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{
"id": "mp-770023",
"created_at": "2022-09-04T14:42:05.254715Z",
"structure_string": "Ag20 Hg30\n1.0\n8.932206 0.000000 0.000000\n-3.033333 8.426501 0.000000\n-0.141173 -0.148128 14.602694\nAg Hg\n20 30\ndirect\n0.004005 0.668697 0.999826 Ag\n0.813385 0.181484 0.825894 Ag\n0.645817 0.640958 0.002216 Ag\n0.357190 0.358162 0.999421 Ag\n0.682961 0.325873 0.675605 Ag\n0.663724 0.991955 0.001791 Ag\n0.171441 0.169435 0.834157 Ag\n0.496164 0.163098 0.504147 Ag\n0.666171 0.669420 0.670642 Ag\n0.855180 0.854352 0.500498 Ag\n0.141332 0.144404 0.498558 Ag\n0.179293 0.821084 0.822702 Ag\n0.327888 0.678346 0.678300 Ag\n0.667450 0.306721 0.320922 Ag\n0.825144 0.182831 0.174338 Ag\n0.165158 0.502350 0.501779 Ag\n0.665408 0.671291 0.332752 Ag\n0.166802 0.165505 0.170421 Ag\n0.318957 0.678019 0.320546 Ag\n0.179169 0.824548 0.176386 Ag\n0.000176 0.230875 0.999223 Hg\n0.791663 0.520915 0.839011 Hg\n0.878478 0.880163 0.880607 Hg\n0.373333 0.073789 0.703914 Hg\n0.982072 0.611683 0.653767 Hg\n0.448762 0.475442 0.816451 Hg\n0.352286 0.718111 0.983394 Hg\n0.825949 0.188110 0.465701 Hg\n0.998047 0.949740 0.683347 Hg\n0.542089 0.878078 0.817989 Hg\n0.114430 0.479979 0.845389 Hg\n0.731574 0.497363 0.497214 Hg\n0.256355 0.014762 0.993009 Hg\n0.383912 0.387683 0.613859 Hg\n0.020546 0.288847 0.659786 Hg\n0.000571 0.679264 0.367308 Hg\n0.673685 0.000927 0.633247 Hg\n0.316872 0.020896 0.338459 Hg\n0.506074 0.749880 0.490184 Hg\n0.380816 0.380832 0.382768 Hg\n0.852407 0.539235 0.180092 Hg\n0.483582 0.113043 0.158596 Hg\n0.923841 0.987239 0.316219 Hg\n0.491873 0.452801 0.182971 Hg\n0.221793 0.854584 0.526409 Hg\n0.685161 0.322641 0.004569 Hg\n0.048614 0.358430 0.317464 Hg\n0.889967 0.883375 0.115189 Hg\n0.545549 0.810057 0.177480 Hg\n0.174800 0.501745 0.132389 Hg\n",
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"volume": 1099.104514703687,
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"formula_full": "Ag20 Hg30",
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"updated_at": "2021-11-28T01:35:36.262000Z",
"spacegroup": 1
},
{
"id": "mp-1039330",
"created_at": "2022-09-04T14:42:12.887839Z",
"structure_string": "Ca2 Mg4\n1.0\n1.720700 -8.956400 0.000000\n1.720700 8.956400 0.000000\n0.000000 0.000000 5.617301\nCa Mg\n2 4\ndirect\n0.286474 0.713526 0.250000 Ca\n0.713526 0.286474 0.750000 Ca\n0.604934 0.395066 0.250000 Mg\n0.953311 0.046689 0.250000 Mg\n0.046689 0.953311 0.750000 Mg\n0.395066 0.604934 0.750000 Mg\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ca-Mg",
"density": 1.7011696374186955,
"density_atomic": 0.03465412350052056,
"volume": 173.13956879936296,
"volume_molar": 17.377847573924466,
"formula_full": "Ca2 Mg4",
"formula_reduced": "CaMg2",
"formula_anonymous": "AB2",
"energy": -10.08990941,
"energy_per_atom": -1.6816515683333335,
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"band_gap": 0.0,
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"total_magnetization": 6.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.428000Z",
"spacegroup": 63
},
{
"id": "mp-1119338",
"created_at": "2022-09-04T14:42:06.343234Z",
"structure_string": "Na6 O3\n1.0\n3.094119 -5.359171 0.000000\n3.094119 5.359171 0.000000\n0.000000 0.000000 3.653490\nNa O\n6 3\ndirect\n0.412336 0.000000 0.000000 Na\n0.261148 0.261148 0.500000 Na\n0.000000 0.738852 0.500000 Na\n0.000000 0.412336 0.000000 Na\n0.738852 0.000000 0.500000 Na\n0.587664 0.587664 0.000000 Na\n0.333333 0.666667 0.500000 O\n0.000000 0.000000 0.000000 O\n0.666667 0.333333 0.500000 O\n",
"nsites": 9,
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"elements": [
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"O"
],
"chemical_system": "Na-O",
"density": 2.5482494578921355,
"density_atomic": 0.07427966962099918,
"volume": 121.16370530349884,
"volume_molar": 8.107387648231429,
"formula_full": "Na6 O3",
"formula_reduced": "Na2O",
"formula_anonymous": "AB2",
"energy": -35.02563582,
"energy_per_atom": -3.891737313333333,
"energy_above_hull": null,
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"energy_uncorrected": -32.96463582,
"band_gap": 1.6211999999999998,
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:35:35.140000Z",
"spacegroup": 189
},
{
"id": "mp-569960",
"created_at": "2022-09-04T14:42:13.718490Z",
"structure_string": "Zn1 Br2\n1.0\n7.433800 -1.904294 0.000000\n7.433800 1.904294 0.000000\n6.945983 0.000000 3.262062\nZn Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.733678 0.733678 0.733678 Br\n0.266322 0.266322 0.266322 Br\n",
"nsites": 3,
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"elements": [
"Zn",
"Br"
],
"chemical_system": "Br-Zn",
"density": 4.04933015983593,
"density_atomic": 0.032482853711761225,
"volume": 92.3564175309442,
"volume_molar": 18.53944488202259,
"formula_full": "Zn1 Br2",
"formula_reduced": "ZnBr2",
"formula_anonymous": "AB2",
"energy": -8.08003474,
"energy_per_atom": -2.6933449133333336,
"energy_above_hull": null,
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"band_gap": 3.2673,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.663000Z",
"spacegroup": 166
},
{
"id": "mp-1004525",
"created_at": "2022-09-04T14:42:05.420924Z",
"structure_string": "Sm1 B12\n1.0\n0.000000 3.772247 3.772247\n3.772247 0.000000 3.772247\n3.772247 3.772247 0.000000\nSm B\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.162789 0.500000 B\n0.500000 0.837211 0.500000 B\n0.837211 0.500000 0.500000 B\n0.500000 0.837211 0.162789 B\n0.162789 0.500000 0.837211 B\n0.837211 0.500000 0.162789 B\n0.500000 0.500000 0.837211 B\n0.162789 0.837211 0.500000 B\n0.500000 0.162789 0.837211 B\n0.500000 0.500000 0.162789 B\n0.837211 0.162789 0.500000 B\n0.162789 0.500000 0.500000 B\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Sm",
"B"
],
"chemical_system": "B-Sm",
"density": 4.332309160352728,
"density_atomic": 0.12109131380063298,
"volume": 107.35699854907384,
"volume_molar": 4.973222744874143,
"formula_full": "Sm1 B12",
"formula_reduced": "SmB12",
"formula_anonymous": "AB12",
"energy": -87.82943067,
"energy_per_atom": -6.756110051538461,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.918000Z",
"spacegroup": 225
},
{
"id": "mp-865144",
"created_at": "2022-09-04T14:42:13.658887Z",
"structure_string": "Cd2 Au6\n1.0\n2.969190 -5.142788 0.000000\n2.969190 5.142788 0.000000\n0.000000 0.000000 4.911872\nCd Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n0.166323 0.332646 0.250000 Au\n0.667354 0.833677 0.250000 Au\n0.166323 0.833677 0.250000 Au\n0.833677 0.667354 0.750000 Au\n0.332646 0.166323 0.750000 Au\n0.833677 0.166323 0.750000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cd",
"Au"
],
"chemical_system": "Au-Cd",
"density": 15.570862676320909,
"density_atomic": 0.053330583988302455,
"volume": 150.00773293153367,
"volume_molar": 11.29209603502729,
"formula_full": "Cd2 Au6",
"formula_reduced": "CdAu3",
"formula_anonymous": "AB3",
"energy": -22.49153599,
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"updated_at": "2021-11-28T01:35:37.911000Z",
"spacegroup": 194
},
{
"id": "mp-2850",
"created_at": "2022-09-04T14:42:13.647908Z",
"structure_string": "B4 Os2\n1.0\n2.887289 0.000000 0.000000\n0.000000 4.091241 0.000000\n0.000000 0.000000 4.709187\nB Os\n4 2\ndirect\n0.000000 0.361962 0.805916 B\n0.500000 0.638038 0.694084 B\n0.000000 0.361962 0.194084 B\n0.500000 0.638038 0.305916 B\n0.000000 0.844959 0.000000 Os\n0.500000 0.155041 0.500000 Os\n",
"nsites": 6,
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"elements": [
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"Os"
],
"chemical_system": "B-Os",
"density": 12.647957738388936,
"density_atomic": 0.1078598953799323,
"volume": 55.62771944906151,
"volume_molar": 5.583299278000634,
"formula_full": "B4 Os2",
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"energy": -50.45030917,
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"updated_at": "2021-11-28T01:35:37.437000Z",
"spacegroup": 59
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{
"id": "mp-1094446",
"created_at": "2022-09-04T14:42:13.609132Z",
"structure_string": "Y2 Mg4\n1.0\n2.961214 -5.128972 0.000000\n2.961214 5.128972 0.000000\n0.000000 0.000000 5.215998\nY Mg\n2 4\ndirect\n0.333333 0.666667 0.500000 Y\n0.666667 0.333333 0.500000 Y\n0.680750 0.000000 0.000000 Mg\n0.000000 0.680750 0.000000 Mg\n0.319250 0.319250 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Y",
"density": 2.882466819103659,
"density_atomic": 0.03786898948740191,
"volume": 158.4409851230927,
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"formula_full": "Y2 Mg4",
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"updated_at": "2021-11-28T01:35:37.268000Z",
"spacegroup": 189
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{
"id": "mp-1245146",
"created_at": "2022-09-04T14:42:12.852531Z",
"structure_string": "Ga50 Sb50\n1.0\n14.214123 0.550905 -0.492659\n0.530214 14.619382 -0.465985\n-0.483932 -0.481839 13.557269\nGa Sb\n50 50\ndirect\n0.063508 0.936671 0.158759 Ga\n0.820516 0.429266 0.923111 Ga\n0.280216 0.811866 -0.005184 Ga\n0.193535 0.528865 0.127680 Ga\n0.391817 0.567787 0.652762 Ga\n0.053944 0.828984 0.598771 Ga\n0.767089 0.819186 0.085034 Ga\n0.920611 0.527968 0.799031 Ga\n0.690092 0.415067 0.704269 Ga\n0.475631 0.172267 0.124862 Ga\n0.129825 0.337100 0.818208 Ga\n0.036869 0.454280 0.964858 Ga\n0.350496 0.601087 0.379229 Ga\n0.430892 0.904972 0.631646 Ga\n0.078437 0.677557 0.470290 Ga\n0.410048 0.796888 0.138091 Ga\n0.549524 0.304653 0.675299 Ga\n0.343935 0.102941 0.387947 Ga\n0.125007 0.804775 0.859428 Ga\n0.988538 0.058714 0.708446 Ga\n0.071454 0.622237 0.875051 Ga\n0.988171 0.714919 0.726919 Ga\n0.185383 0.168832 0.094500 Ga\n0.818912 0.305873 0.202163 Ga\n0.427853 0.375625 0.519244 Ga\n0.709154 0.933035 0.760112 Ga\n0.597882 0.856679 0.159323 Ga\n0.486460 0.528991 0.288072 Ga\n0.636804 0.194186 0.034149 Ga\n0.823956 0.437783 0.589499 Ga\n0.067453 0.577872 0.259790 Ga\n0.251820 0.448300 0.960329 Ga\n0.537353 0.748599 0.298089 Ga\n0.223911 0.817687 0.493311 Ga\n0.538117 0.290581 0.887019 Ga\n0.819664 0.000318 0.943162 Ga\n0.126522 0.706354 0.042840 Ga\n0.934912 0.157234 0.869458 Ga\n0.390909 0.405567 0.730286 Ga\n0.704207 0.441584 0.143688 Ga\n0.673223 0.114568 0.394808 Ga\n0.663160 0.663177 0.419125 Ga\n0.483608 0.352409 0.335662 Ga\n0.897846 0.601122 0.597829 Ga\n0.040395 -0.005061 0.912271 Ga\n0.632873 0.710433 0.607452 Ga\n0.400954 0.125848 0.639177 Ga\n0.985521 0.405192 0.421003 Ga\n0.723971 0.242466 0.590967 Ga\n0.809613 0.794862 0.578183 Ga\n0.202678 0.987967 0.048354 Sb\n0.618029 0.903115 0.576325 Sb\n0.426508 0.733422 0.512535 Sb\n0.560728 0.962838 0.341712 Sb\n0.816343 0.782505 0.352055 Sb\n0.668711 0.478538 0.357654 Sb\n0.961235 0.842595 0.009796 Sb\n0.524295 -0.015904 0.007358 Sb\n0.044870 0.450401 0.624402 Sb\n0.024763 0.262192 0.022879 Sb\n0.986287 0.071771 0.281219 Sb\n0.703389 0.025512 0.113373 Sb\n0.949454 0.914221 0.439402 Sb\n0.473465 0.118568 0.831257 Sb\n0.374134 0.870968 0.358544 Sb\n0.231178 0.543435 0.508014 Sb\n0.912197 0.595917 0.393429 Sb\n0.482722 0.605743 0.111041 Sb\n0.681735 0.616657 0.078374 Sb\n0.077178 0.355915 0.246367 Sb\n0.944688 0.306121 0.719461 Sb\n0.566171 0.504434 0.558681 Sb\n0.750306 0.245176 0.887797 Sb\n0.527043 0.709610 0.779116 Sb\n0.400405 0.020206 0.200100 Sb\n0.931257 0.711445 0.177165 Sb\n0.267058 0.692160 0.217847 Sb\n0.627922 0.241318 0.249277 Sb\n0.160373 0.949144 0.726194 Sb\n0.965189 0.175461 0.536087 Sb\n0.206240 0.520744 0.771985 Sb\n0.810278 0.052879 0.544462 Sb\n0.456210 0.461321 0.921738 Sb\n0.779534 0.679964 0.768526 Sb\n0.236447 0.340184 0.487276 Sb\n0.320327 0.280539 0.053756 Sb\n0.274028 0.008164 0.546297 Sb\n0.507316 0.187877 0.495754 Sb\n0.371726 0.853871 0.815623 Sb\n0.266236 0.723039 0.688360 Sb\n0.285947 0.387223 0.238473 Sb\n0.655768 0.115418 0.743989 Sb\n0.155368 0.172393 0.292459 Sb\n0.825108 0.305023 0.420707 Sb\n0.096853 0.793860 0.297745 Sb\n0.893867 0.147750 0.104071 Sb\n0.900395 0.896106 0.746753 Sb\n0.661214 0.822384 0.895631 Sb\n0.268749 0.271822 0.685610 Sb\n0.640126 0.543520 0.868298 Sb\n",
"nsites": 100,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ga-Sb",
"density": 5.664116790835387,
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"volume": 2806.836562800392,
"volume_molar": 16.903164871498543,
"formula_full": "Ga50 Sb50",
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"spacegroup": 1
},
{
"id": "mp-1245031",
"created_at": "2022-09-04T14:42:12.825654Z",
"structure_string": "Ti39 O65\n1.0\n10.881102 0.040320 0.235316\n0.023910 10.694972 -0.128104\n0.236831 -0.104587 11.483812\nTi O\n39 65\ndirect\n0.560276 0.402689 0.322029 Ti\n0.345567 0.577138 0.443236 Ti\n0.752959 0.888198 0.075169 Ti\n0.673142 0.361546 0.824148 Ti\n0.020314 0.607000 0.142958 Ti\n0.209834 0.937949 0.790568 Ti\n0.523435 0.383976 0.039564 Ti\n0.741752 0.237328 0.052899 Ti\n0.664870 0.913358 0.751973 Ti\n0.183839 0.330014 0.782117 Ti\n0.887555 0.558233 0.405022 Ti\n0.986126 0.157649 0.724514 Ti\n0.394301 0.723638 0.660858 Ti\n0.880392 0.998176 0.900134 Ti\n0.924740 0.868526 0.340810 Ti\n0.899590 0.503424 0.690098 Ti\n0.427547 0.996501 0.424154 Ti\n0.419463 0.440072 0.777553 Ti\n0.714973 0.389535 0.515765 Ti\n0.152405 0.769851 0.460502 Ti\n0.894852 0.967221 0.592428 Ti\n0.556852 0.725144 0.268956 Ti\n0.055606 0.873843 0.117956 Ti\n0.253560 0.260783 0.533267 Ti\n0.730630 0.090243 0.319887 Ti\n0.974661 0.715208 0.879070 Ti\n0.050700 0.194107 0.051169 Ti\n0.948633 0.400994 0.916841 Ti\n0.366886 0.073909 0.949799 Ti\n0.663076 0.710485 0.544454 Ti\n0.133541 0.365212 0.330947 Ti\n0.437610 0.159808 0.700185 Ti\n0.320706 0.859780 0.081225 Ti\n0.284809 0.610694 0.177025 Ti\n0.174702 0.002478 0.337058 Ti\n0.469781 0.136684 0.188794 Ti\n0.970884 0.128502 0.419112 Ti\n0.811984 0.356173 0.251004 Ti\n0.259446 0.315476 0.049451 Ti\n0.910018 0.156149 0.576221 O\n0.305031 0.900531 0.921813 O\n0.036493 0.942217 0.469904 O\n0.112639 0.335449 0.952588 O\n0.651150 0.766836 0.140041 O\n0.583662 0.059828 0.402549 O\n0.559614 0.781645 0.689921 O\n0.262227 0.908865 0.446294 O\n0.377625 0.127765 0.546863 O\n0.265842 0.414993 0.439202 O\n0.247739 0.670345 0.563870 O\n0.771987 0.062416 0.021001 O\n0.907235 0.301772 0.097107 O\n0.312649 0.879227 0.677925 O\n0.702684 0.879632 0.898516 O\n0.952146 0.754713 0.207740 O\n0.453053 0.286276 0.286516 O\n0.558856 0.430529 0.489645 O\n0.251551 0.674678 0.341581 O\n0.145848 0.272028 0.184010 O\n0.931011 0.199593 0.883047 O\n0.325403 0.354373 0.658961 O\n0.691865 0.710782 0.385627 O\n0.482579 0.655528 0.528298 O\n0.539224 0.036453 0.748454 O\n0.892934 0.192098 0.292247 O\n0.885125 0.659859 0.755451 O\n0.017251 0.018009 0.021264 O\n0.443916 0.990093 0.084304 O\n0.993950 0.417907 0.421480 O\n0.654245 0.386427 0.161664 O\n0.613211 0.246800 0.940173 O\n0.132822 0.511107 0.226918 O\n0.112096 0.787946 0.832498 O\n0.420931 0.232016 0.057998 O\n0.221623 0.134417 0.011363 O\n0.778225 0.393096 0.949373 O\n0.041674 0.994716 0.737925 O\n0.359236 0.468426 0.100055 O\n0.705955 0.281341 0.379097 O\n0.762975 0.842606 0.607714 O\n0.901807 0.825591 0.995649 O\n0.372015 0.604941 0.768399 O\n0.172915 0.719151 0.094065 O\n0.483823 0.842870 0.359866 O\n0.984526 0.566622 0.983502 O\n0.043480 0.440961 0.759347 O\n0.807953 0.031571 0.747172 O\n0.474940 0.562721 0.305390 O\n0.885976 0.521667 0.239963 O\n0.411419 0.735043 0.155967 O\n0.801644 0.948716 0.226526 O\n0.984075 0.713946 0.433754 O\n0.292402 0.115600 0.788086 O\n0.141845 0.182187 0.404032 O\n0.553297 0.475848 0.892412 O\n0.776591 0.372009 0.676919 O\n0.125515 0.229657 0.644830 O\n0.826272 0.000868 0.434756 O\n0.326961 0.360592 0.888753 O\n0.540011 0.303176 0.723383 O\n0.639246 0.136187 0.183191 O\n0.202629 0.948042 0.178691 O\n0.773868 0.568512 0.555706 O\n0.354521 0.066987 0.301365 O\n",
"nsites": 104,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Ti",
"density": 3.613824704713845,
"density_atomic": 0.07786460008147846,
"volume": 1335.6518866233582,
"volume_molar": 7.7341189111590625,
"formula_full": "Ti39 O65",
"formula_reduced": "Ti3O5",
"formula_anonymous": "A3B5",
"energy": -959.16489872,
"energy_per_atom": -9.22273941076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.50989872,
"band_gap": 0.0144000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0870544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.406000Z",
"spacegroup": 1
},
{
"id": "mp-1018734",
"created_at": "2022-09-04T14:42:02.632928Z",
"structure_string": "Ir3 N3\n1.0\n4.104122 0.000000 0.000000\n0.000000 4.104122 0.000000\n0.000000 0.000000 4.104122\nIr N\n3 3\ndirect\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ir",
"N"
],
"chemical_system": "Ir-N",
"density": 14.861003623492957,
"density_atomic": 0.08679415187146018,
"volume": 69.12908151790964,
"volume_molar": 6.938417658506104,
"formula_full": "Ir3 N3",
"formula_reduced": "IrN",
"formula_anonymous": "AB",
"energy": -47.21001361,
"energy_per_atom": -7.868335601666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -46.12701361,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:32.437000Z",
"spacegroup": 221
},
{
"id": "mp-976407",
"created_at": "2022-09-04T14:42:12.783725Z",
"structure_string": "Li3 Ac1\n1.0\n-2.390342 2.390342 4.924086\n2.390342 -2.390342 4.924086\n2.390342 2.390342 -4.924086\nLi Ac\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ac\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ac"
],
"chemical_system": "Ac-Li",
"density": 3.6566635437967734,
"density_atomic": 0.03554301671808437,
"volume": 112.53968766148063,
"volume_molar": 16.94324600459679,
"formula_full": "Li3 Ac1",
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"updated_at": "2021-11-28T01:35:49.912000Z",
"spacegroup": 139
}
]
}