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{
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{
"id": "mp-1978357",
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"structure_string": "Li14 Mn10 O24\n1.0\n5.383464 0.048995 -2.220427\n-2.811898 5.226585 0.920420\n5.417052 -0.524882 13.395748\nLi Mn O\n14 10 24\ndirect\n0.666820 0.333454 0.166620 Li\n0.168529 0.336556 0.666253 Li\n0.166450 0.833288 0.166690 Li\n0.667549 0.833789 0.666740 Li\n0.666710 0.833267 0.166680 Li\n0.166590 0.833656 0.666619 Li\n0.342392 0.179683 0.329037 Li\n0.837284 0.173048 0.833506 Li\n0.990929 0.486860 0.004219 Li\n0.496107 0.493453 0.499754 Li\n0.848244 0.698140 0.317618 Li\n0.324666 0.658426 0.837576 Li\n0.484835 0.968060 0.015956 Li\n0.008885 0.008326 0.495880 Li\n0.166737 0.333498 0.166618 Mn\n0.490933 0.986194 0.503062 Mn\n0.842296 0.680072 0.830348 Mn\n0.503853 0.499449 0.002294 Mn\n0.829243 0.166907 0.330938 Mn\n0.666784 0.333437 0.666738 Mn\n0.991250 0.987328 0.003569 Mn\n0.342082 0.679450 0.329730 Mn\n0.995977 0.496139 0.501842 Mn\n0.336953 0.170136 0.831451 Mn\n0.011727 0.044939 0.245686 O\n0.510511 0.048342 0.745272 O\n0.321704 0.621897 0.087567 O\n0.822561 0.618215 0.588105 O\n0.644104 0.826199 0.420576 O\n0.146287 0.829122 0.915323 O\n0.186874 0.837147 0.418099 O\n0.689057 0.840121 0.912825 O\n0.478072 0.500898 0.250878 O\n0.978216 0.502313 0.750326 O\n0.855277 0.165889 0.082433 O\n0.355129 0.164176 0.583065 O\n0.137145 0.328718 0.418673 O\n0.671422 0.375166 0.905527 O\n0.661525 0.290903 0.427807 O\n0.195825 0.337741 0.914655 O\n0.305566 0.154132 0.086724 O\n0.802799 0.150151 0.588695 O\n0.027688 0.512579 0.246583 O\n0.530448 0.516459 0.744705 O\n0.812473 0.650770 0.078660 O\n0.332846 0.687937 0.572160 O\n0.520661 0.015707 0.254565 O\n0.999988 0.977866 0.761358 O\n",
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"formula_full": "Li14 Mn10 O24",
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},
{
"id": "mp-866110",
"created_at": "2022-09-04T14:39:06.091315Z",
"structure_string": "Ho2 Os1 Ru1\n1.0\n0.000000 3.394013 3.394013\n3.394013 0.000000 3.394013\n3.394013 3.394013 0.000000\nHo Os Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Ho2 Os1 Ru1",
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"spacegroup": 225
},
{
"id": "mp-1206093",
"created_at": "2022-09-04T14:39:06.093471Z",
"structure_string": "Th2 Ni2 Ge4\n1.0\n2.133629 -8.313998 0.000000\n2.133629 8.313998 0.000000\n0.000000 0.000000 4.265893\nTh Ni Ge\n2 2 4\ndirect\n0.607865 0.392135 0.750000 Th\n0.392136 0.607865 0.250000 Th\n0.818285 0.181715 0.750000 Ni\n0.181715 0.818285 0.250000 Ni\n0.958576 0.041424 0.750000 Ge\n0.041424 0.958576 0.250000 Ge\n0.250694 0.749306 0.750000 Ge\n0.749306 0.250694 0.250000 Ge\n",
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"formula_full": "Th2 Ni2 Ge4",
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},
{
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"structure_string": "Ta4 Al4 Cu4\n1.0\n-2.532639 -4.386722 0.000000\n-2.528231 4.384177 0.000000\n0.000000 0.000000 -7.920230\nTa Al Cu\n4 4 4\ndirect\n0.665663 0.331337 0.563987 Ta\n0.332461 0.664896 0.431859 Ta\n0.332461 0.664896 0.068141 Ta\n0.665663 0.331337 0.936013 Ta\n0.170005 0.339993 0.750000 Al\n0.169180 0.829040 0.750000 Al\n0.659866 0.829028 0.750000 Al\n0.830687 0.661420 0.250000 Al\n0.830133 0.172475 0.250000 Cu\n0.342322 0.172455 0.250000 Cu\n0.000780 0.001562 0.500048 Cu\n0.000780 0.001562 0.999952 Cu\n",
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{
"id": "mp-2844",
"created_at": "2022-09-04T14:39:06.100515Z",
"structure_string": "Th2 Si4\n1.0\n-2.061647 2.061647 7.249629\n2.061647 -2.061647 7.249629\n2.061647 2.061647 -7.249629\nTh Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.583076 0.583076 0.000000 Si\n0.333076 0.833076 0.500000 Si\n0.166924 0.666924 0.500000 Si\n0.416924 0.416924 0.000000 Si\n",
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"formula_full": "Th2 Si4",
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},
{
"id": "mp-696878",
"created_at": "2022-09-04T14:39:06.105295Z",
"structure_string": "K3 Ca1 P2 H1 O8\n1.0\n2.906137 4.991273 0.000000\n-2.906137 4.991273 0.000000\n0.000000 0.607040 7.497016\nK Ca P H O\n3 1 2 1 8\ndirect\n0.000000 0.000000 0.500000 K\n0.330307 0.330307 0.190493 K\n0.669693 0.669693 0.809507 K\n0.000000 0.000000 0.000000 Ca\n0.340249 0.340249 0.748614 P\n0.659751 0.659751 0.251386 P\n0.500000 0.500000 0.500000 H\n0.185181 0.185181 0.780911 O\n0.814819 0.814819 0.219089 O\n0.379190 0.379190 0.540223 O\n0.620810 0.620810 0.459777 O\n0.182227 0.620442 0.828272 O\n0.620442 0.182227 0.828272 O\n0.817773 0.379558 0.171728 O\n0.379558 0.817773 0.171728 O\n",
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],
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"formula_full": "K3 Ca1 P2 H1 O8",
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"energy": -100.00963389,
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},
{
"id": "mp-849709",
"created_at": "2022-09-04T14:39:06.109194Z",
"structure_string": "Li4 Ti3 V2 Cu3 O16\n1.0\n2.959434 5.122263 0.000000\n-2.959434 5.122263 0.000000\n0.000000 0.173945 9.734021\nLi Ti V Cu O\n4 3 2 3 16\ndirect\n0.673364 0.673364 0.093504 Li\n0.993014 0.993014 0.016210 Li\n0.996917 0.996917 0.506354 Li\n0.335384 0.335384 0.593816 Li\n0.345439 0.846052 0.777546 Ti\n0.846052 0.345439 0.777546 Ti\n0.181532 0.181532 0.262924 Ti\n0.661664 0.661664 0.500835 V\n0.361626 0.361626 0.013817 V\n0.828733 0.828733 0.791058 Cu\n0.172633 0.662158 0.296823 Cu\n0.662158 0.172633 0.296823 Cu\n0.350388 0.826697 0.413274 O\n0.517157 0.517157 0.665821 O\n0.661941 0.661941 0.890805 O\n0.995067 0.995067 0.697223 O\n0.000383 0.000383 0.210128 O\n0.826697 0.350388 0.413274 O\n0.496017 0.962727 0.652406 O\n0.962727 0.496017 0.652406 O\n0.159953 0.159953 0.895120 O\n0.817482 0.817482 0.429864 O\n0.036548 0.470869 0.149591 O\n0.470869 0.036548 0.149591 O\n0.329270 0.329270 0.388295 O\n0.181508 0.650855 0.911891 O\n0.483953 0.483953 0.133313 O\n0.650855 0.181508 0.911891 O\n",
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{
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{
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"structure_string": "U2 Se4 O18\n1.0\n6.641866 5.642230 0.000000\n-6.641866 5.642230 0.000000\n0.000000 0.338969 5.730303\nU Se O\n2 4 18\ndirect\n0.307387 0.692613 0.250000 U\n0.692613 0.307387 0.750000 U\n0.885908 0.729904 0.556488 Se\n0.270096 0.114092 0.943512 Se\n0.114092 0.270096 0.443512 Se\n0.729904 0.885908 0.056488 Se\n0.394661 0.790134 0.494084 O\n0.209866 0.605339 0.005916 O\n0.605339 0.209866 0.505916 O\n0.790134 0.394661 0.994084 O\n0.479330 0.520670 0.250000 O\n0.520670 0.479330 0.750000 O\n0.060587 0.725372 0.431783 O\n0.274628 0.939413 0.068217 O\n0.939413 0.274628 0.568217 O\n0.725372 0.060587 0.931783 O\n0.775628 0.554612 0.533565 O\n0.445388 0.224372 0.966435 O\n0.224372 0.445388 0.466435 O\n0.554612 0.775628 0.033565 O\n0.802585 0.870521 0.417328 O\n0.129479 0.197415 0.082672 O\n0.197415 0.129479 0.582672 O\n0.870521 0.802585 0.917328 O\n",
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{
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"structure_string": "Mg2 Ni1 Mo3 S8\n1.0\n6.338603 0.000373 3.659706\n2.112903 5.972876 3.660261\n0.000232 0.000838 7.319011\nMg Ni Mo S\n2 1 3 8\ndirect\n0.875864 0.875854 0.875876 Mg\n0.124138 0.124138 0.124129 Mg\n0.499997 0.500035 0.499964 Ni\n0.500001 0.500001 0.999990 Mo\n0.999998 0.499993 0.500014 Mo\n0.499994 0.999993 0.500012 Mo\n0.739326 0.739270 0.739280 S\n0.264208 0.264121 0.712718 S\n0.264169 0.712707 0.264170 S\n0.712724 0.264108 0.264200 S\n0.735823 0.287290 0.735825 S\n0.287274 0.735883 0.735807 S\n0.260682 0.260724 0.260729 S\n0.735805 0.735879 0.287286 S\n",
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"volume": 277.0716839691627,
"volume_molar": 11.918319153375236,
"formula_full": "Mg2 Ni1 Mo3 S8",
"formula_reduced": "Mg2NiMo3S8",
"formula_anonymous": "AB2C3D8",
"energy": -86.43705745,
"energy_per_atom": -6.174075532142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.41305745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8218553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.627000Z",
"spacegroup": 166
},
{
"id": "mp-1218425",
"created_at": "2022-09-04T14:39:06.130341Z",
"structure_string": "Sr6 Ta2 Co2 O14\n1.0\n3.978025 0.000781 -0.000092\n1.988386 -1.960487 10.808480\n-0.001548 -7.838622 0.000936\nSr Ta Co O\n6 2 2 14\ndirect\n0.520109 0.959485 0.760267 Sr\n0.520434 0.959482 0.260250 Sr\n0.307902 0.384090 0.153987 Sr\n0.307894 0.384101 0.653981 Sr\n0.683154 0.633286 0.841696 Sr\n0.683596 0.633285 0.341682 Sr\n0.901541 0.197034 0.950813 Ta\n0.901540 0.197029 0.450815 Ta\n0.107994 0.784041 0.054329 Co\n0.108007 0.784045 0.554331 Co\n0.198584 0.602749 0.098947 O\n0.198573 0.602754 0.598947 O\n0.804568 0.391202 0.902204 O\n0.804565 0.391197 0.402209 O\n0.989912 0.020022 0.994931 O\n0.989908 0.020015 0.494933 O\n0.596808 0.806326 0.048303 O\n0.596801 0.806328 0.548304 O\n0.097293 0.804887 0.798633 O\n0.097770 0.804884 0.298624 O\n0.396246 0.207545 0.948195 O\n0.396244 0.207540 0.448199 O\n0.895268 0.209338 0.197711 O\n0.895292 0.209338 0.697711 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"Co",
"O"
],
"chemical_system": "Co-O-Sr-Ta",
"density": 6.057648671209036,
"density_atomic": 0.07121098044151879,
"volume": 337.02667553790707,
"volume_molar": 8.456758666517189,
"formula_full": "Sr6 Ta2 Co2 O14",
"formula_reduced": "Sr3TaCoO7",
"formula_anonymous": "ABC3D7",
"energy": -187.4548237,
"energy_per_atom": -7.810617654166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.5608237,
"band_gap": 0.8069999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.263000Z",
"spacegroup": 107
}
]
}