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{
"id": "mp-1392262",
"created_at": "2022-09-04T14:48:08.269971Z",
"structure_string": "Ca2 Mo4 O10\n1.0\n5.214574 0.000000 0.000000\n0.000000 3.584669 0.000000\n0.000000 3.519550 13.051567\nCa Mo O\n2 4 10\ndirect\n0.949225 0.000000 0.750000 Ca\n0.050775 0.000000 0.250000 Ca\n0.470923 0.647950 0.605648 Mo\n0.529077 0.352050 0.394352 Mo\n0.529077 0.647950 0.105648 Mo\n0.470923 0.352050 0.894352 Mo\n0.368120 0.500000 0.250000 O\n0.631880 0.500000 0.750000 O\n0.616426 0.185430 0.566348 O\n0.383574 0.814570 0.433652 O\n0.616426 0.814570 0.933652 O\n0.383574 0.185430 0.066348 O\n0.127542 0.376325 0.859461 O\n0.872458 0.623675 0.140539 O\n0.872458 0.376325 0.359461 O\n0.127542 0.623675 0.640539 O\n",
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"formula_full": "Ca2 Mo4 O10",
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{
"id": "mp-1099272",
"created_at": "2022-09-04T14:48:08.273687Z",
"structure_string": "K1 Mg6 Zn1\n1.0\n3.051361 -6.754008 0.000000\n3.051361 6.754008 0.000000\n0.000000 0.000000 5.163672\nK Mg Zn\n1 6 1\ndirect\n0.297936 0.702064 0.500000 K\n0.317438 0.191218 0.500000 Mg\n0.808782 0.682562 0.500000 Mg\n0.176714 0.311005 0.000000 Mg\n0.688995 0.823286 0.000000 Mg\n0.701147 0.298853 0.000000 Mg\n0.132858 0.867142 0.000000 Mg\n0.876133 0.123867 0.500000 Zn\n",
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"volume": 212.83537124599044,
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"formula_full": "K1 Mg6 Zn1",
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"updated_at": "2021-11-28T01:38:27.456000Z",
"spacegroup": 38
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{
"id": "mp-708997",
"created_at": "2022-09-04T14:48:08.275735Z",
"structure_string": "H52 C12 N4 F16\n1.0\n7.739209 0.000000 0.000000\n-0.120597 9.433238 0.000000\n-0.332208 -2.370269 10.574087\nH C N F\n52 12 4 16\ndirect\n0.754477 0.734265 0.876335 H\n0.245523 0.265735 0.123665 H\n0.780200 0.425355 0.877499 H\n0.219800 0.574645 0.122501 H\n0.939762 0.253182 0.952249 H\n0.060238 0.746818 0.047751 H\n0.597730 0.275228 0.964415 H\n0.402270 0.724772 0.035585 H\n0.740554 0.780630 0.205221 H\n0.259446 0.219370 0.794779 H\n0.730692 0.079699 0.314544 H\n0.269308 0.920301 0.685456 H\n0.748049 0.092162 0.529894 H\n0.251951 0.907838 0.470106 H\n0.749393 0.334370 0.459041 H\n0.250607 0.665630 0.540959 H\n0.592963 0.955434 0.914424 H\n0.407037 0.044566 0.085576 H\n0.723836 0.016262 0.802755 H\n0.276164 0.983738 0.197245 H\n0.822091 0.984682 0.947429 H\n0.177909 0.015318 0.052571 H\n0.637132 0.628545 0.666695 H\n0.362868 0.371455 0.333305 H\n0.598741 0.810962 0.648523 H\n0.401259 0.189038 0.351477 H\n0.488077 0.740935 0.765953 H\n0.511923 0.259065 0.234047 H\n0.023033 0.823414 0.819247 H\n0.976967 0.176586 0.180753 H\n0.918949 0.850644 0.676622 H\n0.081051 0.149356 0.323378 H\n0.938425 0.668957 0.701580 H\n0.061575 0.331043 0.298420 H\n0.010133 0.726774 0.291190 H\n0.989867 0.273226 0.708810 H\n0.899904 0.663850 0.412228 H\n0.100096 0.336150 0.587772 H\n0.893445 0.853426 0.405014 H\n0.106555 0.146574 0.594986 H\n0.580097 0.845319 0.394776 H\n0.419903 0.154681 0.605224 H\n0.569607 0.655761 0.398621 H\n0.430393 0.344239 0.601379 H\n0.466381 0.718560 0.270365 H\n0.533619 0.281440 0.729635 H\n0.622877 0.539813 0.126555 H\n0.377123 0.460187 0.873445 H\n0.742474 0.484322 0.253174 H\n0.257526 0.515678 0.746826 H\n0.854478 0.545946 0.131231 H\n0.145522 0.454054 0.868769 H\n0.720917 0.950355 0.874099 C\n0.279083 0.049645 0.125901 C\n0.608157 0.739502 0.715384 C\n0.391843 0.260498 0.284616 C\n0.921578 0.783254 0.746972 C\n0.078422 0.216746 0.253028 C\n0.896996 0.741372 0.350209 C\n0.103004 0.258628 0.649791 C\n0.576459 0.734317 0.337971 C\n0.423541 0.265683 0.662029 C\n0.739445 0.558187 0.187921 C\n0.260555 0.441813 0.812079 C\n0.751319 0.796530 0.809203 N\n0.248681 0.203470 0.190797 N\n0.738425 0.709600 0.265637 N\n0.261575 0.290400 0.734363 N\n0.770233 0.308992 0.938663 F\n0.229767 0.691008 0.061337 F\n0.790160 0.504782 0.829916 F\n0.209840 0.495218 0.170084 F\n0.060009 0.217167 0.954787 F\n0.939991 0.782833 0.045213 F\n0.473500 0.259210 0.980548 F\n0.526500 0.740790 0.019452 F\n0.752377 0.176185 0.437653 F\n0.247623 0.823815 0.562347 F\n0.714487 0.009780 0.231455 F\n0.285513 0.990220 0.768545 F\n0.745350 0.025120 0.590181 F\n0.254650 0.974880 0.409819 F\n0.744842 0.441440 0.469378 F\n0.255158 0.558560 0.530622 F\n",
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"elements": [
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"N",
"F"
],
"chemical_system": "C-F-H-N",
"density": 1.1971462519243132,
"density_atomic": 0.10881256298825481,
"volume": 771.9696852381552,
"volume_molar": 5.534416793996506,
"formula_full": "H52 C12 N4 F16",
"formula_reduced": "H13C3NF4",
"formula_anonymous": "AB3C4D13",
"energy": -422.64764271,
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"updated_at": "2021-11-28T01:38:26.534000Z",
"spacegroup": 2
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{
"id": "mp-19150",
"created_at": "2022-09-04T14:48:08.276256Z",
"structure_string": "Ba5 V5 O15\n1.0\n5.777930 0.000000 0.000000\n-2.888965 5.003834 0.000000\n0.000000 0.000000 11.740997\nBa V O\n5 5 15\ndirect\n0.666667 0.333334 0.594407 Ba\n0.333334 0.666667 0.405593 Ba\n0.666667 0.333334 0.210015 Ba\n0.333334 0.666667 0.789985 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 V\n0.666667 0.333334 0.908335 V\n0.333334 0.666667 0.091665 V\n0.000000 0.000000 0.276553 V\n0.000000 0.000000 0.723446 V\n0.850012 0.149989 0.399471 O\n0.850011 0.700023 0.399471 O\n0.299976 0.149989 0.399471 O\n0.700024 0.850012 0.600528 O\n0.149989 0.299978 0.600528 O\n0.149988 0.850012 0.600528 O\n0.833586 0.166413 0.800223 O\n0.833586 0.667173 0.800223 O\n0.332826 0.166413 0.800223 O\n0.667173 0.833586 0.199777 O\n0.500000 0.000000 0.000000 O\n0.999999 0.500000 0.000000 O\n0.166414 0.332827 0.199777 O\n0.166413 0.833586 0.199777 O\n0.500001 0.500000 0.000000 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Ba-O-V",
"density": 5.778850647108947,
"density_atomic": 0.07364781418611609,
"volume": 339.45338739887467,
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"formula_full": "Ba5 V5 O15",
"formula_reduced": "BaVO3",
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"energy": -199.9900702,
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{
"id": "mp-768836",
"created_at": "2022-09-04T14:48:08.280869Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n8.198722 0.000000 0.000000\n-1.991039 8.014063 0.000000\n-0.360774 -0.475270 8.324211\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.902269 0.858450 0.265902 Li\n0.387041 0.375152 0.248509 Li\n0.617760 0.124147 0.250622 Li\n0.380159 0.872564 0.752913 Li\n0.888987 0.341093 0.733959 Li\n0.612187 0.628451 0.745041 Li\n0.980813 0.230742 0.339427 Mn\n0.471415 0.728507 0.329118 Mn\n0.514544 0.269611 0.669831 Mn\n0.023020 0.775082 0.662359 Mn\n0.760607 0.509946 0.423127 P\n0.263532 0.015055 0.421036 P\n0.738905 0.982941 0.578646 P\n0.238208 0.495407 0.578516 P\n0.518466 0.764266 0.046249 C\n0.017430 0.270189 0.054905 C\n0.976437 0.734703 0.945181 C\n0.487405 0.227769 0.953240 C\n0.403870 0.643711 0.098397 O\n0.895447 0.155920 0.112888 O\n0.941401 0.718951 0.086659 O\n0.609832 0.861748 0.165427 O\n0.469109 0.212589 0.100818 O\n0.124093 0.349171 0.173868 O\n0.619665 0.551775 0.319449 O\n0.322058 0.891699 0.311311 O\n0.811273 0.365983 0.326614 O\n0.112936 0.058650 0.327736 O\n0.908981 0.669837 0.456017 O\n0.303356 0.546906 0.412466 O\n0.797371 0.040948 0.409308 O\n0.410444 0.175958 0.456107 O\n0.579267 0.834204 0.546555 O\n0.701412 0.451810 0.590630 O\n0.210750 0.945153 0.585663 O\n0.078302 0.347026 0.545352 O\n0.876717 0.925797 0.676299 O\n0.189269 0.640379 0.675782 O\n0.375401 0.450797 0.684688 O\n0.700453 0.128026 0.677008 O\n0.886526 0.638860 0.822645 O\n0.542146 0.789378 0.900924 O\n0.400829 0.122515 0.840285 O\n0.030396 0.302671 0.913193 O\n0.595004 0.352654 0.894222 O\n0.100687 0.846627 0.891107 O\n",
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"formula_full": "Li6 Mn4 P4 C4 O28",
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{
"id": "mp-1080346",
"created_at": "2022-09-04T14:48:08.281218Z",
"structure_string": "Ce3 Se6\n1.0\n-2.435640 -4.218653 0.000000\n-2.435640 4.218653 0.000000\n0.000000 0.000000 -12.065748\nCe Se\n3 6\ndirect\n0.657020 0.000012 0.000011 Ce\n0.342991 0.342980 0.333345 Ce\n0.999988 0.657009 0.666678 Ce\n0.324770 0.333728 0.084099 Se\n0.008958 0.675230 0.417433 Se\n0.666272 0.991042 0.750766 Se\n0.991045 0.666309 0.915923 Se\n0.333691 0.324735 0.582589 Se\n0.675265 0.008955 0.249256 Se\n",
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"formula_full": "Ce3 Se6",
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{
"id": "mp-777379",
"created_at": "2022-09-04T14:48:08.291299Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n3.245585 4.163283 -0.009394\n-3.245599 4.163294 0.009440\n-1.930761 0.000052 8.807188\nLi Cr P O\n2 2 4 14\ndirect\n0.691868 0.702106 0.002294 Li\n0.297886 0.308113 0.502302 Li\n0.677994 0.675214 0.500019 Cr\n0.324805 0.322009 0.000056 Cr\n0.211938 0.771021 0.702599 P\n0.228983 0.788061 0.202592 P\n0.784048 0.222429 0.796769 P\n0.777589 0.215963 0.296762 P\n0.382066 0.905933 0.609646 O\n0.057651 0.614802 0.611108 O\n0.374351 0.619958 0.857682 O\n0.094091 0.617924 0.109661 O\n0.385182 0.942353 0.111115 O\n0.380054 0.625657 0.357684 O\n0.983474 0.986576 0.747867 O\n0.013392 0.016477 0.247879 O\n0.624651 0.383465 0.643268 O\n0.604367 0.100453 0.889256 O\n0.952897 0.363381 0.889448 O\n0.616571 0.375371 0.143285 O\n0.899570 0.395613 0.389265 O\n0.636574 0.047122 0.389441 O\n",
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{
"id": "mp-756059",
"created_at": "2022-09-04T14:48:08.292481Z",
"structure_string": "Li1 Mn4 B4 O12\n1.0\n5.791377 0.000000 0.000000\n-2.496181 8.753714 0.000000\n-2.013459 -0.859608 4.859389\nLi Mn B O\n1 4 4 12\ndirect\n0.328339 0.806135 0.745880 Li\n0.737552 0.391145 0.746508 Mn\n0.755709 0.889560 0.280576 Mn\n0.272277 0.122001 0.765102 Mn\n0.247683 0.602495 0.226764 Mn\n0.753045 0.052740 0.791108 B\n0.734584 0.535664 0.271555 B\n0.254543 0.463266 0.711693 B\n0.255399 0.948299 0.224583 B\n0.892842 0.076994 0.621927 O\n0.866432 0.557486 0.094783 O\n0.720277 0.408289 0.389301 O\n0.646482 0.168620 0.831222 O\n0.618230 0.646627 0.299107 O\n0.283002 0.081628 0.119293 O\n0.699735 0.918618 0.885337 O\n0.367811 0.352318 0.678096 O\n0.320125 0.825402 0.131090 O\n0.278985 0.595525 0.602311 O\n0.122466 0.439090 0.887162 O\n0.175964 0.935105 0.444872 O\n",
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"formula_full": "Li1 Mn4 B4 O12",
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{
"id": "mp-1224249",
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"structure_string": "Ho4 Re1 Ge8\n1.0\n0.000000 0.000000 4.052272\n4.240842 0.000000 0.000000\n0.000000 15.892446 0.000000\nHo Re Ge\n4 1 8\ndirect\n0.250000 0.000000 0.093918 Ho\n0.250000 0.500000 0.609444 Ho\n0.750000 0.500000 0.401888 Ho\n0.750000 0.000000 0.895449 Ho\n0.250000 0.000000 0.309175 Re\n0.250000 0.000000 0.464237 Ge\n0.250000 0.500000 0.943290 Ge\n0.750000 0.500000 0.055251 Ge\n0.750000 0.000000 0.567512 Ge\n0.250000 0.500000 0.230383 Ge\n0.250000 0.000000 0.748461 Ge\n0.750000 0.000000 0.226721 Ge\n0.750000 0.500000 0.754270 Ge\n",
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},
{
"id": "mp-1099889",
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"structure_string": "Sr28 Ca4 Ti28 Mn4 O80\n1.0\n0.000612 -0.000690 11.236240\n11.367582 -0.001485 0.000523\n-5.686579 15.773797 -5.619026\nSr Ca Ti Mn O\n28 4 28 4 80\ndirect\n0.304451 0.060056 0.606843 Sr\n0.306340 0.559654 0.608926 Sr\n0.802956 0.055747 0.607674 Sr\n0.810224 0.564338 0.120333 Sr\n0.804775 0.567469 0.609528 Sr\n0.190497 0.437475 0.381822 Sr\n0.196461 0.438484 0.890158 Sr\n0.192704 0.936687 0.382503 Sr\n0.201276 0.937312 0.895271 Sr\n0.692225 0.436560 0.382836 Sr\n0.693385 0.437868 0.891939 Sr\n0.690771 0.937356 0.380219 Sr\n0.698435 0.942359 0.894004 Sr\n0.061639 0.311698 0.121671 Sr\n0.056365 0.299284 0.610033 Sr\n0.055359 0.791640 0.604001 Sr\n0.562301 0.308272 0.120810 Sr\n0.551766 0.298838 0.610862 Sr\n0.560579 0.806462 0.118880 Sr\n0.551938 0.798329 0.606412 Sr\n0.444116 0.196019 0.384287 Sr\n0.447346 0.204142 0.894875 Sr\n0.440996 0.693918 0.379067 Sr\n0.448221 0.702668 0.892702 Sr\n0.938332 0.190628 0.381148 Sr\n0.945219 0.198611 0.894118 Sr\n0.939107 0.691696 0.378451 Sr\n0.944836 0.709133 0.890694 Sr\n0.313611 0.063997 0.111934 Ca\n0.320308 0.567490 0.113017 Ca\n0.804289 0.061663 0.113117 Ca\n0.063060 0.791871 0.109912 Ca\n0.007904 0.005341 0.007710 Ti\n0.998607 0.996756 0.494392 Ti\n0.005634 0.502274 0.004618 Ti\n0.000463 0.497532 0.499600 Ti\n0.504193 0.002401 0.002955 Ti\n0.499160 0.998194 0.496169 Ti\n0.503019 0.501133 0.000701 Ti\n0.501922 0.500736 0.500659 Ti\n0.255008 0.253388 0.007880 Ti\n0.251486 0.250099 0.500341 Ti\n0.251784 0.749250 0.001096 Ti\n0.250065 0.748630 0.497582 Ti\n0.754647 0.250186 0.004854 Ti\n0.748638 0.247640 0.497202 Ti\n0.756217 0.751460 0.002720 Ti\n0.749009 0.749700 0.496014 Ti\n0.113929 0.099281 0.246144 Ti\n0.105934 0.084883 0.750689 Ti\n0.120963 0.611598 0.248962 Ti\n0.612500 0.114081 0.248563 Ti\n0.601400 0.098264 0.750756 Ti\n0.619694 0.619712 0.248521 Ti\n0.375686 0.390192 0.249565 Ti\n0.365342 0.885580 0.245992 Ti\n0.866401 0.385540 0.250067 Ti\n0.855157 0.409518 0.751375 Ti\n0.864647 0.888053 0.247247 Ti\n0.855504 0.895524 0.750879 Ti\n0.114919 0.595130 0.750657 Mn\n0.608756 0.610570 0.751861 Mn\n0.360388 0.406076 0.750934 Mn\n0.361519 0.899016 0.750550 Mn\n0.122745 0.122165 0.492932 O\n0.124437 0.121273 0.991825 O\n0.119918 0.618984 0.487819 O\n0.121109 0.622235 0.992602 O\n0.623421 0.123745 0.497302 O\n0.624573 0.122522 0.996728 O\n0.621661 0.621236 0.491650 O\n0.626397 0.625401 0.997172 O\n0.132619 0.379818 0.009890 O\n0.127269 0.374240 0.502290 O\n0.135105 0.881486 0.014328 O\n0.128352 0.877472 0.505821 O\n0.633891 0.380420 0.012695 O\n0.630564 0.378720 0.509296 O\n0.638768 0.886818 0.016552 O\n0.627015 0.877373 0.504323 O\n0.370861 0.119913 0.490474 O\n0.373073 0.121420 0.995072 O\n0.369417 0.618282 0.486020 O\n0.372783 0.620221 0.994534 O\n0.872471 0.121112 0.494989 O\n0.875455 0.121489 0.998892 O\n0.871368 0.619674 0.490574 O\n0.875068 0.621620 0.992768 O\n0.379983 0.381100 0.011196 O\n0.376039 0.375614 0.499618 O\n0.382033 0.883331 0.014181 O\n0.376148 0.876486 0.502057 O\n0.881663 0.378282 0.008367 O\n0.877486 0.377898 0.506771 O\n0.890144 0.884651 0.018265 O\n0.878196 0.877679 0.503692 O\n0.083326 0.095651 0.133363 O\n0.080014 0.091838 0.643042 O\n0.066973 0.587385 0.129654 O\n0.070309 0.582632 0.626270 O\n0.561500 0.085312 0.129521 O\n0.565738 0.079728 0.633742 O\n0.560778 0.583518 0.127923 O\n0.561011 0.581869 0.623394 O\n0.441526 0.414815 0.367250 O\n0.448674 0.417363 0.876123 O\n0.434797 0.924579 0.367885 O\n0.442514 0.916589 0.874222 O\n0.934040 0.412373 0.369080 O\n0.937827 0.398274 0.858407 O\n0.938148 0.925291 0.369154 O\n0.936425 0.922420 0.870346 O\n0.313194 0.286648 0.130700 O\n0.323077 0.296170 0.624229 O\n0.313282 0.783824 0.128713 O\n0.320770 0.794247 0.626827 O\n0.817635 0.287209 0.132187 O\n0.829817 0.292221 0.644526 O\n0.822558 0.793211 0.131137 O\n0.819995 0.805479 0.632635 O\n0.184563 0.194139 0.364205 O\n0.189900 0.200285 0.857713 O\n0.182359 0.704497 0.368355 O\n0.192388 0.709202 0.874444 O\n0.678323 0.195538 0.371876 O\n0.686870 0.196790 0.868421 O\n0.680365 0.700760 0.369608 O\n0.695977 0.715061 0.879066 O\n0.457916 0.024322 0.241213 O\n0.437369 0.071417 0.751311 O\n0.474967 0.516350 0.241525 O\n0.429479 0.575651 0.751632 O\n0.959628 0.032912 0.240642 O\n0.943529 0.053656 0.751647 O\n0.986384 0.506149 0.247660 O\n0.929573 0.551614 0.750969 O\n0.233710 0.482010 0.250669 O\n0.178602 0.426487 0.750415 O\n0.204867 0.955804 0.241053 O\n0.174828 0.936769 0.750165 O\n0.738374 0.496601 0.248989 O\n0.696262 0.444116 0.751845 O\n0.726437 0.990211 0.249771 O\n0.690991 0.952870 0.750479 O\n",
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"elements": [
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"O"
],
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"formula_full": "Sr28 Ca4 Ti28 Mn4 O80",
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{
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"structure_string": "Pm1 Bi1 Pd2\n1.0\n0.000000 3.520610 3.520610\n3.520610 0.000000 3.520610\n3.520610 3.520610 0.000000\nPm Bi Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
"id": "mp-1233500",
"created_at": "2022-09-04T14:48:08.302156Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.487719 -0.077870 0.230649\n2.450029 7.024784 0.179048\n2.937872 2.227044 9.453004\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.419637 0.493485 0.285768 K\n0.570393 0.464135 0.718747 K\n0.764708 0.864435 0.042065 Mg\n0.010828 0.479238 0.986255 Mn\n0.500183 0.990508 0.506681 Mn\n0.274479 0.126653 0.205056 P\n0.159497 0.313316 0.687996 P\n0.122021 0.896653 0.776068 P\n0.870643 0.104571 0.231594 P\n0.827928 0.680805 0.315922 P\n0.740083 0.886717 0.783569 P\n0.996180 0.492275 0.517456 H\n0.455207 0.030292 0.007713 H\n0.085650 0.035665 0.260612 O\n0.973906 0.429769 0.628309 O\n0.234971 0.325443 0.102394 O\n0.098138 0.111394 0.790118 O\n0.345019 0.105628 0.332622 O\n0.182076 0.406627 0.792246 O\n0.337895 0.268623 0.570424 O\n0.065774 0.782751 0.932571 O\n0.433454 0.973558 0.114777 O\n0.722467 0.148641 0.363444 O\n0.313371 0.822016 0.683487 O\n0.654288 0.053302 0.864372 O\n0.863096 0.252618 0.089865 O\n0.646983 0.716497 0.434095 O\n0.797515 0.611813 0.197972 O\n0.650892 0.890897 0.671005 O\n0.851474 0.908147 0.205565 O\n0.758919 0.695630 0.905705 O\n0.016100 0.580404 0.362314 O\n0.959930 0.914639 0.697496 O\n",
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]
}