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{
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"results": [
{
"id": "mp-1229109",
"created_at": "2022-09-04T14:39:09.138310Z",
"structure_string": "Cs2 Os1 Br1 Cl1 F4\n1.0\n-3.639443 3.639443 4.363197\n3.639443 -3.639443 4.363197\n3.639443 3.639443 -4.363197\nCs Os Br Cl F\n2 1 1 1 4\ndirect\n0.748664 0.248664 0.500000 Cs\n0.248664 0.748664 0.500000 Cs\n0.999733 0.999733 0.000000 Os\n0.286922 0.286922 0.000000 Br\n0.730116 0.730116 0.000000 Cl\n0.806768 0.806768 0.616785 F\n0.189983 0.189983 0.383215 F\n0.189983 0.806768 0.000000 F\n0.806768 0.189983 0.000000 F\n",
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{
"id": "mp-777359",
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"structure_string": "Li5 Mn8 B8 O24\n1.0\n5.335068 0.000000 0.000000\n-0.080040 9.024467 0.000000\n-2.262416 -4.418235 10.395464\nLi Mn B O\n5 8 8 24\ndirect\n0.932210 0.063435 0.165184 Li\n0.872399 0.708003 0.422176 Li\n0.697202 0.849015 0.662910 Li\n0.592601 0.455662 0.922526 Li\n0.353405 0.219663 0.406510 Li\n0.914720 0.711288 0.128412 Mn\n0.847576 0.353027 0.377984 Mn\n0.654204 0.176104 0.625450 Mn\n0.405678 0.233290 0.126966 Mn\n0.604045 0.793666 0.890078 Mn\n0.353105 0.864515 0.383117 Mn\n0.174611 0.624609 0.632719 Mn\n0.084860 0.246523 0.868707 Mn\n0.878425 0.367253 0.112525 B\n0.865865 0.014024 0.377631 B\n0.631146 0.496637 0.617204 B\n0.412767 0.902506 0.146540 B\n0.603830 0.120681 0.863347 B\n0.365732 0.530350 0.386569 B\n0.146653 0.974128 0.623022 B\n0.098441 0.592860 0.870719 B\n0.996386 0.134500 0.363308 O\n0.960727 0.862912 0.351537 O\n0.809772 0.271226 0.174421 O\n0.753079 0.495572 0.109189 O\n0.867645 0.478797 0.583050 O\n0.639443 0.874180 0.099994 O\n0.875329 0.633657 0.918593 O\n0.632747 0.041815 0.418577 O\n0.701545 0.240400 0.827112 O\n0.711653 0.980938 0.842839 O\n0.503497 0.662148 0.393471 O\n0.444083 0.375957 0.335574 O\n0.550712 0.651598 0.665076 O\n0.318521 0.796132 0.196949 O\n0.476526 0.363602 0.594665 O\n0.275826 0.026916 0.142518 O\n0.373025 0.971939 0.573822 O\n0.082272 0.317553 0.051393 O\n0.398519 0.158057 0.922420 O\n0.137849 0.545343 0.434919 O\n0.225654 0.466236 0.876956 O\n0.201461 0.694378 0.818147 O\n0.053460 0.123351 0.680084 O\n0.021327 0.835120 0.610375 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.134222182222576,
"density_atomic": 0.08990981717762371,
"volume": 500.50151821684904,
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"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -365.30189694,
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"spacegroup": 1
},
{
"id": "mp-765203",
"created_at": "2022-09-04T14:39:09.143265Z",
"structure_string": "Li11 Cr3 Fe3 O16\n1.0\n2.953316 5.203058 0.000000\n-2.953316 5.203058 0.000000\n0.000000 1.345136 9.956693\nLi Cr Fe O\n11 3 3 16\ndirect\n0.045524 0.045524 0.996566 Li\n0.636242 0.142932 0.442579 Li\n0.302410 0.302410 0.944447 Li\n0.351695 0.351695 0.203575 Li\n0.225290 0.225290 0.443815 Li\n0.142932 0.636242 0.442579 Li\n0.640673 0.640673 0.462877 Li\n0.672798 0.672798 0.710891 Li\n0.544556 0.544556 0.990507 Li\n0.800852 0.800852 0.929776 Li\n0.028510 0.028510 0.512130 Li\n0.850295 0.351375 0.219381 Cr\n0.351375 0.850295 0.219381 Cr\n0.170305 0.170305 0.716300 Cr\n0.669046 0.172885 0.713470 Fe\n0.172885 0.669046 0.713470 Fe\n0.848921 0.848921 0.211581 Fe\n0.184288 0.184288 0.114724 O\n0.488650 0.009859 0.820514 O\n0.715273 0.197444 0.107413 O\n0.988568 0.988568 0.825031 O\n0.341983 0.341983 0.590415 O\n0.009859 0.488650 0.820514 O\n0.476997 0.476997 0.818240 O\n0.855825 0.332309 0.604119 O\n0.197444 0.715273 0.107413 O\n0.504208 0.521180 0.327464 O\n0.332309 0.855825 0.604119 O\n0.987979 0.511480 0.328309 O\n0.692183 0.692183 0.106904 O\n0.511480 0.987979 0.328309 O\n0.861614 0.861614 0.601686 O\n0.002528 0.002528 0.331323 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"Fe",
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],
"chemical_system": "Cr-Fe-Li-O",
"density": 3.559177578182536,
"density_atomic": 0.10784505650493485,
"volume": 305.99455431218547,
"volume_molar": 5.5840675086710485,
"formula_full": "Li11 Cr3 Fe3 O16",
"formula_reduced": "Li11Cr3Fe3O16",
"formula_anonymous": "A3B3C11D16",
"energy": -221.73856713,
"energy_per_atom": -6.719350519090909,
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"updated_at": "2021-11-28T01:34:33.337000Z",
"spacegroup": 1
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{
"id": "mp-246",
"created_at": "2022-09-04T14:39:09.132435Z",
"structure_string": "Ti1 F3\n1.0\n3.950482 0.000000 0.000000\n0.000000 3.950482 0.000000\n0.000000 0.000000 3.950482\nTi F\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 4,
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"elements": [
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"chemical_system": "F-Ti",
"density": 2.8243456149520547,
"density_atomic": 0.06487983390351083,
"volume": 61.65243896815138,
"volume_molar": 9.28199164158792,
"formula_full": "Ti1 F3",
"formula_reduced": "TiF3",
"formula_anonymous": "AB3",
"energy": -28.31522658,
"energy_per_atom": -7.078806645,
"energy_above_hull": null,
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"energy_uncorrected": -26.92922658,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.717000Z",
"spacegroup": 221
},
{
"id": "mp-7361",
"created_at": "2022-09-04T14:39:09.131162Z",
"structure_string": "Sr1 Co2 Ge2\n1.0\n-2.016675 2.016675 5.492057\n2.016675 -2.016675 5.492057\n2.016675 2.016675 -5.492057\nSr Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.640984 0.640984 0.000000 Ge\n0.359016 0.359016 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Co-Ge-Sr",
"density": 6.519288707190946,
"density_atomic": 0.05596327838500967,
"volume": 89.3443011969667,
"volume_molar": 10.760879158239398,
"formula_full": "Sr1 Co2 Ge2",
"formula_reduced": "Sr(CoGe)2",
"formula_anonymous": "AB2C2",
"energy": -27.28843535,
"energy_per_atom": -5.45768707,
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"updated_at": "2021-11-28T01:34:25.835000Z",
"spacegroup": 139
},
{
"id": "mp-1079261",
"created_at": "2022-09-04T14:39:15.745139Z",
"structure_string": "Er2 Cu2 Sb4\n1.0\n4.291812 0.000000 0.000000\n0.000000 4.291812 0.000000\n0.000000 0.000000 9.780493\nEr Cu Sb\n2 2 4\ndirect\n0.000000 0.500000 0.750303 Er\n0.500000 0.000000 0.249697 Er\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.336519 Sb\n0.500000 0.000000 0.663481 Sb\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cu-Er-Sb",
"density": 8.744057050043276,
"density_atomic": 0.04440663459613424,
"volume": 180.1532602674743,
"volume_molar": 13.561353646295569,
"formula_full": "Er2 Cu2 Sb4",
"formula_reduced": "ErCuSb2",
"formula_anonymous": "ABC2",
"energy": -39.21080767,
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"updated_at": "2021-11-28T01:34:33.730000Z",
"spacegroup": 129
},
{
"id": "mp-1347745",
"created_at": "2022-09-04T14:39:09.114577Z",
"structure_string": "Li5 Fe3 Co2 O10\n1.0\n5.067870 0.000000 0.000000\n-1.028731 5.083299 0.000000\n-1.508612 -2.779454 7.259843\nLi Fe Co O\n5 3 2 10\ndirect\n0.800321 0.499570 0.413115 Li\n0.605791 0.513305 0.772445 Li\n0.000000 0.000000 0.500000 Li\n0.394209 0.486695 0.227555 Li\n0.199679 0.500430 0.586885 Li\n0.000000 0.500000 0.000000 Fe\n0.798913 0.000958 0.892561 Fe\n0.201087 0.999042 0.107439 Fe\n0.416535 0.008937 0.682678 Co\n0.583465 0.991063 0.317322 Co\n0.184646 0.248551 0.863720 O\n0.392679 0.765905 0.948773 O\n0.589146 0.768033 0.545819 O\n0.992274 0.238864 0.234959 O\n0.779271 0.233666 0.663826 O\n0.220729 0.766334 0.336174 O\n0.007726 0.761136 0.765041 O\n0.410854 0.231967 0.454181 O\n0.607321 0.234095 0.051227 O\n0.815354 0.751449 0.136280 O\n",
"nsites": 20,
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"formula_full": "Li5 Fe3 Co2 O10",
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{
"id": "mp-1353996",
"created_at": "2022-09-04T14:39:15.760770Z",
"structure_string": "Mg4 Co12 O28\n1.0\n5.241598 0.000000 0.000000\n0.000000 10.006275 0.000000\n0.000000 0.000000 10.029259\nMg Co O\n4 12 28\ndirect\n0.351659 0.074224 0.250000 Mg\n0.851659 0.425776 0.750000 Mg\n0.648341 0.925776 0.750000 Mg\n0.148341 0.574224 0.250000 Mg\n0.698078 0.687265 0.974104 Co\n0.198078 0.812735 0.025896 Co\n0.301922 0.312735 0.474104 Co\n0.801922 0.187265 0.525896 Co\n0.692112 0.773926 0.250000 Co\n0.192112 0.726074 0.750000 Co\n0.307888 0.226074 0.750000 Co\n0.807888 0.273926 0.250000 Co\n0.198078 0.812735 0.474104 Co\n0.698078 0.687265 0.525896 Co\n0.801922 0.187265 0.974104 Co\n0.301922 0.312735 0.025896 Co\n0.062101 0.288039 0.878263 O\n0.562101 0.211961 0.121737 O\n0.937899 0.711961 0.378263 O\n0.437899 0.788039 0.621737 O\n0.937899 0.711961 0.121737 O\n0.437899 0.788039 0.878263 O\n0.062101 0.288039 0.621737 O\n0.562101 0.211961 0.378263 O\n0.540582 0.288555 0.881270 O\n0.040582 0.211445 0.118730 O\n0.459418 0.711445 0.381270 O\n0.959418 0.788555 0.618730 O\n0.459418 0.711445 0.118730 O\n0.959418 0.788555 0.881270 O\n0.540582 0.288555 0.618730 O\n0.040582 0.211445 0.381270 O\n0.835176 0.439963 0.250000 O\n0.335176 0.060037 0.750000 O\n0.164824 0.560037 0.750000 O\n0.664824 0.939963 0.250000 O\n0.780076 0.036032 0.594500 O\n0.280076 0.463968 0.405500 O\n0.219924 0.963968 0.094500 O\n0.719924 0.536032 0.905500 O\n0.219924 0.963968 0.405500 O\n0.719924 0.536032 0.594500 O\n0.780076 0.036032 0.905500 O\n0.280076 0.463968 0.094500 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.953554220164996,
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"volume": 526.0233117918921,
"volume_molar": 7.199514606027595,
"formula_full": "Mg4 Co12 O28",
"formula_reduced": "MgCo3O7",
"formula_anonymous": "AB3C7",
"energy": -283.81972838,
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"updated_at": "2021-11-28T01:34:32.573000Z",
"spacegroup": 62
},
{
"id": "mp-775434",
"created_at": "2022-09-04T14:39:15.773111Z",
"structure_string": "Cr2 Bi2 O8\n1.0\n-3.695516 3.695516 3.228883\n3.695516 -3.695516 3.228883\n3.695516 3.695516 -3.228883\nCr Bi O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.922397 0.601623 0.679225 O\n0.398377 0.077603 0.320775 O\n0.922397 0.243172 0.320775 O\n0.756828 0.077603 0.679225 O\n0.493172 0.672397 0.820775 O\n0.327603 0.506828 0.179225 O\n0.851623 0.672397 0.179225 O\n0.327603 0.148377 0.820775 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.118787476964494,
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"volume": 176.3853347463816,
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"formula_full": "Cr2 Bi2 O8",
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"formula_anonymous": "ABC4",
"energy": -87.49650625,
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"spacegroup": 141
},
{
"id": "mp-1094683",
"created_at": "2022-09-04T14:39:15.760192Z",
"structure_string": "Mg16 Al13\n1.0\n-5.262493 5.262493 5.262493\n5.262493 -5.262493 5.262493\n5.262493 5.262493 -5.262493\nMg Al\n16 13\ndirect\n0.316304 0.000000 0.602557 Mg\n0.602557 0.000000 0.316304 Mg\n0.397443 0.397443 0.713747 Mg\n0.713747 0.397443 0.397443 Mg\n0.000000 0.602557 0.316304 Mg\n0.316304 0.602557 0.000000 Mg\n0.655469 0.655469 0.655469 Mg\n0.000000 0.344531 0.000000 Mg\n0.000000 0.000000 0.344531 Mg\n0.344531 0.000000 0.000000 Mg\n0.000000 0.316304 0.602557 Mg\n0.683696 0.683696 0.286253 Mg\n0.602557 0.316304 0.000000 Mg\n0.286253 0.683696 0.683696 Mg\n0.397443 0.713747 0.397443 Mg\n0.683696 0.286253 0.683696 Mg\n0.000000 0.000000 0.000000 Al\n0.184782 0.184782 0.817599 Al\n0.000000 0.815218 0.632818 Al\n0.817599 0.184782 0.184782 Al\n0.632818 0.815218 0.000000 Al\n0.367182 0.182401 0.367182 Al\n0.184782 0.817599 0.184782 Al\n0.815218 0.000000 0.632818 Al\n0.632818 0.000000 0.815218 Al\n0.182401 0.367182 0.367182 Al\n0.367182 0.367182 0.182401 Al\n0.815218 0.632818 0.000000 Al\n0.000000 0.632818 0.815218 Al\n",
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"formula_full": "Mg16 Al13",
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"energy_uncorrected": -74.75778146,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.735000Z",
"spacegroup": 217
},
{
"id": "mp-20883",
"created_at": "2022-09-04T14:39:15.767531Z",
"structure_string": "Fe6 Sn2\n1.0\n2.743295 -4.751526 0.000000\n2.743295 4.751526 0.000000\n0.000000 0.000000 4.310418\nFe Sn\n6 2\ndirect\n0.849231 0.150769 0.250000 Fe\n0.849231 0.698463 0.250000 Fe\n0.301537 0.150769 0.250000 Fe\n0.150769 0.849231 0.750000 Fe\n0.150769 0.301537 0.750000 Fe\n0.698463 0.849231 0.750000 Fe\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Sn"
],
"chemical_system": "Fe-Sn",
"density": 8.459837036418406,
"density_atomic": 0.07119262094720098,
"volume": 112.37119653079058,
"volume_molar": 8.458939535975558,
"formula_full": "Fe6 Sn2",
"formula_reduced": "Fe3Sn",
"formula_anonymous": "AB3",
"energy": -58.56341017,
"energy_per_atom": -7.32042627125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.56341017,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.076000Z",
"spacegroup": 194
},
{
"id": "mp-9630",
"created_at": "2022-09-04T14:39:15.790033Z",
"structure_string": "Tl1 Cr1 S2\n1.0\n7.481026 -1.807662 0.000000\n7.481026 1.807662 0.000000\n7.044236 0.000000 3.100345\nTl Cr S\n1 1 2\ndirect\n0.833729 0.833729 0.833729 Tl\n0.000174 0.000174 0.000174 Cr\n0.389780 0.389780 0.389780 S\n0.609617 0.609617 0.609617 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Cr",
"S"
],
"chemical_system": "Cr-S-Tl",
"density": 6.3470432309605185,
"density_atomic": 0.047702548205897755,
"volume": 83.85296279634504,
"volume_molar": 12.624358627565826,
"formula_full": "Tl1 Cr1 S2",
"formula_reduced": "TlCrS2",
"formula_anonymous": "ABC2",
"energy": -23.58340967,
"energy_per_atom": -5.8958524175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -22.57740967,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.998049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.124000Z",
"spacegroup": 160
}
]
}