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{
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"results": [
{
"id": "mp-1233859",
"created_at": "2022-09-04T14:41:29.891145Z",
"structure_string": "Ca1 Cr6 O4 F4\n1.0\n5.733159 0.066305 0.650690\n0.060796 6.637397 0.005848\n-2.061291 -0.028746 5.245259\nCa Cr O F\n1 6 4 4\ndirect\n0.002669 0.372558 0.775776 Ca\n0.002852 0.622440 0.348532 Cr\n0.996805 0.972136 0.029010 Cr\n0.477962 0.116709 0.782594 Cr\n0.501714 0.620787 0.757419 Cr\n0.487787 0.367779 0.293337 Cr\n0.518930 0.872223 0.262133 Cr\n0.311883 0.374044 0.580692 O\n0.660688 0.862721 0.967205 O\n0.309103 0.133692 0.063465 O\n0.682676 0.605643 0.480507 O\n0.258179 0.610209 0.988094 F\n0.281073 0.879614 0.477609 F\n0.736632 0.131505 0.575949 F\n0.750216 0.377941 0.058154 F\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Cr",
"O",
"F"
],
"chemical_system": "Ca-Cr-F-O",
"density": 3.9191439355304345,
"density_atomic": 0.07194950906801274,
"volume": 208.47953230397633,
"volume_molar": 8.369953927423417,
"formula_full": "Ca1 Cr6 O4 F4",
"formula_reduced": "CaCr6(OF)4",
"formula_anonymous": "AB4C4D6",
"energy": -118.62635266,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.571000Z",
"spacegroup": 1
},
{
"id": "mp-29636",
"created_at": "2022-09-04T14:41:29.904736Z",
"structure_string": "K4 Mn4 Br12\n1.0\n4.099052 0.000000 0.000000\n0.000000 9.462285 0.000000\n0.000000 0.000000 15.448213\nK Mn Br\n4 4 12\ndirect\n0.750000 0.068723 0.677004 K\n0.250000 0.931277 0.322996 K\n0.750000 0.568723 0.822996 K\n0.250000 0.431277 0.177004 K\n0.250000 0.665305 0.553615 Mn\n0.750000 0.334695 0.446385 Mn\n0.250000 0.165305 0.946385 Mn\n0.750000 0.834695 0.053615 Mn\n0.250000 0.782947 0.704328 Br\n0.750000 0.217053 0.295672 Br\n0.250000 0.282947 0.795672 Br\n0.750000 0.717053 0.204328 Br\n0.750000 0.826165 0.491915 Br\n0.250000 0.173835 0.508085 Br\n0.750000 0.326165 0.008085 Br\n0.250000 0.673835 0.991915 Br\n0.250000 0.518972 0.400447 Br\n0.750000 0.481028 0.599553 Br\n0.250000 0.018972 0.099553 Br\n0.750000 0.981028 0.900447 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Mn",
"Br"
],
"chemical_system": "Br-K-Mn",
"density": 3.6997340647108334,
"density_atomic": 0.03337892105495713,
"volume": 599.1805417278395,
"volume_molar": 18.041747814690513,
"formula_full": "K4 Mn4 Br12",
"formula_reduced": "KMnBr3",
"formula_anonymous": "ABC3",
"energy": -90.96686317,
"energy_per_atom": -4.5483431585,
"energy_above_hull": null,
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"energy_uncorrected": -84.55886317,
"band_gap": 1.7869,
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"is_magnetic": true,
"total_magnetization": 20.0025303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.208000Z",
"spacegroup": 62
},
{
"id": "mp-1233999",
"created_at": "2022-09-04T14:41:30.007744Z",
"structure_string": "Mg1 Ag20 Bi4 O16\n1.0\n6.101148 -0.173226 0.159909\n-0.275512 8.993821 -0.408696\n0.681218 -0.561757 13.411989\nMg Ag Bi O\n1 20 4 16\ndirect\n0.730120 0.540334 0.464318 Mg\n0.222330 0.759567 0.115493 Ag\n0.782622 0.747085 0.650992 Ag\n0.990551 0.511142 0.998650 Ag\n0.476687 0.981821 0.495707 Ag\n0.079707 0.110389 0.673326 Ag\n0.495414 0.633963 0.853542 Ag\n0.899654 0.881867 0.327930 Ag\n0.473305 0.369859 0.127226 Ag\n0.493233 0.006872 0.244879 Ag\n0.896284 0.527594 0.233458 Ag\n0.500825 0.989962 0.756304 Ag\n0.062289 0.490541 0.761625 Ag\n0.497594 0.010656 0.002596 Ag\n0.114119 0.472844 0.517322 Ag\n0.272009 0.266106 0.880435 Ag\n0.277621 0.740403 0.635294 Ag\n0.715632 0.756189 0.116812 Ag\n0.790380 0.221095 0.378467 Ag\n0.761980 0.261921 0.878894 Ag\n0.275565 0.231231 0.377636 Ag\n0.562116 0.343574 0.637771 Bi\n0.997399 0.876247 0.884049 Bi\n0.358372 0.641215 0.337108 Bi\n0.997398 0.146408 0.117067 Bi\n0.071380 0.393036 0.120866 O\n0.335467 0.875029 0.363552 O\n0.910435 0.634292 0.879816 O\n0.603970 0.100451 0.624294 O\n0.037070 0.884918 0.712251 O\n0.540180 0.389586 0.810771 O\n0.997856 0.144165 0.945390 O\n0.542030 0.604145 0.584266 O\n0.987562 0.886852 0.059643 O\n0.539076 0.349313 0.455008 O\n0.636692 0.150224 0.126940 O\n0.719756 0.663516 0.351947 O\n0.357649 0.864180 0.882790 O\n0.206896 0.331331 0.648226 O\n0.034161 0.102957 0.288160 O\n0.444114 0.621405 0.173972 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Bi",
"O"
],
"chemical_system": "Ag-Bi-Mg-O",
"density": 7.415938282537458,
"density_atomic": 0.055934244273601746,
"volume": 733.0035568094734,
"volume_molar": 10.76646486996904,
"formula_full": "Mg1 Ag20 Bi4 O16",
"formula_reduced": "MgAg20(BiO4)4",
"formula_anonymous": "AB4C16D20",
"energy": -180.32505409,
"energy_per_atom": -4.39817205097561,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -169.33305409000002,
"band_gap": 0.2875000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.411000Z",
"spacegroup": 1
},
{
"id": "mp-29904",
"created_at": "2022-09-04T14:41:29.903920Z",
"structure_string": "Sb2 Xe4 F18\n1.0\n4.181444 7.539352 0.000000\n-4.181444 7.539352 0.000000\n0.000000 6.707630 7.871470\nSb Xe F\n2 4 18\ndirect\n0.967588 0.223494 0.806402 Sb\n0.223494 0.967588 0.306402 Sb\n0.512577 0.330475 0.335617 Xe\n0.330475 0.512577 0.835617 Xe\n0.695983 0.892760 0.753172 Xe\n0.892760 0.695983 0.253172 Xe\n0.790125 0.102005 0.866160 F\n0.102005 0.790125 0.366160 F\n0.764916 0.475993 0.771738 F\n0.475993 0.764916 0.271738 F\n0.066401 0.270359 0.571972 F\n0.270359 0.066401 0.071972 F\n0.692230 0.831537 0.417498 F\n0.831537 0.692230 0.917498 F\n0.105222 0.526008 0.086985 F\n0.526008 0.105222 0.586985 F\n0.535082 0.467282 0.620032 F\n0.467282 0.535082 0.120032 F\n0.347860 0.141421 0.246757 F\n0.141421 0.347860 0.746757 F\n0.177799 0.865634 0.541606 F\n0.865634 0.177799 0.041606 F\n0.966795 0.163654 0.346262 F\n0.163654 0.966795 0.846262 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sb",
"Xe",
"F"
],
"chemical_system": "F-Sb-Xe",
"density": 3.7160825850278902,
"density_atomic": 0.0483576398317104,
"volume": 496.3021372325549,
"volume_molar": 12.45333887459701,
"formula_full": "Sb2 Xe4 F18",
"formula_reduced": "SbXe2F9",
"formula_anonymous": "AB2C9",
"energy": -84.16525017000001,
"energy_per_atom": -3.5068854237500005,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -75.84925017,
"band_gap": 1.7960000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.154000Z",
"spacegroup": 9
},
{
"id": "mp-698723",
"created_at": "2022-09-04T14:41:29.912918Z",
"structure_string": "Ca6 Nd6 Sc1 Mn11 O36\n1.0\n5.460320 0.000000 0.000000\n0.001273 5.515660 0.000000\n0.027918 0.005095 23.167519\nCa Nd Sc Mn O\n6 6 1 11 36\ndirect\n0.989551 0.959011 0.255894 Ca\n0.510038 0.458357 0.583993 Ca\n0.508721 0.457959 0.254793 Ca\n0.489928 0.540757 0.744298 Ca\n0.009690 0.041683 0.745076 Ca\n0.009672 0.041484 0.416109 Ca\n0.986717 0.962320 0.910608 Nd\n0.991380 0.958830 0.582941 Nd\n0.507333 0.459629 0.910857 Nd\n0.491022 0.541321 0.416883 Nd\n0.492491 0.540860 0.089012 Nd\n0.013506 0.038272 0.089625 Nd\n0.999889 0.500061 0.999980 Sc\n0.002247 0.501074 0.827751 Mn\n0.999210 0.498424 0.500229 Mn\n0.997548 0.498775 0.172324 Mn\n0.496748 0.999860 0.827655 Mn\n0.499210 0.002159 0.499744 Mn\n0.504541 0.999207 0.172287 Mn\n0.500747 0.000377 0.999865 Mn\n0.500201 0.999980 0.665858 Mn\n0.499312 0.001594 0.334147 Mn\n0.001931 0.498963 0.665718 Mn\n0.998109 0.499451 0.334221 Mn\n0.914342 0.476135 0.748257 O\n0.921177 0.482676 0.087843 O\n0.921283 0.481383 0.416947 O\n0.778489 0.220659 0.846595 O\n0.786416 0.213902 0.651375 O\n0.783184 0.215857 0.514000 O\n0.775622 0.205513 0.983140 O\n0.794173 0.204432 0.182119 O\n0.783268 0.216700 0.320858 O\n0.702588 0.721977 0.983711 O\n0.720100 0.720539 0.846807 O\n0.715198 0.715978 0.514330 O\n0.719537 0.718475 0.649725 O\n0.709747 0.712501 0.322001 O\n0.707739 0.705453 0.181431 O\n0.584479 0.973965 0.746764 O\n0.581292 0.981817 0.417598 O\n0.583953 0.983055 0.086017 O\n0.416336 0.017332 0.914052 O\n0.420750 0.019354 0.582334 O\n0.414150 0.023703 0.253215 O\n0.291699 0.293951 0.818485 O\n0.284897 0.283191 0.679193 O\n0.283477 0.283498 0.485782 O\n0.285261 0.286321 0.348607 O\n0.297194 0.278232 0.016411 O\n0.281590 0.280239 0.153472 O\n0.211178 0.787859 0.677901 O\n0.207178 0.793812 0.818114 O\n0.224126 0.794920 0.016925 O\n0.221988 0.779595 0.153326 O\n0.215722 0.784275 0.485618 O\n0.218622 0.781295 0.350176 O\n0.078793 0.516929 0.912277 O\n0.080380 0.517479 0.582941 O\n0.084332 0.526590 0.251781 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
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"Nd",
"Sc",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O-Sc",
"density": 5.54789784465665,
"density_atomic": 0.08599162186650067,
"volume": 697.7423927780795,
"volume_molar": 7.003171505881338,
"formula_full": "Ca6 Nd6 Sc1 Mn11 O36",
"formula_reduced": "Ca6Nd6ScMn11O36",
"formula_anonymous": "AB6C6D11E36",
"energy": -495.15494981000006,
"energy_per_atom": -8.252582496833334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:29.811000Z",
"spacegroup": 1
},
{
"id": "mp-764765",
"created_at": "2022-09-04T14:41:29.915989Z",
"structure_string": "Li4 Nb3 Ni3 Sb2 O16\n1.0\n3.049275 5.339796 0.000000\n-3.049275 5.339796 0.000000\n0.000000 0.007775 10.156683\nLi Nb Ni Sb O\n4 3 3 2 16\ndirect\n0.661057 0.661057 0.112114 Li\n0.994208 0.994208 0.019238 Li\n0.996235 0.996235 0.497515 Li\n0.330380 0.330380 0.591600 Li\n0.333822 0.833149 0.781500 Nb\n0.833149 0.333822 0.781500 Nb\n0.176741 0.176741 0.281117 Nb\n0.830466 0.830466 0.778102 Ni\n0.171045 0.660942 0.295306 Ni\n0.660942 0.171045 0.295306 Ni\n0.673610 0.673610 0.500571 Sb\n0.351099 0.351099 0.024290 Sb\n0.333478 0.839268 0.408045 O\n0.517186 0.517186 0.657213 O\n0.662024 0.662024 0.890425 O\n0.998884 0.998884 0.677500 O\n0.004618 0.004618 0.204709 O\n0.839268 0.333478 0.408045 O\n0.508021 0.958472 0.653374 O\n0.958472 0.508021 0.653374 O\n0.159540 0.159540 0.883533 O\n0.836513 0.836513 0.408054 O\n0.023055 0.474578 0.166157 O\n0.474578 0.023055 0.166157 O\n0.322473 0.322473 0.400418 O\n0.162724 0.703004 0.895340 O\n0.483465 0.483465 0.166274 O\n0.703004 0.162724 0.895340 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Nb",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Nb-Ni-O-Sb",
"density": 4.9304895596527745,
"density_atomic": 0.08465544148625852,
"volume": 330.75251287355263,
"volume_molar": 7.113707818743736,
"formula_full": "Li4 Nb3 Ni3 Sb2 O16",
"formula_reduced": "Li4Nb3Ni3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -204.58474227,
"energy_per_atom": -7.306597938214286,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 6.9917427,
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"updated_at": "2021-11-28T01:35:20.342000Z",
"spacegroup": 8
},
{
"id": "mp-1032714",
"created_at": "2022-09-04T14:41:29.924976Z",
"structure_string": "Mg6 Mn1 Nb1 O8\n1.0\n8.766773 0.000000 0.000000\n0.000000 4.334902 0.000000\n0.000000 0.000000 4.334902\nMg Mn Nb O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257639 0.000000 0.500000 Mg\n0.742361 0.000000 0.500000 Mg\n0.257639 0.500000 0.000000 Mg\n0.742361 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Nb\n0.259547 0.000000 0.000000 O\n0.740453 0.000000 0.000000 O\n0.262042 0.500000 0.500000 O\n0.737958 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
"Mg",
"Mn",
"Nb",
"O"
],
"chemical_system": "Mg-Mn-Nb-O",
"density": 4.25033426551501,
"density_atomic": 0.09712290272870597,
"volume": 164.73972204777388,
"volume_molar": 6.2005362183435615,
"formula_full": "Mg6 Mn1 Nb1 O8",
"formula_reduced": "Mg6MnNbO8",
"formula_anonymous": "ABC6D8",
"energy": -110.50865892,
"energy_per_atom": -6.9067911825,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:24.818000Z",
"spacegroup": 123
},
{
"id": "mp-1175288",
"created_at": "2022-09-04T14:41:30.011633Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.436957 7.661231 0.000000\n-1.436957 7.661231 0.000000\n0.000000 3.112285 9.929770\nLi Mn Co O\n7 4 1 12\ndirect\n0.503619 0.503619 0.244320 Li\n0.504066 0.504066 0.754952 Li\n0.829486 0.829486 0.424933 Li\n0.829646 0.829646 0.908482 Li\n0.170286 0.170286 0.068581 Li\n0.163509 0.163509 0.598794 Li\n0.667939 0.667939 0.832261 Li\n0.009127 0.009127 0.985365 Mn\n0.326978 0.326978 0.677219 Mn\n0.335846 0.335846 0.160263 Mn\n0.663937 0.663937 0.337740 Mn\n0.995404 0.995404 0.508651 Co\n0.576502 0.576502 0.038084 O\n0.569621 0.569621 0.545326 O\n0.915467 0.915467 0.193177 O\n0.905304 0.905304 0.705259 O\n0.258812 0.258812 0.854449 O\n0.240706 0.240706 0.375702 O\n0.418553 0.418553 0.476573 O\n0.430828 0.430828 0.957125 O\n0.758428 0.758428 0.626467 O\n0.760459 0.760459 0.120917 O\n0.088383 0.088383 0.296999 O\n0.077096 0.077096 0.808362 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.943908041928445,
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"volume": 218.63088587399415,
"volume_molar": 5.4859415384028685,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.58615403,
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"updated_at": "2021-11-28T01:35:20.851000Z",
"spacegroup": 8
},
{
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