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{
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{
"id": "mp-1211585",
"created_at": "2022-09-04T14:48:12.241805Z",
"structure_string": "K4 Li4 Gd4 F20\n1.0\n-6.109547 0.000000 2.578850\n0.094289 0.000000 -6.450472\n0.000000 -12.008210 0.000000\nK Li Gd F\n4 4 4 20\ndirect\n0.947144 0.963770 0.350017 K\n0.052856 0.036230 0.649983 K\n0.052856 0.536230 0.850017 K\n0.947144 0.463770 0.149983 K\n0.557414 0.961577 0.746073 Li\n0.442586 0.038423 0.253927 Li\n0.442586 0.538423 0.246073 Li\n0.557414 0.461577 0.753927 Li\n0.682071 0.820437 0.997674 Gd\n0.317929 0.179563 0.002326 Gd\n0.317929 0.679563 0.497674 Gd\n0.682071 0.320437 0.502326 Gd\n0.717970 0.775994 0.803036 F\n0.282030 0.224006 0.196964 F\n0.282030 0.724006 0.303036 F\n0.717970 0.275994 0.696964 F\n0.666345 0.952855 0.532271 F\n0.333655 0.047145 0.467729 F\n0.333655 0.547145 0.032271 F\n0.666345 0.452855 0.967729 F\n0.956347 0.674646 0.506549 F\n0.043653 0.325354 0.493451 F\n0.043653 0.825354 0.006549 F\n0.956347 0.174646 0.993451 F\n0.463756 0.965391 0.894532 F\n0.536244 0.034609 0.105468 F\n0.536244 0.534609 0.394532 F\n0.463756 0.465391 0.605468 F\n0.288343 0.781633 0.675757 F\n0.711657 0.218367 0.324243 F\n0.711657 0.718367 0.175757 F\n0.288343 0.281633 0.824243 F\n",
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"spacegroup": 14
},
{
"id": "mp-30565",
"created_at": "2022-09-04T14:48:12.244127Z",
"structure_string": "Th14 Co6\n1.0\n4.875791 -8.445117 0.000000\n4.875791 8.445117 0.000000\n0.000000 0.000000 6.184225\nTh Co\n14 6\ndirect\n0.333333 0.666667 0.049032 Th\n0.666667 0.333333 0.549032 Th\n0.126196 0.873804 0.244507 Th\n0.252393 0.126196 0.744507 Th\n0.873804 0.747607 0.744507 Th\n0.126196 0.252393 0.244507 Th\n0.747607 0.873804 0.244507 Th\n0.873804 0.126196 0.744507 Th\n0.544145 0.455855 0.049627 Th\n0.088289 0.544145 0.549627 Th\n0.455855 0.911711 0.549627 Th\n0.544145 0.088289 0.049627 Th\n0.911711 0.455855 0.049627 Th\n0.455855 0.544145 0.549627 Th\n0.814746 0.185254 0.299522 Co\n0.629493 0.814746 0.799522 Co\n0.185254 0.370507 0.799522 Co\n0.814746 0.629493 0.299522 Co\n0.370507 0.185254 0.299522 Co\n0.185254 0.814746 0.799522 Co\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Co-Th",
"density": 11.744720671883762,
"density_atomic": 0.03927027710314704,
"volume": 509.2910332022394,
"volume_molar": 15.335111448748597,
"formula_full": "Th14 Co6",
"formula_reduced": "Th7Co3",
"formula_anonymous": "A3B7",
"energy": -151.47686986,
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"updated_at": "2021-11-28T01:38:41.393000Z",
"spacegroup": 186
},
{
"id": "mp-23792",
"created_at": "2022-09-04T14:48:12.244679Z",
"structure_string": "Na2 Ca4 Si6 H2 O18\n1.0\n7.090316 0.000000 0.000000\n-0.055745 7.116022 0.000000\n-1.737781 -0.749305 7.861036\nNa Ca Si H O\n2 4 6 2 18\ndirect\n0.745495 0.659792 0.448710 Na\n0.254505 0.340208 0.551290 Na\n0.594477 0.142143 0.853830 Ca\n0.405523 0.857857 0.146170 Ca\n0.916417 0.857098 0.153844 Ca\n0.083583 0.142902 0.846156 Ca\n0.734564 0.144212 0.449466 Si\n0.048731 0.655667 0.786283 Si\n0.599965 0.664072 0.782120 Si\n0.400035 0.335928 0.217880 Si\n0.265436 0.855788 0.550534 Si\n0.951269 0.344333 0.213717 Si\n0.638187 0.530794 0.166357 H\n0.361813 0.469206 0.833643 H\n0.090741 0.727920 0.605435 O\n0.909259 0.272080 0.394565 O\n0.467073 0.729141 0.601688 O\n0.532927 0.270859 0.398312 O\n0.810643 0.615246 0.737121 O\n0.189357 0.384754 0.262879 O\n0.104995 0.822996 0.941051 O\n0.895005 0.177004 0.058949 O\n0.613514 0.826788 0.937671 O\n0.386486 0.173212 0.062329 O\n0.156493 0.458538 0.819396 O\n0.843507 0.541462 0.180604 O\n0.213315 0.871589 0.347959 O\n0.786685 0.128411 0.652041 O\n0.703413 0.944962 0.329804 O\n0.296587 0.055038 0.670196 O\n0.494290 0.539722 0.186507 O\n0.505710 0.460278 0.813493 O\n",
"nsites": 32,
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"elements": [
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"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Na-O-Si",
"density": 2.7833238004307446,
"density_atomic": 0.08068026572275246,
"volume": 396.62735011265283,
"volume_molar": 7.464205411388116,
"formula_full": "Na2 Ca4 Si6 H2 O18",
"formula_reduced": "NaCa2Si3HO9",
"formula_anonymous": "ABC2D3E9",
"energy": -238.42427427,
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"updated_at": "2021-11-28T01:38:29.168000Z",
"spacegroup": 2
},
{
"id": "mp-773498",
"created_at": "2022-09-04T14:48:12.245622Z",
"structure_string": "Na24 Sn8 O28\n1.0\n6.243186 0.000000 0.000000\n0.000000 9.351907 0.000000\n0.000000 8.193883 16.563745\nNa Sn O\n24 8 28\ndirect\n0.369911 0.650075 0.384443 Na\n0.697543 0.007502 0.042311 Na\n0.665604 0.873317 0.256649 Na\n0.279027 0.402759 0.801451 Na\n0.014847 0.821699 0.376416 Na\n0.647164 0.741710 0.485666 Na\n0.779027 0.597241 0.698549 Na\n0.147164 0.258290 0.014334 Na\n0.514847 0.178301 0.123584 Na\n0.165604 0.126683 0.243351 Na\n0.197543 0.992498 0.457689 Na\n0.869911 0.349925 0.115557 Na\n0.130089 0.650075 0.884443 Na\n0.802457 0.007502 0.542311 Na\n0.834396 0.873317 0.756649 Na\n0.485153 0.821699 0.876416 Na\n0.852836 0.741710 0.985666 Na\n0.220973 0.402759 0.301451 Na\n0.352836 0.258290 0.514334 Na\n0.985153 0.178301 0.623584 Na\n0.720973 0.597241 0.198549 Na\n0.334396 0.126683 0.743351 Na\n0.302457 0.992498 0.957689 Na\n0.630089 0.349925 0.615557 Na\n0.176498 0.841853 0.168627 Sn\n0.151922 0.563380 0.586002 Sn\n0.651922 0.436620 0.913998 Sn\n0.323502 0.841853 0.668627 Sn\n0.676498 0.158147 0.331373 Sn\n0.348078 0.563380 0.086002 Sn\n0.848078 0.436620 0.413998 Sn\n0.823502 0.158147 0.831373 Sn\n0.862948 0.842060 0.159162 O\n0.733048 0.654263 0.380628 O\n0.325919 0.014353 0.076495 O\n0.838289 0.559201 0.588257 O\n0.273043 0.868803 0.264430 O\n0.713767 0.375106 0.820570 O\n0.275278 0.728666 0.485058 O\n0.213767 0.624894 0.679430 O\n0.338289 0.440799 0.911743 O\n0.775278 0.271334 0.014942 O\n0.773043 0.131197 0.235570 O\n0.825919 0.985647 0.423505 O\n0.637052 0.842060 0.659162 O\n0.233048 0.345737 0.119372 O\n0.766952 0.654263 0.880628 O\n0.362948 0.157940 0.340838 O\n0.174081 0.014353 0.576495 O\n0.226957 0.868803 0.764430 O\n0.224722 0.728666 0.985058 O\n0.661711 0.559201 0.088257 O\n0.786233 0.375106 0.320570 O\n0.724722 0.271334 0.514942 O\n0.286233 0.624894 0.179430 O\n0.726957 0.131197 0.735570 O\n0.161711 0.440799 0.411743 O\n0.674081 0.985647 0.923505 O\n0.266952 0.345737 0.619372 O\n0.137052 0.157940 0.840838 O\n",
"nsites": 60,
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],
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"density": 3.347256588623389,
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"volume": 967.0857612376598,
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"formula_full": "Na24 Sn8 O28",
"formula_reduced": "Na6Sn2O7",
"formula_anonymous": "A2B6C7",
"energy": -315.04692912,
"energy_per_atom": -5.250782152,
"energy_above_hull": null,
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"spacegroup": 14
},
{
"id": "mp-1185074",
"created_at": "2022-09-04T14:48:12.363009Z",
"structure_string": "La1 Nd3\n1.0\n5.261053 0.000000 0.000000\n0.000000 5.261053 0.000000\n0.000000 0.000000 5.261053\nLa Nd\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.518492898004128,
"density_atomic": 0.027468943785342658,
"volume": 145.61899544657365,
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"energy": -19.17586462,
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{
"id": "mp-757733",
"created_at": "2022-09-04T14:48:12.241644Z",
"structure_string": "Li8 Cr4 Si4 O16\n1.0\n4.745092 0.000000 0.000000\n0.000000 7.111380 0.000000\n0.000000 0.256860 10.643244\nLi Cr Si O\n8 4 4 16\ndirect\n0.692006 0.000214 0.582753 Li\n0.807994 0.000214 0.082753 Li\n0.182065 0.809867 0.672586 Li\n0.317935 0.809867 0.172586 Li\n0.682065 0.190133 0.827414 Li\n0.817935 0.190133 0.327414 Li\n0.192006 0.999786 0.917247 Li\n0.307994 0.999786 0.417247 Li\n0.220313 0.496314 0.885582 Cr\n0.279687 0.496314 0.385582 Cr\n0.720313 0.503686 0.614418 Cr\n0.779687 0.503686 0.114418 Cr\n0.676388 0.766938 0.835673 Si\n0.823612 0.766938 0.335673 Si\n0.176388 0.233062 0.664327 Si\n0.323612 0.233062 0.164327 Si\n0.787232 0.953259 0.904140 O\n0.712768 0.953259 0.404140 O\n0.327031 0.764298 0.844240 O\n0.172969 0.764298 0.344240 O\n0.767910 0.768323 0.684265 O\n0.732090 0.768323 0.184265 O\n0.772944 0.555525 0.897192 O\n0.727056 0.555525 0.397192 O\n0.272944 0.444475 0.602808 O\n0.227056 0.444475 0.102808 O\n0.267910 0.231677 0.815735 O\n0.232090 0.231677 0.315735 O\n0.827031 0.235702 0.655760 O\n0.672969 0.235702 0.155760 O\n0.287232 0.046741 0.595860 O\n0.212768 0.046741 0.095860 O\n",
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"formula_full": "Li8 Cr4 Si4 O16",
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{
"id": "mp-1234973",
"created_at": "2022-09-04T14:48:12.244402Z",
"structure_string": "Mg1 Co5 P8 O28\n1.0\n7.319774 -0.067692 0.234270\n-0.571352 7.901350 -0.083837\n0.333306 -2.940587 9.771345\nMg Co P O\n1 5 8 28\ndirect\n0.996767 0.199986 0.612588 Mg\n0.261586 0.871803 0.601134 Co\n0.242694 0.830561 0.064363 Co\n0.492998 0.494659 0.994240 Co\n0.734288 0.151374 0.945749 Co\n0.720904 0.127191 0.383472 Co\n0.154775 0.201527 0.035211 P\n0.163658 0.172911 0.314820 P\n0.292115 0.541758 0.742430 P\n0.467329 0.749845 0.305609 P\n0.537478 0.250961 0.685973 P\n0.719953 0.453369 0.244014 P\n0.844624 0.846529 0.696802 P\n0.836802 0.787988 0.969396 P\n0.997314 0.764814 0.051991 O\n0.986895 0.131918 0.402128 O\n0.127031 0.410954 0.721318 O\n0.075890 0.224146 0.189520 O\n0.291161 0.357867 0.036897 O\n0.282817 0.315400 0.403699 O\n0.294810 0.689328 0.679644 O\n0.305836 0.779612 0.405277 O\n0.332402 0.620681 0.900153 O\n0.383695 0.111126 0.640428 O\n0.247731 0.024310 0.980097 O\n0.415058 0.707122 0.152457 O\n0.256907 0.000012 0.242155 O\n0.474821 0.435358 0.677661 O\n0.553937 0.576169 0.313462 O\n0.696065 0.975287 0.775740 O\n0.588909 0.289202 0.838091 O\n0.745293 0.963880 0.035551 O\n0.620536 0.901770 0.337532 O\n0.650292 0.355884 0.093983 O\n0.715581 0.214639 0.591051 O\n0.695468 0.310589 0.321625 O\n0.778414 0.691254 0.586250 O\n0.702419 0.627074 0.954017 O\n0.926101 0.784464 0.821788 O\n0.899794 0.551837 0.248253 O\n0.008348 0.966270 0.656321 O\n0.989435 0.213571 0.953361 O\n",
"nsites": 42,
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"formula_full": "Mg1 Co5 P8 O28",
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},
{
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{
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}