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{
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"structure_string": "Zr10 Cr1 Sb5\n1.0\n0.000000 0.000000 5.583447\n-5.616245 5.616245 2.791724\n-5.616245 -5.616245 -2.791724\nZr Cr Sb\n10 1 5\ndirect\n0.411308 0.863548 0.709816 Zr\n0.565040 0.136452 0.290184 Zr\n0.934960 0.290184 0.136452 Zr\n0.088692 0.709816 0.863548 Zr\n0.701492 0.709816 0.136452 Zr\n0.274856 0.290184 0.863548 Zr\n0.798508 0.136452 0.709816 Zr\n0.225144 0.863548 0.290184 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.250000 0.000000 0.000000 Cr\n0.336794 0.500000 0.173588 Sb\n0.663206 0.500000 0.826412 Sb\n0.836794 0.826412 0.500000 Sb\n0.163206 0.173588 0.500000 Sb\n0.750000 0.000000 0.000000 Sb\n",
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{
"id": "mp-3408",
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"structure_string": "Ce2 Al2 O6\n1.0\n4.642978 -2.686120 0.000000\n4.642978 2.686120 0.000000\n3.088967 0.000000 4.385290\nCe Al O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.750000 Ce\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.793998 0.706002 O\n0.706002 0.250000 0.793998 O\n0.793998 0.706002 0.250000 O\n0.750000 0.206002 0.293998 O\n0.206002 0.293998 0.750000 O\n0.293998 0.750000 0.206002 O\n",
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"formula_full": "Ce2 Al2 O6",
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"updated_at": "2021-11-28T01:34:41.020000Z",
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},
{
"id": "mp-1196295",
"created_at": "2022-09-04T14:39:06.137978Z",
"structure_string": "Mo8 N12 O16 F20\n1.0\n6.495068 0.000000 0.000000\n0.000000 9.837715 0.000000\n0.000000 0.000000 15.433967\nMo N O F\n8 12 16 20\ndirect\n0.500000 0.447873 0.829801 Mo\n0.500000 0.552127 0.170199 Mo\n0.000000 0.052127 0.329801 Mo\n0.000000 0.947873 0.670199 Mo\n0.500000 0.233423 0.973287 Mo\n0.500000 0.766577 0.026713 Mo\n0.000000 0.266577 0.473287 Mo\n0.000000 0.733423 0.526713 Mo\n0.000000 0.613376 0.917913 N\n0.000000 0.386624 0.082087 N\n0.500000 0.886624 0.417913 N\n0.500000 0.113376 0.582087 N\n0.500000 0.162593 0.216801 N\n0.500000 0.837407 0.783199 N\n0.000000 0.337407 0.716801 N\n0.000000 0.662593 0.283199 N\n0.000000 0.936658 0.104831 N\n0.000000 0.063342 0.895169 N\n0.500000 0.563342 0.604831 N\n0.500000 0.436658 0.395169 N\n0.690630 0.356487 0.911026 O\n0.690630 0.643513 0.088974 O\n0.809370 0.143513 0.411026 O\n0.809370 0.856487 0.588974 O\n0.309370 0.643513 0.088974 O\n0.309370 0.356487 0.911026 O\n0.190630 0.856487 0.588974 O\n0.190630 0.143513 0.411026 O\n0.500000 0.323978 0.752056 O\n0.500000 0.676022 0.247944 O\n0.000000 0.176022 0.252056 O\n0.000000 0.823978 0.747944 O\n0.500000 0.106143 0.897813 O\n0.500000 0.893857 0.102187 O\n0.000000 0.393857 0.397813 O\n0.000000 0.606143 0.602187 O\n0.717311 0.556150 0.785576 F\n0.717311 0.443850 0.214424 F\n0.782689 0.943850 0.285576 F\n0.782689 0.056150 0.714424 F\n0.282689 0.443850 0.214424 F\n0.282689 0.556150 0.785576 F\n0.217311 0.056150 0.714424 F\n0.217311 0.943850 0.285576 F\n0.281078 0.168312 0.043045 F\n0.281078 0.831688 0.956955 F\n0.218922 0.331688 0.543045 F\n0.218922 0.668312 0.456955 F\n0.718922 0.831688 0.956955 F\n0.718922 0.168312 0.043045 F\n0.781078 0.668312 0.456955 F\n0.781078 0.331688 0.543045 F\n0.500000 0.394758 0.069856 F\n0.500000 0.605242 0.930144 F\n0.000000 0.105242 0.569856 F\n0.000000 0.894758 0.430144 F\n",
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"elements": [
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"O",
"F"
],
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"volume": 986.1784462596746,
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"formula_full": "Mo8 N12 O16 F20",
"formula_reduced": "Mo2N3O4F5",
"formula_anonymous": "A2B3C4D5",
"energy": -333.33249751,
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"spacegroup": 58
},
{
"id": "mp-1213767",
"created_at": "2022-09-04T14:39:07.978139Z",
"structure_string": "Ce2 Zr4 F22\n1.0\n-3.954600 5.109333 5.589053\n3.954600 -5.109333 5.589053\n3.954600 5.109333 -5.589053\nCe Zr F\n2 4 22\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.680595 0.633555 0.314150 Zr\n0.319405 0.366445 0.685850 Zr\n0.180595 0.866445 0.047040 Zr\n0.819405 0.133555 0.952960 Zr\n0.705931 0.893984 0.340701 F\n0.294069 0.106016 0.659299 F\n0.553282 0.365230 0.659299 F\n0.946718 0.606016 0.811947 F\n0.446718 0.634770 0.340701 F\n0.053282 0.393984 0.188053 F\n0.794069 0.134770 0.188053 F\n0.205931 0.865230 0.811947 F\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.779246 0.870830 0.650076 F\n0.220754 0.129170 0.349924 F\n0.279246 0.629170 0.908416 F\n0.720754 0.370830 0.091584 F\n0.951349 0.737780 0.416571 F\n0.048651 0.262220 0.583429 F\n0.321209 0.534778 0.583429 F\n0.178791 0.762220 0.213569 F\n0.678791 0.465222 0.416571 F\n0.821209 0.237780 0.786431 F\n0.548651 0.965222 0.786431 F\n0.451349 0.034778 0.213569 F\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ce-F-Zr",
"density": 3.908006820773247,
"density_atomic": 0.061985918560474015,
"volume": 451.71549684599654,
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"formula_full": "Ce2 Zr4 F22",
"formula_reduced": "CeZr2F11",
"formula_anonymous": "AB2C11",
"energy": -203.61488308,
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"updated_at": "2021-11-28T01:34:30.468000Z",
"spacegroup": 72
},
{
"id": "mp-1179935",
"created_at": "2022-09-04T14:39:06.674056Z",
"structure_string": "Rb8 Ce2 H24 C6 O34\n1.0\n8.873841 -0.126719 3.022734\n0.774549 10.684464 5.215428\n-0.646342 0.933870 11.742379\nRb Ce H C O\n8 2 24 6 34\ndirect\n0.275329 0.651873 0.079381 Rb\n0.724671 0.348127 0.920619 Rb\n0.288513 0.967685 0.567902 Rb\n0.711487 0.032315 0.432098 Rb\n0.147326 0.920874 0.251462 Rb\n0.852674 0.079126 0.748538 Rb\n0.731397 0.486856 0.305574 Rb\n0.268603 0.513144 0.694426 Rb\n0.882660 0.614343 0.542331 Ce\n0.117340 0.385657 0.457669 Ce\n0.533876 0.731576 0.109237 H\n0.517690 0.953963 0.262408 H\n0.496464 0.830242 0.800167 H\n0.692860 0.598238 0.973601 H\n0.307140 0.401762 0.026399 H\n0.948167 0.705280 0.036986 H\n0.482310 0.046037 0.737592 H\n0.209302 0.987652 0.919983 H\n0.959922 0.505958 0.743289 H\n0.546491 0.746509 0.160429 H\n0.074077 0.898615 0.984020 H\n0.967427 0.792653 0.878853 H\n0.429891 0.706268 0.435561 H\n0.570109 0.293732 0.564439 H\n0.736152 0.808459 0.743865 H\n0.925923 0.101385 0.015980 H\n0.051833 0.294720 0.963014 H\n0.032573 0.207347 0.121147 H\n0.466124 0.268424 0.890763 H\n0.263848 0.191541 0.256135 H\n0.790698 0.012348 0.080017 H\n0.040079 0.494042 0.256711 H\n0.453509 0.253491 0.839571 H\n0.503536 0.169758 0.199833 H\n0.047697 0.206012 0.345410 C\n0.444084 0.321607 0.321712 C\n0.952303 0.793988 0.654590 C\n0.242668 0.195460 0.685602 C\n0.757332 0.804540 0.314398 C\n0.555916 0.678393 0.678288 C\n0.689551 0.891356 0.223019 O\n0.808491 0.762840 0.693613 O\n0.997552 0.850012 0.704145 O\n0.191509 0.237160 0.306387 O\n0.913398 0.382484 0.635786 O\n0.002448 0.149988 0.295855 O\n0.632492 0.572589 0.687626 O\n0.417886 0.986979 0.297908 O\n0.534940 0.345620 0.198097 O\n0.582114 0.013021 0.702092 O\n0.047593 0.205438 0.035336 O\n0.852424 0.834143 0.358150 O\n0.310449 0.108644 0.776981 O\n0.406112 0.125346 0.195228 O\n0.263436 0.319133 0.628227 O\n0.556463 0.787226 0.578514 O\n0.029856 0.761544 0.566995 O\n0.147576 0.165857 0.641850 O\n0.086602 0.617516 0.364214 O\n0.841823 0.083035 0.994434 O\n0.443537 0.212774 0.421486 O\n0.139473 0.559726 0.488882 O\n0.860527 0.440274 0.511118 O\n0.611231 0.226257 0.196931 O\n0.736564 0.680867 0.371773 O\n0.158177 0.916965 0.005566 O\n0.465060 0.654380 0.801903 O\n0.434250 0.989066 0.022932 O\n0.565750 0.010934 0.977068 O\n0.593888 0.874654 0.804772 O\n0.388769 0.773743 0.803069 O\n0.367508 0.427411 0.312374 O\n0.970144 0.238456 0.433005 O\n0.952407 0.794562 0.964664 O\n",
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"volume": 1094.7414269839996,
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"formula_full": "Rb8 Ce2 H24 C6 O34",
"formula_reduced": "Rb4CeH12C3O17",
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"energy": -421.15403977,
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"spacegroup": 2
},
{
"id": "mp-1286964",
"created_at": "2022-09-04T14:39:08.016149Z",
"structure_string": "Li4 V6 O12\n1.0\n1.488666 -2.591762 -0.006208\n1.425527 -0.925187 -9.856608\n7.442902 2.589499 0.059702\nLi V O\n4 6 12\ndirect\n0.996379 0.997995 0.008572 Li\n0.992685 0.497359 0.518750 Li\n0.673937 0.002206 0.649195 Li\n0.670513 0.502095 0.158235 Li\n0.998326 0.259487 0.749438 V\n0.668266 0.240505 0.417318 V\n0.674383 0.735255 0.917206 V\n0.334114 0.749668 0.582050 V\n0.333083 0.250087 0.083388 V\n0.991829 0.765290 0.249448 V\n0.487480 0.645634 0.380749 O\n0.496385 0.142494 0.874745 O\n0.179899 0.853653 0.785438 O\n0.170337 0.357426 0.292005 O\n0.816556 0.143893 0.186997 O\n0.834905 0.642598 0.690931 O\n0.831959 0.857740 0.474707 O\n0.850040 0.356089 0.979734 O\n0.155708 0.138081 0.548078 O\n0.156507 0.637386 0.052746 O\n0.510906 0.362007 0.618746 O\n0.509135 0.863054 0.114856 O\n",
"nsites": 22,
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"volume": 228.2051548748169,
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"formula_full": "Li4 V6 O12",
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},
{
"id": "mp-1262781",
"created_at": "2022-09-04T14:39:08.017534Z",
"structure_string": "Zn6 Fe4 Si8 O28\n1.0\n3.902670 8.239095 0.000000\n-3.902670 8.239095 0.000000\n0.000000 5.314108 8.346359\nZn Fe Si O\n6 4 8 28\ndirect\n0.058099 0.280490 0.097601 Zn\n0.719510 0.941901 0.402399 Zn\n0.280490 0.058099 0.597601 Zn\n0.394480 0.605520 0.750000 Zn\n0.941901 0.719510 0.902399 Zn\n0.605520 0.394480 0.250000 Zn\n0.794338 0.205662 0.750000 Fe\n0.205662 0.794338 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.530873 0.100977 0.709427 Si\n0.100977 0.530873 0.209427 Si\n0.518489 0.241829 0.102647 Si\n0.241829 0.518489 0.602647 Si\n0.899023 0.469127 0.790573 Si\n0.481511 0.758171 0.897353 Si\n0.758171 0.481511 0.397353 Si\n0.469127 0.899023 0.290573 Si\n0.834015 0.300284 0.330200 O\n0.956945 0.882607 0.416589 O\n0.458650 0.639394 0.087112 O\n0.882607 0.956945 0.916589 O\n0.251692 0.944106 0.323017 O\n0.059115 0.505487 0.625805 O\n0.639394 0.458650 0.587112 O\n0.055894 0.748308 0.176983 O\n0.940885 0.494513 0.374195 O\n0.633775 0.675821 0.266964 O\n0.043055 0.117393 0.583411 O\n0.748308 0.055894 0.676983 O\n0.494513 0.940885 0.874195 O\n0.300284 0.834015 0.830200 O\n0.675821 0.633775 0.766964 O\n0.944106 0.251692 0.823017 O\n0.903631 0.506460 0.933888 O\n0.366225 0.324179 0.733036 O\n0.493540 0.096369 0.566112 O\n0.324179 0.366225 0.233036 O\n0.505487 0.059115 0.125805 O\n0.117393 0.043055 0.083411 O\n0.506460 0.903631 0.433888 O\n0.541350 0.360606 0.912888 O\n0.096369 0.493540 0.066112 O\n0.360606 0.541350 0.412888 O\n0.699716 0.165985 0.169800 O\n0.165985 0.699716 0.669800 O\n",
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},
{
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"created_at": "2022-09-04T14:39:08.014195Z",
"structure_string": "Er3 Ni9\n1.0\n8.187004 -2.464951 0.000000\n8.187004 2.464951 0.000000\n7.444854 0.000000 4.204422\nEr Ni\n3 9\ndirect\n0.000000 0.000000 0.000000 Er\n0.861391 0.861391 0.861391 Er\n0.138609 0.138609 0.138609 Er\n0.500000 0.500000 0.500000 Ni\n0.666887 0.666887 0.666887 Ni\n0.333113 0.333113 0.333113 Ni\n0.416940 0.919295 0.416940 Ni\n0.416940 0.416940 0.919295 Ni\n0.919295 0.416940 0.416940 Ni\n0.583060 0.080705 0.583060 Ni\n0.583060 0.583060 0.080705 Ni\n0.080705 0.583060 0.583060 Ni\n",
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"formula_full": "Er3 Ni9",
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