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{
"id": "mp-1197076",
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"structure_string": "Bi4 C8 O20\n1.0\n5.901641 0.000000 0.000000\n0.000000 6.089815 0.000000\n0.000000 0.000000 11.511864\nBi C O\n4 8 20\ndirect\n0.959451 0.706396 0.250000 Bi\n0.540549 0.206396 0.250000 Bi\n0.040549 0.293604 0.750000 Bi\n0.459451 0.793604 0.750000 Bi\n0.573949 0.100577 0.524097 C\n0.926051 0.600577 0.975903 C\n0.426051 0.899423 0.024097 C\n0.073949 0.399423 0.475903 C\n0.426051 0.899423 0.475903 C\n0.073949 0.399423 0.024097 C\n0.573949 0.100577 0.975903 C\n0.926051 0.600577 0.524097 C\n0.652632 0.537855 0.250000 O\n0.847368 0.037855 0.250000 O\n0.347368 0.462145 0.750000 O\n0.152632 0.962145 0.750000 O\n0.614611 0.254261 0.454244 O\n0.885389 0.754261 0.045756 O\n0.385389 0.745739 0.954244 O\n0.114611 0.245739 0.545756 O\n0.385389 0.745739 0.545756 O\n0.114611 0.245739 0.954244 O\n0.614611 0.254261 0.045756 O\n0.885389 0.754261 0.454244 O\n0.637957 0.089711 0.628534 O\n0.862043 0.589711 0.871466 O\n0.362043 0.910289 0.128534 O\n0.137957 0.410289 0.371466 O\n0.362043 0.910289 0.371466 O\n0.137957 0.410289 0.128534 O\n0.637957 0.089711 0.871466 O\n0.862043 0.589711 0.628534 O\n",
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{
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"structure_string": "Ca6 Fe4 O14\n1.0\n5.433338 -0.000004 0.000016\n-0.000008 5.235522 -1.412524\n0.000028 -0.084833 10.098938\nCa Fe O\n6 4 14\ndirect\n0.710930 0.756865 0.999982 Ca\n0.210998 0.243130 0.000012 Ca\n0.785507 0.575825 0.627315 Ca\n0.285558 0.424152 0.372660 Ca\n0.785571 0.948384 0.372735 Ca\n0.285593 0.051618 0.627271 Ca\n0.750896 0.350357 0.198015 Fe\n0.250953 0.649764 0.802063 Fe\n0.250900 0.847688 0.198145 Fe\n0.750854 0.152239 0.801868 Fe\n0.735764 0.994807 0.604328 O\n0.235770 0.005139 0.395644 O\n0.235684 0.609705 0.604525 O\n0.735724 0.390301 0.395406 O\n0.035363 0.352953 0.776853 O\n0.535359 0.647052 0.223151 O\n0.534963 0.424470 0.776797 O\n0.034968 0.575540 0.223214 O\n0.964219 0.879810 0.832360 O\n0.464215 0.120174 0.167648 O\n0.766382 0.321496 0.000262 O\n0.266361 0.678524 0.999747 O\n0.963741 0.047949 0.167616 O\n0.463730 0.952058 0.832387 O\n",
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"elements": [
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"density": 3.984916548651509,
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"formula_full": "Ca6 Fe4 O14",
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},
{
"id": "mp-1194438",
"created_at": "2022-09-04T14:45:23.682618Z",
"structure_string": "Ti8 Co8 Ge14\n1.0\n0.000000 0.000000 5.090669\n-6.430826 6.430826 2.545334\n-6.430826 -6.430826 2.545334\nTi Co Ge\n8 8 14\ndirect\n0.136778 0.000000 0.726444 Ti\n0.863222 0.000000 0.273556 Ti\n0.863222 0.273556 0.000000 Ti\n0.136778 0.726444 0.000000 Ti\n0.500000 0.191852 0.808148 Ti\n0.500000 0.808148 0.191852 Ti\n0.308148 0.191852 0.191852 Ti\n0.691852 0.808148 0.808148 Ti\n0.400551 0.500000 0.198898 Co\n0.099449 0.500000 0.801102 Co\n0.099449 0.801102 0.500000 Co\n0.400551 0.198898 0.500000 Co\n0.599449 0.801102 0.500000 Co\n0.900551 0.198898 0.500000 Co\n0.900551 0.500000 0.198898 Co\n0.599449 0.500000 0.801102 Co\n0.297772 0.000000 0.404457 Ge\n0.702228 0.000000 0.595543 Ge\n0.702228 0.595543 0.000000 Ge\n0.297772 0.404457 0.000000 Ge\n0.000000 0.283848 0.716152 Ge\n0.000000 0.716152 0.283848 Ge\n0.716152 0.283848 0.283848 Ge\n0.283848 0.716152 0.716152 Ge\n0.500000 0.403172 0.596828 Ge\n0.500000 0.596828 0.403172 Ge\n0.096828 0.403172 0.403172 Ge\n0.903172 0.596828 0.596828 Ge\n0.750691 0.000000 0.000000 Ge\n0.249309 0.000000 0.000000 Ge\n",
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"volume": 421.05455826020017,
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"formula_full": "Ti8 Co8 Ge14",
"formula_reduced": "Ti4Co4Ge7",
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"energy": -200.10454965,
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},
{
"id": "mp-1014214",
"created_at": "2022-09-04T14:45:23.703621Z",
"structure_string": "C3 N1\n1.0\n3.318288 0.000000 0.000000\n0.000000 3.318288 0.000000\n0.000000 0.000000 3.318288\nC N\n3 1\ndirect\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.000000 0.000000 N\n",
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"spacegroup": 221
},
{
"id": "mp-1105808",
"created_at": "2022-09-04T14:45:23.792269Z",
"structure_string": "Er7 Ir1 I12\n1.0\n5.810238 -7.838157 0.000000\n5.810238 7.838157 0.000000\n-4.763632 0.000000 8.514892\nEr Ir I\n7 1 12\ndirect\n0.093294 0.023128 0.294139 Er\n0.294139 0.093294 0.023128 Er\n0.023128 0.294139 0.093294 Er\n0.906706 0.976872 0.705861 Er\n0.705861 0.906706 0.976872 Er\n0.976872 0.705861 0.906706 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Ir\n0.069710 0.674569 0.224611 I\n0.224611 0.069710 0.674569 I\n0.674569 0.224611 0.069710 I\n0.930290 0.325431 0.775389 I\n0.775389 0.930290 0.325431 I\n0.325431 0.775389 0.930290 I\n0.465440 0.163471 0.388861 I\n0.388861 0.465440 0.163471 I\n0.163471 0.388861 0.465440 I\n0.534560 0.836529 0.611139 I\n0.611139 0.534560 0.836529 I\n0.836529 0.611139 0.534560 I\n",
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"density": 6.178896113705262,
"density_atomic": 0.025787721746819352,
"volume": 775.5628898263102,
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"formula_full": "Er7 Ir1 I12",
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{
"id": "mp-2495",
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"structure_string": "Pr1 S1\n1.0\n0.000000 2.903828 2.903828\n2.903828 0.000000 2.903828\n2.903828 2.903828 0.000000\nPr S\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 S\n",
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"volume": 48.97141596454943,
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{
"id": "mp-867797",
"created_at": "2022-09-04T14:45:23.911253Z",
"structure_string": "Rb2 Tl6\n1.0\n4.168720 -7.220434 0.000000\n4.168720 7.220434 0.000000\n0.000000 0.000000 5.390341\nRb Tl\n2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.135441 0.270881 0.250000 Tl\n0.729119 0.864559 0.250000 Tl\n0.135441 0.864559 0.250000 Tl\n0.864559 0.729119 0.750000 Tl\n0.270881 0.135441 0.750000 Tl\n0.864559 0.135441 0.750000 Tl\n",
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{
"id": "mp-1226678",
"created_at": "2022-09-04T14:45:23.918015Z",
"structure_string": "Cs6 K2 Zr4 Si12 O40\n1.0\n7.466095 0.000000 0.000000\n0.000000 10.841530 0.000000\n0.000000 0.012060 13.550647\nCs K Zr Si O\n6 2 4 12 40\ndirect\n0.241905 0.683468 0.397214 Cs\n0.741905 0.316532 0.602786 Cs\n0.735316 0.168662 0.080378 Cs\n0.235316 0.831338 0.919622 Cs\n0.696633 0.040199 0.384199 Cs\n0.196633 0.959801 0.615801 Cs\n0.518731 0.497366 0.910876 K\n0.018731 0.502634 0.089124 K\n0.742495 0.692515 0.283115 Zr\n0.242495 0.307485 0.716885 Zr\n0.242778 0.192115 0.211303 Zr\n0.742778 0.807885 0.788697 Zr\n0.033684 0.905865 0.179074 Si\n0.533684 0.094135 0.820926 Si\n0.945870 0.402410 0.320197 Si\n0.445870 0.597590 0.679803 Si\n0.245162 0.300752 0.448519 Si\n0.745162 0.699248 0.551481 Si\n0.741625 0.795716 0.052334 Si\n0.241625 0.204284 0.947666 Si\n0.539472 0.401625 0.318455 Si\n0.039472 0.598375 0.681545 Si\n0.440293 0.900516 0.176211 Si\n0.940293 0.099484 0.823789 Si\n0.739946 0.732181 0.435584 O\n0.239946 0.267819 0.564416 O\n0.243076 0.241211 0.063013 O\n0.743076 0.758789 0.936987 O\n0.932288 0.547836 0.292530 O\n0.432288 0.452164 0.707470 O\n0.046011 0.052738 0.202410 O\n0.546011 0.947262 0.797590 O\n0.756197 0.677734 0.126569 O\n0.256197 0.322266 0.873431 O\n0.261020 0.183900 0.371559 O\n0.761020 0.816100 0.628441 O\n0.065276 0.383254 0.421722 O\n0.565276 0.616746 0.578278 O\n0.914451 0.888653 0.076188 O\n0.414451 0.111347 0.923812 O\n0.941700 0.827581 0.267799 O\n0.441700 0.172419 0.732201 O\n0.031847 0.322663 0.230208 O\n0.531847 0.677337 0.769792 O\n0.547357 0.548121 0.290407 O\n0.047357 0.451879 0.709593 O\n0.433044 0.048221 0.197463 O\n0.933044 0.951779 0.802537 O\n0.533644 0.822952 0.265305 O\n0.033644 0.177048 0.734695 O\n0.456241 0.318781 0.230152 O\n0.956241 0.681219 0.769848 O\n0.423704 0.386333 0.422363 O\n0.923704 0.613667 0.577637 O\n0.556229 0.875760 0.073571 O\n0.056229 0.124240 0.926429 O\n0.742046 0.349523 0.347096 O\n0.242046 0.650477 0.652904 O\n0.234856 0.849509 0.153159 O\n0.734856 0.150491 0.846841 O\n0.391940 0.532459 0.138148 O\n0.891940 0.467541 0.861852 O\n0.625160 0.991755 0.596218 O\n0.125160 0.008245 0.403782 O\n",
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"formula_full": "Cs6 K2 Zr4 Si12 O40",
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{
"id": "mp-1204215",
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"structure_string": "Cd1 H20 C2 S2 N6 O12\n1.0\n6.442671 0.100340 -0.648893\n-2.157753 6.099150 -0.041063\n0.180522 0.052222 10.179387\nCd H C S N O\n1 20 2 2 6 12\ndirect\n0.500000 0.500000 0.500000 Cd\n0.683819 0.946976 0.613593 H\n0.316181 0.053024 0.386407 H\n0.424094 0.890895 0.620517 H\n0.575906 0.109105 0.379483 H\n0.895112 0.417932 0.635145 H\n0.104888 0.582068 0.364855 H\n0.953606 0.679040 0.628856 H\n0.046394 0.320960 0.371144 H\n0.812285 0.180533 0.839272 H\n0.187715 0.819467 0.160728 H\n0.755118 0.038617 0.984310 H\n0.244882 0.961383 0.015690 H\n0.672745 0.447030 0.174565 H\n0.327255 0.552970 0.825435 H\n0.717336 0.194685 0.171756 H\n0.282664 0.805315 0.828244 H\n0.749158 0.533315 0.832588 H\n0.250842 0.466685 0.167412 H\n0.750344 0.657290 0.989440 H\n0.249656 0.342710 0.010560 H\n0.730535 0.339052 0.993302 C\n0.269465 0.660948 0.006698 C\n0.833613 0.855565 0.277848 S\n0.166387 0.144435 0.722152 S\n0.744304 0.164732 0.927496 N\n0.255696 0.835268 0.072504 N\n0.701781 0.325613 0.121866 N\n0.298219 0.674387 0.878134 N\n0.739996 0.523485 0.931862 N\n0.260004 0.476515 0.068138 N\n0.543002 0.828198 0.607788 O\n0.456998 0.171802 0.392212 O\n0.832559 0.539424 0.628024 O\n0.167441 0.460576 0.371976 O\n0.802465 0.867819 0.132564 O\n0.197535 0.132181 0.867436 O\n0.813496 0.055892 0.342658 O\n0.186504 0.944108 0.657342 O\n0.663038 0.655295 0.318390 O\n0.336962 0.344705 0.681610 O\n0.055566 0.837133 0.318131 O\n0.944434 0.162867 0.681869 O\n",
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"formula_full": "Cd1 H20 C2 S2 N6 O12",
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{
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{
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