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{
"id": "mp-24375",
"created_at": "2022-09-04T14:46:59.393618Z",
"structure_string": "Tl2 H8 N2 Cl8\n1.0\n-3.601361 3.601361 7.975714\n3.601361 -3.601361 7.975714\n3.601361 3.601361 -7.975714\nTl H N Cl\n2 8 2 8\ndirect\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.567832 0.424791 0.917391 H\n0.400441 0.817832 0.643041 H\n0.174791 0.757399 0.356959 H\n0.507399 0.650441 0.082609 H\n0.182168 0.825209 0.582609 H\n0.349559 0.432168 0.856959 H\n0.575209 0.492601 0.143041 H\n0.242601 0.599559 0.417391 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n0.508968 0.405197 0.586647 Cl\n0.241032 0.844803 0.913353 Cl\n0.931451 0.327679 0.086647 Cl\n0.077679 0.491032 0.896228 Cl\n0.155197 0.068549 0.396228 Cl\n0.672321 0.758968 0.603772 Cl\n0.818549 0.922321 0.413353 Cl\n0.594803 0.181451 0.103772 Cl\n",
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{
"id": "mp-771142",
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"structure_string": "Na4 Mn2 B2 S2 O14\n1.0\n7.064865 0.000000 0.000000\n0.000000 5.304076 0.000000\n0.000000 0.320269 9.027289\nNa Mn B S O\n4 2 2 2 14\ndirect\n0.495528 0.762404 0.792937 Na\n0.004472 0.762404 0.792937 Na\n0.504472 0.237596 0.207063 Na\n0.995528 0.237596 0.207063 Na\n0.250000 0.225260 0.656047 Mn\n0.750000 0.774740 0.343953 Mn\n0.250000 0.273828 0.922518 B\n0.750000 0.726172 0.077482 B\n0.750000 0.272192 0.573467 S\n0.250000 0.727808 0.426533 S\n0.750000 0.700737 0.933437 O\n0.250000 0.044297 0.847017 O\n0.250000 0.469969 0.810827 O\n0.921826 0.206496 0.659531 O\n0.578174 0.206496 0.659531 O\n0.250000 0.862103 0.570406 O\n0.750000 0.552944 0.536352 O\n0.250000 0.447056 0.463648 O\n0.750000 0.137897 0.429594 O\n0.421826 0.793504 0.340469 O\n0.078174 0.793504 0.340469 O\n0.750000 0.530031 0.189173 O\n0.750000 0.955703 0.152983 O\n0.250000 0.299263 0.066563 O\n",
"nsites": 24,
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"volume": 338.2758172675601,
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"formula_full": "Na4 Mn2 B2 S2 O14",
"formula_reduced": "Na2MnBSO7",
"formula_anonymous": "ABCD2E7",
"energy": -167.52404464,
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"spacegroup": 11
},
{
"id": "mp-1219337",
"created_at": "2022-09-04T14:46:59.396999Z",
"structure_string": "Sm4 Cu1 Sn8\n1.0\n0.000000 0.000000 4.428120\n4.468337 0.000000 0.000000\n0.000000 17.435157 0.000000\nSm Cu Sn\n4 1 8\ndirect\n0.250000 0.000000 0.095543 Sm\n0.250000 0.500000 0.605954 Sm\n0.750000 0.500000 0.395823 Sm\n0.750000 0.000000 0.897437 Sm\n0.250000 0.000000 0.318707 Cu\n0.250000 0.500000 0.236447 Sn\n0.250000 0.000000 0.747648 Sn\n0.750000 0.000000 0.236264 Sn\n0.750000 0.500000 0.755323 Sn\n0.250000 0.000000 0.463331 Sn\n0.250000 0.500000 0.936663 Sn\n0.750000 0.500000 0.053336 Sn\n0.750000 0.000000 0.574523 Sn\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cu-Sm-Sn",
"density": 7.772140339137927,
"density_atomic": 0.03768358291338194,
"volume": 344.9778124835239,
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"formula_full": "Sm4 Cu1 Sn8",
"formula_reduced": "Sm4CuSn8",
"formula_anonymous": "AB4C8",
"energy": -62.56587438,
"energy_per_atom": -4.812759567692307,
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"updated_at": "2021-11-28T01:37:48.230000Z",
"spacegroup": 25
},
{
"id": "mp-22858",
"created_at": "2022-09-04T14:46:59.398519Z",
"structure_string": "Tl2 I2\n1.0\n2.370204 -6.679171 0.000000\n2.370204 6.679171 0.000000\n0.000000 0.000000 5.307803\nTl I\n2 2\ndirect\n0.386013 0.613987 0.750000 Tl\n0.613987 0.386013 0.250000 Tl\n0.132584 0.867416 0.750000 I\n0.867416 0.132584 0.250000 I\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "I-Tl",
"density": 6.5468353130527115,
"density_atomic": 0.023801641576667237,
"volume": 168.05563545336312,
"volume_molar": 25.301367305284977,
"formula_full": "Tl2 I2",
"formula_reduced": "TlI",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:37:48.565000Z",
"spacegroup": 63
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{
"id": "mp-18466",
"created_at": "2022-09-04T14:46:59.400462Z",
"structure_string": "Nd8 Si4 Se4 O16\n1.0\n6.251209 0.000000 0.000000\n0.000000 7.239590 0.000000\n0.000000 0.000000 11.128605\nNd Si Se O\n8 4 4 16\ndirect\n0.609479 0.250000 0.500000 Nd\n0.609479 0.250000 0.000000 Nd\n0.390521 0.750000 0.500000 Nd\n0.390521 0.750000 0.000000 Nd\n0.869393 0.534708 0.750000 Nd\n0.869393 0.965292 0.250000 Nd\n0.130607 0.034708 0.750000 Nd\n0.130607 0.465292 0.250000 Nd\n0.114280 0.250000 0.500000 Si\n0.885720 0.750000 0.500000 Si\n0.885720 0.750000 0.000000 Si\n0.114280 0.250000 0.000000 Si\n0.573382 0.883517 0.750000 Se\n0.573382 0.616483 0.250000 Se\n0.426618 0.383517 0.750000 Se\n0.426618 0.116483 0.250000 Se\n0.271969 0.425422 0.032185 O\n0.271969 0.074578 0.967815 O\n0.728031 0.925422 0.467815 O\n0.728031 0.574578 0.532185 O\n0.728031 0.574578 0.967815 O\n0.728031 0.925422 0.032185 O\n0.271969 0.074578 0.532185 O\n0.271969 0.425422 0.467815 O\n0.047144 0.734456 0.117656 O\n0.047144 0.734456 0.382344 O\n0.952856 0.234456 0.382344 O\n0.952856 0.265544 0.617656 O\n0.952856 0.265544 0.882344 O\n0.952856 0.234456 0.117656 O\n0.047144 0.765544 0.617656 O\n0.047144 0.765544 0.882344 O\n",
"nsites": 32,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Nd-O-Se-Si",
"density": 6.060402920410363,
"density_atomic": 0.06353766637334551,
"volume": 503.6382641434911,
"volume_molar": 9.478064121231764,
"formula_full": "Nd8 Si4 Se4 O16",
"formula_reduced": "Nd2SiSeO4",
"formula_anonymous": "ABC2D4",
"energy": -261.17782265,
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"updated_at": "2021-11-28T01:37:50.933000Z",
"spacegroup": 57
},
{
"id": "mp-17805",
"created_at": "2022-09-04T14:46:59.402822Z",
"structure_string": "Ba8 Sn4 Se12 F8\n1.0\n6.491126 0.000000 0.000000\n0.000000 6.568065 0.000000\n0.000000 0.000000 20.118795\nBa Sn Se F\n8 4 12 8\ndirect\n0.245704 0.495326 0.427145 Ba\n0.745704 0.004674 0.072855 Ba\n0.254296 0.995326 0.572855 Ba\n0.754296 0.504674 0.927145 Ba\n0.754296 0.504674 0.572855 Ba\n0.254296 0.995326 0.927145 Ba\n0.745704 0.004674 0.427145 Ba\n0.245704 0.495326 0.072855 Ba\n0.145299 0.590637 0.750000 Sn\n0.645299 0.909363 0.750000 Sn\n0.354701 0.090637 0.250000 Sn\n0.854701 0.409363 0.250000 Sn\n0.742204 0.514100 0.135236 Se\n0.746460 0.523066 0.750000 Se\n0.753540 0.023066 0.250000 Se\n0.253540 0.476934 0.250000 Se\n0.242204 0.985900 0.364764 Se\n0.757796 0.014100 0.864764 Se\n0.257796 0.485900 0.635236 Se\n0.257796 0.485900 0.864764 Se\n0.742204 0.514100 0.364764 Se\n0.242204 0.985900 0.135236 Se\n0.246460 0.976934 0.750000 Se\n0.757796 0.014100 0.635236 Se\n0.498505 0.253842 0.998724 F\n0.998505 0.246158 0.501276 F\n0.501495 0.746158 0.498724 F\n0.498505 0.253842 0.501276 F\n0.998505 0.246158 0.998724 F\n0.001495 0.753842 0.498724 F\n0.501495 0.746158 0.001276 F\n0.001495 0.753842 0.001276 F\n",
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"elements": [
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"Se",
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],
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"density": 5.174669705964397,
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"volume": 857.7474721870659,
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"formula_full": "Ba8 Sn4 Se12 F8",
"formula_reduced": "Ba2SnSe3F2",
"formula_anonymous": "AB2C2D3",
"energy": -166.29091512999997,
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"spacegroup": 62
},
{
"id": "mp-1094327",
"created_at": "2022-09-04T14:46:59.404989Z",
"structure_string": "Sr3 Mg3\n1.0\n2.086391 -3.613735 0.000000\n2.086391 3.613735 0.000000\n0.000000 0.000000 16.008788\nSr Mg\n3 3\ndirect\n0.000000 0.000000 0.982611 Sr\n0.666667 0.333333 0.532245 Sr\n0.000000 0.000000 0.317265 Sr\n0.666667 0.333333 0.817711 Mg\n0.000000 0.000000 0.699301 Mg\n0.666667 0.333333 0.150868 Mg\n",
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"volume": 241.40177090995442,
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"spacegroup": 156
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{
"id": "mp-31386",
"created_at": "2022-09-04T14:46:59.409829Z",
"structure_string": "Ho4 Ga4 Pd4\n1.0\n4.485894 0.000000 0.000000\n0.000000 6.902395 0.000000\n0.000000 0.000000 7.639618\nHo Ga Pd\n4 4 4\ndirect\n0.250000 0.015505 0.799241 Ho\n0.250000 0.515505 0.700759 Ho\n0.750000 0.984495 0.200759 Ho\n0.750000 0.484495 0.299241 Ho\n0.250000 0.182823 0.421541 Ga\n0.250000 0.682823 0.078459 Ga\n0.750000 0.817177 0.578459 Ga\n0.750000 0.317177 0.921541 Ga\n0.250000 0.784954 0.407543 Pd\n0.250000 0.284954 0.092457 Pd\n0.750000 0.215046 0.592457 Pd\n0.750000 0.715046 0.907543 Pd\n",
"nsites": 12,
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"volume": 236.54864207172844,
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"formula_full": "Ho4 Ga4 Pd4",
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"spacegroup": 62
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{
"id": "mp-1019786",
"created_at": "2022-09-04T14:46:59.413984Z",
"structure_string": "K12 Zn4 B20 O40\n1.0\n19.489013 0.000000 0.000000\n0.000000 7.771674 0.000000\n0.000000 4.268390 6.979461\nK Zn B O\n12 4 20 40\ndirect\n0.579116 0.337770 0.013077 K\n0.920884 0.337770 0.513077 K\n0.420884 0.662230 0.986923 K\n0.079116 0.662230 0.486923 K\n0.562661 0.319979 0.469849 K\n0.937339 0.319979 0.969849 K\n0.437339 0.680021 0.530151 K\n0.062661 0.680021 0.030151 K\n0.753709 0.758936 0.777128 K\n0.746291 0.758936 0.277128 K\n0.246291 0.241064 0.222872 K\n0.253709 0.241064 0.722872 K\n0.606996 0.827193 0.494954 Zn\n0.893004 0.827193 0.994954 Zn\n0.393004 0.172807 0.505046 Zn\n0.106996 0.172807 0.005046 Zn\n0.578719 0.825824 0.144115 B\n0.921281 0.825824 0.644115 B\n0.421281 0.174176 0.855885 B\n0.078719 0.174176 0.355885 B\n0.661483 0.053438 0.874879 B\n0.838517 0.053438 0.374879 B\n0.338517 0.946562 0.125121 B\n0.161483 0.946562 0.625121 B\n0.712171 0.157988 0.327796 B\n0.787829 0.157988 0.827796 B\n0.287829 0.842012 0.672204 B\n0.212171 0.842012 0.172204 B\n0.577529 0.824470 0.840405 B\n0.922471 0.824470 0.340405 B\n0.422471 0.175530 0.159595 B\n0.077529 0.175530 0.659595 B\n0.696707 0.420948 0.694811 B\n0.803293 0.420948 0.194811 B\n0.303293 0.579052 0.305189 B\n0.196707 0.579052 0.805189 B\n0.644876 0.108834 0.353544 O\n0.855124 0.108834 0.853544 O\n0.355124 0.891166 0.646456 O\n0.144876 0.891166 0.146456 O\n0.555509 0.752985 0.324493 O\n0.944491 0.752985 0.824493 O\n0.444491 0.247015 0.675507 O\n0.055509 0.247015 0.175507 O\n0.680270 0.616970 0.606688 O\n0.819730 0.616970 0.106688 O\n0.319730 0.383030 0.393312 O\n0.180270 0.383030 0.893312 O\n0.869975 0.969247 0.566324 O\n0.630025 0.969247 0.066324 O\n0.130025 0.030753 0.433676 O\n0.369975 0.030753 0.933676 O\n0.549552 0.758676 0.730755 O\n0.950448 0.758676 0.230755 O\n0.450448 0.241324 0.269245 O\n0.049552 0.241324 0.769245 O\n0.732568 0.364791 0.223202 O\n0.767432 0.364791 0.723202 O\n0.267432 0.635209 0.776798 O\n0.232568 0.635209 0.276798 O\n0.646857 0.272185 0.760635 O\n0.853143 0.272185 0.260635 O\n0.353143 0.727815 0.239365 O\n0.146857 0.727815 0.739365 O\n0.735990 0.015057 0.897941 O\n0.764010 0.015057 0.397941 O\n0.264010 0.984943 0.102059 O\n0.235990 0.984943 0.602059 O\n0.447856 0.249669 0.969923 O\n0.052144 0.249669 0.469923 O\n0.552144 0.750331 0.030077 O\n0.947856 0.750331 0.530077 O\n0.631879 0.957193 0.776153 O\n0.868121 0.957193 0.276153 O\n0.368121 0.042807 0.223847 O\n0.131879 0.042807 0.723847 O\n",
"nsites": 76,
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"volume": 1057.1249060562006,
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"formula_full": "K12 Zn4 B20 O40",
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"energy": -551.38540962,
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},
{
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"structure_string": "Nd4 H4 S12 O44\n1.0\n10.720690 0.000000 0.000000\n0.000000 8.681118 0.000000\n0.000000 7.109372 9.656690\nNd H S O\n4 4 12 44\ndirect\n0.172318 0.241619 0.773536 Nd\n0.672318 0.758381 0.726464 Nd\n0.327682 0.241619 0.273536 Nd\n0.827682 0.758381 0.226464 Nd\n0.423190 0.734561 0.329099 H\n0.923190 0.265439 0.170901 H\n0.076810 0.734561 0.829099 H\n0.576810 0.265439 0.670901 H\n0.689763 0.232376 0.916494 S\n0.440128 0.353868 0.923785 S\n0.940128 0.646132 0.576215 S\n0.560846 0.848155 0.392137 S\n0.060846 0.151845 0.107863 S\n0.189763 0.767624 0.583506 S\n0.810237 0.232376 0.416494 S\n0.939154 0.848155 0.892137 S\n0.439154 0.151845 0.607863 S\n0.059872 0.353868 0.423785 S\n0.559872 0.646132 0.076215 S\n0.310237 0.767624 0.083506 S\n0.651182 0.189154 0.821957 O\n0.368219 0.255876 0.880121 O\n0.098190 0.224672 0.967301 O\n0.985906 0.459405 0.691468 O\n0.882018 0.647670 0.466118 O\n0.463030 0.697035 0.417584 O\n0.236350 0.572768 0.650251 O\n0.664089 0.851016 0.311173 O\n0.000585 0.963646 0.183386 O\n0.769577 0.090843 0.029122 O\n0.736350 0.427232 0.849749 O\n0.063498 0.782638 0.496284 O\n0.485906 0.540595 0.808532 O\n0.598190 0.775328 0.532699 O\n0.563498 0.217362 0.003716 O\n0.868219 0.744124 0.619879 O\n0.269577 0.909157 0.470878 O\n0.500585 0.036354 0.316614 O\n0.164089 0.148984 0.188827 O\n0.151182 0.810846 0.678043 O\n0.963030 0.302965 0.082416 O\n0.382018 0.352330 0.033882 O\n0.617982 0.647670 0.966118 O\n0.036970 0.697035 0.917584 O\n0.848818 0.189154 0.321957 O\n0.835911 0.851016 0.811173 O\n0.499415 0.963646 0.683386 O\n0.730423 0.090843 0.529122 O\n0.131781 0.255876 0.380121 O\n0.436502 0.782638 0.996284 O\n0.401810 0.224672 0.467301 O\n0.514094 0.459405 0.191468 O\n0.936502 0.217362 0.503716 O\n0.263650 0.572768 0.150251 O\n0.230423 0.909157 0.970878 O\n0.999415 0.036354 0.816614 O\n0.335911 0.148984 0.688827 O\n0.763650 0.427232 0.349749 O\n0.536970 0.302965 0.582416 O\n0.117982 0.352330 0.533882 O\n0.014094 0.540595 0.308532 O\n0.901810 0.775328 0.032699 O\n0.631781 0.744124 0.119879 O\n0.348818 0.810846 0.178043 O\n",
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"updated_at": "2021-11-28T01:37:45.331000Z",
"spacegroup": 14
},
{
"id": "mp-1187667",
"created_at": "2022-09-04T14:46:59.421909Z",
"structure_string": "Yb1 Eu1 Au2\n1.0\n0.000000 3.682026 3.682026\n3.682026 0.000000 3.682026\n3.682026 3.682026 0.000000\nYb Eu Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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],
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"density": 11.957749951119093,
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"formula_full": "Yb1 Eu1 Au2",
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"updated_at": "2021-11-28T01:37:44.885000Z",
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},
{
"id": "mp-1205290",
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"structure_string": "Zn216 Ru36\n1.0\n15.625550 0.000000 0.000000\n0.000000 15.625550 0.000000\n0.000000 0.000000 15.625550\nZn Ru\n216 36\ndirect\n0.113881 0.452543 0.474951 Zn\n0.386119 0.547457 0.974951 Zn\n0.886119 0.952543 0.025049 Zn\n0.613881 0.047457 0.525049 Zn\n0.452543 0.474951 0.113881 Zn\n0.547457 0.974951 0.386119 Zn\n0.952543 0.025049 0.886119 Zn\n0.047457 0.525049 0.613881 Zn\n0.474951 0.113881 0.452543 Zn\n0.974951 0.386119 0.547457 Zn\n0.025049 0.886119 0.952543 Zn\n0.525049 0.613881 0.047457 Zn\n0.636119 0.275049 0.297457 Zn\n0.363881 0.775049 0.202543 Zn\n0.863881 0.724951 0.797457 Zn\n0.136119 0.224951 0.702543 Zn\n0.297457 0.636119 0.275049 Zn\n0.202543 0.363881 0.775049 Zn\n0.797457 0.863881 0.724951 Zn\n0.702543 0.136119 0.224951 Zn\n0.275049 0.297457 0.636119 Zn\n0.775049 0.202543 0.363881 Zn\n0.724951 0.797457 0.863881 Zn\n0.224951 0.702543 0.136119 Zn\n0.148634 0.036823 0.686905 Zn\n0.351367 0.963177 0.186905 Zn\n0.851367 0.536823 0.813095 Zn\n0.648633 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],
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}
]
}