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{
"id": "mp-568095",
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{
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{
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"structure_string": "Li4 Mo4 P16 O48\n1.0\n13.219565 0.000000 0.000000\n0.000000 7.619487 0.000000\n0.000000 7.533638 9.608005\nLi Mo P O\n4 4 16 48\ndirect\n0.713006 0.304563 0.547928 Li\n0.286994 0.695437 0.452072 Li\n0.786994 0.304563 0.047928 Li\n0.213006 0.695437 0.952072 Li\n0.276273 0.071433 0.515693 Mo\n0.776273 0.928567 0.984307 Mo\n0.223727 0.071433 0.015693 Mo\n0.723727 0.928567 0.484307 Mo\n0.357876 0.190494 0.216183 P\n0.908668 0.658103 0.757818 P\n0.642124 0.809506 0.783817 P\n0.422009 0.918235 0.773869 P\n0.577991 0.081765 0.226131 P\n0.408668 0.341897 0.742182 P\n0.922009 0.081765 0.726131 P\n0.077991 0.918235 0.273869 P\n0.142124 0.190494 0.716183 P\n0.871008 0.444653 0.259333 P\n0.628992 0.444653 0.759333 P\n0.591332 0.658103 0.257818 P\n0.128992 0.555347 0.740667 P\n0.091332 0.341897 0.242182 P\n0.371008 0.555347 0.240667 P\n0.857876 0.809506 0.283817 P\n0.053376 0.169467 0.215978 O\n0.872088 0.453297 0.891574 O\n0.847063 0.982560 0.126778 O\n0.347753 0.801643 0.889506 O\n0.349333 0.437824 0.169700 O\n0.782222 0.820808 0.370341 O\n0.847753 0.198357 0.610494 O\n0.150667 0.437824 0.669700 O\n0.627912 0.453297 0.391574 O\n0.853890 0.611819 0.104134 O\n0.467638 0.192195 0.162487 O\n0.652247 0.198357 0.110494 O\n0.595167 0.075555 0.350808 O\n0.309944 0.765079 0.165598 O\n0.353890 0.388181 0.395866 O\n0.809944 0.234921 0.334402 O\n0.487711 0.613035 0.207428 O\n0.967638 0.807805 0.337513 O\n0.152937 0.017440 0.873222 O\n0.217778 0.179192 0.629659 O\n0.650667 0.562176 0.830300 O\n0.849333 0.562176 0.330300 O\n0.146110 0.388181 0.895866 O\n0.095167 0.924445 0.149192 O\n0.372088 0.546703 0.608426 O\n0.446624 0.169467 0.715978 O\n0.032362 0.192195 0.662487 O\n0.553376 0.830533 0.284022 O\n0.987711 0.386965 0.292572 O\n0.152247 0.801643 0.389506 O\n0.156581 0.224870 0.369409 O\n0.343419 0.224870 0.869409 O\n0.717778 0.820808 0.870341 O\n0.652937 0.982560 0.626778 O\n0.404833 0.924445 0.649192 O\n0.512289 0.386965 0.792572 O\n0.946624 0.830533 0.784022 O\n0.904833 0.075555 0.850808 O\n0.646110 0.611819 0.604134 O\n0.656581 0.775130 0.130591 O\n0.012289 0.613035 0.707428 O\n0.127912 0.546703 0.108426 O\n0.843419 0.775130 0.630591 O\n0.190056 0.765079 0.665598 O\n0.532362 0.807805 0.837513 O\n0.282222 0.179192 0.129659 O\n0.690056 0.234921 0.834402 O\n0.347063 0.017440 0.373222 O\n",
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{
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"structure_string": "Mn6 O2 F10\n1.0\n4.867542 0.000000 0.000000\n0.295322 5.791820 0.000000\n0.143167 0.420119 8.191541\nMn O F\n6 2 10\ndirect\n0.469556 0.345181 0.687413 Mn\n0.530444 0.654819 0.312587 Mn\n0.500000 0.000000 0.000000 Mn\n0.996831 0.166240 0.336586 Mn\n0.000000 0.500000 0.000000 Mn\n0.003169 0.833760 0.663414 Mn\n0.706685 0.715845 0.084834 O\n0.293315 0.284155 0.915166 O\n0.793416 0.214373 0.104696 F\n0.802616 0.865243 0.433405 F\n0.814474 0.528384 0.767898 F\n0.690046 0.030375 0.775414 F\n0.687290 0.360761 0.450214 F\n0.309954 0.969625 0.224586 F\n0.312710 0.639239 0.549786 F\n0.185526 0.471616 0.232102 F\n0.206584 0.785627 0.895304 F\n0.197384 0.134757 0.566595 F\n",
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{
"id": "mp-1041041",
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"structure_string": "Ca4 Cu8 Sb8 O32\n1.0\n9.121615 0.000000 0.000000\n0.000000 6.690584 0.000000\n0.000000 0.504927 12.713036\nCa Cu Sb O\n4 8 8 32\ndirect\n0.165811 0.124868 0.034898 Ca\n0.834189 0.875132 0.965102 Ca\n0.665811 0.875132 0.465102 Ca\n0.334189 0.124868 0.534898 Ca\n0.180831 0.757238 0.848902 Cu\n0.055700 0.392268 0.629012 Cu\n0.944300 0.607732 0.370988 Cu\n0.819169 0.242762 0.151098 Cu\n0.319169 0.757238 0.348902 Cu\n0.444300 0.392268 0.129012 Cu\n0.680831 0.242762 0.651098 Cu\n0.555700 0.607732 0.870988 Cu\n0.458828 0.091256 0.838969 Sb\n0.041172 0.091256 0.338969 Sb\n0.085350 0.599038 0.142374 Sb\n0.958828 0.908744 0.661031 Sb\n0.914650 0.400962 0.857626 Sb\n0.585350 0.400962 0.357626 Sb\n0.414650 0.599038 0.642374 Sb\n0.541172 0.908744 0.161031 Sb\n0.238044 0.016520 0.376759 O\n0.004607 0.666049 0.594152 O\n0.573893 0.194119 0.463888 O\n0.073893 0.805881 0.036112 O\n0.261956 0.016520 0.876759 O\n0.761956 0.983480 0.623241 O\n0.097271 0.105954 0.609948 O\n0.885711 0.511163 0.144524 O\n0.614289 0.511163 0.644524 O\n0.879388 0.312266 0.714568 O\n0.379388 0.687734 0.785432 O\n0.114289 0.488837 0.855476 O\n0.902729 0.894046 0.390052 O\n0.519755 0.863790 0.309819 O\n0.263595 0.428314 0.595863 O\n0.236405 0.428314 0.095863 O\n0.019755 0.136210 0.190181 O\n0.385711 0.488837 0.355476 O\n0.480245 0.136210 0.690181 O\n0.426107 0.805881 0.536112 O\n0.495393 0.666049 0.094152 O\n0.120612 0.687734 0.285432 O\n0.738044 0.983480 0.123241 O\n0.402729 0.105954 0.109948 O\n0.926107 0.194119 0.963888 O\n0.763595 0.571686 0.904137 O\n0.995393 0.333951 0.405848 O\n0.504607 0.333951 0.905848 O\n0.597271 0.894046 0.890052 O\n0.736405 0.571686 0.404137 O\n0.620612 0.312266 0.214568 O\n0.980245 0.863790 0.809819 O\n",
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{
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"structure_string": "Li2 C1 N2\n1.0\n-1.859369 1.859369 4.376202\n1.859369 -1.859369 4.376202\n1.859369 1.859369 -4.376202\nLi C N\n2 1 2\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 C\n0.141405 0.141405 0.000000 N\n0.858595 0.858595 0.000000 N\n",
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{
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"structure_string": "V4 Bi8 O24\n1.0\n7.843807 0.000000 0.000000\n0.000000 6.982969 0.000000\n0.000000 3.311055 10.396014\nV Bi O\n4 8 24\ndirect\n0.050128 0.878493 0.333786 V\n0.550128 0.121507 0.166214 V\n0.949872 0.121507 0.666214 V\n0.449872 0.878493 0.833786 V\n0.896156 0.734722 0.986251 Bi\n0.396156 0.265278 0.513749 Bi\n0.103844 0.265278 0.013749 Bi\n0.603844 0.734722 0.486251 Bi\n0.333040 0.620792 0.162311 Bi\n0.833040 0.379208 0.337689 Bi\n0.666960 0.379208 0.837689 Bi\n0.166960 0.620792 0.662311 Bi\n0.099321 0.518297 0.090590 O\n0.599321 0.481703 0.409410 O\n0.900679 0.481703 0.909410 O\n0.400679 0.518297 0.590590 O\n0.751159 0.585375 0.155171 O\n0.251159 0.414625 0.344829 O\n0.248841 0.414625 0.844829 O\n0.748841 0.585375 0.655171 O\n0.127782 0.820807 0.198090 O\n0.627782 0.179193 0.301910 O\n0.872218 0.179193 0.801910 O\n0.372218 0.820807 0.698090 O\n0.199162 0.857230 0.457092 O\n0.699162 0.142770 0.042908 O\n0.800838 0.142770 0.542908 O\n0.300838 0.857230 0.957092 O\n0.882830 0.712743 0.401944 O\n0.382830 0.287257 0.098056 O\n0.117170 0.287257 0.598056 O\n0.617170 0.712743 0.901944 O\n0.981917 0.124312 0.273244 O\n0.481917 0.875688 0.226756 O\n0.018083 0.875688 0.726756 O\n0.518083 0.124312 0.773244 O\n",
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{
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"structure_string": "Li4 Cu2 Si2 O8\n1.0\n5.456323 0.000000 0.000000\n0.000000 5.010940 0.000000\n0.000000 4.765358 6.113074\nLi Cu Si O\n4 2 2 8\ndirect\n0.825024 0.493420 0.999130 Li\n0.347436 0.246475 0.252962 Li\n0.174976 0.493420 0.499130 Li\n0.652564 0.246475 0.752962 Li\n0.169323 0.985705 0.014495 Cu\n0.830677 0.985705 0.514495 Cu\n0.680860 0.739277 0.252635 Si\n0.319140 0.739277 0.752635 Si\n0.820376 0.064577 0.031030 O\n0.395188 0.850390 0.250390 O\n0.681437 0.411738 0.254713 O\n0.822593 0.625758 0.477876 O\n0.179624 0.064577 0.531030 O\n0.604812 0.850390 0.750390 O\n0.318563 0.411738 0.754713 O\n0.177407 0.625758 0.977876 O\n",
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{
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{
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"structure_string": "Mg14 Nb1 Fe1\n1.0\n6.280553 0.129769 0.000000\n-3.027893 5.244464 0.000000\n0.000000 0.000000 9.955014\nMg Nb Fe\n14 1 1\ndirect\n0.165353 0.332676 0.625000 Mg\n0.168788 0.834393 0.625000 Mg\n0.657762 0.334382 0.125000 Mg\n0.661743 0.328855 0.625000 Mg\n0.657762 0.823380 0.125000 Mg\n0.661743 0.832887 0.625000 Mg\n0.328780 0.166509 0.357930 Mg\n0.328780 0.166509 0.892070 Mg\n0.328780 0.662272 0.357930 Mg\n0.328780 0.662272 0.892070 Mg\n0.856791 0.178396 0.356764 Mg\n0.856791 0.178396 0.893236 Mg\n0.844987 0.672494 0.374559 Mg\n0.844987 0.672494 0.875441 Mg\n0.145805 0.822902 0.125000 Nb\n0.162366 0.331182 0.125000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Nb",
"Fe"
],
"chemical_system": "Fe-Mg-Nb",
"density": 2.447292808430573,
"density_atomic": 0.04822019610970053,
"volume": 331.8111764539517,
"volume_molar": 12.488835064668093,
"formula_full": "Mg14 Nb1 Fe1",
"formula_reduced": "Mg14NbFe",
"formula_anonymous": "ABC14",
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"energy_uncorrected": -38.45327581,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:29.206000Z",
"spacegroup": 38
},
{
"id": "mp-756190",
"created_at": "2022-09-04T14:44:08.348816Z",
"structure_string": "Cd4 Ga8 O16\n1.0\n3.008511 0.000000 0.000000\n0.000000 9.251032 0.000000\n0.000000 0.000000 10.768494\nCd Ga O\n4 8 16\ndirect\n0.750000 0.241999 0.345051 Cd\n0.250000 0.258001 0.845051 Cd\n0.750000 0.741999 0.154949 Cd\n0.250000 0.758001 0.654949 Cd\n0.750000 0.083379 0.604671 Ga\n0.750000 0.063636 0.112709 Ga\n0.250000 0.436364 0.612709 Ga\n0.250000 0.416621 0.104671 Ga\n0.750000 0.583379 0.895329 Ga\n0.750000 0.563636 0.387291 Ga\n0.250000 0.936364 0.887291 Ga\n0.250000 0.916621 0.395329 Ga\n0.250000 0.029805 0.715845 O\n0.750000 0.081200 0.929239 O\n0.250000 0.115769 0.476641 O\n0.250000 0.203639 0.158640 O\n0.750000 0.296361 0.658640 O\n0.750000 0.384231 0.976641 O\n0.250000 0.418800 0.429239 O\n0.750000 0.470195 0.215845 O\n0.250000 0.529805 0.784155 O\n0.750000 0.581200 0.570761 O\n0.250000 0.615769 0.023359 O\n0.250000 0.703639 0.341360 O\n0.750000 0.796361 0.841360 O\n0.750000 0.884231 0.523359 O\n0.250000 0.918800 0.070761 O\n0.750000 0.970195 0.284155 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Cd-Ga-O",
"density": 7.000024138682225,
"density_atomic": 0.09342460578626059,
"volume": 299.70691087591183,
"volume_molar": 6.445990014426843,
"formula_full": "Cd4 Ga8 O16",
"formula_reduced": "Cd(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -162.15470273999998,
"energy_per_atom": -5.791239383571428,
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"updated_at": "2021-11-28T01:36:31.046000Z",
"spacegroup": 62
},
{
"id": "mp-556797",
"created_at": "2022-09-04T14:44:02.038362Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n5.824399 -5.164155 0.000000\n5.824399 5.164155 0.000000\n1.245645 0.000000 7.683781\nK Si Sn O\n4 6 2 18\ndirect\n0.010179 0.226661 0.771825 K\n0.501663 0.501663 0.501663 K\n0.771825 0.010179 0.226661 K\n0.226661 0.771825 0.010179 K\n0.451157 0.982141 0.555130 Si\n0.555130 0.451157 0.982141 Si\n0.487493 0.104589 0.898697 Si\n0.104589 0.898697 0.487493 Si\n0.982141 0.555130 0.451157 Si\n0.898697 0.487493 0.104589 Si\n0.254394 0.254394 0.254394 Sn\n0.773512 0.773512 0.773512 Sn\n0.899798 0.677381 0.991463 O\n0.557055 0.643483 0.875435 O\n0.081649 0.364970 0.078117 O\n0.151041 0.410077 0.451482 O\n0.517375 0.313232 0.847055 O\n0.875435 0.557055 0.643483 O\n0.991463 0.899798 0.677381 O\n0.078117 0.081649 0.364970 O\n0.364970 0.078117 0.081649 O\n0.677381 0.991463 0.899798 O\n0.748899 0.376851 0.047893 O\n0.410077 0.451482 0.151041 O\n0.643483 0.875435 0.557055 O\n0.047893 0.748899 0.376851 O\n0.451482 0.151041 0.410077 O\n0.313232 0.847055 0.517375 O\n0.847055 0.517375 0.313232 O\n0.376851 0.047893 0.748899 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Si",
"Sn",
"O"
],
"chemical_system": "K-O-Si-Sn",
"density": 3.054736685497257,
"density_atomic": 0.06490316761694878,
"volume": 462.2270545723845,
"volume_molar": 9.278654619050336,
"formula_full": "K4 Si6 Sn2 O18",
"formula_reduced": "K2Si3SnO9",
"formula_anonymous": "AB2C3D9",
"energy": -220.63615191,
"energy_per_atom": -7.354538397,
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"band_gap": 3.937,
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"total_magnetization": 0.0011584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.512000Z",
"spacegroup": 146
}
]
}