 0.666667 0.500000 Er\n0.000000 0.237533 0.250000 Er\n0.666667 0.333333 0.500000 Er\n0.762467 0.762467 0.250000 Er\n0.237533 0.237533 0.750000 Er\n0.333333 0.666667 0.000000 Er\n0.666667 0.333333 0.000000 Er\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.399312 0.399312 0.250000 Pb\n0.000000 0.399312 0.750000 Pb\n0.000000 0.600688 0.250000 Pb\n0.600688 0.000000 0.250000 Pb\n0.399312 0.000000 0.750000 Pb\n0.600688 0.600688 0.750000 Pb\n",
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"formula_full": "Er10 Ni2 Pb6",
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{
"id": "mp-1188542",
"created_at": "2022-09-04T14:39:06.626096Z",
"structure_string": "Sr1 Fe4 Sb12\n1.0\n-4.610443 4.610443 4.610443\n4.610443 -4.610443 4.610443\n4.610443 4.610443 -4.610443\nSr Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.336217 0.173387 0.837170 Sb\n0.663783 0.826613 0.162830 Sb\n0.663783 0.500954 0.837170 Sb\n0.336217 0.499046 0.162830 Sb\n0.173387 0.837170 0.336217 Sb\n0.826613 0.162830 0.663783 Sb\n0.500954 0.837170 0.663783 Sb\n0.499046 0.162830 0.336217 Sb\n0.837170 0.336217 0.173387 Sb\n0.162830 0.663783 0.826613 Sb\n0.837170 0.663783 0.500954 Sb\n0.162830 0.336217 0.499046 Sb\n",
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"formula_full": "Sr1 Fe4 Sb12",
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{
"id": "mp-22537",
"created_at": "2022-09-04T14:39:06.629524Z",
"structure_string": "Er3 Sn1 C1\n1.0\n5.552727 0.000000 0.000000\n0.000000 5.552727 0.000000\n0.000000 0.000000 5.552727\nEr Sn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Er3 Sn1 C1",
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{
"id": "mp-1077017",
"created_at": "2022-09-04T14:39:06.050518Z",
"structure_string": "Hf2 V4\n1.0\n-2.625408 2.625408 3.565635\n2.625408 -2.625408 3.565635\n2.625408 2.625408 -3.565635\nHf V\n2 4\ndirect\n0.500000 0.500000 0.000000 Hf\n0.250000 0.750000 0.500000 Hf\n0.875000 0.625000 0.750000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n",
"nsites": 6,
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{
"id": "mp-864744",
"created_at": "2022-09-04T14:39:06.635998Z",
"structure_string": "Ho1 Mg1 Rh2\n1.0\n0.000000 3.281780 3.281780\n3.281780 0.000000 3.281780\n3.281780 3.281780 0.000000\nHo Mg Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1175084",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.430538 2.635787 0.000000\n-1.430538 2.635787 0.000000\n0.000000 1.475457 29.534099\nLi Mn Co O\n7 2 3 12\ndirect\n0.321646 0.321646 0.912261 Li\n0.011162 0.011162 0.751799 Li\n0.669574 0.669574 0.585132 Li\n0.330241 0.330241 0.415162 Li\n0.001471 0.001471 0.250950 Li\n0.667776 0.667776 0.085036 Li\n0.668055 0.668055 0.832502 Li\n0.996547 0.996547 0.001332 Mn\n0.000821 0.000821 0.500146 Mn\n0.335873 0.335873 0.665787 Co\n0.666419 0.666419 0.332903 Co\n0.333141 0.333141 0.167501 Co\n0.651640 0.651640 0.965047 O\n0.332843 0.332843 0.788814 O\n0.985514 0.985514 0.628867 O\n0.641905 0.641905 0.460873 O\n0.312671 0.312671 0.296001 O\n0.001386 0.001386 0.129814 O\n0.000470 0.000470 0.875928 O\n0.678145 0.678145 0.699816 O\n0.359200 0.359200 0.539238 O\n0.020077 0.020077 0.369766 O\n0.664023 0.664023 0.205109 O\n0.349400 0.349400 0.040218 O\n",
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{
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"structure_string": "Li1 Ti1 S2 O2\n1.0\n1.783610 2.927295 0.000000\n-1.783610 2.927295 0.000000\n0.000000 0.736980 9.601308\nLi Ti S O\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.681950 0.681950 0.854176 S\n0.318050 0.318050 0.145824 S\n0.580189 0.580189 0.443878 O\n0.419811 0.419811 0.556122 O\n",
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{
"id": "mp-1076196",
"created_at": "2022-09-04T14:39:07.513416Z",
"structure_string": "Ba4 Sr28 Ti24 Mn8 O80\n1.0\n-0.000817 0.007509 11.293801\n11.392560 -0.005161 -0.000865\n-5.703096 15.994837 -5.636883\nBa Sr Ti Mn O\n4 28 24 8 80\ndirect\n0.310403 0.060585 0.122093 Ba\n0.310698 0.562613 0.118889 Ba\n0.811089 0.063767 0.122496 Ba\n0.062501 0.806546 0.121626 Ba\n0.301920 0.057863 0.604967 Sr\n0.306517 0.561640 0.608690 Sr\n0.804544 0.061664 0.608336 Sr\n0.808774 0.559378 0.112757 Sr\n0.805102 0.561575 0.609753 Sr\n0.196668 0.442600 0.388623 Sr\n0.194675 0.439566 0.889464 Sr\n0.191423 0.932999 0.382553 Sr\n0.195901 0.938801 0.889737 Sr\n0.695911 0.441960 0.388004 Sr\n0.695205 0.437623 0.887333 Sr\n0.698823 0.934265 0.386163 Sr\n0.698748 0.937113 0.893817 Sr\n0.060085 0.305346 0.112205 Sr\n0.057079 0.297486 0.609139 Sr\n0.055912 0.800542 0.609296 Sr\n0.555047 0.305877 0.113602 Sr\n0.556475 0.298301 0.609263 Sr\n0.558095 0.797396 0.112029 Sr\n0.554553 0.792066 0.604227 Sr\n0.440753 0.196675 0.385733 Sr\n0.444578 0.201960 0.890268 Sr\n0.446523 0.692716 0.385270 Sr\n0.445921 0.699801 0.889413 Sr\n0.947923 0.201074 0.388386 Sr\n0.944313 0.203756 0.888085 Sr\n0.945908 0.697888 0.388537 Sr\n0.945826 0.699109 0.890516 Sr\n0.997556 0.997970 0.992767 Ti\n0.002925 0.000250 0.500491 Ti\n0.999058 0.497313 0.996803 Ti\n0.005672 0.503500 0.505559 Ti\n0.498722 0.997313 0.992749 Ti\n0.498887 0.993355 0.489949 Ti\n0.501274 0.496466 0.994863 Ti\n0.503475 0.498765 0.501523 Ti\n0.249882 0.248486 0.996570 Ti\n0.253497 0.251802 0.502607 Ti\n0.252027 0.749160 0.997804 Ti\n0.253041 0.749673 0.500549 Ti\n0.755957 0.254513 0.006706 Ti\n0.756092 0.252826 0.503548 Ti\n0.751062 0.747572 0.998503 Ti\n0.754083 0.750392 0.501372 Ti\n0.120713 0.107861 0.255537 Ti\n0.115610 0.606781 0.251096 Ti\n0.620304 0.102839 0.254254 Ti\n0.602635 0.084399 0.748778 Ti\n0.622308 0.608568 0.251108 Ti\n0.366530 0.393777 0.251943 Ti\n0.866131 0.401125 0.252862 Ti\n0.867991 0.881136 0.251863 Ti\n0.105497 0.093993 0.748734 Mn\n0.107454 0.592889 0.750395 Mn\n0.606266 0.593195 0.749395 Mn\n0.354763 0.408719 0.748500 Mn\n0.374792 0.875368 0.249616 Mn\n0.355258 0.898621 0.747778 Mn\n0.857288 0.409806 0.749219 Mn\n0.857281 0.906689 0.747889 Mn\n0.122577 0.118530 0.487553 O\n0.121464 0.123673 0.993621 O\n0.124252 0.621755 0.492342 O\n0.124866 0.624347 0.994807 O\n0.624452 0.121047 0.491501 O\n0.623308 0.124095 0.994521 O\n0.622001 0.619572 0.489196 O\n0.624936 0.622236 0.995457 O\n0.127597 0.374506 0.004289 O\n0.129786 0.376772 0.505180 O\n0.126843 0.878557 0.002904 O\n0.129169 0.875167 0.502539 O\n0.629508 0.375249 0.003790 O\n0.628850 0.373515 0.501308 O\n0.628569 0.878386 0.007850 O\n0.631141 0.879193 0.508577 O\n0.374271 0.118011 0.491082 O\n0.376158 0.122200 0.995106 O\n0.374529 0.619919 0.491446 O\n0.376518 0.621105 0.993300 O\n0.873119 0.119791 0.489646 O\n0.873758 0.123669 0.994161 O\n0.875107 0.621106 0.493288 O\n0.872561 0.620518 0.995101 O\n0.382394 0.376623 0.005421 O\n0.380365 0.378109 0.505967 O\n0.383551 0.880407 0.004098 O\n0.382335 0.880219 0.506650 O\n0.877042 0.376411 0.002315 O\n0.881063 0.379304 0.504693 O\n0.880017 0.880878 0.006645 O\n0.880036 0.879147 0.506813 O\n0.068653 0.095183 0.140415 O\n0.073228 0.079218 0.623340 O\n0.060189 0.568155 0.130233 O\n0.071517 0.580332 0.624819 O\n0.573917 0.097864 0.141777 O\n0.586694 0.097385 0.645770 O\n0.574017 0.576534 0.132599 O\n0.571656 0.578642 0.623430 O\n0.431488 0.415261 0.369648 O\n0.445079 0.418116 0.872169 O\n0.447613 0.915621 0.377112 O\n0.447251 0.922626 0.872632 O\n0.938139 0.420331 0.368476 O\n0.945776 0.422041 0.872771 O\n0.933001 0.912566 0.370868 O\n0.936238 0.920822 0.871851 O\n0.315971 0.307054 0.131516 O\n0.317534 0.291797 0.623285 O\n0.322738 0.805772 0.121164 O\n0.320473 0.795821 0.624102 O\n0.818156 0.312717 0.130772 O\n0.820401 0.297133 0.622475 O\n0.813801 0.798515 0.131355 O\n0.815541 0.793467 0.625749 O\n0.186175 0.212539 0.370733 O\n0.197025 0.202657 0.873495 O\n0.189028 0.697138 0.371134 O\n0.197352 0.705106 0.873803 O\n0.699228 0.209238 0.365751 O\n0.686222 0.197131 0.853641 O\n0.692173 0.701405 0.372353 O\n0.693632 0.705317 0.874873 O\n0.480384 0.040506 0.261899 O\n0.439302 0.067280 0.747257 O\n0.480104 0.520389 0.257881 O\n0.422851 0.576865 0.748280 O\n0.981290 0.021660 0.259386 O\n0.922973 0.074116 0.748036 O\n0.962514 0.537724 0.252364 O\n0.924407 0.578430 0.749252 O\n0.213498 0.468743 0.251352 O\n0.172558 0.422459 0.748727 O\n0.232036 0.993773 0.259947 O\n0.177208 0.926874 0.749305 O\n0.710548 0.456761 0.251746 O\n0.674675 0.426315 0.747989 O\n0.718236 0.970346 0.250103 O\n0.665442 0.934568 0.748597 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.736780812246987,
"density_atomic": 0.06996641257009115,
"volume": 2058.130390146033,
"volume_molar": 8.607188133259115,
"formula_full": "Ba4 Sr28 Ti24 Mn8 O80",
"formula_reduced": "BaSr7Ti6Mn2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1169.73757102,
"energy_per_atom": -8.123177576527777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1101.43357102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.412763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.968000Z",
"spacegroup": 1
},
{
"id": "mp-19051",
"created_at": "2022-09-04T14:39:06.645672Z",
"structure_string": "La2 Co2 O6\n1.0\n-0.009589 -0.032776 5.449068\n4.814321 -0.014134 2.631792\n1.568511 4.564393 2.611702\nLa Co O\n2 2 6\ndirect\n0.250470 0.749472 0.749743 La\n0.749530 0.250529 0.250256 La\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.310953 0.254078 0.679178 O\n0.689047 0.745922 0.320823 O\n0.183157 0.822044 0.252920 O\n0.816843 0.177956 0.747081 O\n0.744670 0.682475 0.822495 O\n0.255328 0.317525 0.177505 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O",
"density": 6.789355866819111,
"density_atomic": 0.0831577003592321,
"volume": 120.25344564365179,
"volume_molar": 7.241831765410799,
"formula_full": "La2 Co2 O6",
"formula_reduced": "LaCoO3",
"formula_anonymous": "ABC3",
"energy": -79.79129366,
"energy_per_atom": -7.979129366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.39329366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.612000Z",
"spacegroup": 167
},
{
"id": "mp-1289222",
"created_at": "2022-09-04T14:39:07.786733Z",
"structure_string": "Mg4 Fe2 Ir2 O12\n1.0\n5.140021 0.000019 -0.019152\n0.000022 5.321160 0.000435\n-0.013280 0.000620 7.583000\nMg Fe Ir O\n4 2 2 12\ndirect\n0.010914 0.940206 0.247814 Mg\n0.489066 0.440194 0.252213 Mg\n0.510933 0.559805 0.747787 Mg\n0.989086 0.059793 0.752186 Mg\n0.000002 0.500006 0.999993 Fe\n0.500003 0.000002 0.500005 Fe\n0.999999 0.499999 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.134338 0.430446 0.745620 O\n0.182226 0.184908 0.069855 O\n0.176944 0.188521 0.427291 O\n0.323077 0.688567 0.072702 O\n0.317756 0.684919 0.430157 O\n0.365678 0.930462 0.754394 O\n0.634322 0.069537 0.245606 O\n0.682243 0.315081 0.569843 O\n0.676922 0.311433 0.927298 O\n0.817774 0.815090 0.930145 O\n0.823056 0.811478 0.572710 O\n0.865661 0.569553 0.254379 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Ir",
"O"
],
"chemical_system": "Fe-Ir-Mg-O",
"density": 6.287755064700875,
"density_atomic": 0.0964318648435096,
"volume": 207.4003238707056,
"volume_molar": 6.244969720094886,
"formula_full": "Mg4 Fe2 Ir2 O12",
"formula_reduced": "Mg2FeIrO6",
"formula_anonymous": "ABC2D6",
"energy": -140.46338608000002,
"energy_per_atom": -7.023169304000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.70738608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9952525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.822000Z",
"spacegroup": 14
}
]
}