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{
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{
"id": "mp-1178260",
"created_at": "2022-09-04T14:46:23.838183Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.673964 0.000000 0.000000\n0.135449 4.674156 0.000000\n0.014398 0.037969 15.200815\nFe O F\n10 14 6\ndirect\n0.995740 0.999808 0.999700 Fe\n0.994624 0.003459 0.200301 Fe\n0.008685 0.971338 0.404685 Fe\n0.008945 0.972676 0.594864 Fe\n0.979558 0.988257 0.799149 Fe\n0.469007 0.472568 0.098956 Fe\n0.475628 0.508834 0.500393 Fe\n0.518973 0.535391 0.293558 Fe\n0.513061 0.529688 0.705807 Fe\n0.517810 0.522092 0.901405 Fe\n0.818149 0.819323 0.297963 O\n0.801391 0.787995 0.500098 O\n0.814756 0.812178 0.697575 O\n0.812209 0.818755 0.903392 O\n0.300221 0.689192 0.999955 O\n0.294664 0.694464 0.196028 O\n0.318832 0.687407 0.395996 O\n0.314505 0.687068 0.604431 O\n0.307502 0.705606 0.804877 O\n0.685242 0.305690 0.999695 O\n0.689043 0.305478 0.197714 O\n0.697080 0.315920 0.802584 O\n0.172375 0.177470 0.099351 O\n0.196755 0.188354 0.501346 O\n0.789314 0.796756 0.099741 F\n0.705204 0.301794 0.397600 F\n0.700034 0.298869 0.602618 F\n0.203872 0.201633 0.301300 F\n0.196539 0.201924 0.898836 F\n0.200281 0.200013 0.700080 F\n",
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"F"
],
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"formula_full": "Fe10 O14 F6",
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"updated_at": "2021-11-28T01:37:31.249000Z",
"spacegroup": 1
},
{
"id": "mp-862847",
"created_at": "2022-09-04T14:41:19.324612Z",
"structure_string": "Pa2 B6\n1.0\n2.726253 -4.722009 0.000000\n2.726253 4.722009 0.000000\n0.000000 0.000000 3.439632\nPa B\n2 6\ndirect\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n0.887405 0.112595 0.750000 B\n0.225189 0.112595 0.750000 B\n0.887405 0.774811 0.750000 B\n0.112595 0.887405 0.250000 B\n0.774811 0.887405 0.250000 B\n0.112595 0.225189 0.250000 B\n",
"nsites": 8,
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"elements": [
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],
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"density": 9.880376068115508,
"density_atomic": 0.09033479090887579,
"volume": 88.55945665574087,
"volume_molar": 6.66646892012488,
"formula_full": "Pa2 B6",
"formula_reduced": "PaB3",
"formula_anonymous": "AB3",
"energy": -60.71121166,
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"updated_at": "2021-11-28T01:35:16.955000Z",
"spacegroup": 194
},
{
"id": "mp-775865",
"created_at": "2022-09-04T14:42:56.870729Z",
"structure_string": "Li8 Ti12 Mn4 O32\n1.0\n8.526641 0.000000 0.000000\n0.000000 8.526641 0.000000\n0.000000 0.000000 8.526641\nLi Ti Mn O\n8 12 4 32\ndirect\n0.626320 0.373680 0.873680 Li\n0.747263 0.247263 0.252737 Li\n0.752737 0.752737 0.752737 Li\n0.873680 0.626320 0.373680 Li\n0.126320 0.126320 0.126320 Li\n0.247263 0.252737 0.747263 Li\n0.252737 0.747263 0.247263 Li\n0.373680 0.873680 0.626320 Li\n0.617044 0.122166 0.628538 Ti\n0.622166 0.871462 0.382956 Ti\n0.628538 0.617044 0.122166 Ti\n0.871462 0.382956 0.622166 Ti\n0.877834 0.128538 0.882956 Ti\n0.882956 0.877834 0.128538 Ti\n0.117044 0.377834 0.371462 Ti\n0.122166 0.628538 0.617044 Ti\n0.128538 0.882956 0.877834 Ti\n0.371462 0.117044 0.377834 Ti\n0.377834 0.371462 0.117044 Ti\n0.382956 0.622166 0.871462 Ti\n0.501435 0.998565 0.001435 Mn\n0.998565 0.001435 0.501435 Mn\n0.001435 0.501435 0.998565 Mn\n0.498565 0.498565 0.498565 Mn\n0.603427 0.628768 0.892495 O\n0.607505 0.396573 0.128768 O\n0.611346 0.111346 0.388654 O\n0.628768 0.892495 0.603427 O\n0.623655 0.647149 0.357499 O\n0.639429 0.860571 0.139429 O\n0.642501 0.123655 0.852851 O\n0.647149 0.357499 0.623655 O\n0.852851 0.642501 0.123655 O\n0.857499 0.876345 0.352851 O\n0.860571 0.139429 0.639429 O\n0.876345 0.352851 0.857499 O\n0.871232 0.107505 0.103427 O\n0.888654 0.888654 0.888654 O\n0.892495 0.603427 0.628768 O\n0.896573 0.371232 0.392495 O\n0.103427 0.871232 0.107505 O\n0.107505 0.103427 0.871232 O\n0.111346 0.388654 0.611346 O\n0.128768 0.607505 0.396573 O\n0.123655 0.852851 0.642501 O\n0.139429 0.639429 0.860571 O\n0.142501 0.376345 0.147149 O\n0.147149 0.142501 0.376345 O\n0.352851 0.857499 0.876345 O\n0.357499 0.623655 0.647149 O\n0.360571 0.360571 0.360571 O\n0.376345 0.147149 0.142501 O\n0.371232 0.392495 0.896573 O\n0.388654 0.611346 0.111346 O\n0.392495 0.896573 0.371232 O\n0.396573 0.128768 0.607505 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.6474171120827337,
"density_atomic": 0.09033459309140755,
"volume": 619.9175541017255,
"volume_molar": 6.666483518563404,
"formula_full": "Li8 Ti12 Mn4 O32",
"formula_reduced": "Li2Ti3MnO8",
"formula_anonymous": "AB2C3D8",
"energy": -478.29139785,
"energy_per_atom": -8.54091781875,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.595000Z",
"spacegroup": 198
},
{
"id": "mp-1048850",
"created_at": "2022-09-04T14:46:10.503922Z",
"structure_string": "La2 Mg2 Cr2 Cu2 O12\n1.0\n5.390308 0.000000 0.000000\n0.000000 5.310812 0.000000\n0.000000 5.329412 7.733951\nLa Mg Cr Cu O\n2 2 2 2 12\ndirect\n0.206634 0.745923 0.249919 La\n0.793366 0.745923 0.749919 La\n0.690059 0.281215 0.243075 Mg\n0.309941 0.281215 0.743075 Mg\n0.255260 0.010306 0.498914 Cr\n0.744740 0.010306 0.998914 Cr\n0.249544 0.503967 0.000679 Cu\n0.750456 0.503967 0.500679 Cu\n0.690855 0.169745 0.751370 O\n0.496282 0.718985 0.063741 O\n0.476253 0.321913 0.447691 O\n0.941708 0.630921 0.057568 O\n0.957567 0.228841 0.439041 O\n0.223692 0.888184 0.748003 O\n0.309145 0.169745 0.251370 O\n0.503718 0.718985 0.563741 O\n0.523747 0.321913 0.947691 O\n0.058292 0.630921 0.557568 O\n0.042433 0.228841 0.939041 O\n0.776308 0.888184 0.248003 O\n",
"nsites": 20,
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"elements": [
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"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-La-Mg-O",
"density": 5.621388690717213,
"density_atomic": 0.09033458844161725,
"volume": 221.39913786097438,
"volume_molar": 6.666483861707165,
"formula_full": "La2 Mg2 Cr2 Cu2 O12",
"formula_reduced": "LaMgCrCuO6",
"formula_anonymous": "ABCDE6",
"energy": -146.14832122,
"energy_per_atom": -7.3074160610000005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:19.588000Z",
"spacegroup": 7
},
{
"id": "mp-778254",
"created_at": "2022-09-04T14:48:24.848369Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n3.171960 14.304381 0.000000\n-3.171960 14.304381 0.000000\n0.000000 0.055284 8.295252\nLi Mn B O\n8 12 12 36\ndirect\n0.746313 0.746313 0.712942 Li\n0.930359 0.930359 0.660481 Li\n0.431354 0.431354 0.662364 Li\n0.575050 0.575050 0.632011 Li\n0.996044 0.996044 0.210503 Li\n0.680646 0.680646 0.157113 Li\n0.180211 0.180211 0.166148 Li\n0.325675 0.325675 0.130212 Li\n0.755345 0.256366 0.866302 Mn\n0.256366 0.755345 0.866302 Mn\n0.911237 0.406386 0.817806 Mn\n0.406386 0.911237 0.817806 Mn\n0.586124 0.090370 0.815076 Mn\n0.090370 0.586124 0.815076 Mn\n0.505530 0.005803 0.367723 Mn\n0.005803 0.505530 0.367723 Mn\n0.657962 0.158148 0.318016 Mn\n0.158148 0.657962 0.318016 Mn\n0.837472 0.340022 0.314380 Mn\n0.340022 0.837472 0.314380 Mn\n0.999334 0.500221 0.004450 B\n0.500221 0.999334 0.004450 B\n0.918475 0.918475 0.999831 B\n0.417683 0.417683 0.992298 B\n0.083642 0.083642 0.003857 B\n0.586685 0.586685 0.000049 B\n0.748672 0.249377 0.503540 B\n0.249377 0.748672 0.503540 B\n0.337420 0.337420 0.496894 B\n0.833716 0.833716 0.506427 B\n0.667294 0.667294 0.498137 B\n0.168678 0.168678 0.494041 B\n0.465297 0.465297 0.965599 O\n0.966819 0.966819 0.978411 O\n0.635149 0.635149 0.973053 O\n0.131887 0.131887 0.981773 O\n0.054270 0.054270 0.872006 O\n0.557060 0.557060 0.865714 O\n0.889224 0.889224 0.869077 O\n0.388344 0.388344 0.860128 O\n0.958483 0.496712 0.857878 O\n0.496712 0.958483 0.857878 O\n0.814428 0.814428 0.662023 O\n0.319227 0.319227 0.648607 O\n0.645408 0.645408 0.647784 O\n0.154648 0.154648 0.653514 O\n0.720618 0.223734 0.644887 O\n0.223734 0.720618 0.644887 O\n0.780076 0.313339 0.511010 O\n0.313339 0.780076 0.511010 O\n0.215675 0.215675 0.453432 O\n0.715821 0.715821 0.489454 O\n0.881751 0.881751 0.484360 O\n0.386342 0.386342 0.472553 O\n0.804106 0.804106 0.375232 O\n0.308263 0.308263 0.362242 O\n0.640840 0.640840 0.359868 O\n0.136572 0.136572 0.369881 O\n0.744391 0.209788 0.356475 O\n0.209788 0.744391 0.356475 O\n0.064334 0.064334 0.158494 O\n0.568738 0.568738 0.152488 O\n0.902222 0.902222 0.157587 O\n0.397950 0.397950 0.145489 O\n0.972798 0.473242 0.146193 O\n0.473242 0.972798 0.146193 O\n0.527664 0.064974 0.011648 O\n0.064974 0.527664 0.011648 O\n",
"nsites": 68,
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"density": 3.133519760616229,
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"volume": 752.7596830325241,
"volume_molar": 6.666507014227712,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -548.6483447,
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"energy_uncorrected": -503.9003447,
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"updated_at": "2021-11-28T01:39:02.535000Z",
"spacegroup": 8
},
{
"id": "mp-850794",
"created_at": "2022-09-04T14:39:08.765408Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.269477 0.000000 0.000000\n-0.091459 8.300713 0.000000\n-2.498590 -2.319213 8.604866\nLi Mn B O\n4 6 6 18\ndirect\n0.985445 0.369390 0.292369 Li\n0.335645 0.951286 0.357326 Li\n0.659319 0.043313 0.641767 Li\n0.307631 0.700397 0.955972 Li\n0.780893 0.029857 0.205761 Mn\n0.864898 0.629279 0.114287 Mn\n0.554092 0.305197 0.451367 Mn\n0.457638 0.690204 0.555927 Mn\n0.129951 0.357547 0.889223 Mn\n0.199782 0.967977 0.780384 Mn\n0.223467 0.133757 0.103711 B\n0.436494 0.526029 0.229364 B\n0.109183 0.179035 0.553366 B\n0.896502 0.824214 0.443973 B\n0.570333 0.489222 0.783679 B\n0.771780 0.851802 0.889586 B\n0.981450 0.176347 0.117406 O\n0.684951 0.810313 0.007799 O\n0.258014 0.576566 0.111009 O\n0.410013 0.090085 0.224164 O\n0.696159 0.506398 0.231312 O\n0.344138 0.488719 0.347271 O\n0.927697 0.227970 0.435234 O\n0.970089 0.831402 0.309081 O\n0.361540 0.148480 0.546411 O\n0.644627 0.846680 0.453808 O\n0.021927 0.147200 0.676282 O\n0.101768 0.806544 0.570443 O\n0.636395 0.506630 0.652612 O\n0.320782 0.503384 0.796300 O\n0.585904 0.900566 0.772616 O\n0.779520 0.464445 0.907243 O\n0.297291 0.148708 0.970334 O\n0.031520 0.839887 0.890811 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1335149403043365,
"density_atomic": 0.09033413575134537,
"volume": 376.3804205044783,
"volume_molar": 6.666517269370466,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.20406539,
"energy_per_atom": -8.09423721735294,
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"energy_uncorrected": -252.83006539,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.326000Z",
"spacegroup": 1
},
{
"id": "mp-705551",
"created_at": "2022-09-04T14:46:10.078341Z",
"structure_string": "Fe15 O16\n1.0\n6.247103 0.000000 0.000000\n-0.009577 6.265315 0.000000\n-0.068644 -0.057780 8.767779\nFe O\n15 16\ndirect\n0.680595 0.259708 0.263576 Fe\n0.039511 0.212102 0.127048 Fe\n0.489943 0.496484 0.502989 Fe\n0.989648 0.568874 0.991604 Fe\n0.752016 0.753991 0.250546 Fe\n0.248296 0.761635 0.750748 Fe\n0.506146 0.996569 0.002994 Fe\n0.489792 0.999855 0.496907 Fe\n0.002212 0.006901 0.499087 Fe\n0.245429 0.249432 0.752003 Fe\n0.756875 0.246353 0.756234 Fe\n0.001082 0.495199 0.493502 Fe\n0.498516 0.501705 0.997699 Fe\n0.755845 0.760990 0.748065 Fe\n0.256327 0.747233 0.251720 Fe\n0.998377 0.487735 0.233661 O\n0.740829 0.725998 0.500778 O\n0.006315 0.967595 0.254002 O\n0.499799 0.014249 0.741923 O\n0.755433 0.248286 0.491158 O\n0.285997 0.250558 0.997660 O\n0.752148 0.264497 0.016053 O\n0.504123 0.528702 0.235693 O\n0.516550 0.503755 0.764054 O\n0.270571 0.730560 0.992159 O\n0.238838 0.750082 0.509165 O\n0.716010 0.741499 0.998341 O\n0.506240 0.991991 0.256993 O\n0.988279 0.996834 0.740895 O\n0.252908 0.267497 0.509650 O\n0.001683 0.491301 0.762823 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
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],
"chemical_system": "Fe-O",
"density": 5.292031228843319,
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"volume": 343.17146743022056,
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"formula_full": "Fe15 O16",
"formula_reduced": "Fe15O16",
"formula_anonymous": "A15B16",
"energy": -250.90615624,
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"spacegroup": 1
},
{
"id": "mp-1222047",
"created_at": "2022-09-04T14:44:24.647079Z",
"structure_string": "Mg2 Cr2 Fe2 O8\n1.0\n-3.010754 3.018166 4.263827\n3.010754 -3.018166 4.263827\n3.010754 3.018166 -4.263827\nMg Cr Fe O\n2 2 2 8\ndirect\n0.124223 0.874223 0.250000 Mg\n0.875777 0.125777 0.750000 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.260063 0.737590 0.977527 O\n0.260063 0.282535 0.522473 O\n0.258705 0.738823 0.519882 O\n0.718942 0.738823 0.980118 O\n0.739938 0.262410 0.022473 O\n0.739938 0.717465 0.477527 O\n0.741295 0.261177 0.480118 O\n0.281058 0.261177 0.019882 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
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"density": 4.203155867628693,
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"volume": 154.98082239868202,
"volume_molar": 6.666545197038742,
"formula_full": "Mg2 Cr2 Fe2 O8",
"formula_reduced": "MgCrFeO4",
"formula_anonymous": "ABCD4",
"energy": -112.08814554,
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