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{
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{
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{
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{
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"structure_string": "K8 Ti4 H8 O12 F16\n1.0\n14.523193 0.000000 0.000000\n0.000000 6.140077 0.000000\n0.000000 4.285692 7.437987\nK Ti H O F\n8 4 8 12 16\ndirect\n0.914056 0.735073 0.710424 K\n0.585944 0.735073 0.210424 K\n0.085944 0.264927 0.289576 K\n0.414056 0.264927 0.789576 K\n0.710839 0.304526 0.787698 K\n0.789161 0.304526 0.287698 K\n0.289161 0.695474 0.212302 K\n0.210839 0.695474 0.712302 K\n0.901896 0.931458 0.133547 Ti\n0.598104 0.931458 0.633547 Ti\n0.098104 0.068542 0.866453 Ti\n0.401896 0.068542 0.366453 Ti\n0.903843 0.243179 0.689670 H\n0.596157 0.243179 0.189670 H\n0.096157 0.756821 0.310330 H\n0.403843 0.756821 0.810330 H\n0.903225 0.448674 0.483907 H\n0.596775 0.448674 0.983907 H\n0.096775 0.551326 0.516093 H\n0.403225 0.551326 0.016093 H\n0.793627 0.837302 0.057756 O\n0.706373 0.837302 0.557756 O\n0.206373 0.162698 0.942244 O\n0.293627 0.162698 0.442244 O\n0.781979 0.830372 0.230403 O\n0.718021 0.830372 0.730403 O\n0.218021 0.169628 0.769597 O\n0.281979 0.169628 0.269597 O\n0.863214 0.347097 0.587808 O\n0.636786 0.347097 0.087808 O\n0.136786 0.652903 0.412192 O\n0.363214 0.652903 0.912192 O\n0.875153 0.282391 0.000625 F\n0.624847 0.282391 0.500625 F\n0.124847 0.717609 0.999375 F\n0.375153 0.717609 0.499375 F\n0.924784 0.967289 0.345206 F\n0.575216 0.967289 0.845206 F\n0.075216 0.032711 0.654794 F\n0.424784 0.032711 0.154794 F\n0.951858 0.593558 0.262677 F\n0.548142 0.593558 0.762677 F\n0.048142 0.406442 0.737323 F\n0.451858 0.406442 0.237323 F\n0.952517 0.964396 0.898155 F\n0.547483 0.964396 0.398155 F\n0.047483 0.035604 0.101845 F\n0.452517 0.035604 0.601845 F\n",
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{
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"structure_string": "Sr1 Ca1 Dy1 Bi1 O6\n1.0\n-3.400198 -0.000000 4.860274\n1.724819 -3.013308 4.878765\n1.724819 3.013308 4.878765\nSr Ca Dy Bi O\n1 1 1 1 6\ndirect\n0.730910 0.749067 0.749067 Sr\n0.283416 0.250138 0.250138 Ca\n0.500556 0.500250 0.500250 Dy\n0.000208 0.000247 0.000247 Bi\n0.136433 0.757881 0.757881 O\n0.889591 0.240116 0.240116 O\n0.298524 0.678315 0.189181 O\n0.680920 0.304471 0.830335 O\n0.680920 0.830335 0.304471 O\n0.298524 0.189181 0.678315 O\n",
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{
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"structure_string": "Dy6 Mg1 Sb10 O24\n1.0\n-5.611578 5.611578 5.611578\n5.460785 -5.460785 5.309992\n5.460785 5.309992 -5.460785\nDy Mg Sb O\n6 1 10 24\ndirect\n0.731365 0.243244 0.487907 Dy\n0.731365 0.487907 0.243244 Dy\n0.488120 0.244662 0.756756 Dy\n0.488120 0.756756 0.244662 Dy\n0.243458 0.755338 0.512093 Dy\n0.243458 0.512093 0.755338 Dy\n0.308074 0.000000 0.000000 Mg\n0.578192 0.000000 0.000000 Sb\n0.246349 0.000000 0.299070 Sb\n0.246349 0.299070 0.000000 Sb\n0.718493 0.000000 0.713590 Sb\n0.718493 0.713590 0.000000 Sb\n0.993347 0.524306 0.000000 Sb\n0.993347 0.000000 0.524306 Sb\n0.469040 0.475694 0.475694 Sb\n0.004903 0.286410 0.286410 Sb\n0.947279 0.700930 0.700930 Sb\n0.509614 0.000000 0.184686 O\n0.509614 0.184686 0.000000 O\n0.703130 0.496484 0.000000 O\n0.703130 0.000000 0.496484 O\n0.810334 0.300275 0.300275 O\n0.481967 0.491418 0.191543 O\n0.481967 0.191543 0.491418 O\n0.510060 0.699725 0.000000 O\n0.510060 0.000000 0.699725 O\n0.691160 0.488947 0.488947 O\n0.805372 0.281067 0.796555 O\n0.805372 0.796555 0.281067 O\n0.202211 0.511053 0.000000 O\n0.202211 0.000000 0.511053 O\n0.524303 0.718933 0.515487 O\n0.524303 0.515487 0.718933 O\n0.008817 0.484513 0.203445 O\n0.008817 0.203445 0.484513 O\n0.290425 0.808457 0.299876 O\n0.290425 0.299876 0.808457 O\n0.206647 0.503516 0.503516 O\n0.990549 0.700124 0.508582 O\n0.990549 0.508582 0.700124 O\n0.324928 0.815314 0.815314 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:42:26.532796Z",
"structure_string": "Na16 P8 O24 F8\n1.0\n5.504788 0.000000 0.000000\n0.000000 7.025124 0.000000\n0.000000 0.000000 19.231484\nNa P O F\n16 8 24 8\ndirect\n0.257564 0.420247 0.039330 Na\n0.757564 0.079753 0.960670 Na\n0.742436 0.920247 0.460670 Na\n0.242436 0.579753 0.539330 Na\n0.284227 0.061268 0.191358 Na\n0.784227 0.438732 0.808642 Na\n0.715773 0.561268 0.308642 Na\n0.215773 0.938732 0.691358 Na\n0.246693 0.711020 0.877954 Na\n0.746693 0.788980 0.122046 Na\n0.753307 0.211020 0.622046 Na\n0.253307 0.288980 0.377954 Na\n0.238158 0.220786 0.866034 Na\n0.738158 0.279214 0.133966 Na\n0.761842 0.720786 0.633966 Na\n0.261842 0.779214 0.366034 Na\n0.198482 0.526551 0.211702 P\n0.698482 0.973449 0.788298 P\n0.801518 0.026551 0.288298 P\n0.301518 0.473449 0.711702 P\n0.240126 0.979736 0.031226 P\n0.740126 0.520264 0.968774 P\n0.759874 0.479736 0.468774 P\n0.259874 0.020264 0.531226 P\n0.314186 0.381265 0.163160 O\n0.685814 0.881265 0.336840 O\n0.814186 0.118735 0.836840 O\n0.185814 0.618735 0.663160 O\n0.217323 0.478446 0.787075 O\n0.717323 0.021554 0.212925 O\n0.782677 0.978446 0.712925 O\n0.282677 0.521554 0.287075 O\n0.015279 0.965743 0.562426 O\n0.515279 0.534257 0.437574 O\n0.984721 0.465743 0.937574 O\n0.484721 0.034257 0.062426 O\n0.277709 0.004257 0.452538 O\n0.777709 0.495743 0.547462 O\n0.722291 0.504257 0.047462 O\n0.222291 0.995743 0.952538 O\n0.477117 0.938887 0.570486 O\n0.977117 0.561113 0.429514 O\n0.522883 0.438887 0.929514 O\n0.022883 0.061113 0.070486 O\n0.574283 0.447885 0.701738 O\n0.074283 0.052115 0.298262 O\n0.425717 0.947885 0.798262 O\n0.925717 0.552115 0.201738 O\n0.316176 0.730457 0.183959 F\n0.816176 0.769543 0.816041 F\n0.683824 0.230457 0.316041 F\n0.183824 0.269543 0.683959 F\n0.282380 0.250720 0.544608 F\n0.717620 0.750720 0.955392 F\n0.782380 0.249280 0.455392 F\n0.217620 0.749280 0.044608 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"P",
"O",
"F"
],
"chemical_system": "F-Na-O-P",
"density": 2.57124270729614,
"density_atomic": 0.07529751377840266,
"volume": 743.7164547664295,
"volume_molar": 7.997794957377877,
"formula_full": "Na16 P8 O24 F8",
"formula_reduced": "Na2PO3F",
"formula_anonymous": "ABC2D3",
"energy": -350.23097253000003,
"energy_per_atom": -6.254124509464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.04697253,
"band_gap": 4.9015,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.487000Z",
"spacegroup": 19
},
{
"id": "mp-1208742",
"created_at": "2022-09-04T14:42:43.570187Z",
"structure_string": "Sr8 Mn6 B2 O20\n1.0\n7.634125 -0.000013 0.000034\n3.817059 -8.053390 -3.864153\n-0.000035 -0.000114 -7.728103\nSr Mn B O\n8 6 2 20\ndirect\n0.878052 0.743928 0.856311 Sr\n0.378007 0.743930 0.856299 Sr\n0.121949 0.256033 0.600253 Sr\n0.621986 0.256042 0.600250 Sr\n0.118424 0.263168 0.115958 Sr\n0.618404 0.263182 0.115959 Sr\n0.881583 0.736855 0.379119 Sr\n0.381594 0.736859 0.379111 Sr\n0.499989 0.000005 0.488630 Mn\n0.250420 0.499173 0.240437 Mn\n0.749579 0.500836 0.739605 Mn\n0.999979 0.000013 0.488538 Mn\n0.750406 0.499199 0.240423 Mn\n0.249584 0.500828 0.739597 Mn\n0.500006 0.999993 0.958662 B\n0.000007 0.999992 0.958653 B\n0.500008 0.999991 0.775232 O\n0.000013 0.999989 0.775221 O\n0.249984 0.000008 0.447972 O\n0.749980 0.000009 0.447965 O\n0.076258 0.847448 0.119104 O\n0.576266 0.847444 0.119107 O\n0.423746 0.152538 0.966564 O\n0.923755 0.152537 0.966562 O\n0.380334 0.239296 0.362258 O\n0.880320 0.239311 0.362225 O\n0.119655 0.760712 0.601521 O\n0.619661 0.760714 0.601552 O\n0.985267 0.529489 0.224537 O\n0.485269 0.529481 0.224536 O\n0.014752 0.470493 0.754014 O\n0.514750 0.470495 0.754009 O\n0.242363 0.515266 0.983167 O\n0.742352 0.515289 0.983160 O\n0.257653 0.484721 0.498445 O\n0.757645 0.484733 0.498445 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-O-Sr",
"density": 4.795771581445423,
"density_atomic": 0.07576960543355721,
"volume": 475.1245541534277,
"volume_molar": 7.947963732344956,
"formula_full": "Sr8 Mn6 B2 O20",
"formula_reduced": "Sr4Mn3BO10",
"formula_anonymous": "AB3C4D10",
"energy": -279.24395089,
"energy_per_atom": -7.756776413611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.49595089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.997000Z",
"spacegroup": 38
}
]
}