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{
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{
"id": "mp-1207283",
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"structure_string": "Ni2 I4 N4\n1.0\n0.000000 0.000000 3.685114\n7.228504 0.000000 0.000000\n0.000000 7.422479 0.000000\nNi I N\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.273105 0.309408 I\n0.500000 0.726895 0.690592 I\n0.500000 0.226895 0.809408 I\n0.500000 0.773105 0.190592 I\n0.000000 0.185128 0.160677 N\n0.000000 0.814872 0.839323 N\n0.000000 0.314872 0.660677 N\n0.000000 0.685128 0.339323 N\n",
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{
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"formula_full": "Zn1 Cu2 Sn1 Se2 S2",
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{
"id": "mp-1517791",
"created_at": "2022-09-04T14:47:13.761716Z",
"structure_string": "K1 Eu1 Mn4 O12\n1.0\n0.000000 3.693590 3.693707\n0.000000 -3.693590 3.693707\n7.354654 0.000000 0.000000\nK Eu Mn O\n1 1 4 12\ndirect\n0.006313 0.006313 0.000000 K\n0.495222 0.495222 0.500000 Eu\n0.499748 -0.000840 0.754606 Mn\n0.499748 -0.000840 0.245394 Mn\n-0.000840 0.499748 0.245394 Mn\n-0.000840 0.499748 0.754606 Mn\n0.771792 0.227937 0.745823 O\n0.227937 0.771792 0.745823 O\n0.227937 0.771792 0.254177 O\n0.771792 0.227937 0.254177 O\n0.722250 0.722250 0.722383 O\n0.280764 0.280764 0.772992 O\n0.280764 0.280764 0.227008 O\n0.722250 0.722250 0.277617 O\n0.523659 0.971897 0.000000 O\n0.473518 0.027291 0.500000 O\n0.971897 0.523659 0.000000 O\n0.027291 0.473518 0.500000 O\n",
"nsites": 18,
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"formula_full": "K1 Eu1 Mn4 O12",
"formula_reduced": "KEuMn4O12",
"formula_anonymous": "ABC4D12",
"energy": -126.22755619,
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{
"id": "mp-560802",
"created_at": "2022-09-04T14:47:13.770125Z",
"structure_string": "Te7 O6 F30\n1.0\n9.756682 -4.562158 0.000000\n9.756682 4.562158 0.000000\n7.623448 0.000000 7.608494\nTe O F\n7 6 30\ndirect\n0.767894 0.391700 0.080954 Te\n0.608300 0.919046 0.232106 Te\n0.391700 0.080954 0.767894 Te\n0.919046 0.232106 0.608300 Te\n0.000000 0.000000 0.000000 Te\n0.232106 0.608300 0.919046 Te\n0.080954 0.767894 0.391700 Te\n0.076371 0.756583 0.050050 O\n0.243417 0.949950 0.923629 O\n0.050050 0.076371 0.756583 O\n0.949950 0.923629 0.243417 O\n0.756583 0.050050 0.076371 O\n0.923629 0.243417 0.949950 O\n0.052891 0.366727 0.458823 F\n0.909284 0.520939 0.910775 F\n0.458823 0.052891 0.366727 F\n0.801791 0.379054 0.458584 F\n0.947109 0.633273 0.541177 F\n0.910775 0.909284 0.520939 F\n0.633273 0.541177 0.947109 F\n0.379054 0.458584 0.801791 F\n0.266822 0.252549 0.621759 F\n0.520939 0.910775 0.909284 F\n0.090716 0.479061 0.089225 F\n0.541177 0.947109 0.633273 F\n0.198209 0.620946 0.541416 F\n0.620946 0.541416 0.198209 F\n0.541416 0.198209 0.620946 F\n0.252549 0.621759 0.266822 F\n0.733178 0.747451 0.378241 F\n0.378241 0.733178 0.747451 F\n0.215037 0.901065 0.249735 F\n0.901065 0.249735 0.215037 F\n0.750265 0.784963 0.098935 F\n0.479061 0.089225 0.090716 F\n0.098935 0.750265 0.784963 F\n0.458584 0.801791 0.379054 F\n0.784963 0.098935 0.750265 F\n0.089225 0.090716 0.479061 F\n0.366727 0.458823 0.052891 F\n0.747451 0.378241 0.733178 F\n0.249735 0.215037 0.901065 F\n0.621759 0.266822 0.252549 F\n",
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"elements": [
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"chemical_system": "F-O-Te",
"density": 3.822393617176795,
"density_atomic": 0.06348443885879365,
"volume": 677.331339348269,
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"formula_full": "Te7 O6 F30",
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"spacegroup": 148
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{
"id": "mp-777353",
"created_at": "2022-09-04T14:47:14.250947Z",
"structure_string": "Li12 Mn4 B32 O60\n1.0\n11.366379 0.000000 0.000000\n0.000000 9.302865 0.000000\n0.000000 0.077975 11.966854\nLi Mn B O\n12 4 32 60\ndirect\n0.074472 0.076937 0.583584 Li\n0.667704 0.101148 0.549019 Li\n0.425528 0.076937 0.083584 Li\n0.832296 0.101148 0.049019 Li\n0.176031 0.476090 0.714334 Li\n0.323969 0.476090 0.214334 Li\n0.676031 0.523910 0.785666 Li\n0.823969 0.523910 0.285666 Li\n0.167704 0.898852 0.950981 Li\n0.574472 0.923063 0.916416 Li\n0.332296 0.898852 0.450981 Li\n0.925528 0.923063 0.416416 Li\n0.163577 0.247674 0.976825 Mn\n0.336423 0.247674 0.476825 Mn\n0.663577 0.752326 0.523175 Mn\n0.836423 0.752326 0.023175 Mn\n0.335647 0.103940 0.884446 B\n0.164353 0.103940 0.384446 B\n0.745720 0.136844 0.785991 B\n0.754280 0.136844 0.285991 B\n0.533065 0.176399 0.814316 B\n0.966935 0.176399 0.314316 B\n0.944885 0.189449 0.848527 B\n0.354261 0.223444 0.703985 B\n0.555115 0.189449 0.348527 B\n0.145739 0.223444 0.203985 B\n0.880046 0.278982 0.666409 B\n0.619954 0.278982 0.166409 B\n0.600152 0.345455 0.967122 B\n0.899848 0.345455 0.467122 B\n0.280419 0.508490 0.909518 B\n0.219581 0.508490 0.409518 B\n0.780419 0.491510 0.590482 B\n0.719581 0.491510 0.090482 B\n0.100152 0.654545 0.532878 B\n0.399848 0.654545 0.032878 B\n0.380046 0.721018 0.833591 B\n0.119954 0.721018 0.333591 B\n0.854261 0.776556 0.796015 B\n0.444885 0.810551 0.651473 B\n0.645739 0.776556 0.296015 B\n0.055115 0.810551 0.151473 B\n0.033065 0.823601 0.685684 B\n0.466935 0.823601 0.185684 B\n0.245720 0.863156 0.714009 B\n0.254280 0.863156 0.214009 B\n0.835647 0.896060 0.615554 B\n0.664353 0.896060 0.115554 B\n0.455482 0.093668 0.894001 O\n0.265895 0.074180 0.975257 O\n0.636405 0.082159 0.807145 O\n0.044518 0.093668 0.394001 O\n0.234105 0.074180 0.475257 O\n0.863595 0.082159 0.307145 O\n0.826275 0.152795 0.873781 O\n0.284687 0.163560 0.789721 O\n0.673725 0.152795 0.373781 O\n0.215313 0.163560 0.289721 O\n0.022808 0.159993 0.929736 O\n0.477192 0.159993 0.429736 O\n0.778013 0.174666 0.679184 O\n0.474026 0.204177 0.706836 O\n0.721987 0.174666 0.179184 O\n0.025974 0.204177 0.206837 O\n0.293006 0.298066 0.623977 O\n0.931343 0.259286 0.555251 O\n0.206994 0.298066 0.123977 O\n0.972680 0.247910 0.746953 O\n0.568657 0.259286 0.055251 O\n0.527320 0.247910 0.246953 O\n0.569412 0.320236 0.858740 O\n0.930588 0.320236 0.358740 O\n0.185806 0.421861 0.892423 O\n0.314194 0.421861 0.392423 O\n0.827494 0.423096 0.682750 O\n0.671580 0.466546 0.983870 O\n0.672506 0.423096 0.182750 O\n0.828420 0.466546 0.483870 O\n0.171580 0.533454 0.516130 O\n0.327494 0.576904 0.817250 O\n0.328420 0.533454 0.016130 O\n0.172506 0.576904 0.317250 O\n0.685806 0.578139 0.607577 O\n0.814194 0.578139 0.107577 O\n0.069412 0.679764 0.641260 O\n0.430588 0.679764 0.141260 O\n0.472680 0.752090 0.753047 O\n0.431343 0.740714 0.944749 O\n0.027320 0.752090 0.253047 O\n0.793006 0.701934 0.876023 O\n0.068657 0.740714 0.444749 O\n0.706994 0.701934 0.376023 O\n0.974026 0.795823 0.793164 O\n0.278013 0.825334 0.820816 O\n0.525974 0.795823 0.293164 O\n0.221987 0.825334 0.320816 O\n0.522808 0.840007 0.570264 O\n0.977192 0.840007 0.070264 O\n0.784687 0.836440 0.710279 O\n0.326275 0.847205 0.626219 O\n0.715313 0.836440 0.210279 O\n0.173725 0.847205 0.126219 O\n0.136405 0.917841 0.692855 O\n0.765895 0.925820 0.524743 O\n0.955482 0.906332 0.605999 O\n0.363595 0.917841 0.192855 O\n0.734105 0.925820 0.024743 O\n0.544518 0.906332 0.105999 O\n",
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"volume": 1265.3738181367687,
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"formula_full": "Li12 Mn4 B32 O60",
"formula_reduced": "Li3MnB8O15",
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{
"id": "mp-558963",
"created_at": "2022-09-04T14:47:17.238978Z",
"structure_string": "Hf4 Ni20 B8 O40\n1.0\n6.162260 0.000000 0.000000\n0.000000 9.398986 0.000000\n0.000000 0.000000 12.413254\nHf Ni B O\n4 20 8 40\ndirect\n0.250000 0.740674 0.115877 Hf\n0.750000 0.759326 0.615877 Hf\n0.250000 0.240674 0.384123 Hf\n0.750000 0.259326 0.884123 Hf\n0.995233 0.001113 0.217585 Ni\n0.750000 0.992819 0.002883 Ni\n0.750000 0.237885 0.385806 Ni\n0.504767 0.001113 0.217585 Ni\n0.004767 0.498887 0.717585 Ni\n0.250000 0.762115 0.614194 Ni\n0.504767 0.501113 0.282415 Ni\n0.995233 0.501113 0.282415 Ni\n0.004767 0.998887 0.782415 Ni\n0.495233 0.498887 0.717585 Ni\n0.495233 0.998887 0.782415 Ni\n0.500000 0.500000 0.000000 Ni\n0.250000 0.262115 0.885806 Ni\n0.250000 0.507181 0.502883 Ni\n0.750000 0.492819 0.497117 Ni\n0.250000 0.007181 0.997117 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.750000 0.737885 0.114194 Ni\n0.000000 0.500000 0.000000 Ni\n0.250000 0.276697 0.135231 B\n0.250000 0.776697 0.364769 B\n0.750000 0.723303 0.864769 B\n0.750000 0.223303 0.635231 B\n0.750000 0.272126 0.144151 B\n0.250000 0.727874 0.855849 B\n0.750000 0.772126 0.355849 B\n0.250000 0.227874 0.644151 B\n0.493674 0.888374 0.076565 O\n0.750000 0.149238 0.733882 O\n0.250000 0.154485 0.545085 O\n0.750000 0.845515 0.454915 O\n0.750000 0.848307 0.260813 O\n0.506326 0.111626 0.923435 O\n0.250000 0.151693 0.739187 O\n0.503510 0.897174 0.643651 O\n0.250000 0.629558 0.360521 O\n0.250000 0.654485 0.954915 O\n0.750000 0.370442 0.639479 O\n0.006326 0.388374 0.423435 O\n0.750000 0.870442 0.860521 O\n0.993674 0.111626 0.923435 O\n0.496490 0.602826 0.143651 O\n0.506326 0.611626 0.576565 O\n0.496490 0.102826 0.356349 O\n0.750000 0.348307 0.239187 O\n0.996490 0.397174 0.856349 O\n0.003510 0.102826 0.356349 O\n0.750000 0.124444 0.143595 O\n0.750000 0.146699 0.540044 O\n0.750000 0.345515 0.045085 O\n0.250000 0.375556 0.643595 O\n0.250000 0.129558 0.139479 O\n0.493674 0.388374 0.423435 O\n0.250000 0.850762 0.266118 O\n0.006326 0.888374 0.076565 O\n0.003510 0.602826 0.143651 O\n0.996490 0.897174 0.643651 O\n0.750000 0.624444 0.356405 O\n0.250000 0.353301 0.040044 O\n0.250000 0.853301 0.459956 O\n0.503510 0.397174 0.856349 O\n0.250000 0.875556 0.856405 O\n0.250000 0.350762 0.233882 O\n0.993674 0.611626 0.576565 O\n0.250000 0.651693 0.760813 O\n0.750000 0.649238 0.766118 O\n0.750000 0.646699 0.959956 O\n",
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"formula_full": "Hf4 Ni20 B8 O40",
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{
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"structure_string": "Mg4 Al1 Si6\n1.0\n1.837867 8.173357 0.000000\n-1.837867 8.173357 0.000000\n0.000000 0.245734 6.730128\nMg Al Si\n4 1 6\ndirect\n0.580146 0.580146 0.593958 Mg\n0.332259 0.332259 0.989990 Mg\n0.667741 0.667741 0.010010 Mg\n0.419854 0.419854 0.406042 Mg\n0.500000 0.500000 0.000000 Al\n0.051209 0.051209 0.244604 Si\n0.948791 0.948791 0.755396 Si\n0.211772 0.211772 0.710449 Si\n0.788228 0.788228 0.289551 Si\n0.191100 0.191100 0.344203 Si\n0.808900 0.808900 0.655797 Si\n",
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{
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}