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{
"id": "mp-772403",
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{
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"structure_string": "Ca6 Si6 H2 O19\n1.0\n7.093829 0.000000 0.000000\n-0.010791 7.416236 0.000000\n-0.014962 -1.841768 8.611977\nCa Si H O\n6 6 2 19\ndirect\n0.655832 0.837852 0.866078 Ca\n0.344168 0.162148 0.133922 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.652517 0.343731 0.856425 Ca\n0.347483 0.656269 0.143575 Ca\n0.943387 0.045083 0.681530 Si\n0.056613 0.954917 0.318470 Si\n0.226481 0.364645 0.789494 Si\n0.773519 0.635355 0.210506 Si\n0.228680 0.781819 0.789924 Si\n0.771320 0.218181 0.210076 Si\n0.858683 0.550128 0.685010 H\n0.141317 0.449872 0.314990 H\n0.722854 0.553773 0.700109 O\n0.277146 0.446227 0.299891 O\n0.718402 0.048781 0.701867 O\n0.281598 0.951219 0.298133 O\n0.330153 0.859494 0.957643 O\n0.669847 0.140506 0.042357 O\n0.325836 0.368419 0.957428 O\n0.674164 0.631581 0.042572 O\n0.024876 0.247227 0.768889 O\n0.975124 0.752773 0.231111 O\n0.027332 0.890771 0.772157 O\n0.972668 0.109229 0.227843 O\n0.378665 0.787184 0.652369 O\n0.621335 0.212816 0.347631 O\n0.380461 0.291640 0.654553 O\n0.619539 0.708360 0.345447 O\n0.144653 0.572025 0.784311 O\n0.855347 0.427975 0.215689 O\n0.000000 0.000000 0.500000 O\n",
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"elements": [
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"formula_full": "Ca6 Si6 H2 O19",
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{
"id": "mp-1187293",
"created_at": "2022-09-04T14:44:50.381304Z",
"structure_string": "Tb1 Mg16 Al12\n1.0\n-5.276764 5.276764 5.276764\n5.276764 -5.276764 5.276764\n5.276764 5.276764 -5.276764\nTb Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.283775 0.602935 0.602935 Mg\n0.641521 0.000000 0.000000 Mg\n0.358479 0.358479 0.358479 Mg\n0.716225 0.319160 0.319160 Mg\n0.000000 0.680840 0.397065 Mg\n0.602935 0.602935 0.283775 Mg\n0.397065 0.000000 0.680840 Mg\n0.000000 0.000000 0.641521 Mg\n0.680840 0.397065 0.000000 Mg\n0.319160 0.716225 0.319160 Mg\n0.680840 0.000000 0.397065 Mg\n0.319160 0.319160 0.716225 Mg\n0.000000 0.641521 0.000000 Mg\n0.602935 0.283775 0.602935 Mg\n0.397065 0.680840 0.000000 Mg\n0.000000 0.397065 0.680840 Mg\n0.817860 0.631445 0.631445 Al\n0.182140 0.813585 0.813585 Al\n0.000000 0.368555 0.186415 Al\n0.368555 0.186415 0.000000 Al\n0.631445 0.817860 0.631445 Al\n0.186415 0.368555 0.000000 Al\n0.813585 0.182140 0.813585 Al\n0.813585 0.813585 0.182140 Al\n0.186415 0.000000 0.368555 Al\n0.631445 0.631445 0.817860 Al\n0.368555 0.000000 0.186415 Al\n0.000000 0.186415 0.368555 Al\n",
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"elements": [
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"chemical_system": "Al-Mg-Tb",
"density": 2.4626077903892547,
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"volume": 587.7098973223129,
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"formula_full": "Tb1 Mg16 Al12",
"formula_reduced": "Tb(Mg4Al3)4",
"formula_anonymous": "AB12C16",
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{
"id": "mp-1070735",
"created_at": "2022-09-04T14:44:50.497202Z",
"structure_string": "K1 Fe2 Se2\n1.0\n-1.891779 1.891779 7.453237\n1.891779 -1.891779 7.453237\n1.891779 1.891779 -7.453237\nK Fe Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.641183 0.641183 0.000000 Se\n0.358817 0.358817 0.000000 Se\n",
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"density": 4.804538531009527,
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"volume": 106.69540665041993,
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"formula_full": "K1 Fe2 Se2",
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"spacegroup": 139
},
{
"id": "mp-1094652",
"created_at": "2022-09-04T14:44:50.769503Z",
"structure_string": "Mg6 Ga2\n1.0\n3.100783 -5.370713 0.000000\n3.100783 5.370713 0.000000\n0.000000 0.000000 4.951982\nMg Ga\n6 2\ndirect\n0.662119 0.831060 0.750000 Mg\n0.168940 0.337881 0.750000 Mg\n0.168940 0.831060 0.750000 Mg\n0.831060 0.662119 0.250000 Mg\n0.831060 0.168940 0.250000 Mg\n0.337881 0.168940 0.250000 Mg\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n",
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"formula_full": "Mg6 Ga2",
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{
"id": "mp-1638658",
"created_at": "2022-09-04T14:44:50.799469Z",
"structure_string": "Co8 O12 F4\n1.0\n4.444382 -0.140735 -0.000018\n-0.140774 4.444363 0.000015\n-0.000037 0.000032 12.025569\nCo O F\n8 12 4\ndirect\n0.535937 0.464058 0.373163 Co\n0.464161 0.535842 0.873138 Co\n0.993208 0.006793 0.000300 Co\n0.006855 0.993143 0.500297 Co\n0.996938 0.003061 0.251382 Co\n0.003133 0.996870 0.751381 Co\n0.526434 0.473567 0.124624 Co\n0.473554 0.526445 0.624622 Co\n0.196144 0.803853 0.623749 O\n0.180123 0.819870 0.879945 O\n0.803808 0.196194 0.123746 O\n0.819979 0.180030 0.379992 O\n0.299711 0.292664 0.003842 O\n0.292625 0.299749 0.503854 O\n0.707334 0.700293 0.003842 O\n0.700248 0.707378 0.503854 O\n0.319855 0.285999 0.244790 O\n0.285946 0.319896 0.744770 O\n0.714000 0.680148 0.244790 O\n0.680099 0.714058 0.744769 O\n0.223731 0.776268 0.125824 F\n0.218147 0.781849 0.373769 F\n0.776128 0.223874 0.625797 F\n0.781902 0.218099 0.873757 F\n",
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"elements": [
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],
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"density": 5.174499510539855,
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"formula_full": "Co8 O12 F4",
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"spacegroup": 36
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{
"id": "mp-1208692",
"created_at": "2022-09-04T14:44:50.181538Z",
"structure_string": "Yb8 B16 Ru16\n1.0\n7.782264 -0.000158 0.000063\n-0.000158 7.781237 0.000070\n-3.890964 -3.890441 10.863103\nYb B Ru\n8 16 16\ndirect\n0.125022 0.375026 0.250045 Yb\n0.124986 0.874984 0.249974 Yb\n0.124996 0.874983 0.749981 Yb\n0.625003 0.375005 0.250003 Yb\n0.624996 0.874994 0.750004 Yb\n0.624996 0.874991 0.249989 Yb\n0.624993 0.375006 0.749997 Yb\n0.125008 0.375009 0.750005 Yb\n0.539686 0.539672 0.581317 B\n0.041610 0.041668 0.581357 B\n0.291665 0.289713 0.081311 B\n0.210349 0.208344 0.918670 B\n0.710231 0.210314 0.918671 B\n0.789668 0.791645 0.081322 B\n0.708369 0.710350 0.918696 B\n0.208408 0.708347 0.918696 B\n0.458326 0.458392 0.418655 B\n0.958350 0.460325 0.418678 B\n0.960317 0.960261 0.418677 B\n0.460331 0.958346 0.418656 B\n0.039724 0.541661 0.581317 B\n0.541662 0.039681 0.581356 B\n0.289667 0.789686 0.081311 B\n0.791642 0.291596 0.081323 B\n0.485521 0.234863 0.471938 Ru\n0.986494 0.237126 0.471924 Ru\n0.487148 0.235512 0.971937 Ru\n0.264500 0.012886 0.028095 Ru\n0.764482 0.515112 0.028068 Ru\n0.484892 0.736464 0.971907 Ru\n0.763536 0.015118 0.028083 Ru\n0.263504 0.512849 0.028071 Ru\n0.262870 0.513504 0.528075 Ru\n0.762866 0.514510 0.528099 Ru\n0.265122 0.014472 0.528040 Ru\n0.765086 0.013514 0.528052 Ru\n0.985491 0.737135 0.471902 Ru\n0.486476 0.734907 0.471925 Ru\n0.984861 0.735516 0.971912 Ru\n0.987147 0.236512 0.971961 Ru\n",
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"volume": 657.8261874393103,
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"formula_full": "Yb8 B16 Ru16",
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},
{
"id": "mp-1207046",
"created_at": "2022-09-04T14:44:50.291059Z",
"structure_string": "U2 Sb1 Se2\n1.0\n2.851475 0.000000 0.000000\n0.000000 2.851475 0.000000\n0.000000 0.000000 16.975940\nU Sb Se\n2 1 2\ndirect\n0.500000 0.500000 0.191025 U\n0.500000 0.500000 0.808975 U\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.643460 Se\n0.500000 0.500000 0.356540 Se\n",
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"volume": 138.02983479882948,
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"formula_full": "U2 Sb1 Se2",
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{
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"structure_string": "Cd1 C12 S4 N6\n1.0\n6.681578 0.000000 0.000000\n-3.131036 12.787486 0.000000\n-0.797455 -0.718838 5.844463\nCd C S N\n1 12 4 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.388236 0.696940 0.447456 C\n0.611764 0.303060 0.552544 C\n0.367868 0.744372 0.713688 C\n0.632132 0.255628 0.286312 C\n0.290650 0.629345 0.657480 C\n0.709350 0.370655 0.342520 C\n0.336896 0.790629 0.514326 C\n0.663104 0.209371 0.485674 C\n0.734090 0.969604 0.453605 C\n0.265910 0.030396 0.546395 C\n0.880074 0.723046 0.952171 C\n0.119926 0.276954 0.047829 C\n0.636767 0.939081 0.182300 S\n0.363233 0.060919 0.817700 S\n0.781132 0.598349 0.954197 S\n0.218868 0.401651 0.045803 S\n0.379562 0.596413 0.472422 N\n0.620438 0.403587 0.527578 N\n0.799381 0.990225 0.650929 N\n0.200619 0.009775 0.349071 N\n0.955461 0.814046 0.946638 N\n0.044539 0.185954 0.053362 N\n",
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{
"id": "mp-1223077",
"created_at": "2022-09-04T14:44:50.366198Z",
"structure_string": "La4 Fe1 Ni2 O10\n1.0\n-1.952427 1.952427 14.169343\n1.952427 -1.952427 14.169343\n1.952427 1.952427 -14.169343\nLa Fe Ni O\n4 1 2 10\ndirect\n0.302527 0.302527 0.000000 La\n0.700962 0.700962 0.000000 La\n0.431373 0.431373 0.000000 La\n0.561195 0.561195 0.000000 La\n0.138417 0.138417 0.000000 Fe\n0.859688 0.859688 0.000000 Ni\n0.999304 0.999304 0.000000 Ni\n0.217115 0.217115 0.000000 O\n0.782273 0.782273 0.000000 O\n0.142404 0.642404 0.500000 O\n0.359643 0.859643 0.500000 O\n0.859643 0.359643 0.500000 O\n0.642404 0.142404 0.500000 O\n0.070218 0.070218 0.000000 O\n0.930699 0.930699 0.000000 O\n0.001067 0.501067 0.500000 O\n0.501067 0.001067 0.500000 O\n",
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"formula_full": "La4 Fe1 Ni2 O10",
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