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{
"id": "mp-946",
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"structure_string": "Pr2 Ir4\n1.0\n0.000000 3.863429 3.863429\n3.863429 0.000000 3.863429\n3.863429 3.863429 0.000000\nPr Ir\n2 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.625000 0.125000 Ir\n",
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{
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"structure_string": "Lu10 Sn6\n1.0\n4.394361 -7.611257 0.000000\n4.394361 7.611257 0.000000\n0.000000 0.000000 6.395470\nLu Sn\n10 6\ndirect\n0.666667 0.333333 0.000000 Lu\n0.333333 0.666667 0.000000 Lu\n0.333333 0.666667 0.500000 Lu\n0.666667 0.333333 0.500000 Lu\n0.760628 0.760628 0.750000 Lu\n0.239372 0.000000 0.750000 Lu\n0.000000 0.239372 0.750000 Lu\n0.239372 0.239372 0.250000 Lu\n0.760628 0.000000 0.250000 Lu\n0.000000 0.760628 0.250000 Lu\n0.393641 0.393641 0.750000 Sn\n0.606359 0.000000 0.750000 Sn\n0.000000 0.606359 0.750000 Sn\n0.606359 0.606359 0.250000 Sn\n0.393641 0.000000 0.250000 Sn\n0.000000 0.393641 0.250000 Sn\n",
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"formula_full": "Lu10 Sn6",
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{
"id": "mp-20172",
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"structure_string": "Er4 Mn4 Ge4\n1.0\n4.069017 0.000000 0.000000\n0.000000 7.001652 0.000000\n0.000000 0.000000 7.915131\nEr Mn Ge\n4 4 4\ndirect\n0.250000 0.525748 0.180133 Er\n0.750000 0.474252 0.819867 Er\n0.250000 0.025748 0.319867 Er\n0.750000 0.974252 0.680133 Er\n0.750000 0.367558 0.446399 Mn\n0.250000 0.132442 0.946399 Mn\n0.750000 0.867558 0.053601 Mn\n0.250000 0.632442 0.553601 Mn\n0.250000 0.274203 0.621485 Ge\n0.750000 0.225797 0.121485 Ge\n0.250000 0.774203 0.878515 Ge\n0.750000 0.725797 0.378515 Ge\n",
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"formula_full": "Er4 Mn4 Ge4",
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"spacegroup": 62
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{
"id": "mp-570923",
"created_at": "2022-09-04T14:45:43.432793Z",
"structure_string": "Y4 Re8\n1.0\n2.719483 -4.710283 0.000000\n2.719483 4.710283 0.000000\n0.000000 0.000000 8.857122\nY Re\n4 8\ndirect\n0.333333 0.666667 0.437112 Y\n0.666667 0.333333 0.562888 Y\n0.666667 0.333333 0.937112 Y\n0.333333 0.666667 0.062888 Y\n0.170944 0.341888 0.750000 Re\n0.170944 0.829056 0.750000 Re\n0.341888 0.170944 0.250000 Re\n0.829056 0.658112 0.250000 Re\n0.658112 0.829056 0.750000 Re\n0.000000 0.000000 0.000000 Re\n0.829056 0.170944 0.250000 Re\n0.000000 0.000000 0.500000 Re\n",
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"elements": [
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"density": 13.503777057126307,
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"volume": 226.91122043333561,
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"formula_full": "Y4 Re8",
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},
{
"id": "mp-569850",
"created_at": "2022-09-04T14:45:42.903775Z",
"structure_string": "Ce2 Br6\n1.0\n4.087504 -7.079764 0.000000\n4.087504 7.079764 0.000000\n0.000000 0.000000 4.357002\nCe Br\n2 6\ndirect\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.250000 Ce\n0.910805 0.610302 0.250000 Br\n0.089195 0.389698 0.750000 Br\n0.610302 0.699497 0.750000 Br\n0.389698 0.300503 0.250000 Br\n0.300503 0.910805 0.750000 Br\n0.699497 0.089195 0.250000 Br\n",
"nsites": 8,
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"elements": [
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"volume": 252.17075956640863,
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"formula_full": "Ce2 Br6",
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"updated_at": "2021-11-28T01:37:16.232000Z",
"spacegroup": 176
},
{
"id": "mp-560608",
"created_at": "2022-09-04T14:45:42.908934Z",
"structure_string": "Nd40 S56 O4\n1.0\n-7.573189 7.573189 10.038103\n7.573189 -7.573189 10.038103\n7.573189 7.573189 -10.038103\nNd S O\n40 56 4\ndirect\n0.134878 0.365122 0.500000 Nd\n0.200462 0.550910 0.094857 Nd\n0.394395 0.043947 0.094857 Nd\n0.115122 0.115122 0.730245 Nd\n0.956053 0.050910 0.350448 Nd\n0.300422 0.426271 0.861440 Nd\n0.573729 0.435169 0.874151 Nd\n0.549538 0.699090 0.405143 Nd\n0.300910 0.706053 0.850448 Nd\n0.185169 0.811018 0.361440 Nd\n0.949578 0.311018 0.625849 Nd\n0.800910 0.950462 0.594857 Nd\n0.073729 0.199578 0.138560 Nd\n0.293947 0.144395 0.594857 Nd\n0.384878 0.384878 0.269755 Nd\n0.884878 0.615122 0.000000 Nd\n0.800422 0.938982 0.874151 Nd\n0.615122 0.884878 0.000000 Nd\n0.894395 0.799538 0.350448 Nd\n0.688982 0.314831 0.638560 Nd\n0.188982 0.550422 0.374151 Nd\n0.700462 0.605605 0.649552 Nd\n0.061018 0.935169 0.861440 Nd\n0.176271 0.814831 0.625849 Nd\n0.064831 0.926271 0.125849 Nd\n0.456053 0.105605 0.905143 Nd\n0.855605 0.450462 0.149552 Nd\n0.355605 0.206053 0.405143 Nd\n0.449578 0.823729 0.638560 Nd\n0.049538 0.644395 0.850448 Nd\n0.949090 0.299538 0.905143 Nd\n0.564831 0.438982 0.138560 Nd\n0.676271 0.050422 0.361440 Nd\n0.365122 0.865122 0.230245 Nd\n0.865122 0.634878 0.500000 Nd\n0.561018 0.699578 0.125849 Nd\n0.634878 0.134878 0.769755 Nd\n0.685169 0.323729 0.374151 Nd\n0.449090 0.543947 0.649552 Nd\n0.793947 0.199090 0.149552 Nd\n0.508292 0.225900 0.641158 S\n0.346886 0.238761 0.842656 S\n0.995769 0.103895 0.842656 S\n0.625178 0.104491 0.166232 S\n0.125000 0.727151 0.102151 S\n0.895509 0.061741 0.520687 S\n0.846886 0.004231 0.108126 S\n0.488761 0.096886 0.342656 S\n0.124822 0.145509 0.333768 S\n0.354491 0.375178 0.666232 S\n0.754231 0.146105 0.657344 S\n0.541053 0.374822 0.479313 S\n0.741708 0.882866 0.217608 S\n0.632866 0.915258 0.641158 S\n0.353895 0.745769 0.342656 S\n0.241708 0.024100 0.858842 S\n0.084742 0.725900 0.717608 S\n0.988761 0.646105 0.391874 S\n0.395509 0.874822 0.833768 S\n0.665258 0.524100 0.782392 S\n0.396105 0.504231 0.157344 S\n0.477151 0.875000 0.102151 S\n0.132866 0.491708 0.717608 S\n0.617134 0.758292 0.782392 S\n0.584742 0.867134 0.358842 S\n0.896105 0.738761 0.891874 S\n0.811741 0.791053 0.666232 S\n0.041053 0.561741 0.166232 S\n0.975900 0.834742 0.217608 S\n0.772849 0.375000 0.897849 S\n0.403114 0.011239 0.657344 S\n0.475900 0.258292 0.141158 S\n0.117134 0.334742 0.858842 S\n0.125000 0.227151 0.602151 S\n0.125178 0.958947 0.520687 S\n0.208947 0.875178 0.020687 S\n0.311741 0.645509 0.020687 S\n0.254231 0.596886 0.608126 S\n0.903114 0.245769 0.391874 S\n0.938259 0.458947 0.833768 S\n0.625000 0.022849 0.897849 S\n0.761239 0.603895 0.108126 S\n0.854491 0.188259 0.979313 S\n0.008292 0.367134 0.282392 S\n0.165258 0.382866 0.141158 S\n0.774100 0.415258 0.282392 S\n0.272849 0.375000 0.397849 S\n0.625000 0.522849 0.397849 S\n0.624822 0.291053 0.979313 S\n0.261239 0.153114 0.157344 S\n0.977151 0.875000 0.602151 S\n0.495769 0.653114 0.891874 S\n0.274100 0.991708 0.358842 S\n0.853895 0.511239 0.608126 S\n0.438259 0.604491 0.479313 S\n0.708947 0.688259 0.333768 S\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.250000 0.750000 0.500000 O\n",
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"density": 5.501302956117751,
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"volume": 2302.868979831509,
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"formula_full": "Nd40 S56 O4",
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"spacegroup": 142
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{
"id": "mp-720921",
"created_at": "2022-09-04T14:45:42.600889Z",
"structure_string": "Na4 Te4 H8 O14\n1.0\n5.741234 0.000000 0.000000\n-1.425888 6.171273 0.000000\n-0.571798 -0.926005 11.697970\nNa Te H O\n4 4 8 14\ndirect\n0.393739 0.727348 0.950301 Na\n0.606261 0.272652 0.049699 Na\n0.894369 0.720088 0.432808 Na\n0.105631 0.279912 0.567192 Na\n0.959447 0.940649 0.137325 Te\n0.040553 0.059351 0.862675 Te\n0.544918 0.998397 0.637323 Te\n0.455082 0.001603 0.362677 Te\n0.410202 0.598636 0.188551 H\n0.589798 0.401364 0.811449 H\n0.797575 0.591813 0.867470 H\n0.202425 0.408187 0.132530 H\n0.948398 0.658103 0.686418 H\n0.051602 0.341897 0.313582 H\n0.268922 0.530606 0.363524 H\n0.731078 0.469394 0.636476 H\n0.765809 0.995673 0.949381 O\n0.234191 0.004327 0.050619 O\n0.272587 0.946482 0.496917 O\n0.727413 0.053518 0.503083 O\n0.119104 0.891046 0.281004 O\n0.880896 0.108954 0.718996 O\n0.072686 0.775812 0.821026 O\n0.927314 0.224188 0.178974 O\n0.527818 0.733294 0.323146 O\n0.472182 0.266706 0.676854 O\n0.873331 0.574100 0.613677 O\n0.126669 0.425900 0.386323 O\n0.356211 0.506512 0.115782 O\n0.643789 0.493488 0.884218 O\n",
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"volume": 414.46752737290655,
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"formula_full": "Na4 Te4 H8 O14",
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{
"id": "mp-1202790",
"created_at": "2022-09-04T14:45:52.580704Z",
"structure_string": "Pr8 Si4 S20\n1.0\n0.000000 -8.310723 0.000000\n-8.693676 0.000000 1.052853\n-0.875974 0.000000 -12.192611\nPr Si S\n8 4 20\ndirect\n0.420618 0.498969 0.660410 Pr\n0.920618 0.501031 0.839590 Pr\n0.579382 0.501031 0.339590 Pr\n0.079382 0.498969 0.160410 Pr\n0.427078 0.744453 0.008314 Pr\n0.927078 0.255547 0.491686 Pr\n0.572922 0.255547 0.991686 Pr\n0.072922 0.744453 0.508314 Pr\n0.213101 0.036871 0.213115 Si\n0.713101 0.963129 0.286885 Si\n0.786899 0.963129 0.786885 Si\n0.286899 0.036871 0.713115 Si\n0.584792 0.525116 0.866163 S\n0.084792 0.474884 0.633837 S\n0.415208 0.474884 0.133837 S\n0.915208 0.525116 0.366163 S\n0.796380 0.946838 0.444118 S\n0.296380 0.053162 0.055882 S\n0.203620 0.053162 0.555882 S\n0.703620 0.946838 0.944118 S\n0.667386 0.765283 0.195211 S\n0.167386 0.234717 0.304789 S\n0.332614 0.234717 0.804789 S\n0.832614 0.765283 0.695211 S\n0.104155 0.676355 0.979616 S\n0.604155 0.323645 0.520384 S\n0.895845 0.323645 0.020384 S\n0.395845 0.676355 0.479616 S\n0.328606 0.824314 0.770036 S\n0.828606 0.175686 0.729964 S\n0.671394 0.175686 0.229964 S\n0.171394 0.824314 0.270036 S\n",
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"density": 3.514909964610728,
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"volume": 888.5898289115512,
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"formula_full": "Pr8 Si4 S20",
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{
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"structure_string": "Mn4 C8 O24\n1.0\n5.279294 0.000000 0.000000\n0.000000 6.138274 0.000000\n0.000000 0.000000 13.683865\nMn C O\n4 8 24\ndirect\n0.940682 0.319307 0.831152 Mn\n0.059318 0.819307 0.668848 Mn\n0.440682 0.180693 0.168848 Mn\n0.559318 0.680693 0.331152 Mn\n0.906739 0.796584 0.881540 C\n0.093261 0.296584 0.618460 C\n0.406739 0.703416 0.118460 C\n0.593261 0.203416 0.381540 C\n0.872938 0.652413 0.975159 C\n0.127062 0.152413 0.524841 C\n0.372938 0.847587 0.024841 C\n0.627062 0.347587 0.475159 C\n0.956312 0.686527 0.802229 O\n0.043688 0.186527 0.697771 O\n0.456312 0.813473 0.197771 O\n0.543688 0.313473 0.302229 O\n0.860590 0.446210 0.959918 O\n0.139410 0.946210 0.540082 O\n0.360590 0.053790 0.040082 O\n0.639410 0.553790 0.459918 O\n0.862784 0.738665 0.056772 O\n0.137216 0.238665 0.443228 O\n0.362784 0.761335 0.943228 O\n0.637216 0.261335 0.556772 O\n0.884270 0.997428 0.887090 O\n0.115730 0.497428 0.612910 O\n0.384270 0.502572 0.112910 O\n0.615730 0.002572 0.387090 O\n0.363399 0.329854 0.864475 O\n0.636601 0.829854 0.635525 O\n0.863399 0.170146 0.135525 O\n0.136601 0.670146 0.364475 O\n0.524166 0.350547 0.794978 O\n0.475834 0.850547 0.705022 O\n0.024166 0.149453 0.205022 O\n0.975834 0.649453 0.294978 O\n",
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