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{
"id": "mp-777800",
"created_at": "2022-09-04T14:40:17.549348Z",
"structure_string": "Fe4 O6 F2\n1.0\n3.019483 4.699556 0.000000\n-3.019483 4.699556 0.000000\n0.000000 0.304499 4.689874\nFe O F\n4 6 2\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.162112 0.162112 0.819004 O\n0.153570 0.652297 0.695015 O\n0.652297 0.153570 0.695015 O\n0.846430 0.347703 0.304985 O\n0.347703 0.846430 0.304985 O\n0.837888 0.837888 0.180996 O\n0.648013 0.648013 0.799829 F\n0.351987 0.351987 0.200171 F\n",
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"spacegroup": 12
},
{
"id": "mp-1233372",
"created_at": "2022-09-04T14:40:17.550655Z",
"structure_string": "Ca1 Ga4 W2 O12\n1.0\n4.844862 0.000008 -0.000041\n0.000008 4.844823 -0.000042\n-0.000078 -0.000080 9.205194\nCa Ga W O\n1 4 2 12\ndirect\n0.500006 0.000004 0.250018 Ca\n0.000008 0.999999 0.353364 Ga\n0.000017 0.000020 0.669487 Ga\n0.500013 0.500001 0.146635 Ga\n0.500033 0.500027 0.830499 Ga\n0.000031 0.000034 0.991621 W\n0.500011 0.500013 0.508380 W\n0.164877 0.215266 0.161711 O\n0.188224 0.197688 0.831837 O\n0.222567 0.181504 0.497487 O\n0.318529 0.722576 0.002514 O\n0.284773 0.664836 0.338288 O\n0.302346 0.688209 0.668164 O\n0.715245 0.335196 0.338277 O\n0.697696 0.311826 0.668161 O\n0.681538 0.277493 0.002503 O\n0.777457 0.818525 0.497491 O\n0.835203 0.784829 0.161726 O\n0.811827 0.802358 0.831838 O\n",
"nsites": 19,
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"density_atomic": 0.08793491109881664,
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"formula_full": "Ca1 Ga4 W2 O12",
"formula_reduced": "CaGa4(WO6)2",
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"updated_at": "2021-11-28T01:35:00.463000Z",
"spacegroup": 81
},
{
"id": "mp-759032",
"created_at": "2022-09-04T14:40:17.552015Z",
"structure_string": "Li8 Mn8 F24\n1.0\n12.016247 0.000000 0.000000\n0.000000 5.565437 0.000000\n0.000000 1.752205 7.523529\nLi Mn F\n8 8 24\ndirect\n0.158141 0.461262 0.984910 Li\n0.516954 0.881692 0.717887 Li\n0.016954 0.118308 0.782113 Li\n0.658141 0.538738 0.515090 Li\n0.341859 0.461262 0.484910 Li\n0.983046 0.881692 0.217887 Li\n0.483046 0.118308 0.282113 Li\n0.841859 0.538738 0.015090 Li\n0.437656 0.318403 0.879179 Mn\n0.761230 0.087511 0.887059 Mn\n0.261230 0.912489 0.612941 Mn\n0.937656 0.681597 0.620821 Mn\n0.062344 0.318403 0.379179 Mn\n0.738770 0.087511 0.387059 Mn\n0.238770 0.912489 0.112941 Mn\n0.562344 0.681597 0.120821 Mn\n0.264451 0.249147 0.918651 F\n0.230589 0.768411 0.881983 F\n0.571211 0.584662 0.864447 F\n0.897045 0.364897 0.840139 F\n0.911727 0.856447 0.864912 F\n0.579935 0.066404 0.887216 F\n0.079935 0.933596 0.612784 F\n0.411727 0.143553 0.635088 F\n0.397045 0.635103 0.659861 F\n0.071211 0.415338 0.635553 F\n0.730589 0.231589 0.618017 F\n0.764451 0.750853 0.581349 F\n0.235549 0.249147 0.418651 F\n0.269411 0.768411 0.381983 F\n0.928789 0.584662 0.364447 F\n0.602955 0.364897 0.340139 F\n0.588273 0.856447 0.364912 F\n0.920065 0.066404 0.387216 F\n0.420065 0.933596 0.112784 F\n0.088273 0.143553 0.135088 F\n0.102955 0.635103 0.159861 F\n0.428789 0.415338 0.135553 F\n0.769411 0.231589 0.118017 F\n0.735549 0.750853 0.081349 F\n",
"nsites": 40,
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"elements": [
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"F"
],
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"density": 3.138608698124928,
"density_atomic": 0.07950057580087865,
"volume": 503.14100994923757,
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"formula_full": "Li8 Mn8 F24",
"formula_reduced": "LiMnF3",
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"energy": -252.60813835,
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"spacegroup": 14
},
{
"id": "mp-18203",
"created_at": "2022-09-04T14:40:17.552545Z",
"structure_string": "K2 Ge4 P6 O24\n1.0\n7.974858 -4.065751 0.000000\n7.974858 4.065751 0.000000\n5.902053 0.000000 6.730117\nK Ge P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.147978 0.147978 0.147978 Ge\n0.852022 0.852022 0.852022 Ge\n0.347187 0.347187 0.347187 Ge\n0.652813 0.652813 0.652813 Ge\n0.251650 0.533907 0.966161 P\n0.533907 0.966161 0.251650 P\n0.966161 0.251650 0.533907 P\n0.748350 0.466093 0.033839 P\n0.466093 0.033839 0.748350 P\n0.033839 0.748350 0.466093 P\n0.813029 0.463594 0.528109 O\n0.463594 0.528109 0.813029 O\n0.528109 0.813029 0.463594 O\n0.186971 0.536406 0.471891 O\n0.536406 0.471891 0.186971 O\n0.471891 0.186971 0.536406 O\n0.904848 0.267893 0.112081 O\n0.267893 0.112081 0.904848 O\n0.112081 0.904848 0.267893 O\n0.095152 0.732107 0.887919 O\n0.732107 0.887919 0.095152 O\n0.887919 0.095152 0.732107 O\n0.016334 0.768060 0.636143 O\n0.636143 0.016334 0.768060 O\n0.768060 0.636143 0.016334 O\n0.983666 0.231940 0.363856 O\n0.363857 0.983666 0.231940 O\n0.231940 0.363856 0.983666 O\n0.521861 0.164790 0.214988 O\n0.214988 0.521861 0.164790 O\n0.164790 0.214988 0.521861 O\n0.478139 0.835210 0.785012 O\n0.785012 0.478139 0.835210 O\n0.835210 0.785012 0.478139 O\n",
"nsites": 36,
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"elements": [
"K",
"Ge",
"P",
"O"
],
"chemical_system": "Ge-K-O-P",
"density": 3.5711348915658685,
"density_atomic": 0.08248712263424648,
"volume": 436.4317586834305,
"volume_molar": 7.300704119238807,
"formula_full": "K2 Ge4 P6 O24",
"formula_reduced": "KGe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -261.28417337,
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"spacegroup": 148
},
{
"id": "mp-1210413",
"created_at": "2022-09-04T14:40:17.558997Z",
"structure_string": "Pr46 Cd8 Rh14\n1.0\n5.031828 -8.715382 0.000000\n5.031828 8.715382 0.000000\n0.000000 0.000000 22.830789\nPr Cd Rh\n46 8 14\ndirect\n0.206879 0.413758 0.720542 Pr\n0.206879 0.793121 0.720542 Pr\n0.793121 0.586242 0.220542 Pr\n0.586242 0.793121 0.720542 Pr\n0.793121 0.206879 0.220542 Pr\n0.413758 0.206879 0.220542 Pr\n0.793614 0.587229 0.946940 Pr\n0.793614 0.206386 0.946940 Pr\n0.206386 0.412771 0.446940 Pr\n0.412771 0.206386 0.946940 Pr\n0.206386 0.793614 0.446940 Pr\n0.587229 0.793614 0.446940 Pr\n0.209960 0.419921 0.989758 Pr\n0.209960 0.790040 0.989758 Pr\n0.790040 0.580079 0.489758 Pr\n0.580079 0.790040 0.989758 Pr\n0.790040 0.209960 0.489758 Pr\n0.419921 0.209960 0.489758 Pr\n0.872854 0.745709 0.635578 Pr\n0.872854 0.127146 0.635578 Pr\n0.127146 0.254291 0.135578 Pr\n0.254291 0.127146 0.635578 Pr\n0.127146 0.872854 0.135578 Pr\n0.745709 0.872854 0.135578 Pr\n0.459138 0.918275 0.856336 Pr\n0.459138 0.540862 0.856336 Pr\n0.540862 0.081725 0.356336 Pr\n0.081725 0.540862 0.856336 Pr\n0.540862 0.459138 0.356336 Pr\n0.918275 0.459138 0.356336 Pr\n0.000000 0.000000 0.997239 Pr\n0.000000 0.000000 0.497238 Pr\n0.460196 0.920393 0.585081 Pr\n0.460196 0.539804 0.585081 Pr\n0.539804 0.079607 0.085081 Pr\n0.079607 0.539804 0.585081 Pr\n0.539804 0.460196 0.085081 Pr\n0.920393 0.460196 0.085081 Pr\n0.798504 0.597009 0.782406 Pr\n0.798504 0.201496 0.782406 Pr\n0.201496 0.402991 0.282406 Pr\n0.402991 0.201496 0.782406 Pr\n0.201496 0.798504 0.282406 Pr\n0.597009 0.798504 0.282406 Pr\n0.666667 0.333333 0.645035 Pr\n0.333333 0.666667 0.145035 Pr\n0.000000 0.000000 0.749238 Cd\n0.000000 0.000000 0.249238 Cd\n0.106647 0.213295 0.863501 Cd\n0.106647 0.893353 0.863501 Cd\n0.893353 0.786705 0.363501 Cd\n0.786705 0.893353 0.863501 Cd\n0.893353 0.106647 0.363501 Cd\n0.213295 0.106647 0.363501 Cd\n0.521161 0.042321 0.710532 Rh\n0.521161 0.478839 0.710532 Rh\n0.478839 0.957679 0.210532 Rh\n0.957679 0.478839 0.710532 Rh\n0.478839 0.521161 0.210532 Rh\n0.042321 0.521161 0.210532 Rh\n0.666667 0.333333 0.864090 Rh\n0.333333 0.666667 0.364090 Rh\n0.143705 0.287411 0.563033 Rh\n0.143705 0.856295 0.563033 Rh\n0.856295 0.712589 0.063033 Rh\n0.712589 0.856295 0.563033 Rh\n0.856295 0.143705 0.063033 Rh\n0.287411 0.143705 0.063033 Rh\n",
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],
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"formula_full": "Pr46 Cd8 Rh14",
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"spacegroup": 186
},
{
"id": "mp-16882",
"created_at": "2022-09-04T14:40:17.559448Z",
"structure_string": "Zn6 Mo6 O24\n1.0\n7.081664 0.000000 0.000000\n-1.742318 8.318979 0.000000\n-2.861659 -1.844404 9.303721\nZn Mo O\n6 6 24\ndirect\n0.252288 0.693611 0.910225 Zn\n0.747712 0.306389 0.089775 Zn\n0.533727 0.698810 0.485481 Zn\n0.466273 0.301190 0.514519 Zn\n0.967923 0.884093 0.712522 Zn\n0.032077 0.115907 0.287478 Zn\n0.504700 0.986879 0.756596 Mo\n0.495300 0.013121 0.243404 Mo\n0.699246 0.602131 0.838802 Mo\n0.300754 0.397869 0.161198 Mo\n0.978774 0.707569 0.374184 Mo\n0.021226 0.292431 0.625816 Mo\n0.264044 0.866675 0.765590 O\n0.735956 0.133325 0.234410 O\n0.555842 0.709659 0.919815 O\n0.444158 0.290341 0.080185 O\n0.555171 0.517831 0.649997 O\n0.444829 0.482169 0.350003 O\n0.552670 0.870327 0.354055 O\n0.447330 0.129673 0.645945 O\n0.661098 0.097452 0.927907 O\n0.338902 0.902548 0.072093 O\n0.648061 0.859791 0.681134 O\n0.351939 0.140209 0.318866 O\n0.022012 0.121122 0.715557 O\n0.977988 0.878878 0.284443 O\n0.048715 0.267995 0.143938 O\n0.951285 0.732005 0.856062 O\n0.148452 0.477938 0.753201 O\n0.851548 0.522062 0.246799 O\n0.143008 0.268068 0.485609 O\n0.856992 0.731932 0.514391 O\n0.254995 0.559764 0.071335 O\n0.745005 0.440236 0.928665 O\n0.236111 0.707736 0.461081 O\n0.763889 0.292264 0.538919 O\n",
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"volume": 548.1028034884908,
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"formula_full": "Zn6 Mo6 O24",
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"spacegroup": 2
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{
"id": "mp-1175094",
"created_at": "2022-09-04T14:40:17.564780Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.024276 0.000000 0.000000\n0.378408 5.993530 0.000000\n0.323273 2.844283 12.076042\nLi Mn Co O\n7 2 3 12\ndirect\n0.999177 0.498346 0.002716 Li\n0.497995 0.336168 0.829866 Li\n0.500467 0.662963 0.169667 Li\n0.003444 0.822634 0.336733 Li\n0.500001 0.000106 0.499952 Li\n0.998016 0.178366 0.661272 Li\n0.499151 0.499803 0.499376 Li\n0.010480 0.001865 0.001226 Mn\n0.496760 0.832871 0.829262 Mn\n0.988920 0.658697 0.657659 Co\n0.999481 0.341612 0.340419 Co\n0.506346 0.164827 0.172580 Co\n0.542169 0.242765 0.009791 O\n0.030126 0.072730 0.839268 O\n0.991561 0.397486 0.181841 O\n0.523916 0.562659 0.334120 O\n0.999548 0.744884 0.514735 O\n0.525209 0.903725 0.669639 O\n0.467918 0.757709 0.992830 O\n0.969511 0.598228 0.817821 O\n0.018945 0.932520 0.162229 O\n0.465034 0.096272 0.328876 O\n0.998395 0.255145 0.483553 O\n0.467432 0.437621 0.664568 O\n",
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{
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"structure_string": "Mn6 O1 F11\n1.0\n3.508592 4.763578 0.000000\n-3.508592 4.763578 0.000000\n0.000000 2.601912 7.169415\nMn O F\n6 1 11\ndirect\n0.332910 0.332910 0.166935 Mn\n0.663382 0.663382 0.352393 Mn\n0.347308 0.347308 0.671436 Mn\n0.659860 0.659860 0.821022 Mn\n0.002520 0.002520 0.501114 Mn\n0.996195 0.996195 0.994663 Mn\n0.568564 0.568564 0.640080 O\n0.969946 0.362648 0.330355 F\n0.638686 0.021544 0.670955 F\n0.111197 0.111197 0.699861 F\n0.433486 0.433486 0.372622 F\n0.758769 0.758769 0.027966 F\n0.899606 0.899606 0.292223 F\n0.229133 0.229133 0.965853 F\n0.021544 0.638686 0.670955 F\n0.362648 0.969946 0.330355 F\n0.695858 0.308390 0.995606 F\n0.308390 0.695858 0.995606 F\n",
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{
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