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{
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"results": [
{
"id": "mp-1048252",
"created_at": "2022-09-04T14:47:22.275015Z",
"structure_string": "Ba3 Y5 Ni3 O15\n1.0\n2.901825 5.957397 0.000000\n-2.901825 5.957397 0.000000\n0.000000 3.617824 10.729586\nBa Y Ni O\n3 5 3 15\ndirect\n0.002009 0.002009 0.000310 Ba\n0.993511 0.993511 0.337114 Ba\n0.010360 0.010360 0.657914 Ba\n0.705707 0.705707 0.262446 Y\n0.710351 0.710351 0.596724 Y\n0.706815 0.706815 0.933931 Y\n0.294644 0.294644 0.070049 Y\n0.297295 0.297295 0.734157 Y\n0.485925 0.485925 0.174676 Ni\n0.500898 0.500898 0.833643 Ni\n0.492136 0.492136 0.501227 Ni\n0.412249 0.839256 0.456403 O\n0.839256 0.412249 0.456403 O\n0.409265 0.883937 0.118074 O\n0.414851 0.882488 0.783230 O\n0.610752 0.108438 0.195534 O\n0.607699 0.115923 0.563119 O\n0.589234 0.118371 0.883123 O\n0.108438 0.610752 0.195534 O\n0.115923 0.607699 0.563119 O\n0.118371 0.589234 0.883123 O\n0.883937 0.409265 0.118074 O\n0.882488 0.414851 0.783230 O\n0.503294 0.503294 0.000458 O\n0.504225 0.504225 0.332076 O\n0.503712 0.503712 0.665201 O\n",
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"formula_full": "Ba3 Y5 Ni3 O15",
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{
"id": "mp-39689",
"created_at": "2022-09-04T14:47:28.363054Z",
"structure_string": "Ca2 La2 Mn4 O12\n1.0\n0.002043 -5.528867 0.000058\n-5.479104 0.002037 0.000000\n0.000000 0.000082 -7.700679\nCa La Mn O\n2 2 4 12\ndirect\n0.791610 0.015382 0.500004 Ca\n0.208211 0.515262 0.999999 Ca\n0.718294 0.029515 0.000003 La\n0.281850 0.529686 0.499995 La\n0.750159 0.523166 0.250626 Mn\n0.750167 0.523168 0.749368 Mn\n0.249917 0.023212 0.249384 Mn\n0.249915 0.023212 0.750619 Mn\n0.967399 0.241167 0.213954 O\n0.967348 0.241191 0.786043 O\n0.032794 0.741255 0.286106 O\n0.032810 0.741296 0.713905 O\n0.536796 0.809323 0.709168 O\n0.536762 0.809362 0.290840 O\n0.463005 0.309199 0.790898 O\n0.463023 0.309244 0.209094 O\n0.231555 0.091490 0.500002 O\n0.768484 0.591401 0.000007 O\n0.264741 0.944058 0.999999 O\n0.735160 0.444213 0.499988 O\n",
"nsites": 20,
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"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 5.479017180296817,
"density_atomic": 0.0857344464604582,
"volume": 233.27846420778198,
"volume_molar": 7.024178738679424,
"formula_full": "Ca2 La2 Mn4 O12",
"formula_reduced": "CaLaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -165.40676929,
"energy_per_atom": -8.2703384645,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:15.008000Z",
"spacegroup": 31
},
{
"id": "mp-1204957",
"created_at": "2022-09-04T14:47:25.081605Z",
"structure_string": "K6 U2 C10 O34\n1.0\n10.184370 0.000000 0.000000\n-4.592579 9.256378 0.000000\n-2.941153 -2.774560 9.930639\nK U C O\n6 2 10 34\ndirect\n0.662194 0.276789 0.450232 K\n0.337806 0.723211 0.549768 K\n0.068168 0.043463 0.848310 K\n0.931832 0.956537 0.151690 K\n0.187183 0.454911 0.096519 K\n0.812817 0.545089 0.903481 K\n0.469361 0.144034 0.757653 U\n0.530639 0.855966 0.242347 U\n0.180398 0.106600 0.501162 C\n0.819602 0.893400 0.498838 C\n0.192351 0.963532 0.456367 C\n0.807649 0.036468 0.543633 C\n0.690780 0.986050 0.838583 C\n0.309220 0.013950 0.161417 C\n0.791077 0.145848 0.938573 C\n0.208923 0.854152 0.061427 C\n0.448036 0.415514 0.957574 C\n0.551964 0.584486 0.042426 C\n0.345453 0.036134 0.844283 O\n0.654547 0.963866 0.155717 O\n0.597243 0.261611 0.674770 O\n0.402757 0.738389 0.325230 O\n0.271023 0.180869 0.625384 O\n0.728977 0.819131 0.374616 O\n0.301224 0.956877 0.548897 O\n0.698776 0.043123 0.451103 O\n0.093605 0.138395 0.421313 O\n0.906395 0.861605 0.578687 O\n0.107156 0.872605 0.344815 O\n0.892844 0.127395 0.655185 O\n0.559521 0.964311 0.753441 O\n0.440479 0.035689 0.246559 O\n0.721827 0.224656 0.930777 O\n0.278173 0.775344 0.069223 O\n0.739688 0.895562 0.843955 O\n0.260312 0.104438 0.156045 O\n0.928137 0.187750 0.014906 O\n0.071863 0.812250 0.985094 O\n0.519294 0.366911 0.899501 O\n0.480706 0.633089 0.100499 O\n0.309838 0.342925 0.951284 O\n0.690162 0.657075 0.048716 O\n0.827222 0.451045 0.223790 O\n0.172778 0.548955 0.776210 O\n0.048556 0.475844 0.793938 O\n0.951444 0.524156 0.206062 O\n0.417387 0.430928 0.337849 O\n0.582613 0.569072 0.662151 O\n0.445351 0.523142 0.654641 O\n0.554649 0.476858 0.345359 O\n0.015709 0.450647 0.482381 O\n0.984291 0.549353 0.517619 O\n",
"nsites": 52,
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"elements": [
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"U",
"C",
"O"
],
"chemical_system": "C-K-O-U",
"density": 2.438458651445658,
"density_atomic": 0.05554575811454331,
"volume": 936.1650964015748,
"volume_molar": 10.841765356017795,
"formula_full": "K6 U2 C10 O34",
"formula_reduced": "K3UC5O17",
"formula_anonymous": "AB3C5D17",
"energy": -368.21528645,
"energy_per_atom": -7.081063200961538,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.484000Z",
"spacegroup": 2
},
{
"id": "mp-1180949",
"created_at": "2022-09-04T14:47:25.084265Z",
"structure_string": "K1 Fe3 S2 O14\n1.0\n6.792411 -3.499677 0.000000\n6.792411 3.499677 0.000000\n4.989261 0.000000 5.787216\nK Fe S O\n1 3 2 14\ndirect\n0.000492 0.000492 0.000492 K\n0.003270 0.486716 0.003270 Fe\n0.003270 0.003270 0.486716 Fe\n0.486716 0.003270 0.003270 Fe\n0.703279 0.703279 0.703279 S\n0.296160 0.296160 0.296160 S\n0.628945 0.628945 0.628945 O\n0.370602 0.370602 0.370602 O\n0.846504 0.496141 0.846504 O\n0.846504 0.846504 0.496141 O\n0.496141 0.846504 0.846504 O\n0.152990 0.501964 0.152990 O\n0.152990 0.152990 0.501964 O\n0.501964 0.152990 0.152990 O\n0.749220 0.083192 0.749220 O\n0.749220 0.749220 0.083192 O\n0.083192 0.749220 0.749220 O\n0.271264 0.886111 0.271264 O\n0.271264 0.271264 0.886111 O\n0.886111 0.271264 0.271264 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "Fe-K-O-S",
"density": 2.9859848082088334,
"density_atomic": 0.07269062248183657,
"volume": 275.1386536137789,
"volume_molar": 8.284618502895295,
"formula_full": "K1 Fe3 S2 O14",
"formula_reduced": "KFe3(SO7)2",
"formula_anonymous": "AB2C3D14",
"energy": -131.93125669,
"energy_per_atom": -6.5965628345,
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"updated_at": "2021-11-28T01:38:06.595000Z",
"spacegroup": 160
},
{
"id": "mp-1111874",
"created_at": "2022-09-04T14:47:25.101069Z",
"structure_string": "K2 Na1 Ru1 F6\n1.0\n0.000000 4.267523 4.267523\n4.267523 0.000000 4.267523\n4.267523 4.267523 0.000000\nK Na Ru F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ru\n0.236914 0.236914 0.763086 F\n0.236914 0.763086 0.763086 F\n0.763086 0.763086 0.236914 F\n0.236914 0.763086 0.236914 F\n0.763086 0.236914 0.763086 F\n0.763086 0.236914 0.236914 F\n",
"nsites": 10,
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"elements": [
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"Na",
"Ru",
"F"
],
"chemical_system": "F-K-Na-Ru",
"density": 3.378450921735553,
"density_atomic": 0.06433427231391761,
"volume": 155.43814580205756,
"volume_molar": 9.360703934933937,
"formula_full": "K2 Na1 Ru1 F6",
"formula_reduced": "K2NaRuF6",
"formula_anonymous": "ABC2D6",
"energy": -50.55896697,
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"updated_at": "2021-11-28T01:38:11.820000Z",
"spacegroup": 225
},
{
"id": "mp-1175666",
"created_at": "2022-09-04T14:47:19.244434Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.082529 0.000000 0.000000\n-0.007819 -5.776158 0.000000\n0.989349 1.381779 9.650720\nLi Mn Co O\n9 2 5 16\ndirect\n0.384734 0.307434 0.737555 Li\n0.625258 0.187208 0.263553 Li\n0.862179 0.061503 0.736691 Li\n0.876583 0.558065 0.741817 Li\n0.123417 0.441935 0.258183 Li\n0.374742 0.812792 0.736447 Li\n0.615266 0.692566 0.262445 Li\n0.137821 0.938497 0.263309 Li\n0.500000 0.000000 0.500000 Li\n0.249845 0.129465 0.998920 Mn\n0.750155 0.870535 0.001080 Mn\n0.995381 0.756655 0.498258 Co\n0.249884 0.625309 0.000171 Co\n0.500000 0.500000 0.500000 Co\n0.750116 0.374691 0.999829 Co\n0.004619 0.243345 0.501742 Co\n0.059810 0.354598 0.894391 O\n0.312829 0.242640 0.387744 O\n0.579897 0.098533 0.887812 O\n0.561245 0.597568 0.895330 O\n0.795107 0.465692 0.387638 O\n0.078999 0.847296 0.889716 O\n0.314298 0.701728 0.388909 O\n0.831959 0.959795 0.377371 O\n0.685702 0.298272 0.611091 O\n0.921001 0.152704 0.110284 O\n0.168041 0.040205 0.622629 O\n0.204893 0.534308 0.612362 O\n0.438755 0.402432 0.104670 O\n0.687171 0.757360 0.612256 O\n0.940190 0.645402 0.105609 O\n0.420103 0.901467 0.112188 O\n",
"nsites": 32,
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],
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"density": 4.237499204139418,
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"volume": 283.3209211387577,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -208.2216051,
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"updated_at": "2021-11-28T01:38:05.484000Z",
"spacegroup": 2
},
{
"id": "mp-753521",
"created_at": "2022-09-04T14:47:24.477282Z",
"structure_string": "Li4 Fe3 Sb5 O16\n1.0\n3.117578 5.476485 0.000000\n-3.117578 5.476485 0.000000\n0.000000 0.056640 10.393694\nLi Fe Sb O\n4 3 5 16\ndirect\n0.660950 0.660950 0.109688 Li\n0.994214 0.994214 0.010278 Li\n0.998951 0.998951 0.497818 Li\n0.320139 0.320139 0.599859 Li\n0.830580 0.830580 0.786553 Fe\n0.665745 0.171486 0.286075 Fe\n0.171486 0.665745 0.286075 Fe\n0.830466 0.333030 0.783899 Sb\n0.680091 0.680091 0.490362 Sb\n0.333030 0.830466 0.783899 Sb\n0.170690 0.170690 0.282095 Sb\n0.344930 0.344930 0.022846 Sb\n0.855238 0.313194 0.392112 O\n0.505045 0.505045 0.680772 O\n0.656773 0.656773 0.893017 O\n0.004130 0.004130 0.679196 O\n0.008281 0.008281 0.189287 O\n0.313194 0.855238 0.392112 O\n0.967954 0.502786 0.678146 O\n0.502786 0.967954 0.678146 O\n0.146656 0.146656 0.891629 O\n0.847609 0.847609 0.399278 O\n0.481021 0.031708 0.168019 O\n0.031708 0.481021 0.168019 O\n0.323975 0.323975 0.391398 O\n0.704180 0.156918 0.893958 O\n0.480385 0.480385 0.163716 O\n0.156918 0.704180 0.893958 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.959894473366174,
"density_atomic": 0.07889307403158836,
"volume": 354.9107490575022,
"volume_molar": 7.633294600218984,
"formula_full": "Li4 Fe3 Sb5 O16",
"formula_reduced": "Li4Fe3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -185.71678343,
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"spacegroup": 8
},
{
"id": "mp-1222893",
"created_at": "2022-09-04T14:47:28.372842Z",
"structure_string": "La2 Mn4 Bi2 O12\n1.0\n0.000030 -0.000084 5.549875\n5.914170 0.000001 0.000030\n0.000001 7.723549 -0.000128\nLa Mn Bi O\n2 4 2 12\ndirect\n0.487629 0.438820 0.750013 La\n0.012382 0.938850 0.749986 La\n0.001587 0.499737 0.001608 Mn\n0.498405 0.999706 0.498410 Mn\n0.001571 0.499743 0.498395 Mn\n0.498400 0.999710 0.001592 Mn\n0.511728 0.567794 0.249988 Bi\n0.988267 0.067834 0.250011 Bi\n0.283710 0.685608 0.544467 O\n0.216295 0.185608 0.955529 O\n0.713729 0.316748 0.045716 O\n0.786280 0.816740 0.454277 O\n0.713763 0.316787 0.454278 O\n0.786253 0.816780 0.045727 O\n0.283774 0.685656 0.955545 O\n0.216220 0.185659 0.544453 O\n0.401008 0.967959 0.250031 O\n0.098990 0.467961 0.249972 O\n0.586149 0.021147 0.749957 O\n0.913862 0.521157 0.750045 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-La-Mn-O",
"density": 7.254466462291539,
"density_atomic": 0.07889256640697273,
"volume": 253.50930906251196,
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"formula_full": "La2 Mn4 Bi2 O12",
"formula_reduced": "LaMn2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -161.85489343,
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"updated_at": "2021-11-28T01:38:15.303000Z",
"spacegroup": 26
},
{
"id": "mp-1224609",
"created_at": "2022-09-04T14:47:28.361039Z",
"structure_string": "In4 Ga2 Cu6 Se12\n1.0\n2.906810 -2.898144 5.788081\n-2.906810 2.898144 5.788081\n-11.634215 -5.803233 0.000000\nIn Ga Cu Se\n4 2 6 12\ndirect\n0.750262 0.750262 0.500000 In\n0.833758 0.166780 0.668354 In\n0.499929 0.499929 0.000000 In\n0.166780 0.833758 0.331646 In\n0.416837 0.083478 0.833258 Ga\n0.083478 0.416837 0.166742 Ga\n0.251358 0.251358 0.500000 Cu\n0.916412 0.582081 0.834952 Cu\n0.582081 0.916412 0.165048 Cu\n0.335074 0.664922 0.667988 Cu\n0.999952 0.999952 0.000000 Cu\n0.664922 0.335074 0.332012 Cu\n0.103585 0.635840 0.999167 Se\n0.769887 0.979681 0.321776 Se\n0.436307 0.302872 0.664664 Se\n0.635840 0.103585 0.000833 Se\n0.302872 0.436307 0.335336 Se\n0.979681 0.769887 0.678224 Se\n0.050343 0.211459 0.844275 Se\n0.716100 0.545517 0.176511 Se\n0.364200 0.883366 0.510602 Se\n0.883366 0.364200 0.489398 Se\n0.545517 0.716100 0.823489 Se\n0.211459 0.050343 0.155725 Se\n",
"nsites": 24,
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],
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"volume": 585.5978213093058,
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{
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"structure_string": "La3 Mg2 Mo1 S8\n1.0\n7.039347 -0.000059 4.064282\n2.346459 6.376791 4.064139\n0.000075 -0.000115 8.128436\nLa Mg Mo S\n3 2 1 8\ndirect\n0.500000 0.500025 0.499975 La\n0.499998 0.499990 0.000005 La\n0.000002 0.499989 0.500013 La\n0.874359 0.876915 0.874372 Mg\n0.125642 0.123094 0.125625 Mg\n0.500000 0.999998 0.500006 Mo\n0.730010 0.777024 0.730032 S\n0.269970 0.223007 0.737065 S\n0.251879 0.744350 0.251883 S\n0.737064 0.222982 0.269962 S\n0.748105 0.255650 0.748098 S\n0.262935 0.777005 0.730043 S\n0.269989 0.222961 0.269988 S\n0.730051 0.777003 0.262934 S\n",
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{
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"structure_string": "Li4 Mn4 P8 O28\n1.0\n5.183073 0.000000 0.000000\n0.000000 8.446986 0.000000\n0.000000 6.282737 11.907237\nLi Mn P O\n4 4 8 28\ndirect\n0.260159 0.558235 0.299218 Li\n0.760159 0.441765 0.200782 Li\n0.739841 0.441765 0.700782 Li\n0.239841 0.558235 0.799218 Li\n0.261099 0.731478 0.529233 Mn\n0.738901 0.268522 0.470767 Mn\n0.761099 0.268522 0.970767 Mn\n0.238901 0.731478 0.029233 Mn\n0.763015 0.828723 0.147052 P\n0.263015 0.171277 0.352948 P\n0.713448 0.687431 0.885725 P\n0.786552 0.687431 0.385725 P\n0.236985 0.171277 0.852948 P\n0.213448 0.312569 0.614275 P\n0.286552 0.312569 0.114275 P\n0.736985 0.828723 0.647052 P\n0.775148 0.847010 0.761371 O\n0.793863 0.521420 0.871690 O\n0.293863 0.478580 0.628310 O\n0.422013 0.683610 0.908211 O\n0.231140 0.983950 0.448064 O\n0.622088 0.717901 0.466555 O\n0.054667 0.299319 0.354534 O\n0.206137 0.478580 0.128310 O\n0.377912 0.282099 0.533445 O\n0.275148 0.152990 0.738629 O\n0.731140 0.016050 0.051936 O\n0.224852 0.152990 0.238629 O\n0.967006 0.254175 0.840999 O\n0.922013 0.316390 0.591789 O\n0.122088 0.282099 0.033445 O\n0.706137 0.521420 0.371690 O\n0.877912 0.717901 0.966555 O\n0.724852 0.847010 0.261371 O\n0.445333 0.299319 0.854534 O\n0.032994 0.745825 0.159001 O\n0.554667 0.700681 0.145466 O\n0.532994 0.254175 0.340999 O\n0.577987 0.316390 0.091789 O\n0.945333 0.700681 0.645466 O\n0.467006 0.745825 0.659001 O\n0.077987 0.683610 0.408211 O\n0.268860 0.983950 0.948064 O\n0.768860 0.016050 0.551936 O\n",
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"formula_full": "Li4 Mn4 P8 O28",
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{
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"created_at": "2022-09-04T14:47:25.227979Z",
"structure_string": "Li8 H6 Br2 O6\n1.0\n7.730563 0.000000 0.000000\n0.000000 5.540693 0.000000\n0.000000 0.464701 6.608364\nLi H Br O\n8 6 2 6\ndirect\n0.750000 0.922436 0.919097 Li\n0.478375 0.649217 0.132242 Li\n0.021625 0.649217 0.132242 Li\n0.750000 0.598098 0.693249 Li\n0.250000 0.401902 0.306751 Li\n0.978375 0.350783 0.867758 Li\n0.521625 0.350783 0.867758 Li\n0.250000 0.077564 0.080903 Li\n0.471548 0.798863 0.776470 H\n0.028452 0.798863 0.776470 H\n0.250000 0.824638 0.358978 H\n0.750000 0.175362 0.641022 H\n0.971548 0.201137 0.223530 H\n0.528452 0.201137 0.223530 H\n0.750000 0.827647 0.331639 Br\n0.250000 0.172353 0.668361 Br\n0.941974 0.706747 0.854626 O\n0.558026 0.706747 0.854626 O\n0.250000 0.753361 0.227221 O\n0.750000 0.246639 0.772779 O\n0.441974 0.293253 0.145374 O\n0.058026 0.293253 0.145374 O\n",
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"formula_full": "Li8 H6 Br2 O6",
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]
}