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{
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{
"id": "mp-760207",
"created_at": "2022-09-04T14:46:07.523345Z",
"structure_string": "Na4 Li8 Co4 C8 S2 O32\n1.0\n0.000000 6.938815 6.956556\n6.624022 0.000000 6.956556\n6.624022 6.938815 0.000000\nNa Li Co C S O\n4 8 4 8 2 32\ndirect\n0.472072 0.472072 0.027928 Na\n0.222072 0.222072 0.777928 Na\n0.027928 0.027928 0.472072 Na\n0.777928 0.777928 0.222072 Na\n0.943102 0.291736 0.152639 Li\n0.637477 0.097361 0.958264 Li\n0.152639 0.612523 0.943102 Li\n0.958264 0.306898 0.637477 Li\n0.291736 0.943102 0.612523 Li\n0.097361 0.637477 0.306898 Li\n0.612523 0.152639 0.291736 Li\n0.306898 0.958264 0.097361 Li\n0.625000 0.625000 0.125000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.851297 0.461596 0.839288 C\n0.402181 0.410712 0.788404 C\n0.461596 0.851297 0.847819 C\n0.839288 0.847819 0.851297 C\n0.410712 0.402181 0.398703 C\n0.788404 0.398703 0.402181 C\n0.847819 0.839288 0.461596 C\n0.398703 0.788404 0.410712 C\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.063959 0.810023 0.060642 O\n0.717836 0.837887 0.997485 O\n0.810023 0.063959 0.065376 O\n0.060642 0.065376 0.063959 O\n0.446792 0.997485 0.837887 O\n0.065376 0.060642 0.810023 O\n0.831727 0.464682 0.982223 O\n0.528632 0.267777 0.785318 O\n0.729662 0.465440 0.818124 O\n0.263226 0.431876 0.784560 O\n0.465440 0.729662 0.986774 O\n0.997485 0.446792 0.717836 O\n0.431876 0.263226 0.520338 O\n0.412113 0.532164 0.803208 O\n0.982223 0.721368 0.831727 O\n0.785318 0.418273 0.528632 O\n0.464682 0.831727 0.721368 O\n0.267777 0.528632 0.418273 O\n0.837887 0.717836 0.446792 O\n0.818124 0.986774 0.729662 O\n0.252515 0.803208 0.532164 O\n0.784560 0.520338 0.263226 O\n0.986774 0.818124 0.465440 O\n0.520338 0.784560 0.431876 O\n0.721368 0.982223 0.464682 O\n0.418273 0.785318 0.267777 O\n0.184624 0.189358 0.439977 O\n0.803208 0.252515 0.412113 O\n0.189358 0.184624 0.186041 O\n0.439977 0.186041 0.184624 O\n0.532164 0.412113 0.252515 O\n0.186041 0.439977 0.189358 O\n",
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"formula_full": "Na4 Li8 Co4 C8 S2 O32",
"formula_reduced": "Na2Li4Co2C4SO16",
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"updated_at": "2021-11-28T01:37:23.410000Z",
"spacegroup": 70
},
{
"id": "mp-556725",
"created_at": "2022-09-04T14:46:21.853738Z",
"structure_string": "Cu2 H16 C4 Br6 N2 O2\n1.0\n6.495136 0.000000 0.000000\n1.903919 8.208713 0.000000\n1.577471 3.014771 8.303984\nCu H C Br N O\n2 16 4 6 2 2\ndirect\n0.260885 0.067549 0.392045 Cu\n0.739115 0.932451 0.607955 Cu\n0.852754 0.198056 0.059539 H\n0.354774 0.629292 0.724350 H\n0.691313 0.534818 0.602969 H\n0.873848 0.467521 0.848135 H\n0.126152 0.532479 0.151865 H\n0.456276 0.635946 0.290011 H\n0.543724 0.364054 0.709989 H\n0.308687 0.465182 0.397031 H\n0.922941 0.293212 0.771262 H\n0.077059 0.706788 0.228738 H\n0.666811 0.155039 0.979566 H\n0.609103 0.321681 0.051994 H\n0.333189 0.844961 0.020434 H\n0.147246 0.801944 0.940461 H\n0.645226 0.370708 0.275650 H\n0.390897 0.678319 0.948006 H\n0.622304 0.460848 0.723090 C\n0.198935 0.627803 0.171496 C\n0.377696 0.539152 0.276910 C\n0.801065 0.372197 0.828504 C\n0.625967 0.909714 0.366561 Br\n0.919314 0.244944 0.437206 Br\n0.080686 0.755056 0.562794 Br\n0.374033 0.090286 0.633439 Br\n0.781545 0.885706 0.886966 Br\n0.218455 0.114294 0.113034 Br\n0.274759 0.745234 0.009976 N\n0.725241 0.254766 0.990024 N\n0.527729 0.426060 0.206561 O\n0.472271 0.573940 0.793439 O\n",
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],
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"formula_full": "Cu2 H16 C4 Br6 N2 O2",
"formula_reduced": "CuH8C2Br3NO",
"formula_anonymous": "ABCD2E3F8",
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"updated_at": "2021-11-28T01:37:27.859000Z",
"spacegroup": 2
},
{
"id": "mp-1102937",
"created_at": "2022-09-04T14:45:35.740015Z",
"structure_string": "Br4 N4 O4\n1.0\n6.261619 0.000000 0.000000\n0.000000 6.492868 0.000000\n0.000000 4.509926 6.552400\nBr N O\n4 4 4\ndirect\n0.629520 0.819263 0.911985 Br\n0.129520 0.180737 0.588015 Br\n0.370480 0.180737 0.088015 Br\n0.870480 0.819263 0.411985 Br\n0.173196 0.767155 0.646324 N\n0.673196 0.232845 0.853676 N\n0.826804 0.232845 0.353676 N\n0.326804 0.767155 0.146324 N\n0.336162 0.743213 0.594644 O\n0.836162 0.256787 0.905356 O\n0.663838 0.256787 0.405356 O\n0.163838 0.743213 0.094644 O\n",
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"elements": [
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],
"chemical_system": "Br-N-O",
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"density_atomic": 0.04504614516261391,
"volume": 266.39349397558243,
"volume_molar": 13.368825985576409,
"formula_full": "Br4 N4 O4",
"formula_reduced": "BrNO",
"formula_anonymous": "ABC",
"energy": -63.28177375,
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"updated_at": "2021-11-28T01:37:07.376000Z",
"spacegroup": 14
},
{
"id": "mp-32393",
"created_at": "2022-09-04T14:42:13.984203Z",
"structure_string": "Ni4 P10 O32\n1.0\n6.757659 0.000000 0.000000\n0.000000 5.025253 0.000000\n0.000000 0.203960 18.851190\nNi P O\n4 10 32\ndirect\n0.180279 0.242884 0.593451 Ni\n0.819721 0.757116 0.406549 Ni\n0.180279 0.757116 0.906549 Ni\n0.819721 0.242884 0.093451 Ni\n0.134039 0.240876 0.424271 P\n0.134039 0.759124 0.075729 P\n0.865961 0.759124 0.575729 P\n0.746109 0.000000 0.250000 P\n0.253891 0.000000 0.750000 P\n0.546122 0.734726 0.131030 P\n0.865961 0.240876 0.924271 P\n0.453878 0.734726 0.631030 P\n0.546122 0.265274 0.368970 P\n0.453878 0.265274 0.868970 P\n0.985337 0.569481 0.109814 O\n0.777776 0.657153 0.506673 O\n0.014663 0.430519 0.890186 O\n0.594308 0.200925 0.287594 O\n0.863519 0.847866 0.304503 O\n0.940866 0.952998 0.930285 O\n0.648625 0.926319 0.081050 O\n0.059134 0.952998 0.430285 O\n0.405692 0.200925 0.787594 O\n0.222224 0.657153 0.006673 O\n0.985337 0.430519 0.390186 O\n0.580371 0.441312 0.119564 O\n0.580371 0.558688 0.380436 O\n0.351375 0.926319 0.581050 O\n0.594308 0.799075 0.212406 O\n0.313142 0.781311 0.132615 O\n0.014663 0.569481 0.609814 O\n0.940866 0.047002 0.569715 O\n0.863519 0.152134 0.195497 O\n0.313142 0.218689 0.367385 O\n0.419629 0.441312 0.619564 O\n0.405692 0.799075 0.712406 O\n0.136481 0.152134 0.695497 O\n0.648625 0.073681 0.418950 O\n0.059134 0.047002 0.069715 O\n0.419629 0.558688 0.880436 O\n0.686858 0.218689 0.867385 O\n0.777776 0.342847 0.993327 O\n0.686858 0.781311 0.632615 O\n0.136481 0.847866 0.804503 O\n0.222224 0.342847 0.493327 O\n0.351375 0.073681 0.918950 O\n",
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"volume": 640.1665463133376,
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"formula_full": "Ni4 P10 O32",
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},
{
"id": "mp-36381",
"created_at": "2022-09-04T14:42:23.038851Z",
"structure_string": "Sn1 P2 S6\n1.0\n7.174183 -3.063584 0.000000\n7.174183 3.063584 0.000000\n5.865943 0.000000 5.142485\nSn P S\n1 2 6\ndirect\n0.333686 0.333686 0.333686 Sn\n0.720178 0.720178 0.720178 P\n0.612692 0.612692 0.612692 P\n0.731287 0.436377 0.074650 S\n0.074650 0.731287 0.436377 S\n0.436377 0.074650 0.731287 S\n0.276152 0.566239 0.914706 S\n0.914706 0.276152 0.566239 S\n0.566239 0.914706 0.276152 S\n",
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{
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"structure_string": "Re12 H12 C48 O48\n1.0\n12.661640 0.000000 0.000000\n0.000000 12.880403 0.000000\n0.000000 11.379330 13.343015\nRe H C O\n12 12 48 48\ndirect\n0.457750 0.774252 0.973625 Re\n0.042250 0.774252 0.473625 Re\n0.542250 0.225748 0.026375 Re\n0.957750 0.225748 0.526375 Re\n0.270417 0.847950 0.072645 Re\n0.229583 0.847950 0.572645 Re\n0.729583 0.152050 0.927355 Re\n0.770417 0.152050 0.427355 Re\n0.295150 0.178700 0.973627 Re\n0.204850 0.178700 0.473627 Re\n0.704850 0.821300 0.026373 Re\n0.795150 0.821300 0.526373 Re\n0.385679 0.887409 0.990016 H\n0.114321 0.887409 0.490016 H\n0.614321 0.112591 0.009984 H\n0.885679 0.112591 0.509984 H\n0.337281 0.995775 0.052178 H\n0.162719 0.995775 0.552178 H\n0.662719 0.004225 0.947822 H\n0.837281 0.004225 0.447822 H\n0.444036 0.187601 0.967609 H\n0.055964 0.187601 0.467609 H\n0.555964 0.812399 0.032391 H\n0.944036 0.812399 0.532391 H\n0.543503 0.680479 0.943366 C\n0.956497 0.680479 0.443366 C\n0.456497 0.319521 0.056634 C\n0.043503 0.319521 0.556634 C\n0.485715 0.954279 0.837827 C\n0.014285 0.954279 0.337827 C\n0.514285 0.045721 0.162173 C\n0.985715 0.045721 0.662173 C\n0.335414 0.750728 0.919235 C\n0.164586 0.750728 0.419235 C\n0.664586 0.249272 0.080765 C\n0.835414 0.249272 0.580765 C\n0.434311 0.596680 0.112148 C\n0.065689 0.596680 0.612148 C\n0.565689 0.403320 0.887852 C\n0.934311 0.403320 0.387852 C\n0.182473 0.955495 0.948368 C\n0.317527 0.955495 0.448368 C\n0.817527 0.044505 0.051632 C\n0.682473 0.044505 0.551632 C\n0.365079 0.744947 0.193187 C\n0.134921 0.744947 0.693187 C\n0.634921 0.255053 0.806813 C\n0.865079 0.255053 0.306813 C\n0.157957 0.838385 0.152201 C\n0.342043 0.838385 0.652201 C\n0.842043 0.161615 0.847799 C\n0.657957 0.161615 0.347799 C\n0.216569 0.681532 0.106670 C\n0.283431 0.681532 0.606670 C\n0.783431 0.318468 0.893330 C\n0.716569 0.318468 0.393330 C\n0.143574 0.166801 0.965394 C\n0.356426 0.166801 0.465394 C\n0.856426 0.833199 0.034606 C\n0.643574 0.833199 0.534606 C\n0.282041 0.373435 0.896763 C\n0.217959 0.373435 0.396763 C\n0.717959 0.626565 0.103237 C\n0.782041 0.626565 0.603237 C\n0.274416 0.139826 0.103065 C\n0.225584 0.139826 0.603065 C\n0.725584 0.860174 0.896935 C\n0.774416 0.860174 0.396935 C\n0.316009 0.213289 0.845461 C\n0.183991 0.213289 0.345461 C\n0.683991 0.786711 0.154539 C\n0.816009 0.786711 0.654539 C\n0.592850 0.622498 0.925167 O\n0.907150 0.622498 0.425167 O\n0.407150 0.377502 0.074833 O\n0.092850 0.377502 0.574833 O\n0.502626 0.056433 0.758601 O\n0.997374 0.056433 0.258601 O\n0.497374 0.943567 0.241399 O\n0.002626 0.943567 0.741399 O\n0.263967 0.739664 0.883321 O\n0.236033 0.739664 0.383321 O\n0.736033 0.260336 0.116679 O\n0.763967 0.260336 0.616679 O\n0.421300 0.493416 0.192157 O\n0.078700 0.493416 0.692157 O\n0.578700 0.506584 0.807843 O\n0.921300 0.506584 0.307843 O\n0.130969 0.017296 0.876699 O\n0.369031 0.017296 0.376699 O\n0.869031 0.982704 0.123301 O\n0.630969 0.982704 0.623301 O\n0.418960 0.684314 0.262913 O\n0.081040 0.684314 0.762913 O\n0.581040 0.315686 0.737087 O\n0.918960 0.315686 0.237087 O\n0.091331 0.827606 0.202608 O\n0.408669 0.827606 0.702608 O\n0.908669 0.172394 0.797392 O\n0.591331 0.172394 0.297392 O\n0.181507 0.582258 0.127498 O\n0.318493 0.582258 0.627498 O\n0.818493 0.417742 0.872502 O\n0.681507 0.417742 0.372502 O\n0.052270 0.163848 0.959355 O\n0.447730 0.163848 0.459355 O\n0.947730 0.836152 0.040645 O\n0.552270 0.836152 0.540645 O\n0.273309 0.490768 0.848634 O\n0.226691 0.490768 0.348634 O\n0.726691 0.509232 0.151366 O\n0.773309 0.509232 0.651366 O\n0.259770 0.119395 0.176863 O\n0.240230 0.119395 0.676863 O\n0.740230 0.880605 0.823137 O\n0.759770 0.880605 0.323137 O\n0.324460 0.235608 0.770513 O\n0.175540 0.235608 0.270513 O\n0.675540 0.764392 0.229487 O\n0.824460 0.764392 0.729487 O\n",
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},
{
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"structure_string": "Li12 Cr3 Co1 P4 C4 O28\n1.0\n6.465320 0.000000 0.000000\n0.000000 8.630287 0.000000\n0.000000 0.787256 9.971472\nLi Cr Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.902880 0.615092 Li\n0.000000 0.896273 0.117942 Li\n0.225834 0.726574 0.873059 Li\n0.774166 0.726574 0.873059 Li\n0.226449 0.725722 0.373210 Li\n0.773551 0.725722 0.373210 Li\n0.724865 0.273233 0.625327 Li\n0.275135 0.273233 0.625327 Li\n0.726035 0.273063 0.127678 Li\n0.273965 0.273063 0.127678 Li\n0.500000 0.101683 0.883358 Li\n0.500000 0.102322 0.382667 Li\n0.500000 0.665926 0.604720 Cr\n0.500000 0.664469 0.107341 Cr\n0.000000 0.333358 0.893660 Cr\n0.000000 0.331867 0.397087 Co\n0.000000 0.588990 0.638034 P\n0.000000 0.584516 0.141922 P\n0.500000 0.411090 0.859829 P\n0.500000 0.410263 0.360837 P\n0.500000 0.968236 0.647592 C\n0.500000 0.967878 0.147507 C\n0.000000 0.030527 0.852813 C\n0.000000 0.039547 0.350972 C\n0.500000 0.941231 0.522948 O\n0.000000 0.889383 0.814987 O\n0.500000 0.939402 0.023235 O\n0.500000 0.850442 0.738833 O\n0.000000 0.896400 0.318075 O\n0.500000 0.851071 0.239749 O\n0.186691 0.688913 0.582103 O\n0.813309 0.688913 0.582103 O\n0.186243 0.686793 0.088731 O\n0.813757 0.686793 0.088731 O\n0.500000 0.577908 0.906907 O\n0.000000 0.579660 0.793645 O\n0.500000 0.577763 0.406701 O\n0.000000 0.567745 0.298378 O\n0.500000 0.420131 0.704212 O\n0.000000 0.422149 0.590954 O\n0.500000 0.419405 0.205005 O\n0.000000 0.421192 0.089690 O\n0.313331 0.311588 0.915981 O\n0.686669 0.311588 0.915981 O\n0.687629 0.311012 0.416258 O\n0.312371 0.311012 0.416258 O\n0.000000 0.148168 0.761248 O\n0.500000 0.109445 0.684983 O\n0.000000 0.155234 0.258272 O\n0.000000 0.057288 0.977307 O\n0.500000 0.109500 0.183934 O\n0.000000 0.072857 0.474870 O\n",
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{
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"structure_string": "K8 Li8 Co4 O16\n1.0\n9.126201 0.000000 0.000000\n0.000000 5.508889 0.000000\n0.000000 4.135828 10.366804\nK Li Co O\n8 8 4 16\ndirect\n0.498492 0.703808 0.641506 K\n0.253932 0.210897 0.143714 K\n0.998492 0.296192 0.858494 K\n0.246068 0.210897 0.643714 K\n0.753932 0.789103 0.356286 K\n0.001508 0.703808 0.141506 K\n0.746068 0.789103 0.856286 K\n0.501508 0.296192 0.358494 K\n0.243342 0.606382 0.813680 Li\n0.982626 0.651773 0.569247 Li\n0.482626 0.348227 0.930753 Li\n0.743342 0.393618 0.686320 Li\n0.256658 0.606382 0.313680 Li\n0.517374 0.651773 0.069247 Li\n0.017374 0.348227 0.430753 Li\n0.756658 0.393618 0.186320 Li\n0.213709 0.871047 0.452911 Co\n0.713709 0.128953 0.047089 Co\n0.286291 0.871047 0.952911 Co\n0.786291 0.128953 0.547089 Co\n0.792090 0.773290 0.607405 O\n0.188021 0.723250 0.627560 O\n0.573445 0.275619 0.115574 O\n0.885185 0.229693 0.092187 O\n0.688021 0.276750 0.872440 O\n0.292090 0.226710 0.892595 O\n0.385185 0.770307 0.407813 O\n0.073445 0.724381 0.384426 O\n0.926555 0.275619 0.615574 O\n0.614815 0.229693 0.592187 O\n0.707910 0.773290 0.107405 O\n0.311979 0.723250 0.127560 O\n0.114815 0.770307 0.907813 O\n0.426555 0.724381 0.884426 O\n0.811979 0.276750 0.372440 O\n0.207910 0.226710 0.392595 O\n",
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}