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{
"id": "mp-1100817",
"created_at": "2022-09-04T14:48:06.218402Z",
"structure_string": "Zr8 Pb8 O20\n1.0\n6.289506 0.000000 0.000000\n0.000000 8.081641 -0.027814\n0.000000 -0.034185 12.330557\nZr Pb O\n8 8 20\ndirect\n0.199647 0.248837 0.106142 Zr\n0.296936 0.750933 0.106121 Zr\n0.203242 0.750892 0.606358 Zr\n0.300174 0.248856 0.606304 Zr\n0.796936 0.249067 0.393879 Zr\n0.699647 0.751163 0.393858 Zr\n0.703242 0.249108 0.893642 Zr\n0.800174 0.751144 0.893696 Zr\n0.185866 0.949835 0.343041 Pb\n0.203594 0.537902 0.333348 Pb\n0.314130 0.949906 0.843017 Pb\n0.296649 0.537994 0.833344 Pb\n0.685866 0.050165 0.156959 Pb\n0.703594 0.462098 0.166652 Pb\n0.814130 0.050094 0.656983 Pb\n0.796649 0.462006 0.666656 Pb\n0.947419 0.236004 0.007949 O\n0.026380 0.232606 0.502727 O\n0.052883 0.764041 0.992290 O\n0.973158 0.767483 0.497130 O\n0.022038 0.265495 0.249738 O\n0.219688 0.496976 0.630658 O\n0.219620 0.003947 0.648757 O\n0.280359 0.003958 0.148758 O\n0.280284 0.496974 0.130693 O\n0.477934 0.265480 0.749728 O\n0.552883 0.235959 0.507710 O\n0.473158 0.232517 0.002870 O\n0.447419 0.763996 0.492051 O\n0.526380 0.767394 0.997273 O\n0.522038 0.734505 0.250262 O\n0.719688 0.503024 0.869342 O\n0.719620 0.996053 0.851243 O\n0.780359 0.996042 0.351242 O\n0.780284 0.503026 0.369307 O\n0.977934 0.734520 0.750272 O\n",
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},
{
"id": "mp-1190019",
"created_at": "2022-09-04T14:48:06.218684Z",
"structure_string": "Lu4 Zn12\n1.0\n4.337761 0.000000 0.000000\n0.000000 6.606830 0.000000\n0.000000 0.000000 9.969089\nLu Zn\n4 12\ndirect\n0.250000 0.279730 0.664229 Lu\n0.250000 0.779730 0.835771 Lu\n0.750000 0.720270 0.335771 Lu\n0.750000 0.220270 0.164229 Lu\n0.250000 0.536222 0.103174 Zn\n0.250000 0.036222 0.396826 Zn\n0.750000 0.463778 0.896826 Zn\n0.750000 0.963778 0.603174 Zn\n0.250000 0.919283 0.148675 Zn\n0.250000 0.419283 0.351325 Zn\n0.750000 0.080717 0.851325 Zn\n0.750000 0.580717 0.648675 Zn\n0.250000 0.216736 0.957071 Zn\n0.250000 0.716736 0.542929 Zn\n0.750000 0.783264 0.042929 Zn\n0.750000 0.283264 0.457071 Zn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Lu-Zn",
"density": 8.62970224511157,
"density_atomic": 0.05600228630302145,
"volume": 285.7026213791697,
"volume_molar": 10.753383759039659,
"formula_full": "Lu4 Zn12",
"formula_reduced": "LuZn3",
"formula_anonymous": "AB3",
"energy": -38.65023309,
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"spacegroup": 62
},
{
"id": "mp-1224864",
"created_at": "2022-09-04T14:48:06.227189Z",
"structure_string": "Ga2 Ag2 Se3 S1\n1.0\n3.006004 6.266680 0.000000\n-3.006004 6.266680 0.000000\n0.000000 2.808722 5.272115\nGa Ag Se S\n2 2 3 1\ndirect\n0.740401 0.503183 0.619459 Ga\n0.496817 0.259599 0.380541 Ga\n0.256577 0.985998 0.137103 Ag\n0.014002 0.743423 0.862897 Ag\n0.842935 0.157065 0.000000 Se\n0.624635 0.874617 0.721230 Se\n0.125383 0.375365 0.278770 Se\n0.409250 0.590750 0.500000 S\n",
"nsites": 8,
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"elements": [
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],
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"volume": 198.62867396999943,
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"formula_full": "Ga2 Ag2 Se3 S1",
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"spacegroup": 5
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{
"id": "mp-1181724",
"created_at": "2022-09-04T14:48:06.230173Z",
"structure_string": "Cl4 O20\n1.0\n5.485079 0.000000 0.000000\n0.000000 7.167725 0.000000\n0.000000 0.000000 8.763239\nCl O\n4 20\ndirect\n0.250000 0.306043 0.921881 Cl\n0.250000 0.193957 0.421881 Cl\n0.750000 0.693957 0.078119 Cl\n0.750000 0.806043 0.578119 Cl\n0.250000 0.436196 0.794796 O\n0.250000 0.063804 0.294796 O\n0.750000 0.563804 0.205204 O\n0.750000 0.936196 0.705204 O\n0.250000 0.400515 0.066276 O\n0.250000 0.099485 0.566276 O\n0.750000 0.599485 0.933724 O\n0.750000 0.900515 0.433724 O\n0.031975 0.184385 0.908633 O\n0.468025 0.315615 0.408633 O\n0.531975 0.815615 0.091367 O\n0.968025 0.684385 0.591367 O\n0.968025 0.815615 0.091367 O\n0.531975 0.684385 0.591367 O\n0.468025 0.184385 0.908633 O\n0.031975 0.315615 0.408633 O\n0.750000 0.177655 0.173849 O\n0.750000 0.322345 0.673849 O\n0.250000 0.822345 0.826151 O\n0.250000 0.677655 0.326151 O\n",
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"elements": [
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"density": 2.225738550834381,
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"formula_full": "Cl4 O20",
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"updated_at": "2021-11-28T01:38:29.982000Z",
"spacegroup": 62
},
{
"id": "mp-1245911",
"created_at": "2022-09-04T14:48:06.230225Z",
"structure_string": "Sr8 Ca4 N8\n1.0\n7.027855 0.900953 0.000000\n12.140329 5.806569 0.000000\n0.000000 0.000000 18.678414\nSr Ca N\n8 4 8\ndirect\n0.000000 0.528409 0.858245 Sr\n0.000000 0.471591 0.141755 Sr\n0.000000 0.971591 0.358245 Sr\n0.000000 0.028409 0.641755 Sr\n0.000000 0.142578 0.983756 Sr\n0.000000 0.857422 0.016244 Sr\n0.000000 0.357422 0.483756 Sr\n0.000000 0.642578 0.516244 Sr\n0.000000 0.305089 0.658409 Ca\n0.000000 0.694911 0.341591 Ca\n0.000000 0.194911 0.158409 Ca\n0.000000 0.805089 0.841591 Ca\n0.000000 0.454920 0.607671 N\n0.000000 0.545080 0.392329 N\n0.000000 0.045080 0.107671 N\n0.000000 0.954920 0.892329 N\n0.000000 0.189443 0.575862 N\n0.000000 0.810557 0.424138 N\n0.000000 0.310557 0.075862 N\n0.000000 0.689443 0.924138 N\n",
"nsites": 20,
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"elements": [
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"Ca",
"N"
],
"chemical_system": "Ca-N-Sr",
"density": 2.8969037891390053,
"density_atomic": 0.03584733082619272,
"volume": 557.92159524989,
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"formula_full": "Sr8 Ca4 N8",
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"formula_anonymous": "AB2C2",
"energy": -98.45779735,
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{
"id": "mp-542754",
"created_at": "2022-09-04T14:48:06.232124Z",
"structure_string": "Tb8 Si20 Os12\n1.0\n10.747545 0.000000 0.000000\n0.000000 10.747545 0.000000\n0.000000 0.000000 5.699528\nTb Si Os\n8 20 12\ndirect\n0.764506 0.929504 0.500000 Tb\n0.429504 0.264506 0.000000 Tb\n0.264506 0.570496 0.000000 Tb\n0.570496 0.735494 0.000000 Tb\n0.235494 0.070496 0.500000 Tb\n0.070496 0.764506 0.500000 Tb\n0.735494 0.429504 0.000000 Tb\n0.929504 0.235494 0.500000 Tb\n0.500000 0.500000 0.743199 Si\n0.973776 0.320076 0.000000 Si\n0.026224 0.679924 0.000000 Si\n0.672839 0.172839 0.250000 Si\n0.672839 0.172839 0.750000 Si\n0.327161 0.827161 0.750000 Si\n0.327161 0.827161 0.250000 Si\n0.320076 0.026224 0.000000 Si\n0.000000 0.000000 0.756801 Si\n0.500000 0.500000 0.256801 Si\n0.179924 0.526224 0.500000 Si\n0.526224 0.820076 0.500000 Si\n0.172839 0.327161 0.250000 Si\n0.679924 0.973776 0.000000 Si\n0.000000 0.000000 0.243199 Si\n0.473776 0.179924 0.500000 Si\n0.827161 0.672839 0.250000 Si\n0.820076 0.473776 0.500000 Si\n0.172839 0.327161 0.750000 Si\n0.827161 0.672839 0.750000 Si\n0.353443 0.374398 0.500000 Os\n0.500000 0.000000 0.750000 Os\n0.853443 0.125602 0.000000 Os\n0.874398 0.853443 0.000000 Os\n0.000000 0.500000 0.250000 Os\n0.125602 0.146557 0.000000 Os\n0.646557 0.625602 0.500000 Os\n0.146557 0.874398 0.000000 Os\n0.374398 0.646557 0.500000 Os\n0.500000 0.000000 0.250000 Os\n0.625602 0.353443 0.500000 Os\n0.000000 0.500000 0.750000 Os\n",
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"density": 10.38134457030544,
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"volume": 658.3509035145378,
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"formula_full": "Tb8 Si20 Os12",
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{
"id": "mp-1047258",
"created_at": "2022-09-04T14:48:06.233869Z",
"structure_string": "Ca2 Sb1 W1 O6\n1.0\n5.658177 0.000000 0.000000\n2.549073 5.372209 0.000000\n2.474652 0.804547 5.515314\nCa Sb W O\n2 1 1 6\ndirect\n0.757785 0.914577 0.654928 Ca\n0.250358 0.350934 0.077797 Ca\n0.529851 0.536269 0.433825 Sb\n0.996965 0.956635 0.040986 W\n0.862120 0.214175 0.290972 O\n0.081517 0.704217 0.840739 O\n0.290525 0.068947 0.851628 O\n0.706113 0.171241 0.912672 O\n0.292423 0.660046 0.225209 O\n0.734959 0.775198 0.330554 O\n",
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{
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{
"id": "mp-1517779",
"created_at": "2022-09-04T14:48:06.243626Z",
"structure_string": "Ba1 Eu1 Ge4 O12\n1.0\n6.260901 0.000000 0.000000\n-0.000000 6.260901 0.000000\n-0.000000 0.000000 8.823545\nBa Eu Ge O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Eu\n0.000000 0.500000 0.749929 Ge\n-0.000000 0.500000 0.250071 Ge\n0.500000 0.000000 0.749929 Ge\n0.500000 -0.000000 0.250071 Ge\n0.238499 0.238499 0.735328 O\n0.238499 0.238499 0.264672 O\n0.761501 0.761501 0.264672 O\n0.761501 0.761501 0.735328 O\n0.761501 0.238499 0.735328 O\n0.761501 0.238499 0.264672 O\n0.238499 0.761501 0.264672 O\n0.238499 0.761501 0.735328 O\n-0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
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{
"id": "mp-1041240",
"created_at": "2022-09-04T14:48:06.244911Z",
"structure_string": "Sb6 P6 O26\n1.0\n6.719355 0.000000 0.000000\n0.000000 7.825800 0.000000\n0.000000 0.638882 11.389900\nSb P O\n6 6 26\ndirect\n0.250000 0.651039 0.201070 Sb\n0.750000 0.348961 0.798930 Sb\n0.250000 0.250844 0.469005 Sb\n0.500000 0.000000 0.000000 Sb\n0.750000 0.749156 0.530995 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.819704 0.472191 P\n0.750000 0.180296 0.527809 P\n0.250000 0.245153 0.771385 P\n0.750000 0.754847 0.228615 P\n0.750000 0.668369 0.881467 P\n0.250000 0.331631 0.118533 P\n0.750000 0.605047 0.749115 O\n0.566317 0.219874 0.452859 O\n0.250000 0.169135 0.649697 O\n0.558242 0.765295 0.905445 O\n0.750000 0.311066 0.629834 O\n0.750000 0.127872 0.887110 O\n0.250000 0.688934 0.370166 O\n0.058242 0.234705 0.094555 O\n0.250000 0.004754 0.412620 O\n0.750000 0.995246 0.587380 O\n0.061779 0.356688 0.791005 O\n0.250000 0.872128 0.112890 O\n0.561779 0.643312 0.208995 O\n0.750000 0.481696 0.945634 O\n0.750000 0.830865 0.350303 O\n0.441758 0.234705 0.094555 O\n0.933683 0.219874 0.452859 O\n0.433683 0.780126 0.547141 O\n0.438221 0.356688 0.791005 O\n0.250000 0.394953 0.250885 O\n0.750000 0.909758 0.133747 O\n0.250000 0.090242 0.866253 O\n0.938221 0.643312 0.208995 O\n0.941758 0.765295 0.905445 O\n0.066317 0.780126 0.547141 O\n0.250000 0.518304 0.054366 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 3.694053940259232,
"density_atomic": 0.063446453964317,
"volume": 598.9302415761742,
"volume_molar": 9.491690053138225,
"formula_full": "Sb6 P6 O26",
"formula_reduced": "Sb3P3O13",
"formula_anonymous": "A3B3C13",
"energy": -270.64992522,
"energy_per_atom": -7.122366453157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.78792522,
"band_gap": 0.9878,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.926000Z",
"spacegroup": 11
},
{
"id": "mp-760787",
"created_at": "2022-09-04T14:48:06.246672Z",
"structure_string": "Li10 Mn2 V3 Cr3 O16\n1.0\n6.005165 0.000000 0.000000\n-2.984092 5.262095 0.000000\n-0.036260 -0.099854 9.986518\nLi Mn V Cr O\n10 2 3 3 16\ndirect\n0.985194 0.973352 0.514356 Li\n0.977401 0.985080 0.014551 Li\n0.649809 0.319245 0.225190 Li\n0.803726 0.189784 0.436401 Li\n0.786430 0.587676 0.440445 Li\n0.378280 0.191139 0.436836 Li\n0.319247 0.647014 0.724572 Li\n0.581826 0.780495 0.943078 Li\n0.182887 0.797388 0.937204 Li\n0.187492 0.375593 0.936247 Li\n0.655853 0.323495 0.976039 Mn\n0.322530 0.658799 0.474309 Mn\n0.820185 0.150063 0.713759 V\n0.325767 0.151182 0.712352 V\n0.152798 0.325421 0.213194 V\n0.820693 0.647741 0.714588 Cr\n0.648824 0.821663 0.214678 Cr\n0.151645 0.821889 0.213509 Cr\n0.823901 0.672128 0.099113 O\n0.976771 0.475882 0.828276 O\n0.823682 0.146814 0.102267 O\n0.652379 0.322829 0.595750 O\n0.497140 0.482916 0.829600 O\n0.297640 0.146198 0.099025 O\n0.496975 0.997567 0.828772 O\n0.670328 0.823967 0.601102 O\n0.479351 0.978112 0.329836 O\n0.480257 0.496206 0.327053 O\n0.320952 0.663267 0.097128 O\n0.142468 0.814670 0.600528 O\n0.999079 0.497473 0.326813 O\n0.141097 0.293438 0.596074 O\n0.982056 0.983331 0.327288 O\n0.994855 0.980310 0.827495 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O-V",
"density": 3.9154026712505656,
"density_atomic": 0.10774104877937135,
"volume": 315.5714593944979,
"volume_molar": 5.589458083271443,
"formula_full": "Li10 Mn2 V3 Cr3 O16",
"formula_reduced": "Li10Mn2V3Cr3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -249.99796356,
"energy_per_atom": -7.3528812811764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.57296356,
"band_gap": 1.8132999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.000081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.178000Z",
"spacegroup": 1
},
{
"id": "mp-1304518",
"created_at": "2022-09-04T14:48:06.254223Z",
"structure_string": "Li10 Mn4 Fe6 O20\n1.0\n-1.109407 5.113572 -0.118917\n0.655975 -0.137060 14.313787\n5.137018 0.133788 0.037153\nLi Mn Fe O\n10 4 6 20\ndirect\n0.241457 0.250573 0.247798 Li\n0.754420 0.748010 0.754006 Li\n0.693105 0.208017 0.005072 Li\n0.190860 0.700762 0.517701 Li\n0.809525 0.300344 0.485215 Li\n0.309517 0.791453 0.996845 Li\n0.893884 0.389285 0.988384 Li\n0.411900 0.885922 0.490510 Li\n0.589259 0.113567 0.510797 Li\n0.108171 0.614717 0.003834 Li\n0.347442 0.345863 0.752742 Mn\n0.867887 0.845740 0.249157 Mn\n0.131832 0.154389 0.751957 Mn\n0.653859 0.653161 0.249062 Mn\n0.003395 0.501561 0.501938 Fe\n0.446464 0.446825 0.245058 Fe\n0.551271 0.554015 0.752729 Fe\n0.499913 0.000106 0.000445 Fe\n0.955469 0.944649 0.746403 Fe\n0.044371 0.055100 0.254368 Fe\n0.681031 0.427832 0.607520 O\n0.155456 0.926702 0.126046 O\n0.844693 0.074153 0.874569 O\n0.308442 0.567447 0.366378 O\n0.224360 0.463419 0.868190 O\n0.750661 0.967165 0.372864 O\n0.249136 0.033686 0.628032 O\n0.759699 0.528328 0.150111 O\n0.013444 0.262310 0.865469 O\n0.579422 0.778354 0.355508 O\n0.422917 0.221732 0.647485 O\n0.986696 0.738240 0.134092 O\n0.342407 0.119830 0.107831 O\n0.872792 0.623007 0.602664 O\n0.144341 0.378753 0.392856 O\n0.657591 0.880994 0.892909 O\n0.558403 0.330367 0.106579 O\n0.078169 0.833401 0.600462 O\n0.923082 0.167683 0.399150 O\n0.443259 0.672539 0.897262 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.148873920615582,
"density_atomic": 0.10584439215893233,
"volume": 377.91326667488784,
"volume_molar": 5.689617217468979,
"formula_full": "Li10 Mn4 Fe6 O20",
"formula_reduced": "Li5Mn2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -285.15351903,
"energy_per_atom": -7.12883797575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -251.20551903,
"band_gap": 0.0009000000000001,
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"updated_at": "2021-11-28T01:38:28.270000Z",
"spacegroup": 1
}
]
}