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{
"id": "mp-777295",
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"structure_string": "Tm4 Cr4 O12\n1.0\n5.245547 0.000000 0.000000\n0.000000 5.566179 0.000000\n0.000000 0.000000 7.594008\nTm Cr O\n4 4 12\ndirect\n0.520702 0.569641 0.250000 Tm\n0.979298 0.069641 0.250000 Tm\n0.479298 0.430359 0.750000 Tm\n0.020702 0.930359 0.750000 Tm\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.378939 0.952227 0.250000 O\n0.121061 0.452227 0.250000 O\n0.621061 0.047773 0.750000 O\n0.878939 0.547773 0.750000 O\n0.810347 0.805259 0.061479 O\n0.689653 0.305259 0.438521 O\n0.189653 0.194741 0.561479 O\n0.310347 0.694741 0.938521 O\n0.189653 0.194741 0.938521 O\n0.310347 0.694741 0.561479 O\n0.810347 0.805259 0.438521 O\n0.689653 0.305259 0.061479 O\n",
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{
"id": "mp-559700",
"created_at": "2022-09-04T14:44:50.463990Z",
"structure_string": "Rb6 Mn6 O12\n1.0\n6.633112 0.017080 0.172103\n1.487620 7.565910 1.712715\n0.020483 0.005954 8.643617\nRb Mn O\n6 6 12\ndirect\n0.152920 0.109443 0.117891 Rb\n0.846621 0.891129 0.881540 Rb\n0.826609 0.872229 0.467339 Rb\n0.173780 0.127260 0.533409 Rb\n0.019034 0.458721 0.766686 Rb\n0.981087 0.541176 0.233198 Rb\n0.415070 0.677193 0.215253 Mn\n0.584343 0.324373 0.784713 Mn\n0.598777 0.327342 0.450214 Mn\n0.402031 0.670766 0.549508 Mn\n0.596091 0.324727 0.117317 Mn\n0.403755 0.675878 0.882863 Mn\n0.228318 0.777584 0.363483 O\n0.772015 0.222716 0.636615 O\n0.788456 0.236564 0.298269 O\n0.212216 0.762726 0.701395 O\n0.226452 0.769810 0.037240 O\n0.772569 0.230674 0.962742 O\n0.611596 0.617817 0.392508 O\n0.388489 0.381134 0.607387 O\n0.387391 0.380778 0.946381 O\n0.612027 0.620252 0.053966 O\n0.604394 0.627279 0.720882 O\n0.395961 0.372428 0.279203 O\n",
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"volume": 433.47267589117894,
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"formula_full": "Rb6 Mn6 O12",
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"spacegroup": 2
},
{
"id": "mp-29812",
"created_at": "2022-09-04T14:44:40.445399Z",
"structure_string": "Ba8 Co4 Cl24\n1.0\n8.189768 0.000000 0.000000\n0.000000 9.233401 0.000000\n0.000000 9.202001 12.919385\nBa Co Cl\n8 4 24\ndirect\n0.390495 0.066405 0.794985 Ba\n0.890495 0.933595 0.705015 Ba\n0.609505 0.933595 0.205015 Ba\n0.109505 0.066405 0.294985 Ba\n0.279887 0.473184 0.904486 Ba\n0.779887 0.526816 0.595514 Ba\n0.720113 0.526816 0.095514 Ba\n0.220113 0.473184 0.404486 Ba\n0.857089 0.200495 0.932252 Co\n0.357089 0.799505 0.567748 Co\n0.142911 0.799505 0.067748 Co\n0.642911 0.200495 0.432252 Co\n0.579206 0.213047 0.961280 Cl\n0.079206 0.786953 0.538720 Cl\n0.420794 0.786953 0.038720 Cl\n0.920794 0.213047 0.461280 Cl\n0.419517 0.495846 0.703052 Cl\n0.919517 0.504154 0.796948 Cl\n0.580483 0.504154 0.296948 Cl\n0.080483 0.495846 0.203052 Cl\n0.928359 0.250190 0.069926 Cl\n0.428359 0.749810 0.430074 Cl\n0.071641 0.749810 0.930074 Cl\n0.571641 0.250190 0.569926 Cl\n0.354328 0.127697 0.427292 Cl\n0.854328 0.872303 0.072708 Cl\n0.645672 0.872303 0.572708 Cl\n0.145672 0.127697 0.927292 Cl\n0.100982 0.286113 0.633582 Cl\n0.600982 0.713887 0.866418 Cl\n0.899018 0.713887 0.366418 Cl\n0.399018 0.286113 0.133582 Cl\n0.233311 0.859078 0.197206 Cl\n0.733311 0.140922 0.302794 Cl\n0.766689 0.140922 0.802794 Cl\n0.266689 0.859078 0.697206 Cl\n",
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"elements": [
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"volume": 976.9562976309015,
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"formula_full": "Ba8 Co4 Cl24",
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"energy": -169.85833552,
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"spacegroup": 14
},
{
"id": "mp-571336",
"created_at": "2022-09-04T14:44:55.543728Z",
"structure_string": "La8 Pb6\n1.0\n-4.962274 4.962274 4.962274\n4.962274 -4.962274 4.962274\n4.962274 4.962274 -4.962274\nLa Pb\n8 6\ndirect\n0.500000 0.000000 0.357427 La\n0.500000 0.000000 0.857427 La\n0.642573 0.642573 0.642573 La\n0.000000 0.357427 0.500000 La\n0.142573 0.142573 0.142573 La\n0.857427 0.500000 0.000000 La\n0.000000 0.857427 0.500000 La\n0.357427 0.500000 0.000000 La\n0.125000 0.750000 0.875000 Pb\n0.875000 0.125000 0.750000 Pb\n0.625000 0.375000 0.250000 Pb\n0.375000 0.250000 0.625000 Pb\n0.750000 0.875000 0.125000 Pb\n0.250000 0.625000 0.375000 Pb\n",
"nsites": 14,
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"elements": [
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"chemical_system": "La-Pb",
"density": 7.998990933622966,
"density_atomic": 0.028643482696585402,
"volume": 488.76738029027956,
"volume_molar": 21.02447116431795,
"formula_full": "La8 Pb6",
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"formula_anonymous": "A3B4",
"energy": -70.53458945,
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"updated_at": "2021-11-28T01:36:46.783000Z",
"spacegroup": 220
},
{
"id": "mp-619486",
"created_at": "2022-09-04T14:44:42.745360Z",
"structure_string": "Rb8 Hg4 C16 N16\n1.0\n16.100978 -4.584497 0.000000\n16.100978 4.584497 0.000000\n14.795616 0.000000 7.832551\nRb Hg C N\n8 4 16 16\ndirect\n0.686284 0.813716 0.250000 Rb\n0.750000 0.313716 0.186284 Rb\n0.186284 0.750000 0.313716 Rb\n0.500000 0.500000 0.500000 Rb\n0.813716 0.250000 0.686284 Rb\n0.313716 0.186284 0.750000 Rb\n0.000000 0.000000 0.000000 Rb\n0.250000 0.686284 0.813716 Rb\n0.812231 0.812231 0.812231 Hg\n0.312231 0.312231 0.312231 Hg\n0.687769 0.687769 0.687769 Hg\n0.187769 0.187769 0.187769 Hg\n0.858403 0.858403 0.858403 C\n0.141597 0.141597 0.141597 C\n0.711623 0.053358 0.626237 C\n0.373763 0.288377 0.946642 C\n0.446642 0.788377 0.873763 C\n0.641597 0.641597 0.641597 C\n0.211623 0.126237 0.553358 C\n0.126237 0.553358 0.211623 C\n0.553358 0.211623 0.126237 C\n0.626237 0.711623 0.053358 C\n0.873763 0.446642 0.788377 C\n0.788377 0.873763 0.446642 C\n0.358403 0.358403 0.358403 C\n0.946642 0.373763 0.288377 C\n0.288377 0.946642 0.373763 C\n0.053358 0.626237 0.711623 C\n0.650362 0.182086 0.533183 N\n0.182086 0.533183 0.650362 N\n0.033183 0.682086 0.150362 N\n0.849638 0.966817 0.317914 N\n0.116928 0.116928 0.116928 N\n0.616928 0.616928 0.616928 N\n0.966817 0.317914 0.849638 N\n0.533183 0.650362 0.182086 N\n0.466817 0.349638 0.817914 N\n0.383072 0.383072 0.383072 N\n0.150362 0.033183 0.682086 N\n0.317914 0.849638 0.966817 N\n0.682086 0.150362 0.033183 N\n0.349638 0.817914 0.466817 N\n0.817914 0.466817 0.349638 N\n0.883072 0.883072 0.883072 N\n",
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"elements": [
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"formula_full": "Rb8 Hg4 C16 N16",
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"spacegroup": 167
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{
"id": "mp-1102933",
"created_at": "2022-09-04T14:44:51.332309Z",
"structure_string": "U4 Ni4 Ge4\n1.0\n4.297325 0.000000 0.000000\n0.000000 6.844607 0.000000\n0.000000 0.000000 7.102326\nU Ni Ge\n4 4 4\ndirect\n0.250000 0.982510 0.799703 U\n0.250000 0.482510 0.700297 U\n0.750000 0.017490 0.200297 U\n0.750000 0.517490 0.299703 U\n0.250000 0.190848 0.421055 Ni\n0.250000 0.690848 0.078945 Ni\n0.750000 0.809152 0.578945 Ni\n0.750000 0.309152 0.921055 Ni\n0.250000 0.805045 0.407942 Ge\n0.250000 0.305045 0.092058 Ge\n0.750000 0.194955 0.592058 Ge\n0.750000 0.694955 0.907942 Ge\n",
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"formula_full": "U4 Ni4 Ge4",
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{
"id": "mp-1203760",
"created_at": "2022-09-04T14:44:42.808748Z",
"structure_string": "Si28 Tc16\n1.0\n5.770203 0.000000 0.000000\n0.000000 5.770203 0.000000\n0.000000 0.000000 18.178895\nSi Tc\n28 16\ndirect\n0.193688 0.150726 0.385616 Si\n0.806312 0.849274 0.385616 Si\n0.193688 0.849274 0.885616 Si\n0.806312 0.150726 0.885616 Si\n0.150726 0.806312 0.614384 Si\n0.849274 0.193688 0.614384 Si\n0.849274 0.806312 0.114384 Si\n0.150726 0.193688 0.114384 Si\n0.846970 0.328020 0.316527 Si\n0.153030 0.671980 0.316527 Si\n0.846970 0.671980 0.816527 Si\n0.153030 0.328020 0.816527 Si\n0.328020 0.153030 0.683473 Si\n0.671980 0.846970 0.683473 Si\n0.671980 0.153030 0.183473 Si\n0.328020 0.846970 0.183473 Si\n0.340175 0.340175 0.250000 Si\n0.659825 0.659825 0.250000 Si\n0.340175 0.659825 0.750000 Si\n0.659825 0.340175 0.750000 Si\n0.228640 0.348528 0.539639 Si\n0.771360 0.651472 0.539639 Si\n0.228640 0.651472 0.039639 Si\n0.771360 0.348528 0.039639 Si\n0.348528 0.771360 0.460361 Si\n0.651472 0.228640 0.460361 Si\n0.651472 0.771360 0.960361 Si\n0.348528 0.228640 0.960361 Si\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.435189 Tc\n0.000000 0.500000 0.935189 Tc\n0.500000 0.000000 0.564811 Tc\n0.500000 0.000000 0.064811 Tc\n0.500000 0.500000 0.369636 Tc\n0.500000 0.500000 0.869636 Tc\n0.500000 0.500000 0.630364 Tc\n0.500000 0.500000 0.130364 Tc\n0.500000 0.000000 0.307526 Tc\n0.500000 0.000000 0.807526 Tc\n0.000000 0.500000 0.692474 Tc\n0.000000 0.500000 0.192474 Tc\n0.000000 0.000000 0.250000 Tc\n0.000000 0.000000 0.750000 Tc\n",
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{
"id": "mp-651688",
"created_at": "2022-09-04T14:44:56.306597Z",
"structure_string": "Si8 Ag20 O26\n1.0\n8.021849 -0.030331 -1.206007\n-2.262556 8.334324 -3.673766\n0.035486 -0.066497 11.601432\nSi Ag O\n8 20 26\ndirect\n0.778862 0.420733 0.755427 Si\n0.221138 0.579267 0.244573 Si\n0.267957 0.919416 0.245023 Si\n0.557300 0.484444 0.250324 Si\n0.916658 0.023614 0.251322 Si\n0.732043 0.080584 0.754977 Si\n0.442700 0.515556 0.749676 Si\n0.083342 0.976386 0.748678 Si\n0.110754 0.593764 0.641639 Ag\n0.159128 0.409234 0.916636 Ag\n0.576630 0.124070 0.161011 Ag\n0.334066 0.371519 0.432728 Ag\n0.213822 0.171272 0.070146 Ag\n0.150827 0.731451 0.928603 Ag\n0.320200 0.078984 0.569513 Ag\n0.849173 0.268549 0.071397 Ag\n0.840872 0.590766 0.083364 Ag\n0.679800 0.921016 0.430487 Ag\n0.786178 0.828728 0.929854 Ag\n0.985994 0.818361 0.429050 Ag\n0.560932 0.731776 0.083988 Ag\n0.439068 0.268224 0.916012 Ag\n0.632934 0.237195 0.447991 Ag\n0.423370 0.875930 0.838989 Ag\n0.665934 0.628481 0.567272 Ag\n0.889246 0.406236 0.358361 Ag\n0.014006 0.181639 0.570950 Ag\n0.367066 0.762805 0.552009 Ag\n0.594735 0.976520 0.613225 O\n0.620050 0.432176 0.114449 O\n0.724550 0.581957 0.377074 O\n0.356353 0.893574 0.123414 O\n0.830669 0.259355 0.763454 O\n0.883858 0.579236 0.890203 O\n0.185833 0.968675 0.879321 O\n0.275450 0.418043 0.622926 O\n0.643647 0.106426 0.876586 O\n0.405265 0.023480 0.386775 O\n0.433326 0.611086 0.254897 O\n0.169331 0.740645 0.236546 O\n0.116142 0.420764 0.109797 O\n0.814167 0.031325 0.120679 O\n0.174641 0.566637 0.373137 O\n0.825359 0.433363 0.626863 O\n0.183421 0.138340 0.734652 O\n0.561738 0.676381 0.743884 O\n0.933561 0.190014 0.380387 O\n0.112868 0.008678 0.231758 O\n0.887132 0.991322 0.768242 O\n0.379950 0.567824 0.885551 O\n0.066439 0.809986 0.619613 O\n0.816579 0.861660 0.265348 O\n0.438262 0.323619 0.256116 O\n0.566674 0.388914 0.745103 O\n",
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"formula_full": "Si8 Ag20 O26",
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{
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"spacegroup": 99
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{
"id": "mp-22908",
"created_at": "2022-09-04T14:44:51.507279Z",
"structure_string": "Bi4 Cl12\n1.0\n6.788165 0.000000 0.000000\n0.000000 8.373192 0.000000\n0.000000 0.000000 8.815092\nBi Cl\n4 12\ndirect\n0.488260 0.544814 0.750000 Bi\n0.511740 0.455186 0.250000 Bi\n0.011740 0.044814 0.750000 Bi\n0.988260 0.955186 0.250000 Bi\n0.633254 0.336992 0.939521 Cl\n0.366746 0.663008 0.439521 Cl\n0.866746 0.836992 0.939521 Cl\n0.133254 0.163008 0.439521 Cl\n0.649637 0.070561 0.250000 Cl\n0.350363 0.929439 0.750000 Cl\n0.850363 0.570561 0.250000 Cl\n0.149637 0.429439 0.750000 Cl\n0.133254 0.163008 0.060479 Cl\n0.866746 0.836992 0.560479 Cl\n0.366746 0.663008 0.060479 Cl\n0.633254 0.336992 0.560479 Cl\n",
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"formula_full": "Bi4 Cl12",
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{
"id": "mp-695927",
"created_at": "2022-09-04T14:44:42.723583Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n3.359928 8.044385 0.000000\n-3.359928 8.044385 0.000000\n0.000000 2.241448 10.717818\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.437602 0.035738 0.807964 Ca\n0.964262 0.562398 0.692036 Ca\n0.562398 0.964262 0.192036 Ca\n0.035738 0.437602 0.307964 Ca\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.727121 0.172181 0.547900 H\n0.827819 0.272879 0.952100 H\n0.272879 0.827819 0.452100 H\n0.172181 0.727121 0.047900 H\n0.455131 0.681266 0.785861 H\n0.318734 0.544869 0.714139 H\n0.544869 0.318734 0.214139 H\n0.681266 0.455131 0.285861 H\n0.934398 0.839283 0.327467 H\n0.160717 0.065602 0.172533 H\n0.065602 0.160717 0.672533 H\n0.839283 0.934398 0.827467 H\n0.294494 0.801167 0.899391 H\n0.198833 0.705506 0.600609 H\n0.705506 0.198833 0.100609 H\n0.801167 0.294494 0.399391 H\n0.092817 0.787773 0.998205 H\n0.212227 0.907183 0.501795 H\n0.907183 0.212227 0.001795 H\n0.787773 0.092817 0.498205 H\n0.632794 0.367206 0.750000 Cl\n0.367206 0.632794 0.250000 Cl\n0.649768 0.874415 0.628769 O\n0.125585 0.350232 0.871231 O\n0.350232 0.125585 0.371231 O\n0.874415 0.649768 0.128769 O\n0.949349 0.734851 0.391252 O\n0.265149 0.050651 0.108748 O\n0.050651 0.265149 0.608748 O\n0.734851 0.949349 0.891252 O\n0.742097 0.794000 0.385758 O\n0.206000 0.257903 0.114242 O\n0.257903 0.206000 0.614242 O\n0.794000 0.742097 0.885758 O\n0.354329 0.824838 0.821814 O\n0.175162 0.645671 0.678186 O\n0.645671 0.175162 0.178186 O\n0.824838 0.354329 0.321814 O\n",
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"formula_full": "Ca4 Al2 H20 Cl2 O16",
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{
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"created_at": "2022-09-04T14:45:11.854228Z",
"structure_string": "La4 Fe4 As4 O4\n1.0\n4.144593 0.000011 0.000004\n0.000015 -4.153808 9.222775\n-0.000017 -8.241309 0.028513\nLa Fe As O\n4 4 4 4\ndirect\n0.749184 0.869564 0.690967 La\n0.750811 0.869515 0.190976 La\n0.249163 0.130458 0.309017 La\n0.250803 0.130490 0.809038 La\n0.759176 0.498588 0.123661 Fe\n0.259240 0.501412 0.876333 Fe\n0.740760 0.498731 0.623569 Fe\n0.240802 0.501279 0.376450 Fe\n0.750828 0.328273 0.956193 As\n0.749244 0.328151 0.456309 As\n0.250829 0.671690 0.043799 As\n0.249205 0.671851 0.543681 As\n0.749504 0.000264 0.374722 O\n0.750473 0.000261 0.874746 O\n0.250471 0.999723 0.125267 O\n0.249508 0.999750 0.625272 O\n",
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"density": 6.032724826219582,
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"volume": 314.530266049157,
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]
}