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{
"id": "mp-1196735",
"created_at": "2022-09-04T14:47:22.500554Z",
"structure_string": "Nd4 P12 H40 O56\n1.0\n7.449920 0.000000 -2.206112\n0.000000 11.373925 0.000000\n0.006182 0.000000 14.355281\nNd P H O\n4 12 40 56\ndirect\n0.319920 0.754790 0.652514 Nd\n0.680080 0.254790 0.847486 Nd\n0.680080 0.245210 0.347486 Nd\n0.319920 0.745210 0.152514 Nd\n0.260091 0.045370 0.512849 P\n0.739909 0.545370 0.987151 P\n0.739909 0.954630 0.487151 P\n0.260091 0.454630 0.012849 P\n0.092739 0.253935 0.566993 P\n0.907261 0.753935 0.933007 P\n0.907261 0.746065 0.433007 P\n0.092739 0.246065 0.066993 P\n0.478170 0.256409 0.565316 P\n0.521830 0.756409 0.934684 P\n0.521830 0.743591 0.434684 P\n0.478170 0.243591 0.065316 P\n0.056191 0.673972 0.760958 H\n0.943809 0.173972 0.739042 H\n0.943809 0.326028 0.239042 H\n0.056191 0.826028 0.260958 H\n0.015747 0.582162 0.674998 H\n0.984253 0.082162 0.825002 H\n0.984253 0.417838 0.325002 H\n0.015747 0.917838 0.174998 H\n0.002269 0.916536 0.663579 H\n0.997731 0.416536 0.836421 H\n0.997731 0.083464 0.336421 H\n0.002269 0.583464 0.163579 H\n0.137451 0.911809 0.771020 H\n0.862549 0.411809 0.728980 H\n0.862549 0.088191 0.228980 H\n0.137451 0.588191 0.271020 H\n0.667061 0.897343 0.657633 H\n0.332939 0.397343 0.842367 H\n0.332939 0.102657 0.342367 H\n0.667061 0.602657 0.157633 H\n0.717709 0.829388 0.756988 H\n0.282291 0.329388 0.743012 H\n0.282291 0.170612 0.243012 H\n0.717709 0.670612 0.256988 H\n0.559984 0.526675 0.668418 H\n0.440016 0.026675 0.831582 H\n0.440016 0.473325 0.331582 H\n0.559984 0.973325 0.168418 H\n0.432199 0.493166 0.732222 H\n0.567801 0.993166 0.767778 H\n0.567801 0.506834 0.267778 H\n0.432199 0.006834 0.232222 H\n0.238819 0.059446 0.942701 H\n0.761181 0.559446 0.557299 H\n0.761181 0.940554 0.057299 H\n0.238819 0.440554 0.442701 H\n0.162515 0.931979 0.933011 H\n0.837485 0.431979 0.566989 H\n0.837485 0.068021 0.066989 H\n0.162515 0.568021 0.433011 H\n0.119480 0.113833 0.558470 O\n0.880520 0.613833 0.941530 O\n0.880520 0.886167 0.441530 O\n0.119480 0.386167 0.058470 O\n0.444704 0.115904 0.561625 O\n0.555296 0.615904 0.938375 O\n0.555296 0.884096 0.438375 O\n0.444704 0.384096 0.061625 O\n0.272462 0.307811 0.544420 O\n0.727538 0.807811 0.955580 O\n0.727538 0.692189 0.455580 O\n0.272462 0.192189 0.044420 O\n0.204485 0.063752 0.404892 O\n0.795515 0.563752 0.095108 O\n0.795515 0.936248 0.595108 O\n0.204485 0.436248 0.904892 O\n0.284559 0.924068 0.552508 O\n0.715441 0.424068 0.947492 O\n0.715441 0.075932 0.447492 O\n0.284559 0.575932 0.052508 O\n0.936433 0.298440 0.486537 O\n0.063567 0.798440 0.013463 O\n0.063567 0.701560 0.513463 O\n0.936433 0.201560 0.986537 O\n0.092811 0.279561 0.669390 O\n0.907189 0.779561 0.830610 O\n0.907189 0.720439 0.330610 O\n0.092811 0.220439 0.169390 O\n0.585526 0.284970 0.666926 O\n0.414474 0.784970 0.833074 O\n0.414474 0.715030 0.333074 O\n0.585526 0.215030 0.166926 O\n0.539756 0.298768 0.481028 O\n0.460244 0.798768 0.018972 O\n0.460244 0.701232 0.518972 O\n0.539756 0.201232 0.981028 O\n0.112196 0.630665 0.717923 O\n0.887804 0.130665 0.782077 O\n0.887804 0.369335 0.282077 O\n0.112196 0.869335 0.217923 O\n0.126628 0.895203 0.702927 O\n0.873372 0.395203 0.797073 O\n0.873372 0.104797 0.297073 O\n0.126628 0.604797 0.202927 O\n0.611397 0.865694 0.708208 O\n0.388603 0.365694 0.791792 O\n0.388603 0.134306 0.291792 O\n0.611397 0.634306 0.208208 O\n0.463507 0.557744 0.692448 O\n0.536493 0.057744 0.807552 O\n0.536493 0.442256 0.307552 O\n0.463507 0.942256 0.192448 O\n0.179427 0.000400 0.894673 O\n0.820573 0.500400 0.605327 O\n0.820573 0.999600 0.105327 O\n0.179427 0.499600 0.394673 O\n",
"nsites": 112,
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"elements": [
"Nd",
"P",
"H",
"O"
],
"chemical_system": "H-Nd-O-P",
"density": 2.5728645494736675,
"density_atomic": 0.09206381672397411,
"volume": 1216.5474340022051,
"volume_molar": 6.541267757837581,
"formula_full": "Nd4 P12 H40 O56",
"formula_reduced": "NdP3(H5O7)2",
"formula_anonymous": "AB3C10D14",
"energy": -726.54373726,
"energy_per_atom": -6.486997654107142,
"energy_above_hull": null,
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"energy_uncorrected": -688.07173726,
"band_gap": 5.224,
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"is_magnetic": false,
"total_magnetization": 0.0009815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.795000Z",
"spacegroup": 14
},
{
"id": "mp-1026505",
"created_at": "2022-09-04T14:47:22.510021Z",
"structure_string": "Mg14 Cr1 B1\n1.0\n6.194629 0.000000 0.000000\n-3.097314 5.364705 0.000000\n0.000000 -0.000000 10.037488\nMg Cr B\n14 1 1\ndirect\n0.169244 0.834622 0.125000 Mg\n0.163900 0.831949 0.625000 Mg\n0.665378 0.330756 0.125000 Mg\n0.668051 0.336100 0.625000 Mg\n0.665378 0.834622 0.125000 Mg\n0.668051 0.831949 0.625000 Mg\n0.327129 0.172871 0.380782 Mg\n0.327129 0.172871 0.869218 Mg\n0.327129 0.654259 0.380782 Mg\n0.327129 0.654259 0.869218 Mg\n0.845741 0.172871 0.380782 Mg\n0.845741 0.172871 0.869218 Mg\n0.833333 0.666667 0.372480 Mg\n0.833333 0.666667 0.877520 Mg\n0.166667 0.333333 0.125000 Cr\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
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"elements": [
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"Cr",
"B"
],
"chemical_system": "B-Cr-Mg",
"density": 2.006554854526824,
"density_atomic": 0.04796603242723636,
"volume": 333.5693863000181,
"volume_molar": 12.555011234534529,
"formula_full": "Mg14 Cr1 B1",
"formula_reduced": "Mg14CrB",
"formula_anonymous": "ABC14",
"energy": -34.84664702,
"energy_per_atom": -2.17791543875,
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"total_magnetization": 4.6512843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.757000Z",
"spacegroup": 187
},
{
"id": "mp-1103520",
"created_at": "2022-09-04T14:47:22.525123Z",
"structure_string": "Cs4 Si2 S6\n1.0\n3.643391 7.014410 0.000000\n-3.643391 7.014410 0.000000\n0.000000 5.984534 8.215615\nCs Si S\n4 2 6\ndirect\n0.919951 0.919951 0.860051 Cs\n0.080049 0.080049 0.139949 Cs\n0.697879 0.697879 0.686400 Cs\n0.302121 0.302121 0.313600 Cs\n0.611486 0.611486 0.327655 Si\n0.388514 0.388514 0.672345 Si\n0.722921 0.277079 0.500000 S\n0.277079 0.722921 0.500000 S\n0.608961 0.608961 0.124291 S\n0.391039 0.391039 0.875709 S\n0.778538 0.778538 0.280782 S\n0.221462 0.221462 0.719218 S\n",
"nsites": 12,
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"elements": [
"Cs",
"Si",
"S"
],
"chemical_system": "Cs-S-Si",
"density": 3.085165526811575,
"density_atomic": 0.028576842600159035,
"volume": 419.9204288556783,
"volume_molar": 21.073499421403834,
"formula_full": "Cs4 Si2 S6",
"formula_reduced": "Cs2SiS3",
"formula_anonymous": "AB2C3",
"energy": -55.95544744,
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"updated_at": "2021-11-28T01:38:06.861000Z",
"spacegroup": 12
},
{
"id": "mp-1207822",
"created_at": "2022-09-04T14:47:22.511728Z",
"structure_string": "Y16 Mg4 Ir4\n1.0\n0.000000 6.891985 6.891985\n6.891985 0.000000 6.891985\n6.891985 6.891985 0.000000\nY Mg Ir\n16 4 4\ndirect\n0.597369 0.597369 0.597369 Y\n0.597369 0.597369 0.207893 Y\n0.597369 0.207893 0.597369 Y\n0.207893 0.597369 0.597369 Y\n0.062779 0.437221 0.437221 Y\n0.437221 0.062779 0.062779 Y\n0.437221 0.062779 0.437221 Y\n0.062779 0.437221 0.062779 Y\n0.437221 0.437221 0.062779 Y\n0.062779 0.062779 0.437221 Y\n0.186593 0.813407 0.813407 Y\n0.813407 0.186593 0.186593 Y\n0.813407 0.186593 0.813407 Y\n0.186593 0.813407 0.186593 Y\n0.813407 0.813407 0.186593 Y\n0.186593 0.186593 0.813407 Y\n0.829304 0.829304 0.829304 Mg\n0.829304 0.829304 0.512089 Mg\n0.829304 0.512089 0.829304 Mg\n0.512089 0.829304 0.829304 Mg\n0.391516 0.391516 0.391516 Ir\n0.391516 0.391516 0.825452 Ir\n0.391516 0.825452 0.391516 Ir\n0.825452 0.391516 0.391516 Ir\n",
"nsites": 24,
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"elements": [
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"Mg",
"Ir"
],
"chemical_system": "Ir-Mg-Y",
"density": 5.804335842545832,
"density_atomic": 0.036656270389523786,
"volume": 654.7310936155442,
"volume_molar": 16.42867835708977,
"formula_full": "Y16 Mg4 Ir4",
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"formula_anonymous": "ABC4",
"energy": -155.41781228,
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"spacegroup": 216
},
{
"id": "mp-863290",
"created_at": "2022-09-04T14:47:22.776920Z",
"structure_string": "Rb20 Fe12 S24 O120\n1.0\n14.640128 0.000000 -0.727763\n0.000000 16.323667 0.000000\n-0.188938 0.000000 12.818059\nRb Fe S O\n20 12 24 120\ndirect\n0.475779 0.747653 0.742517 Rb\n0.975779 0.752347 0.242517 Rb\n0.524221 0.252347 0.257483 Rb\n0.024221 0.247653 0.757483 Rb\n0.691849 0.903791 0.923781 Rb\n0.191849 0.596209 0.423781 Rb\n0.308151 0.096209 0.076219 Rb\n0.808151 0.403791 0.576219 Rb\n0.687509 0.606643 0.936961 Rb\n0.187509 0.893357 0.436961 Rb\n0.312491 0.393357 0.063039 Rb\n0.812491 0.106643 0.563039 Rb\n0.628059 0.569175 0.338876 Rb\n0.128059 0.930825 0.838876 Rb\n0.371941 0.430825 0.661124 Rb\n0.871941 0.069175 0.161124 Rb\n0.628416 0.935426 0.341554 Rb\n0.128416 0.564574 0.841554 Rb\n0.371584 0.064574 0.658446 Rb\n0.871584 0.435426 0.158446 Rb\n0.273245 0.750124 0.984649 Fe\n0.773245 0.749876 0.484649 Fe\n0.726755 0.249876 0.015351 Fe\n0.226755 0.250124 0.515351 Fe\n0.403053 0.857595 0.166496 Fe\n0.903053 0.642405 0.666496 Fe\n0.596947 0.142405 0.833504 Fe\n0.096947 0.357595 0.333504 Fe\n0.407398 0.647378 0.168662 Fe\n0.907398 0.852622 0.668662 Fe\n0.592602 0.352622 0.831338 Fe\n0.092602 0.147378 0.331338 Fe\n0.181601 0.893408 0.127613 S\n0.681601 0.606592 0.627613 S\n0.818399 0.106592 0.872387 S\n0.318399 0.393408 0.372387 S\n0.392382 0.913952 0.918416 S\n0.892382 0.586048 0.418416 S\n0.607618 0.086048 0.081584 S\n0.107618 0.413952 0.581584 S\n0.412668 0.757980 0.385145 S\n0.912668 0.742020 0.885145 S\n0.587332 0.242020 0.614855 S\n0.087332 0.257980 0.114855 S\n0.584557 0.751491 0.117931 S\n0.084557 0.748509 0.617931 S\n0.415443 0.248509 0.882069 S\n0.915443 0.251491 0.382069 S\n0.190556 0.606612 0.138061 S\n0.690556 0.893388 0.638061 S\n0.809444 0.393388 0.861939 S\n0.309444 0.106612 0.361939 S\n0.389859 0.588159 0.921226 S\n0.889859 0.911841 0.421226 S\n0.610141 0.411841 0.078774 S\n0.110141 0.088159 0.578774 S\n0.184193 0.832709 0.038341 O\n0.684193 0.667291 0.538341 O\n0.815807 0.167291 0.961659 O\n0.315807 0.332709 0.461659 O\n0.279447 0.918816 0.155914 O\n0.779447 0.581184 0.655914 O\n0.720553 0.081184 0.844086 O\n0.220553 0.418816 0.344086 O\n0.131982 0.966366 0.087460 O\n0.631982 0.533634 0.587460 O\n0.868018 0.033634 0.912540 O\n0.368018 0.466366 0.412540 O\n0.141843 0.854234 0.216859 O\n0.641843 0.645766 0.716859 O\n0.858157 0.145766 0.783141 O\n0.358157 0.354234 0.283141 O\n0.337780 0.835844 0.900596 O\n0.837780 0.664156 0.400596 O\n0.662220 0.164156 0.099404 O\n0.162220 0.335844 0.599404 O\n0.430062 0.915321 0.031053 O\n0.930062 0.584679 0.531053 O\n0.569938 0.084679 0.968947 O\n0.069938 0.415321 0.468947 O\n0.330775 0.984131 0.896651 O\n0.830775 0.515869 0.396651 O\n0.669225 0.015869 0.103349 O\n0.169225 0.484131 0.603349 O\n0.469070 0.911360 0.850712 O\n0.969070 0.588640 0.350712 O\n0.530930 0.088640 0.149288 O\n0.030930 0.411360 0.649288 O\n0.367422 0.820336 0.309492 O\n0.867422 0.679664 0.809492 O\n0.632578 0.179664 0.690508 O\n0.132578 0.320336 0.190508 O\n0.438626 0.685161 0.320968 O\n0.938626 0.814839 0.820968 O\n0.561374 0.314839 0.679032 O\n0.061374 0.185161 0.179032 O\n0.492627 0.792683 0.441414 O\n0.992627 0.707317 0.941414 O\n0.507373 0.207317 0.558586 O\n0.007373 0.292683 0.058586 O\n0.338808 0.733792 0.454331 O\n0.838808 0.766208 0.954331 O\n0.661192 0.266208 0.545669 O\n0.161192 0.233792 0.045669 O\n0.536319 0.815763 0.179616 O\n0.036319 0.684237 0.679616 O\n0.463681 0.184237 0.820384 O\n0.963681 0.315763 0.320384 O\n0.541101 0.669304 0.138456 O\n0.041101 0.830696 0.638456 O\n0.458899 0.330696 0.861544 O\n0.958899 0.169304 0.361544 O\n0.681456 0.749181 0.158120 O\n0.181456 0.750819 0.658120 O\n0.318544 0.250819 0.841880 O\n0.818544 0.249181 0.341880 O\n0.575441 0.768801 0.005374 O\n0.075441 0.731199 0.505374 O\n0.424559 0.231199 0.994626 O\n0.924559 0.268801 0.494626 O\n0.278681 0.615994 0.207575 O\n0.778681 0.884006 0.707575 O\n0.721319 0.384006 0.792425 O\n0.221319 0.115994 0.292425 O\n0.200798 0.656150 0.039628 O\n0.700798 0.843850 0.539628 O\n0.799202 0.343850 0.960372 O\n0.299202 0.156150 0.460372 O\n0.177833 0.521276 0.105397 O\n0.677833 0.978724 0.605397 O\n0.822167 0.478724 0.894603 O\n0.322167 0.021276 0.394603 O\n0.117559 0.639177 0.197697 O\n0.617559 0.860823 0.697697 O\n0.882441 0.360823 0.802303 O\n0.382441 0.139177 0.302303 O\n0.387914 0.575478 0.038341 O\n0.887914 0.924522 0.538341 O\n0.612086 0.424522 0.961659 O\n0.112086 0.075478 0.461659 O\n0.344746 0.670431 0.896210 O\n0.844746 0.829569 0.396210 O\n0.655254 0.329569 0.103790 O\n0.155254 0.170431 0.603790 O\n0.333926 0.523208 0.869397 O\n0.833926 0.976792 0.369397 O\n0.666074 0.476792 0.130603 O\n0.166074 0.023208 0.630603 O\n0.482880 0.592722 0.888394 O\n0.982880 0.907278 0.388394 O\n0.517120 0.407278 0.111606 O\n0.017120 0.092722 0.611606 O\n0.363206 0.754459 0.106100 O\n0.863206 0.745541 0.606100 O\n0.636794 0.245541 0.893900 O\n0.136794 0.254459 0.393900 O\n0.179072 0.745448 0.864076 O\n0.679072 0.754552 0.364076 O\n0.820928 0.254552 0.135924 O\n0.320928 0.245448 0.635924 O\n0.447264 0.950086 0.237617 O\n0.947264 0.549914 0.737617 O\n0.552736 0.049914 0.762383 O\n0.052736 0.450086 0.262383 O\n0.449711 0.537977 0.230345 O\n0.949711 0.962023 0.730345 O\n0.550289 0.462023 0.769655 O\n0.050289 0.037977 0.269655 O\n0.834115 0.646208 0.118737 O\n0.334115 0.853792 0.618737 O\n0.165885 0.353792 0.881263 O\n0.665885 0.146208 0.381263 O\n0.340862 0.637166 0.613227 O\n0.840862 0.862834 0.113227 O\n0.659138 0.362834 0.386773 O\n0.159138 0.137166 0.886773 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
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"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-Rb-S",
"density": 2.7498150655465046,
"density_atomic": 0.05749712600033022,
"volume": 3061.0225630927916,
"volume_molar": 10.4738117866368,
"formula_full": "Rb20 Fe12 S24 O120",
"formula_reduced": "Rb5Fe3(SO5)6",
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"energy": -1091.62109464,
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