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{
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"structure_string": "Sr3 Fe2 O5\n1.0\n3.484763 -0.000001 -0.575506\n-0.121717 3.952346 -0.737019\n0.016671 -0.006149 10.939248\nSr Fe O\n3 2 5\ndirect\n0.311670 0.311653 0.623299 Sr\n0.688332 0.688347 0.376702 Sr\n0.500001 0.500000 0.000000 Sr\n0.096844 0.096915 0.193849 Fe\n0.903149 0.903085 0.806150 Fe\n0.193178 0.193108 0.386410 O\n0.806821 0.806890 0.613589 O\n0.096171 0.596149 0.192372 O\n0.903833 0.403852 0.807628 O\n0.000004 0.999999 0.999999 O\n",
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{
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"structure_string": "Mn1 Zn1 Cd1 Te3\n1.0\n-2.254087 2.259918 9.572860\n2.254087 -2.259918 9.572860\n2.254087 2.259918 -9.572860\nMn Zn Cd Te\n1 1 1 3\ndirect\n0.670366 0.670366 0.000000 Mn\n0.330824 0.330824 0.000000 Zn\n0.998670 0.998670 0.000000 Cd\n0.752067 0.252067 0.500000 Te\n0.089731 0.589731 0.500000 Te\n0.408345 0.908345 0.500000 Te\n",
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{
"id": "mp-560453",
"created_at": "2022-09-04T14:40:23.357407Z",
"structure_string": "Ca7 Cu1 Pt2 O12\n1.0\n4.713178 4.626267 0.000000\n-4.713178 4.626267 0.000000\n0.000000 0.119380 6.556306\nCa Cu Pt O\n7 1 2 12\ndirect\n0.111644 0.888356 0.000000 Ca\n0.757301 0.616181 0.367495 Ca\n0.246760 0.390732 0.136399 Ca\n0.904972 0.095028 0.500000 Ca\n0.383819 0.242699 0.632505 Ca\n0.752515 0.247485 0.000000 Ca\n0.609268 0.753240 0.863601 Ca\n0.310652 0.689348 0.500000 Cu\n0.489072 0.003430 0.249643 Pt\n0.996570 0.510928 0.750357 Pt\n0.522472 0.905848 0.543763 O\n0.701018 0.427669 0.697308 O\n0.094152 0.477528 0.456237 O\n0.922922 0.552411 0.050941 O\n0.447589 0.077078 0.949059 O\n0.292529 0.595025 0.793421 O\n0.196209 0.076775 0.312412 O\n0.572331 0.298982 0.302692 O\n0.404975 0.707471 0.206579 O\n0.059676 0.211571 0.817182 O\n0.788429 0.940324 0.182818 O\n0.923225 0.803791 0.687588 O\n",
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"elements": [
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"formula_full": "Ca7 Cu1 Pt2 O12",
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"spacegroup": 5
},
{
"id": "mp-29265",
"created_at": "2022-09-04T14:40:23.356235Z",
"structure_string": "Nd4 S6 O24\n1.0\n3.376255 10.836044 0.000000\n-3.376255 10.836044 0.000000\n0.000000 2.064420 6.691328\nNd S O\n4 6 24\ndirect\n0.221800 0.514346 0.631021 Nd\n0.485654 0.778200 0.868979 Nd\n0.778200 0.485654 0.368979 Nd\n0.514346 0.221800 0.131021 Nd\n0.665579 0.334421 0.250000 S\n0.334421 0.665579 0.750000 S\n0.999973 0.366508 0.821734 S\n0.633492 0.000027 0.678266 S\n0.000027 0.633492 0.178266 S\n0.366508 0.999973 0.321734 S\n0.591014 0.520847 0.143624 O\n0.479153 0.408986 0.356376 O\n0.408986 0.479153 0.856376 O\n0.520847 0.591014 0.643624 O\n0.150602 0.143808 0.874290 O\n0.856192 0.849398 0.625710 O\n0.849398 0.856192 0.125710 O\n0.143808 0.150602 0.374290 O\n0.808729 0.238683 0.390343 O\n0.761317 0.191271 0.109657 O\n0.536947 0.159082 0.801959 O\n0.840918 0.463053 0.698041 O\n0.463053 0.840918 0.198041 O\n0.159082 0.536947 0.301959 O\n0.397762 0.103919 0.210125 O\n0.896081 0.602238 0.289875 O\n0.602238 0.896081 0.789875 O\n0.103919 0.397762 0.710125 O\n0.482099 0.872173 0.504422 O\n0.127827 0.517901 0.995578 O\n0.517901 0.127827 0.495578 O\n0.872173 0.482099 0.004422 O\n0.238683 0.808729 0.890343 O\n0.191271 0.761317 0.609657 O\n",
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"elements": [
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],
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"density": 3.9116455318665952,
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"volume": 489.6077851152284,
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"formula_full": "Nd4 S6 O24",
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"formula_anonymous": "A2B3C12",
"energy": -251.73939442,
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"updated_at": "2021-11-28T01:34:54.616000Z",
"spacegroup": 15
},
{
"id": "mp-756800",
"created_at": "2022-09-04T14:40:23.355813Z",
"structure_string": "Li3 Cr1 Cu4 O8\n1.0\n2.829241 5.466134 0.000000\n-2.829241 5.466134 0.000000\n0.000000 2.681556 4.919749\nLi Cr Cu O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.288373 0.288373 0.246557 O\n0.231891 0.703916 0.769358 O\n0.703916 0.231891 0.769358 O\n0.799423 0.799423 0.239384 O\n0.200577 0.200577 0.760616 O\n0.296084 0.768109 0.230642 O\n0.768109 0.296084 0.230642 O\n0.711627 0.711627 0.753443 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.9651881773357935,
"density_atomic": 0.10514698490657975,
"volume": 152.16793913982,
"volume_molar": 5.727354679119433,
"formula_full": "Li3 Cr1 Cu4 O8",
"formula_reduced": "Li3Cr(CuO2)4",
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"energy": -95.85426464,
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"updated_at": "2021-11-28T01:34:55.242000Z",
"spacegroup": 12
},
{
"id": "mp-763017",
"created_at": "2022-09-04T14:40:23.347955Z",
"structure_string": "Fe8 O12 F4\n1.0\n3.199848 -3.439136 0.000000\n3.199848 3.439136 0.000000\n0.000000 0.000000 12.043453\nFe O F\n8 12 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.988036 0.011964 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.011964 0.988036 0.750000 Fe\n0.472079 0.527921 0.625015 Fe\n0.527921 0.472079 0.125015 Fe\n0.472079 0.527921 0.874985 Fe\n0.527921 0.472079 0.374985 Fe\n0.180784 0.819216 0.621534 O\n0.180784 0.819216 0.878466 O\n0.317660 0.296081 0.250000 O\n0.307645 0.307645 0.500000 O\n0.307645 0.307645 0.000000 O\n0.296081 0.317660 0.750000 O\n0.692355 0.692355 0.500000 O\n0.682340 0.703919 0.750000 O\n0.692355 0.692355 0.000000 O\n0.703919 0.682340 0.250000 O\n0.819216 0.180784 0.121534 O\n0.819216 0.180784 0.378466 O\n0.201100 0.798900 0.126630 F\n0.201100 0.798900 0.373370 F\n0.798900 0.201100 0.626630 F\n0.798900 0.201100 0.873370 F\n",
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"volume": 265.06947437216706,
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"formula_full": "Fe8 O12 F4",
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{
"id": "mp-1213618",
"created_at": "2022-09-04T14:40:23.342760Z",
"structure_string": "Cs4 La4 H16 S8 O32\n1.0\n20.630208 0.000000 0.000000\n0.000000 6.321294 0.000000\n0.000000 0.433701 9.241226\nCs La H S O\n4 4 16 8 32\ndirect\n0.205911 0.862194 0.627540 Cs\n0.794089 0.137806 0.372460 Cs\n0.705911 0.137806 0.872460 Cs\n0.294089 0.862194 0.127540 Cs\n0.360346 0.373913 0.772457 La\n0.639654 0.626087 0.227543 La\n0.860346 0.626087 0.727543 La\n0.139654 0.373913 0.272457 La\n0.004350 0.665978 0.672949 H\n0.995650 0.334022 0.327051 H\n0.504350 0.334022 0.827051 H\n0.495650 0.665978 0.172949 H\n0.105310 0.258337 0.572127 H\n0.894690 0.741663 0.427873 H\n0.605310 0.741663 0.927873 H\n0.394690 0.258337 0.072127 H\n0.444540 0.305678 0.522020 H\n0.555460 0.694322 0.477980 H\n0.944540 0.694322 0.977980 H\n0.055460 0.305678 0.022020 H\n0.100783 0.874797 0.863944 H\n0.899217 0.125203 0.136056 H\n0.600783 0.125203 0.636056 H\n0.399217 0.874797 0.363944 H\n0.217792 0.378352 0.898692 S\n0.782208 0.621648 0.101308 S\n0.717792 0.621648 0.601308 S\n0.282208 0.378352 0.398692 S\n0.427260 0.810771 0.775914 S\n0.572740 0.189229 0.224086 S\n0.927260 0.189229 0.724086 S\n0.072740 0.810771 0.275914 S\n0.411899 0.657055 0.903175 O\n0.588101 0.342945 0.096825 O\n0.911899 0.342945 0.596825 O\n0.088101 0.657055 0.403175 O\n0.160568 0.406539 0.809087 O\n0.839432 0.593461 0.190913 O\n0.660568 0.593461 0.690913 O\n0.339432 0.406539 0.309087 O\n0.298580 0.361642 0.557103 O\n0.701420 0.638358 0.442897 O\n0.798580 0.638358 0.942897 O\n0.201420 0.361642 0.057103 O\n0.756998 0.814812 0.635312 O\n0.243002 0.185188 0.364688 O\n0.256998 0.185188 0.864688 O\n0.743002 0.814812 0.135312 O\n0.265412 0.560740 0.874753 O\n0.734588 0.439260 0.125247 O\n0.765412 0.439260 0.625247 O\n0.234588 0.560740 0.374753 O\n0.387007 0.008103 0.795418 O\n0.612993 0.991897 0.204582 O\n0.887007 0.991897 0.704582 O\n0.112993 0.008103 0.295418 O\n0.495231 0.860740 0.763483 O\n0.504769 0.139260 0.236517 O\n0.995231 0.139260 0.736517 O\n0.004769 0.860740 0.263483 O\n0.400236 0.700875 0.646815 O\n0.599764 0.299125 0.353185 O\n0.900236 0.299125 0.853185 O\n0.099764 0.700875 0.146815 O\n",
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"formula_full": "Cs4 La4 H16 S8 O32",
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{
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"created_at": "2022-09-04T14:40:23.338702Z",
"structure_string": "Li8 Fe10 Co4 O24\n1.0\n8.916391 0.000000 0.000000\n0.000000 5.228267 0.000000\n0.000000 1.581299 9.682575\nLi Fe Co O\n8 10 4 24\ndirect\n0.903471 0.016640 0.746932 Li\n0.917088 0.486950 0.257622 Li\n0.583882 0.761031 0.503124 Li\n0.589982 0.498102 0.256164 Li\n0.403471 0.983360 0.253068 Li\n0.417088 0.513050 0.742378 Li\n0.083882 0.238969 0.496876 Li\n0.089982 0.501898 0.743836 Li\n0.918826 0.255757 0.002623 Fe\n0.921667 0.750642 0.497338 Fe\n0.751505 0.996914 0.256816 Fe\n0.578999 0.240645 0.997015 Fe\n0.744371 0.510194 0.740603 Fe\n0.421667 0.249358 0.502662 Fe\n0.418826 0.744243 0.997377 Fe\n0.251505 0.003086 0.743184 Fe\n0.244371 0.489806 0.259397 Fe\n0.078999 0.759355 0.002985 Fe\n0.747897 0.245355 0.505537 Co\n0.746289 0.756480 0.993166 Co\n0.246289 0.243520 0.006834 Co\n0.247897 0.754645 0.494463 Co\n0.895552 0.125717 0.389694 O\n0.909444 0.893323 0.112974 O\n0.753448 0.153835 0.880208 O\n0.767698 0.852132 0.626598 O\n0.900848 0.381888 0.617892 O\n0.916831 0.611527 0.880498 O\n0.763660 0.651318 0.365554 O\n0.596843 0.136177 0.385684 O\n0.581404 0.887103 0.121159 O\n0.747624 0.352470 0.123639 O\n0.596995 0.385303 0.608781 O\n0.395552 0.874283 0.610306 O\n0.409444 0.106677 0.887026 O\n0.580476 0.596493 0.881319 O\n0.267698 0.147868 0.373402 O\n0.400848 0.618112 0.382108 O\n0.416831 0.388473 0.119502 O\n0.253448 0.846165 0.119792 O\n0.247624 0.647530 0.876361 O\n0.263660 0.348682 0.634446 O\n0.096843 0.863823 0.614316 O\n0.081404 0.112897 0.878841 O\n0.096995 0.614697 0.391219 O\n0.080476 0.403507 0.118681 O\n",
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{
"id": "mp-555474",
"created_at": "2022-09-04T14:40:23.338428Z",
"structure_string": "Sr2 Cl4 O8\n1.0\n3.028785 -6.650358 0.000000\n3.028785 6.650358 0.000000\n0.000000 0.000000 6.031479\nSr Cl O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.666724 0.333276 0.000000 Cl\n0.333276 0.666724 0.000000 Cl\n0.166724 0.833276 0.500000 Cl\n0.833276 0.166724 0.500000 Cl\n0.945550 0.745580 0.346824 O\n0.754420 0.554450 0.846824 O\n0.745580 0.945550 0.653176 O\n0.554450 0.754420 0.153176 O\n0.254420 0.054450 0.653176 O\n0.054450 0.254420 0.346824 O\n0.445550 0.245580 0.153176 O\n0.245580 0.445550 0.846824 O\n",
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