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{
"id": "mp-1029243",
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"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.689499 -2.926298 0.000000\n1.689499 2.926298 0.000000\n0.000000 0.000000 38.439704\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.045040 Te\n0.333333 0.666667 0.142787 Te\n0.000000 0.000000 0.093885 Mo\n0.000000 0.000000 0.469666 Mo\n0.333333 0.666667 0.281804 W\n0.333333 0.666667 0.657551 W\n0.000000 0.000000 0.325004 Se\n0.000000 0.000000 0.700716 Se\n0.333333 0.666667 0.426644 Se\n0.333333 0.666667 0.512675 Se\n0.000000 0.000000 0.238627 Se\n0.000000 0.000000 0.614348 Se\n",
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{
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"structure_string": "Mg1 Al2\n1.0\n1.512778 -2.620208 0.000000\n1.512778 2.620208 0.000000\n0.000000 0.000000 7.035691\nMg Al\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.653287 Al\n0.666667 0.333333 0.346713 Al\n",
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{
"id": "mp-1194594",
"created_at": "2022-09-04T14:46:16.873161Z",
"structure_string": "Ta8 Pb2 O22\n1.0\n12.583878 -3.150700 0.000000\n12.583878 3.150700 0.000000\n11.795018 0.000000 5.399855\nTa Pb O\n8 2 22\ndirect\n0.000000 0.631547 0.368453 Ta\n0.368453 0.000000 0.631547 Ta\n0.631547 0.368453 0.000000 Ta\n0.856682 0.143318 0.500000 Ta\n0.500000 0.856682 0.143318 Ta\n0.143318 0.500000 0.856682 Ta\n0.749665 0.749665 0.749665 Ta\n0.250335 0.250335 0.250335 Ta\n0.081529 0.081529 0.081529 Pb\n0.918471 0.918471 0.918471 Pb\n0.524894 0.304367 0.013301 O\n0.013301 0.524894 0.304367 O\n0.304367 0.013301 0.524894 O\n0.503283 0.827578 0.013363 O\n0.013363 0.503283 0.827578 O\n0.827578 0.013363 0.503283 O\n0.986699 0.695633 0.475106 O\n0.475106 0.986699 0.695633 O\n0.695633 0.475106 0.986699 O\n0.986637 0.172422 0.496717 O\n0.496717 0.986637 0.172422 O\n0.172422 0.496717 0.986637 O\n0.000000 0.249379 0.750621 O\n0.750621 0.000000 0.249379 O\n0.249379 0.750621 0.000000 O\n0.256774 0.743226 0.500000 O\n0.500000 0.256774 0.743226 O\n0.743226 0.500000 0.256774 O\n0.155607 0.155607 0.155607 O\n0.655926 0.655926 0.655926 O\n0.844393 0.844393 0.844393 O\n0.344074 0.344074 0.344074 O\n",
"nsites": 32,
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"elements": [
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"chemical_system": "O-Pb-Ta",
"density": 8.585926215582752,
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"volume": 428.1871657505998,
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"formula_full": "Ta8 Pb2 O22",
"formula_reduced": "Ta4PbO11",
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"energy": -311.8528972,
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"spacegroup": 155
},
{
"id": "mp-1192489",
"created_at": "2022-09-04T14:46:16.876278Z",
"structure_string": "Rb8 Zn4 Br16\n1.0\n7.896484 0.000000 0.000000\n0.000000 9.879483 0.000000\n0.000000 0.000000 13.758163\nRb Zn Br\n8 4 16\ndirect\n0.249367 0.011510 0.176206 Rb\n0.749367 0.988490 0.823794 Rb\n0.749367 0.488490 0.676206 Rb\n0.249367 0.511510 0.323794 Rb\n0.252153 0.376516 0.904288 Rb\n0.752153 0.623484 0.095712 Rb\n0.752153 0.123484 0.404288 Rb\n0.252153 0.876516 0.595712 Rb\n0.249455 0.776813 0.920752 Zn\n0.749455 0.223187 0.079248 Zn\n0.749455 0.723187 0.420752 Zn\n0.249455 0.276813 0.579248 Zn\n0.248942 0.022139 0.921300 Br\n0.748942 0.977861 0.078700 Br\n0.748942 0.477861 0.421300 Br\n0.248942 0.522139 0.578700 Br\n0.262158 0.674973 0.082786 Br\n0.762158 0.325027 0.917214 Br\n0.762158 0.825027 0.582786 Br\n0.262158 0.174973 0.417214 Br\n0.493052 0.692280 0.830382 Br\n0.993052 0.307720 0.169618 Br\n0.993052 0.807720 0.330382 Br\n0.493052 0.192280 0.669618 Br\n0.994673 0.688547 0.843377 Br\n0.494673 0.311453 0.156623 Br\n0.494673 0.811453 0.343377 Br\n0.994673 0.188547 0.656623 Br\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Br-Rb-Zn",
"density": 3.4405246622961703,
"density_atomic": 0.02608732825353345,
"volume": 1073.3180388531157,
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"formula_full": "Rb8 Zn4 Br16",
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"spacegroup": 33
},
{
"id": "mp-1194537",
"created_at": "2022-09-04T14:46:16.880612Z",
"structure_string": "Ir2 Au2 N10 Cl12\n1.0\n0.000000 -8.578252 0.000000\n-7.598049 4.289126 1.306158\n1.596437 0.000000 -10.609561\nIr Au N Cl\n2 2 10 12\ndirect\n0.249734 0.499468 0.726305 Ir\n0.750266 0.500532 0.273695 Ir\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.131108 0.615354 0.728477 N\n0.484246 0.615354 0.728477 N\n0.868892 0.384646 0.271523 N\n0.515754 0.384646 0.271523 N\n0.316010 0.632019 0.946525 N\n0.683990 0.367981 0.053475 N\n0.000372 0.324139 0.776203 N\n0.323767 0.324139 0.776203 N\n0.999628 0.675861 0.223797 N\n0.676233 0.675861 0.223797 N\n0.521490 0.042980 0.296771 Cl\n0.478510 0.957020 0.703229 Cl\n0.981722 0.963445 0.206671 Cl\n0.018278 0.036555 0.793329 Cl\n0.143816 0.287633 0.522144 Cl\n0.856184 0.712367 0.477856 Cl\n0.343436 0.686872 0.399227 Cl\n0.656564 0.313128 0.600773 Cl\n0.269476 0.000000 0.000000 Cl\n0.730524 0.000000 0.000000 Cl\n0.252692 0.505385 0.039779 Cl\n0.747308 0.494615 0.960221 Cl\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.31275937888372,
"density_atomic": 0.03859729231918516,
"volume": 673.6223822383636,
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"formula_full": "Ir2 Au2 N10 Cl12",
"formula_reduced": "IrAuN5Cl6",
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"energy": -104.95599428,
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"spacegroup": 12
},
{
"id": "mp-13066",
"created_at": "2022-09-04T14:46:17.275085Z",
"structure_string": "Er2 O3\n1.0\n1.817418 -3.147860 0.000000\n1.817418 3.147860 0.000000\n0.000000 0.000000 5.832742\nEr O\n2 3\ndirect\n0.666667 0.333333 0.749897 Er\n0.333333 0.666667 0.250103 Er\n0.666667 0.333333 0.354259 O\n0.333333 0.666667 0.645741 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"formula_full": "Er2 O3",
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"updated_at": "2021-11-28T01:37:29.808000Z",
"spacegroup": 164
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{
"id": "mp-1105674",
"created_at": "2022-09-04T14:46:17.550183Z",
"structure_string": "Mg4 Be2 B4 Ir10\n1.0\n9.286872 0.000000 0.000000\n0.000000 9.286872 0.000000\n0.000000 0.000000 2.898911\nMg Be B Ir\n4 2 4 10\ndirect\n0.823372 0.323372 0.000000 Mg\n0.176628 0.676628 0.000000 Mg\n0.323372 0.176628 0.000000 Mg\n0.676628 0.823372 0.000000 Mg\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.630218 0.130218 0.000000 B\n0.369782 0.869782 0.000000 B\n0.130218 0.369782 0.000000 B\n0.869782 0.630218 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.706914 0.568240 0.500000 Ir\n0.293086 0.431760 0.500000 Ir\n0.206914 0.931760 0.500000 Ir\n0.793086 0.068240 0.500000 Ir\n0.431760 0.706914 0.500000 Ir\n0.568240 0.293086 0.500000 Ir\n0.068240 0.206914 0.500000 Ir\n0.931760 0.793086 0.500000 Ir\n",
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"spacegroup": 127
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{
"id": "mp-510073",
"created_at": "2022-09-04T14:46:19.691874Z",
"structure_string": "Rb4 Li4 H16 N8\n1.0\n3.878308 0.000000 0.000000\n0.000000 7.882328 0.000000\n0.000000 0.000000 11.725693\nRb Li H N\n4 4 16 8\ndirect\n0.750000 0.374508 0.758569 Rb\n0.250000 0.625492 0.241431 Rb\n0.750000 0.874508 0.741431 Rb\n0.250000 0.125492 0.258569 Rb\n0.750000 0.113446 0.497504 Li\n0.250000 0.886554 0.502496 Li\n0.750000 0.613446 0.002496 Li\n0.250000 0.386554 0.997504 Li\n0.750000 0.375163 0.175405 H\n0.250000 0.624837 0.824595 H\n0.750000 0.875163 0.324595 H\n0.250000 0.124837 0.675405 H\n0.750000 0.258113 0.062474 H\n0.250000 0.741887 0.937526 H\n0.750000 0.758113 0.437526 H\n0.250000 0.241887 0.562474 H\n0.545256 0.394746 0.426276 H\n0.045256 0.605254 0.573724 H\n0.954744 0.894746 0.073724 H\n0.454744 0.105254 0.926276 H\n0.454744 0.605254 0.573724 H\n0.954744 0.394746 0.426276 H\n0.045256 0.105254 0.926276 H\n0.545256 0.894746 0.073724 H\n0.750000 0.383290 0.087564 N\n0.250000 0.616710 0.912436 N\n0.750000 0.883290 0.412436 N\n0.250000 0.116710 0.587564 N\n0.750000 0.333690 0.387937 N\n0.250000 0.666310 0.612063 N\n0.750000 0.833690 0.112063 N\n0.250000 0.166310 0.887937 N\n",
"nsites": 32,
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],
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"density": 2.3061231237006896,
"density_atomic": 0.08927187574017426,
"volume": 358.45555763985493,
"volume_molar": 6.745843200973437,
"formula_full": "Rb4 Li4 H16 N8",
"formula_reduced": "RbLi(H2N)2",
"formula_anonymous": "ABC2D4",
"energy": -149.08228469,
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"spacegroup": 62
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{
"id": "mp-1380034",
"created_at": "2022-09-04T14:46:25.665896Z",
"structure_string": "Mg4 Mn4 As4 O20\n1.0\n6.066877 0.000000 0.000000\n0.000000 8.043886 0.000000\n0.000000 0.000000 8.617760\nMg Mn As O\n4 4 4 20\ndirect\n0.098069 0.841276 0.683411 Mg\n0.401931 0.158724 0.183411 Mg\n0.901931 0.341276 0.816589 Mg\n0.598069 0.658724 0.316589 Mg\n0.259586 0.751476 0.003619 Mn\n0.240414 0.248524 0.503619 Mn\n0.740414 0.251476 0.496381 Mn\n0.759586 0.748524 0.996381 Mn\n0.474091 0.098238 0.826479 As\n0.025909 0.901762 0.326479 As\n0.525909 0.598238 0.673521 As\n0.974091 0.401762 0.173521 As\n0.514634 0.909171 0.920893 O\n0.985366 0.090829 0.420893 O\n0.485366 0.409171 0.579107 O\n0.014634 0.590829 0.079107 O\n0.409027 0.238932 0.965173 O\n0.090973 0.761068 0.465173 O\n0.590973 0.738932 0.534827 O\n0.909027 0.261068 0.034827 O\n0.713917 0.149913 0.730019 O\n0.786083 0.850087 0.230019 O\n0.286083 0.649913 0.769981 O\n0.213917 0.350087 0.269981 O\n0.259658 0.070470 0.695394 O\n0.240342 0.929530 0.195394 O\n0.740342 0.570470 0.804606 O\n0.759658 0.429530 0.304606 O\n0.007309 0.853566 0.906665 O\n0.492691 0.146434 0.406665 O\n0.992691 0.353566 0.593335 O\n0.507309 0.646434 0.093335 O\n",
"nsites": 32,
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],
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"density": 3.6982763218364845,
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"volume": 420.5576063918703,
"volume_molar": 7.9145534480641215,
"formula_full": "Mg4 Mn4 As4 O20",
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"spacegroup": 19
},
{
"id": "mp-1175770",
"created_at": "2022-09-04T14:46:16.906610Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.016356 0.000000 0.000000\n0.912377 7.727859 0.000000\n0.044512 0.122707 12.516413\nLi Mn Co O\n9 2 5 16\ndirect\n0.945557 0.623269 0.811160 Li\n0.692726 0.124256 0.059893 Li\n0.444990 0.620142 0.316053 Li\n0.555010 0.379858 0.683947 Li\n0.307274 0.875744 0.940107 Li\n0.054443 0.376731 0.188840 Li\n0.183880 0.124620 0.557658 Li\n0.816120 0.875380 0.442342 Li\n0.000000 0.500000 0.500000 Li\n0.750141 0.999847 0.749228 Mn\n0.249859 0.000153 0.250772 Mn\n0.500000 0.500000 0.000000 Co\n0.390602 0.737497 0.620604 Co\n0.106263 0.253094 0.874624 Co\n0.893737 0.746906 0.125376 Co\n0.609398 0.262503 0.379396 Co\n0.373097 0.812434 0.769765 O\n0.061004 0.319274 0.022364 O\n0.869467 0.813389 0.273931 O\n0.990533 0.575395 0.653620 O\n0.741019 0.069077 0.899076 O\n0.506737 0.569820 0.149762 O\n0.603179 0.302231 0.516198 O\n0.232793 0.071424 0.398383 O\n0.493263 0.430180 0.850238 O\n0.258981 0.930923 0.100924 O\n0.009467 0.424605 0.346380 O\n0.130533 0.186611 0.726069 O\n0.938996 0.680726 0.977636 O\n0.626903 0.187566 0.230235 O\n0.767207 0.928576 0.601617 O\n0.396821 0.697769 0.483802 O\n",
"nsites": 32,
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],
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"volume_molar": 5.490635270969939,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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},
{
"id": "mp-1180986",
"created_at": "2022-09-04T14:46:16.925278Z",
"structure_string": "K4 Zn2 H24 S4 O28\n1.0\n12.261613 0.000000 0.000000\n0.000000 7.956418 0.000000\n0.000000 3.646543 8.852140\nK Zn H S O\n4 2 24 4 28\ndirect\n0.681146 0.354683 0.837971 K\n0.181146 0.645317 0.662029 K\n0.318854 0.645317 0.162029 K\n0.818854 0.354683 0.337971 K\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.138003 0.138379 0.755861 H\n0.203943 0.301388 0.967807 H\n0.638003 0.861621 0.744139 H\n0.896183 0.965188 0.643343 H\n0.964473 0.640896 0.852752 H\n0.396183 0.034812 0.856657 H\n0.019325 0.555009 0.142257 H\n0.535527 0.640896 0.352752 H\n0.480675 0.555009 0.642257 H\n0.035527 0.359104 0.147248 H\n0.780825 0.051777 0.617608 H\n0.719175 0.051777 0.117608 H\n0.703943 0.698612 0.532193 H\n0.519325 0.444991 0.357743 H\n0.361997 0.138379 0.255861 H\n0.980675 0.444991 0.857743 H\n0.103817 0.034812 0.356657 H\n0.603817 0.965188 0.143343 H\n0.219175 0.948223 0.382392 H\n0.464473 0.359104 0.647248 H\n0.296057 0.301388 0.467807 H\n0.861997 0.861621 0.244139 H\n0.796057 0.698612 0.032193 H\n0.280825 0.948223 0.882392 H\n0.120358 0.323381 0.512322 S\n0.379642 0.323381 0.012322 S\n0.879642 0.676619 0.487678 S\n0.620358 0.676619 0.987678 S\n0.971608 0.572584 0.785869 O\n0.140833 0.919841 0.375377 O\n0.028392 0.427416 0.214131 O\n0.500071 0.760385 0.480386 O\n0.388215 0.779664 0.421155 O\n0.872192 0.726073 0.304739 O\n0.127808 0.273927 0.695261 O\n0.627808 0.726073 0.804739 O\n0.640833 0.080159 0.124623 O\n0.854628 0.039859 0.087286 O\n0.859167 0.080159 0.624623 O\n0.354628 0.960141 0.412714 O\n0.611785 0.220336 0.578845 O\n0.471608 0.427416 0.714131 O\n0.359167 0.919841 0.875377 O\n0.000071 0.239615 0.019614 O\n0.254033 0.402972 0.952823 O\n0.999929 0.760385 0.980386 O\n0.754033 0.597028 0.547177 O\n0.372192 0.273927 0.195261 O\n0.245967 0.402972 0.452822 O\n0.528392 0.572584 0.285869 O\n0.145372 0.960141 0.912714 O\n0.745967 0.597028 0.047177 O\n0.111785 0.779664 0.921155 O\n0.645372 0.039859 0.587286 O\n0.499929 0.239615 0.519614 O\n0.888215 0.220336 0.078845 O\n",
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"elements": [
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"formula_full": "K4 Zn2 H24 S4 O28",
"formula_reduced": "K2ZnH12(SO7)2",
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"updated_at": "2021-11-28T01:37:31.651000Z",
"spacegroup": 14
},
{
"id": "mp-1196610",
"created_at": "2022-09-04T14:46:16.193071Z",
"structure_string": "Co4 Br12 N20\n1.0\n6.490806 0.000000 0.000000\n0.000000 10.480220 0.000000\n0.000000 0.000000 16.574228\nCo Br N\n4 12 20\ndirect\n0.231174 0.750000 0.348340 Co\n0.268826 0.750000 0.848340 Co\n0.768826 0.250000 0.651660 Co\n0.731174 0.250000 0.151660 Co\n0.082893 0.750000 0.657809 Br\n0.417107 0.750000 0.157809 Br\n0.917107 0.250000 0.342191 Br\n0.582893 0.250000 0.842191 Br\n0.683449 0.900350 0.812300 Br\n0.816551 0.599650 0.312300 Br\n0.316551 0.400350 0.187700 Br\n0.183449 0.099650 0.687700 Br\n0.316551 0.099650 0.187700 Br\n0.183449 0.400350 0.687700 Br\n0.683449 0.599650 0.812300 Br\n0.816551 0.900350 0.312300 Br\n0.264594 0.750000 0.468443 N\n0.235406 0.750000 0.968443 N\n0.735406 0.250000 0.531557 N\n0.764594 0.250000 0.031557 N\n0.353456 0.750000 0.264374 N\n0.146544 0.750000 0.764374 N\n0.646544 0.250000 0.735626 N\n0.853456 0.250000 0.235626 N\n0.955329 0.750000 0.345304 N\n0.544671 0.750000 0.845304 N\n0.044671 0.250000 0.654696 N\n0.455329 0.250000 0.154696 N\n0.259436 0.635827 0.460644 N\n0.240564 0.864173 0.960644 N\n0.740564 0.135827 0.539356 N\n0.759436 0.364173 0.039356 N\n0.740564 0.364173 0.539356 N\n0.759436 0.135827 0.039356 N\n0.259436 0.864173 0.460644 N\n0.240564 0.635827 0.960644 N\n",
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"elements": [
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],
"chemical_system": "Br-Co-N",
"density": 2.1719748552379783,
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"volume": 1127.4631004022892,
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"formula_full": "Co4 Br12 N20",
"formula_reduced": "CoBr3N5",
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"updated_at": "2021-11-28T01:37:23.901000Z",
"spacegroup": 62
}
]
}