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{
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{
"id": "mp-1187175",
"created_at": "2022-09-04T14:48:25.760970Z",
"structure_string": "Sr1 Ca1 Eu2\n1.0\n0.000000 4.485797 4.485797\n4.485797 0.000000 4.485797\n4.485797 4.485797 0.000000\nSr Ca Eu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n",
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"volume": 180.5297763504367,
"volume_molar": 27.179393113841222,
"formula_full": "Sr1 Ca1 Eu2",
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"spacegroup": 225
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{
"id": "mp-1223924",
"created_at": "2022-09-04T14:48:25.760399Z",
"structure_string": "K4 Na1 Cl5\n1.0\n-2.195656 3.148467 11.066701\n2.195656 -3.148467 11.066701\n2.195656 3.148467 -11.066701\nK Na Cl\n4 1 5\ndirect\n0.597964 0.597964 0.000000 K\n0.194728 0.194728 0.000000 K\n0.805272 0.805272 0.000000 K\n0.402036 0.402036 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.298513 0.798513 0.500000 Cl\n0.910832 0.410832 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.089168 0.589168 0.500000 Cl\n0.701487 0.201487 0.500000 Cl\n",
"nsites": 10,
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"elements": [
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"density": 1.935295294834296,
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"volume": 306.014223045845,
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"formula_full": "K4 Na1 Cl5",
"formula_reduced": "K4NaCl5",
"formula_anonymous": "AB4C5",
"energy": -37.13173748,
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"updated_at": "2021-11-28T01:39:26.302000Z",
"spacegroup": 71
},
{
"id": "mp-684827",
"created_at": "2022-09-04T14:48:25.757980Z",
"structure_string": "Cs2 Nb2 Ni2 O4 F8\n1.0\n6.475552 -0.074124 3.787920\n2.104045 6.093628 3.760656\n0.008909 -0.027092 7.559839\nCs Nb Ni O F\n2 2 2 4 8\ndirect\n0.373925 0.376075 0.373925 Cs\n0.628691 0.621309 0.628691 Cs\n0.516311 0.008252 0.002624 Nb\n0.002624 0.972813 0.516311 Nb\n0.997759 0.001323 0.999464 Ni\n0.999464 0.501454 0.997759 Ni\n0.063991 0.690129 0.692488 O\n0.692488 0.053392 0.063991 O\n0.297328 0.952673 0.297328 O\n0.688374 0.061626 0.688374 O\n0.074841 0.076909 0.669300 F\n0.070661 0.679339 0.070661 F\n0.326462 0.325240 0.920987 F\n0.669300 0.678951 0.074841 F\n0.928225 0.316587 0.319498 F\n0.319498 0.935690 0.928225 F\n0.929073 0.320927 0.929073 F\n0.920987 0.927310 0.326462 F\n",
"nsites": 18,
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"elements": [
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"Ni",
"O",
"F"
],
"chemical_system": "Cs-F-Nb-Ni-O",
"density": 4.349066737505848,
"density_atomic": 0.06005545049134564,
"volume": 299.72300353643857,
"volume_molar": 10.027633979480061,
"formula_full": "Cs2 Nb2 Ni2 O4 F8",
"formula_reduced": "CsNbNi(OF2)2",
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"updated_at": "2021-11-28T01:39:20.247000Z",
"spacegroup": 5
},
{
"id": "mp-1207492",
"created_at": "2022-09-04T14:48:25.757409Z",
"structure_string": "Zn3 P2 H4 O8\n1.0\n5.341340 0.000000 0.000000\n-0.174481 5.825679 0.000000\n-0.583927 -0.471223 7.191851\nZn P H O\n3 2 4 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.178285 0.743728 0.402195 Zn\n0.821715 0.256272 0.597805 Zn\n0.293847 0.252760 0.355428 P\n0.706153 0.747240 0.644572 P\n0.249908 0.211272 0.893501 H\n0.750092 0.788728 0.106499 H\n0.785321 0.248044 0.064664 H\n0.214679 0.751956 0.935336 H\n0.189734 0.018284 0.234838 O\n0.810266 0.981716 0.765162 O\n0.171032 0.246222 0.539873 O\n0.828968 0.753778 0.460127 O\n0.579029 0.227465 0.382376 O\n0.420971 0.772535 0.617624 O\n0.216842 0.459392 0.243062 O\n0.783158 0.540608 0.756938 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.8953465881638967,
"density_atomic": 0.0759646367854109,
"volume": 223.7883404619249,
"volume_molar": 7.927558157108912,
"formula_full": "Zn3 P2 H4 O8",
"formula_reduced": "Zn3P2(HO2)4",
"formula_anonymous": "A2B3C4D8",
"energy": -88.26365064999999,
"energy_per_atom": -5.191979449999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:16.272000Z",
"spacegroup": 2
},
{
"id": "mp-768963",
"created_at": "2022-09-04T14:48:25.756817Z",
"structure_string": "Sr2 La2 Cl10\n1.0\n4.270535 0.000000 0.000000\n0.000000 7.454785 0.000000\n0.000000 0.981500 13.104545\nSr La Cl\n2 2 10\ndirect\n0.750000 0.542006 0.647360 Sr\n0.250000 0.457994 0.352640 Sr\n0.250000 0.950865 0.839395 La\n0.750000 0.049135 0.160605 La\n0.750000 0.954058 0.686064 Cl\n0.250000 0.857041 0.065657 Cl\n0.250000 0.691516 0.523461 Cl\n0.750000 0.675701 0.878717 Cl\n0.750000 0.683943 0.260084 Cl\n0.250000 0.316057 0.739916 Cl\n0.250000 0.324299 0.121283 Cl\n0.750000 0.308484 0.476539 Cl\n0.750000 0.142959 0.934343 Cl\n0.250000 0.045942 0.313936 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.214369534154515,
"density_atomic": 0.03355742907259929,
"volume": 417.19524966325406,
"volume_molar": 17.945775127681845,
"formula_full": "Sr2 La2 Cl10",
"formula_reduced": "SrLaCl5",
"formula_anonymous": "ABC5",
"energy": -70.99799593,
"energy_per_atom": -5.071285423571429,
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"updated_at": "2021-11-28T01:39:18.706000Z",
"spacegroup": 11
},
{
"id": "mp-1202597",
"created_at": "2022-09-04T14:48:25.731675Z",
"structure_string": "Na18 Fe6 S18 O90\n1.0\n7.734546 -13.396626 0.000000\n7.734546 13.396626 0.000000\n0.000000 0.000000 8.811802\nNa Fe S O\n18 6 18 90\ndirect\n0.794137 0.758706 0.097022 Na\n0.241294 0.035431 0.097022 Na\n0.964569 0.205863 0.097022 Na\n0.205863 0.241294 0.902978 Na\n0.758706 0.964569 0.902978 Na\n0.035431 0.794137 0.902978 Na\n0.888607 0.579296 0.199644 Na\n0.420704 0.309311 0.199644 Na\n0.690689 0.111393 0.199644 Na\n0.111393 0.420704 0.800356 Na\n0.579296 0.690689 0.800356 Na\n0.309311 0.888607 0.800356 Na\n0.640858 0.551119 0.425956 Na\n0.448881 0.089739 0.425956 Na\n0.910261 0.359142 0.425956 Na\n0.359142 0.448881 0.574044 Na\n0.551119 0.910261 0.574044 Na\n0.089739 0.640858 0.574044 Na\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666667 0.333333 0.311331 Fe\n0.333333 0.666667 0.688669 Fe\n0.666667 0.333333 0.810220 Fe\n0.333333 0.666667 0.189780 Fe\n0.830762 0.977689 0.247027 S\n0.022311 0.853073 0.247027 S\n0.146927 0.169238 0.247027 S\n0.169238 0.022311 0.752973 S\n0.977689 0.146927 0.752973 S\n0.853073 0.830762 0.752973 S\n0.507332 0.328466 0.552075 S\n0.671534 0.178866 0.552075 S\n0.821134 0.492668 0.552075 S\n0.492668 0.671534 0.447925 S\n0.328466 0.821134 0.447925 S\n0.178866 0.507332 0.447925 S\n0.174097 0.664399 0.929370 S\n0.335601 0.509698 0.929370 S\n0.490302 0.825903 0.929370 S\n0.825903 0.335601 0.070630 S\n0.664399 0.490302 0.070630 S\n0.509698 0.174097 0.070630 S\n0.872586 0.936906 0.125526 O\n0.063094 0.935679 0.125526 O\n0.064321 0.127414 0.125526 O\n0.127414 0.063094 0.874474 O\n0.936906 0.064321 0.874474 O\n0.935679 0.872586 0.874474 O\n0.908140 0.027014 0.368242 O\n0.972986 0.881126 0.368242 O\n0.118874 0.091860 0.368242 O\n0.091860 0.972986 0.631757 O\n0.027014 0.118874 0.631757 O\n0.881126 0.908140 0.631757 O\n0.815022 0.054340 0.171199 O\n0.945660 0.760682 0.171199 O\n0.239318 0.184978 0.171199 O\n0.184978 0.945660 0.828801 O\n0.054340 0.239318 0.828801 O\n0.760682 0.815022 0.828801 O\n0.738012 0.894061 0.304654 O\n0.105939 0.843951 0.304654 O\n0.156049 0.261988 0.304654 O\n0.261988 0.105939 0.695346 O\n0.894061 0.156049 0.695346 O\n0.843951 0.738012 0.695346 O\n0.594847 0.383847 0.442139 O\n0.616153 0.210999 0.442139 O\n0.789001 0.405153 0.442139 O\n0.405153 0.616153 0.557861 O\n0.383847 0.789001 0.557861 O\n0.210999 0.594847 0.557861 O\n0.542297 0.292934 0.684027 O\n0.707066 0.249363 0.684027 O\n0.750637 0.457703 0.684027 O\n0.457703 0.707066 0.315973 O\n0.292934 0.750637 0.315973 O\n0.249363 0.542297 0.315973 O\n0.480380 0.402975 0.601724 O\n0.597025 0.077405 0.601724 O\n0.922595 0.519620 0.601724 O\n0.519620 0.597025 0.398276 O\n0.402975 0.922595 0.398276 O\n0.077405 0.480380 0.398276 O\n0.426697 0.244100 0.470947 O\n0.755900 0.182598 0.470947 O\n0.817402 0.573303 0.470947 O\n0.573303 0.755900 0.529053 O\n0.244100 0.817402 0.529053 O\n0.182598 0.426697 0.529053 O\n0.261007 0.718304 0.818151 O\n0.281696 0.542703 0.818151 O\n0.457297 0.738993 0.818151 O\n0.738993 0.281696 0.181849 O\n0.718304 0.457297 0.181849 O\n0.542703 0.261007 0.181849 O\n0.209402 0.629765 0.061411 O\n0.370235 0.579637 0.061411 O\n0.420363 0.790598 0.061411 O\n0.790598 0.370235 0.938589 O\n0.629765 0.420363 0.938589 O\n0.579637 0.209402 0.938589 O\n0.146097 0.738896 0.975661 O\n0.261104 0.407201 0.975661 O\n0.592799 0.853903 0.975661 O\n0.853903 0.261104 0.024339 O\n0.738896 0.592799 0.024339 O\n0.407201 0.146097 0.024339 O\n0.092264 0.578827 0.850667 O\n0.421173 0.513436 0.850667 O\n0.486564 0.907736 0.850667 O\n0.907736 0.421173 0.149333 O\n0.578827 0.486564 0.149333 O\n0.513436 0.092264 0.149333 O\n0.613029 0.682529 0.073851 O\n0.317471 0.930501 0.073851 O\n0.069499 0.386971 0.073851 O\n0.386971 0.317471 0.926149 O\n0.682529 0.069499 0.926149 O\n0.930501 0.613029 0.926149 O\n0.646455 0.595230 0.686081 O\n0.404770 0.051225 0.686081 O\n0.948775 0.353545 0.686081 O\n0.353545 0.404770 0.313919 O\n0.595230 0.948775 0.313919 O\n0.051225 0.646455 0.313919 O\n0.744791 0.728288 0.356925 O\n0.271712 0.016503 0.356925 O\n0.983497 0.255209 0.356925 O\n0.255209 0.271712 0.643075 O\n0.728288 0.983497 0.643075 O\n0.016503 0.744791 0.643075 O\n",
"nsites": 132,
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"elements": [
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],
"chemical_system": "Fe-Na-O-S",
"density": 2.5152234748603397,
"density_atomic": 0.07228512654639077,
"volume": 1826.101804155876,
"volume_molar": 8.331092505088362,
"formula_full": "Na18 Fe6 S18 O90",
"formula_reduced": "Na3Fe(SO5)3",
"formula_anonymous": "AB3C3D15",
"energy": -787.18281041,
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"updated_at": "2021-11-28T01:39:36.854000Z",
"spacegroup": 147
},
{
"id": "mp-1192763",
"created_at": "2022-09-04T14:48:25.729234Z",
"structure_string": "Tb5 Mg24\n1.0\n-5.642386 5.642386 5.642386\n5.642386 -5.642386 5.642386\n5.642386 5.642386 -5.642386\nTb Mg\n5 24\ndirect\n0.000000 0.000000 0.000000 Tb\n0.627640 0.000000 0.000000 Tb\n0.000000 0.627640 0.000000 Tb\n0.000000 0.000000 0.627640 Tb\n0.372360 0.372360 0.372360 Tb\n0.390441 0.675323 0.000000 Mg\n0.715117 0.324676 0.324676 Mg\n0.390441 0.000000 0.675324 Mg\n0.675323 0.390441 0.000000 Mg\n0.000000 0.390441 0.675324 Mg\n0.324676 0.715117 0.324676 Mg\n0.324676 0.324676 0.715117 Mg\n0.000000 0.675323 0.390441 Mg\n0.675323 0.000000 0.390441 Mg\n0.609559 0.609559 0.284883 Mg\n0.284883 0.609559 0.609559 Mg\n0.609559 0.284883 0.609559 Mg\n0.369706 0.190403 0.000000 Mg\n0.179303 0.809597 0.809597 Mg\n0.369706 0.000000 0.190403 Mg\n0.190403 0.369706 0.000000 Mg\n0.000000 0.369706 0.190403 Mg\n0.809597 0.179303 0.809597 Mg\n0.809597 0.809597 0.179303 Mg\n0.000000 0.190403 0.369706 Mg\n0.190403 0.000000 0.369706 Mg\n0.630294 0.630294 0.820697 Mg\n0.820697 0.630294 0.630294 Mg\n0.630294 0.820697 0.630294 Mg\n",
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{
"id": "mp-989547",
"created_at": "2022-09-04T14:48:25.725776Z",
"structure_string": "Rb2 Na1 In1 Cl6\n1.0\n0.000000 5.303353 5.303353\n5.303353 0.000000 5.303353\n5.303353 5.303353 0.000000\nRb Na In Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.239469 0.760531 0.760531 Cl\n0.239469 0.760531 0.239469 Cl\n0.760531 0.239469 0.760531 Cl\n0.760531 0.760531 0.239469 Cl\n0.239469 0.239469 0.760531 Cl\n0.760531 0.239469 0.239469 Cl\n",
"nsites": 10,
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"elements": [
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"formula_full": "Rb2 Na1 In1 Cl6",
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{
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{
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},
{
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"structure_string": "Sm1 Fe12\n1.0\n0.000000 0.000000 4.662868\n-4.256856 4.256856 2.331434\n-4.256856 -4.256856 2.331434\nSm Fe\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.358778 0.641222 Fe\n0.000000 0.641222 0.358778 Fe\n0.641222 0.358778 0.358778 Fe\n0.358778 0.641222 0.641222 Fe\n0.500000 0.768154 0.231846 Fe\n0.500000 0.231846 0.768154 Fe\n0.731846 0.768154 0.768154 Fe\n0.268154 0.231846 0.231846 Fe\n",
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"formula_full": "Sm1 Fe12",
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{
"id": "mp-1194806",
"created_at": "2022-09-04T14:48:25.707484Z",
"structure_string": "Zn6 H48 C24 Br16 O12\n1.0\n9.233259 0.000000 0.000000\n-3.384102 11.108971 0.000000\n-0.461235 -3.899174 15.170147\nZn H C Br O\n6 48 24 16 12\ndirect\n0.245068 0.850789 0.797204 Zn\n0.754932 0.149211 0.202796 Zn\n0.054460 0.744350 0.002768 Zn\n0.945540 0.255650 0.997232 Zn\n0.470660 0.400610 0.567095 Zn\n0.529340 0.599390 0.432905 Zn\n0.358686 0.653212 0.026914 H\n0.641314 0.346788 0.973086 H\n0.391833 0.594026 0.916156 H\n0.608167 0.405974 0.083844 H\n0.159556 0.452353 0.871079 H\n0.840444 0.547647 0.128921 H\n0.001063 0.508373 0.860729 H\n0.998937 0.491627 0.139271 H\n0.559684 0.811227 0.979997 H\n0.440316 0.188773 0.020003 H\n0.395301 0.863255 0.997722 H\n0.604699 0.136745 0.002278 H\n0.117519 0.469108 0.718394 H\n0.882481 0.530892 0.281606 H\n0.295384 0.576401 0.768847 H\n0.704616 0.423599 0.231153 H\n0.484994 0.715735 0.700591 H\n0.515006 0.284265 0.299409 H\n0.637032 0.852783 0.699896 H\n0.362968 0.147217 0.300104 H\n0.450692 0.174487 0.729157 H\n0.549308 0.825513 0.270843 H\n0.510904 0.117041 0.815951 H\n0.489096 0.882959 0.184049 H\n0.880972 0.742745 0.763182 H\n0.119028 0.257255 0.236818 H\n0.849349 0.714905 0.644639 H\n0.150651 0.285095 0.355361 H\n0.643535 0.934405 0.860317 H\n0.356465 0.065595 0.139683 H\n0.636700 0.773911 0.842142 H\n0.363300 0.226089 0.157858 H\n0.151523 0.145865 0.736101 H\n0.848477 0.854135 0.263899 H\n0.205581 0.041637 0.648782 H\n0.794419 0.958363 0.351218 H\n0.595096 0.013841 0.681770 H\n0.404904 0.986159 0.318230 H\n0.411633 0.970419 0.621656 H\n0.588367 0.029581 0.378344 H\n0.939915 0.946098 0.662533 H\n0.060085 0.053902 0.337467 H\n0.975556 0.970274 0.780436 H\n0.024444 0.029726 0.219564 H\n0.030848 0.596800 0.622119 H\n0.969152 0.403200 0.377881 H\n0.907292 0.540154 0.700576 H\n0.092708 0.459846 0.299424 H\n0.349519 0.663844 0.959243 C\n0.650481 0.336156 0.040757 C\n0.124355 0.530668 0.858779 C\n0.875645 0.469332 0.141221 C\n0.440297 0.793910 0.956250 C\n0.559703 0.206090 0.043750 C\n0.171808 0.553725 0.770938 C\n0.828192 0.446275 0.229062 C\n0.535634 0.815332 0.731759 C\n0.464366 0.184668 0.268241 C\n0.436200 0.091186 0.754424 C\n0.563800 0.908814 0.245576 C\n0.933238 0.729546 0.700648 C\n0.066762 0.270454 0.299352 C\n0.574653 0.837480 0.829834 C\n0.425347 0.162520 0.170166 C\n0.168479 0.053801 0.715395 C\n0.831521 0.946199 0.284605 C\n0.472043 0.988934 0.687215 C\n0.527957 0.011066 0.312785 C\n0.023040 0.952663 0.716749 C\n0.976960 0.047337 0.283251 C\n0.995065 0.620571 0.688588 C\n0.004935 0.379429 0.311412 C\n0.143965 0.925853 0.935053 Br\n0.856035 0.074147 0.064947 Br\n0.796143 0.637572 0.955324 Br\n0.203857 0.362428 0.044676 Br\n0.152269 0.799999 0.152659 Br\n0.847731 0.200001 0.847341 Br\n0.550021 0.458838 0.720148 Br\n0.449979 0.541162 0.279852 Br\n0.325061 0.180860 0.509471 Br\n0.674939 0.819140 0.490529 Br\n0.315889 0.527814 0.522652 Br\n0.684111 0.472186 0.477348 Br\n0.021535 0.197334 0.547073 Br\n0.978465 0.802666 0.452927 Br\n0.769577 0.210905 0.570942 Br\n0.230423 0.789095 0.429058 Br\n0.127177 0.656338 0.752690 O\n0.872823 0.343662 0.247310 O\n0.060990 0.837780 0.702607 O\n0.939010 0.162220 0.297393 O\n0.283202 0.046765 0.777421 O\n0.716798 0.953235 0.222579 O\n0.422067 0.873555 0.715328 O\n0.577933 0.126445 0.284672 O\n0.431170 0.809591 0.867301 O\n0.568830 0.190409 0.132699 O\n0.190025 0.639405 0.931034 O\n0.809975 0.360595 0.068966 O\n",
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],
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"formula_full": "Zn6 H48 C24 Br16 O12",
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}
]
}