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{
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{
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"structure_string": "Tm20 Sb12\n1.0\n8.054908 0.000000 0.000000\n0.000000 9.191520 0.000000\n0.000000 0.000000 11.692735\nTm Sb\n20 12\ndirect\n0.808863 0.940825 0.066283 Tm\n0.308863 0.059175 0.433717 Tm\n0.191137 0.440825 0.933717 Tm\n0.691137 0.559175 0.566283 Tm\n0.191137 0.059175 0.933717 Tm\n0.691137 0.940825 0.566283 Tm\n0.808863 0.559175 0.066283 Tm\n0.308863 0.440825 0.433717 Tm\n0.524567 0.250000 0.995167 Tm\n0.024567 0.750000 0.504833 Tm\n0.475433 0.750000 0.004833 Tm\n0.975433 0.250000 0.495167 Tm\n0.174866 0.750000 0.228655 Tm\n0.674866 0.250000 0.271345 Tm\n0.825134 0.250000 0.771345 Tm\n0.325134 0.750000 0.728655 Tm\n0.656805 0.750000 0.290938 Tm\n0.156805 0.250000 0.209062 Tm\n0.343195 0.250000 0.709062 Tm\n0.843195 0.750000 0.790938 Tm\n0.936379 0.990791 0.325527 Sb\n0.436379 0.009209 0.174473 Sb\n0.063621 0.490791 0.674473 Sb\n0.563621 0.509209 0.825527 Sb\n0.063621 0.009209 0.674473 Sb\n0.563621 0.990791 0.825527 Sb\n0.936379 0.509209 0.325527 Sb\n0.436379 0.490791 0.174473 Sb\n0.903849 0.250000 0.023705 Sb\n0.403849 0.750000 0.476295 Sb\n0.096151 0.750000 0.976295 Sb\n0.596151 0.250000 0.523705 Sb\n",
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{
"id": "mp-556015",
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"structure_string": "Dy18 Sb10 O10\n1.0\n9.875127 0.000000 0.000000\n0.000000 9.875127 0.000000\n0.000000 0.000000 8.877610\nDy Sb O\n18 10 10\ndirect\n0.500000 0.000000 0.672314 Dy\n0.794553 0.104628 0.341736 Dy\n0.274089 0.082607 0.001797 Dy\n0.582607 0.225911 0.001797 Dy\n0.205447 0.895372 0.341736 Dy\n0.604628 0.705447 0.341736 Dy\n0.294553 0.604628 0.658264 Dy\n0.417393 0.774089 0.001797 Dy\n0.225911 0.417393 0.998203 Dy\n0.895372 0.794553 0.658264 Dy\n0.000000 0.500000 0.327686 Dy\n0.082607 0.725911 0.998203 Dy\n0.917393 0.274089 0.998203 Dy\n0.774089 0.582607 0.998203 Dy\n0.725911 0.917393 0.001797 Dy\n0.395372 0.294553 0.341736 Dy\n0.705447 0.395372 0.658264 Dy\n0.104628 0.205447 0.658264 Dy\n0.595522 0.695432 0.698239 Sb\n0.904478 0.804568 0.301761 Sb\n0.695432 0.404478 0.301761 Sb\n0.000000 0.500000 0.681464 Sb\n0.304568 0.595522 0.301761 Sb\n0.804568 0.095522 0.698239 Sb\n0.404478 0.304568 0.698239 Sb\n0.195432 0.904478 0.698239 Sb\n0.095522 0.195432 0.301761 Sb\n0.500000 0.000000 0.318536 Sb\n0.224912 0.879910 0.086834 O\n0.275088 0.620090 0.913166 O\n0.120090 0.224912 0.913166 O\n0.879910 0.775088 0.913166 O\n0.724912 0.379910 0.913166 O\n0.500000 0.000000 0.936184 O\n0.775088 0.120090 0.086834 O\n0.000000 0.500000 0.063816 O\n0.379910 0.275088 0.086834 O\n0.620090 0.724912 0.086834 O\n",
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{
"id": "mp-5834",
"created_at": "2022-09-04T14:46:53.469868Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.245794 0.000000 0.000000\n0.000000 8.945396 0.000000\n0.000000 0.000000 18.449503\nMg Si O\n16 16 48\ndirect\n0.130474 0.347218 0.375879 Mg\n0.630474 0.652782 0.124121 Mg\n0.369526 0.847218 0.624121 Mg\n0.869526 0.152782 0.875879 Mg\n0.869526 0.652782 0.624121 Mg\n0.369526 0.347218 0.875879 Mg\n0.630474 0.152782 0.375879 Mg\n0.130474 0.847218 0.124121 Mg\n0.636481 0.511190 0.376066 Mg\n0.136481 0.488810 0.123934 Mg\n0.863519 0.011190 0.623934 Mg\n0.363519 0.988810 0.876066 Mg\n0.363519 0.488810 0.623934 Mg\n0.863519 0.511190 0.876066 Mg\n0.136481 0.988810 0.376066 Mg\n0.636481 0.011190 0.123934 Mg\n0.944456 0.658957 0.271866 Si\n0.444456 0.341043 0.228134 Si\n0.555544 0.158957 0.728134 Si\n0.055544 0.841043 0.771866 Si\n0.055544 0.341043 0.728134 Si\n0.555544 0.658957 0.771866 Si\n0.444456 0.841043 0.271866 Si\n0.944456 0.158957 0.228134 Si\n0.204423 0.662692 0.474182 Si\n0.704423 0.337308 0.025818 Si\n0.295577 0.162692 0.525818 Si\n0.795577 0.837308 0.974182 Si\n0.795577 0.337308 0.525818 Si\n0.295577 0.662692 0.974182 Si\n0.704423 0.837308 0.474182 Si\n0.204423 0.162692 0.025818 Si\n0.400594 0.303246 0.051458 O\n0.900594 0.696754 0.448542 O\n0.099406 0.803246 0.948542 O\n0.599406 0.196754 0.551458 O\n0.599406 0.696754 0.948542 O\n0.099406 0.303246 0.551458 O\n0.900594 0.196754 0.051458 O\n0.400594 0.803246 0.448542 O\n0.309262 0.017420 0.067509 O\n0.809262 0.982580 0.432491 O\n0.190738 0.517420 0.932491 O\n0.690738 0.482580 0.567509 O\n0.690738 0.982580 0.932491 O\n0.190738 0.017420 0.567509 O\n0.809262 0.482580 0.067509 O\n0.309262 0.517420 0.432491 O\n0.203546 0.159227 0.937012 O\n0.703546 0.840773 0.562988 O\n0.296454 0.659227 0.062988 O\n0.952560 0.999318 0.188404 O\n0.796454 0.340773 0.437012 O\n0.296454 0.159227 0.437012 O\n0.703546 0.340773 0.937012 O\n0.203546 0.659227 0.562988 O\n0.161824 0.278721 0.197065 O\n0.661824 0.721279 0.302935 O\n0.338176 0.778721 0.802935 O\n0.838176 0.221279 0.697065 O\n0.838176 0.721279 0.802935 O\n0.338176 0.278721 0.697065 O\n0.661824 0.221279 0.197065 O\n0.161824 0.778721 0.302935 O\n0.960918 0.660080 0.183616 O\n0.460918 0.339920 0.316384 O\n0.539082 0.160080 0.816384 O\n0.039082 0.839920 0.683616 O\n0.039082 0.339920 0.816384 O\n0.539082 0.660080 0.683616 O\n0.460918 0.839920 0.183616 O\n0.960918 0.160080 0.316384 O\n0.952560 0.499318 0.311596 O\n0.452560 0.500682 0.188404 O\n0.547440 0.999318 0.688404 O\n0.047440 0.000682 0.811596 O\n0.047440 0.500682 0.688404 O\n0.547440 0.499318 0.811596 O\n0.452560 0.000682 0.311596 O\n0.796454 0.840773 0.062988 O\n",
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{
"id": "mp-1220981",
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"structure_string": "Na10 H14 Se8 O36\n1.0\n6.725566 9.048592 0.000000\n-6.725566 9.048592 0.000000\n0.000000 1.399100 7.113461\nNa H Se O\n10 14 8 36\ndirect\n0.752881 0.433092 0.062416 Na\n0.433092 0.752881 0.562416 Na\n0.250338 0.557419 0.930725 Na\n0.557419 0.250338 0.430725 Na\n0.999743 0.000848 0.749959 Na\n0.000848 0.999743 0.249959 Na\n0.373963 0.034846 0.187639 Na\n0.034846 0.373963 0.687639 Na\n0.624834 0.972320 0.812662 Na\n0.972320 0.624834 0.312662 Na\n0.196264 0.922353 0.489139 H\n0.922353 0.196264 0.989139 H\n0.802970 0.077073 0.512118 H\n0.077073 0.802970 0.012118 H\n0.287999 0.300406 0.068262 H\n0.300406 0.287999 0.568262 H\n0.717720 0.696023 0.934093 H\n0.696023 0.717720 0.434093 H\n0.161170 0.796859 0.507841 H\n0.796859 0.161170 0.007841 H\n0.841066 0.200430 0.491676 H\n0.200430 0.841066 0.991676 H\n0.532821 0.484849 0.719194 H\n0.484849 0.532821 0.219194 H\n0.078691 0.300014 0.174257 Se\n0.300014 0.078691 0.674257 Se\n0.921943 0.699450 0.825461 Se\n0.699450 0.921943 0.325461 Se\n0.729288 0.468234 0.535393 Se\n0.468234 0.729288 0.035393 Se\n0.277429 0.527709 0.451804 Se\n0.527709 0.277429 0.951804 Se\n0.197627 0.359206 0.042856 O\n0.359206 0.197627 0.542856 O\n0.804019 0.637913 0.961333 O\n0.637913 0.804019 0.461333 O\n0.973071 0.330354 0.022570 O\n0.330354 0.973071 0.522570 O\n0.028550 0.669117 0.974734 O\n0.669117 0.028550 0.474734 O\n0.022731 0.382002 0.353669 O\n0.382002 0.022731 0.853669 O\n0.974265 0.617026 0.646568 O\n0.617026 0.974265 0.146568 O\n0.575848 0.543818 0.615460 O\n0.543818 0.575848 0.115460 O\n0.422496 0.458872 0.354355 O\n0.458872 0.422496 0.854355 O\n0.138913 0.149042 0.231206 O\n0.149042 0.138913 0.731206 O\n0.859370 0.850072 0.770401 O\n0.850072 0.859370 0.270401 O\n0.806193 0.410399 0.719371 O\n0.410399 0.806193 0.219371 O\n0.189208 0.590992 0.279916 O\n0.590992 0.189208 0.779916 O\n0.728301 0.358086 0.407569 O\n0.358086 0.728301 0.907569 O\n0.278315 0.635612 0.585809 O\n0.635612 0.278315 0.085809 O\n0.124536 0.887776 0.492139 O\n0.887776 0.124536 0.992139 O\n0.876249 0.109601 0.508482 O\n0.109601 0.876249 0.008482 O\n0.773064 0.584747 0.398840 O\n0.584747 0.773064 0.898840 O\n0.229532 0.413030 0.594584 O\n0.413030 0.229532 0.094584 O\n",
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{
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"id": "mp-768472",
"created_at": "2022-09-04T14:44:10.578063Z",
"structure_string": "Mn8 S12 O48\n1.0\n8.597270 0.000000 0.000000\n0.000000 8.558213 0.000000\n0.000000 8.137450 11.768445\nMn S O\n8 12 48\ndirect\n0.969757 0.365878 0.887645 Mn\n0.469757 0.634122 0.612355 Mn\n0.031764 0.866626 0.384401 Mn\n0.531764 0.133374 0.115599 Mn\n0.468236 0.866626 0.884401 Mn\n0.968236 0.133374 0.615599 Mn\n0.530243 0.365878 0.387645 Mn\n0.030243 0.634122 0.112355 Mn\n0.754339 0.555864 0.491434 S\n0.622685 0.262132 0.850293 S\n0.882761 0.974132 0.144731 S\n0.122685 0.737868 0.649707 S\n0.382761 0.025868 0.355269 S\n0.254339 0.444136 0.008566 S\n0.745661 0.555864 0.991434 S\n0.617239 0.974132 0.644731 S\n0.877315 0.262132 0.350293 S\n0.117239 0.025868 0.855269 S\n0.377315 0.737868 0.149707 S\n0.245661 0.444136 0.508566 S\n0.132212 0.596559 0.446800 O\n0.117764 0.144417 0.899235 O\n0.322450 0.443531 0.600723 O\n0.417504 0.860072 0.187119 O\n0.641316 0.525761 0.580389 O\n0.796576 0.291922 0.833456 O\n0.588676 0.160397 0.973650 O\n0.991735 0.883909 0.243675 O\n0.725301 0.980595 0.187475 O\n0.825723 0.747157 0.443175 O\n0.538043 0.445184 0.786148 O\n0.038043 0.554816 0.713852 O\n0.935900 0.170924 0.059344 O\n0.435900 0.829076 0.440656 O\n0.325723 0.252843 0.056825 O\n0.225301 0.019405 0.312525 O\n0.088676 0.839603 0.526350 O\n0.491735 0.116091 0.256325 O\n0.296576 0.708078 0.666544 O\n0.141316 0.474239 0.919611 O\n0.822450 0.556469 0.899277 O\n0.617764 0.855583 0.600765 O\n0.917504 0.139928 0.312881 O\n0.632212 0.403441 0.053200 O\n0.367788 0.596559 0.946800 O\n0.082496 0.860072 0.687119 O\n0.382236 0.144417 0.399235 O\n0.177550 0.443531 0.100723 O\n0.858684 0.525761 0.080389 O\n0.703424 0.291922 0.333456 O\n0.508265 0.883909 0.743675 O\n0.911324 0.160397 0.473650 O\n0.774699 0.980595 0.687475 O\n0.674277 0.747157 0.943175 O\n0.564100 0.170924 0.559344 O\n0.064100 0.829076 0.940656 O\n0.961957 0.445184 0.286148 O\n0.461957 0.554816 0.213852 O\n0.174277 0.252843 0.556825 O\n0.274699 0.019405 0.812525 O\n0.008265 0.116091 0.756325 O\n0.411324 0.839603 0.026350 O\n0.203424 0.708078 0.166544 O\n0.358684 0.474239 0.419611 O\n0.582496 0.139928 0.812881 O\n0.677550 0.556469 0.399277 O\n0.882236 0.855583 0.100765 O\n0.867788 0.403441 0.553200 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mn",
"S",
"O"
],
"chemical_system": "Mn-O-S",
"density": 3.0535084929210035,
"density_atomic": 0.07853191239322613,
"volume": 865.8900302785116,
"volume_molar": 7.668399477967441,
"formula_full": "Mn8 S12 O48",
"formula_reduced": "Mn2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -488.34598194,
"energy_per_atom": -7.181558557941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.02598194,
"band_gap": 0.2473,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9978236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.718000Z",
"spacegroup": 14
}
]
}