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{
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"results": [
{
"id": "mp-755763",
"created_at": "2022-09-04T14:47:19.431602Z",
"structure_string": "Fe6 O2 F10\n1.0\n-4.759585 4.711544 3.207345\n-0.001715 4.747588 -3.267567\n-4.768925 0.015659 -3.247567\nFe O F\n6 2 10\ndirect\n0.842399 0.640108 0.668028 Fe\n0.667880 0.311346 0.322374 Fe\n0.332236 0.668002 0.676665 Fe\n0.162068 0.327688 0.354053 Fe\n0.511782 0.004779 0.004081 Fe\n0.981686 0.029658 0.985018 Fe\n0.722945 0.088350 0.087536 O\n0.991513 0.317249 0.706274 O\n0.676589 0.002327 0.626916 F\n0.331172 0.368508 0.974374 F\n0.276540 0.919186 0.912702 F\n0.974675 0.230215 0.224480 F\n0.638433 0.563462 0.557481 F\n0.020376 0.782322 0.773310 F\n0.370166 0.438262 0.432896 F\n0.335065 0.965239 0.375208 F\n0.670475 0.624332 0.012967 F\n0.993999 0.718967 0.305635 F\n",
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"elements": [
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"formula_full": "Fe6 O2 F10",
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"spacegroup": 1
},
{
"id": "mp-1031226",
"created_at": "2022-09-04T14:47:19.432125Z",
"structure_string": "Rb1 Mg6 Ti1 O8\n1.0\n8.658296 0.000000 0.000000\n0.000000 4.610445 0.000000\n0.000000 0.000000 4.610445\nRb Mg Ti O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254756 0.000000 0.500000 Mg\n0.745244 0.000000 0.500000 Mg\n0.254756 0.500000 0.000000 Mg\n0.745244 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.215726 -0.000000 -0.000000 O\n0.784274 0.000000 0.000000 O\n0.246404 0.500000 0.500000 O\n0.753596 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": [
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"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Rb-Ti",
"density": 3.673635669768266,
"density_atomic": 0.0869364421335953,
"volume": 184.0424982588175,
"volume_molar": 6.927061439604087,
"formula_full": "Rb1 Mg6 Ti1 O8",
"formula_reduced": "RbMg6TiO8",
"formula_anonymous": "ABC6D8",
"energy": -98.33665293,
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"updated_at": "2021-11-28T01:38:01.032000Z",
"spacegroup": 123
},
{
"id": "mp-780474",
"created_at": "2022-09-04T14:47:20.529900Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n6.284343 0.000000 0.000000\n0.000000 8.260382 0.000000\n0.000000 4.123525 7.158031\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.748811 0.698764 0.016209 Li\n0.251189 0.698764 0.016209 Li\n0.749932 0.285190 0.698545 Li\n0.250068 0.285190 0.698545 Li\n0.250477 0.015100 0.286278 Li\n0.749523 0.015100 0.286278 Li\n0.000000 0.988047 0.640081 Mn\n0.000000 0.371511 0.987976 Mn\n0.500000 0.993751 0.639442 Fe\n0.500000 0.367395 0.993140 Fe\n0.000000 0.641207 0.366134 Fe\n0.500000 0.639802 0.367472 Fe\n0.000000 0.999115 0.003036 B\n0.500000 0.999762 0.999667 B\n0.746494 0.334784 0.332882 B\n0.253506 0.334784 0.332882 B\n0.746538 0.665911 0.665905 B\n0.253462 0.665911 0.665905 B\n0.500000 0.806552 0.085694 O\n0.000000 0.805173 0.084044 O\n0.749838 0.441914 0.419694 O\n0.250162 0.441914 0.419694 O\n0.000000 0.111183 0.809894 O\n0.500000 0.107355 0.805692 O\n0.745870 0.420950 0.139964 O\n0.254130 0.420950 0.139964 O\n0.746538 0.141547 0.439791 O\n0.253462 0.141547 0.439791 O\n0.745919 0.779495 0.745701 O\n0.254081 0.779495 0.745701 O\n0.000000 0.078810 0.116295 O\n0.500000 0.086495 0.106940 O\n0.748954 0.745130 0.472714 O\n0.251046 0.745130 0.472714 O\n0.253435 0.473136 0.779564 O\n0.746565 0.473136 0.779564 O\n",
"nsites": 36,
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"elements": [
"Li",
"Mn",
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"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2522361625454366,
"density_atomic": 0.09688329781562888,
"volume": 371.58107549671587,
"volume_molar": 6.215870945537251,
"formula_full": "Li6 Mn2 Fe4 B6 O18",
"formula_reduced": "Li3MnFe2(BO3)3",
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"energy": -278.71447836,
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"updated_at": "2021-11-28T01:38:06.866000Z",
"spacegroup": 6
},
{
"id": "mp-534778",
"created_at": "2022-09-04T14:47:19.410873Z",
"structure_string": "Na2 Ca4 Sc2 Zn4 Si12 O36\n1.0\n13.623511 4.980816 0.000000\n-13.623511 4.980816 0.000000\n0.000000 1.495239 5.134018\nNa Ca Sc Zn Si O\n2 4 2 4 12 36\ndirect\n0.767983 0.232017 0.250000 Na\n0.232017 0.767983 0.750000 Na\n0.099425 0.900575 0.250000 Ca\n0.433059 0.566941 0.250000 Ca\n0.566941 0.433059 0.750000 Ca\n0.900575 0.099425 0.750000 Ca\n0.298873 0.701127 0.250000 Sc\n0.701127 0.298873 0.750000 Sc\n0.634314 0.365686 0.250000 Zn\n0.967997 0.032003 0.250000 Zn\n0.032003 0.967997 0.750000 Zn\n0.365686 0.634314 0.750000 Zn\n0.744349 0.682969 0.230381 Si\n0.317031 0.255651 0.269619 Si\n0.074726 0.347204 0.237198 Si\n0.347204 0.074726 0.737198 Si\n0.652796 0.925274 0.262802 Si\n0.409395 0.016434 0.237339 Si\n0.925274 0.652796 0.762802 Si\n0.682969 0.744349 0.730381 Si\n0.983566 0.590605 0.262661 Si\n0.255651 0.317031 0.769619 Si\n0.016434 0.409395 0.737339 Si\n0.590605 0.983566 0.762661 Si\n0.354781 0.342941 0.503476 O\n0.718592 0.554448 0.324181 O\n0.913265 0.853315 0.144429 O\n0.687151 0.008782 0.498097 O\n0.146685 0.086735 0.355571 O\n0.055742 0.223178 0.322492 O\n0.008782 0.687151 0.998097 O\n0.445552 0.281408 0.175819 O\n0.244255 0.520212 0.151134 O\n0.223178 0.055742 0.822492 O\n0.657059 0.645219 0.996524 O\n0.020482 0.679667 0.490966 O\n0.520212 0.244255 0.651134 O\n0.479788 0.755745 0.348866 O\n0.389165 0.890652 0.312329 O\n0.342941 0.354781 0.003476 O\n0.776822 0.944258 0.177508 O\n0.755745 0.479788 0.848866 O\n0.577697 0.187914 0.143066 O\n0.554448 0.718592 0.824181 O\n0.991218 0.312849 0.001903 O\n0.944258 0.776822 0.677508 O\n0.853315 0.913265 0.644429 O\n0.812086 0.422303 0.356934 O\n0.312849 0.991218 0.501903 O\n0.679667 0.020482 0.990966 O\n0.109348 0.610835 0.187671 O\n0.086735 0.146685 0.855571 O\n0.890652 0.389165 0.812329 O\n0.320333 0.979518 0.009034 O\n0.281408 0.445552 0.675819 O\n0.187914 0.577697 0.643066 O\n0.645219 0.657059 0.496524 O\n0.422303 0.812086 0.856934 O\n0.610835 0.109348 0.687671 O\n0.979518 0.320333 0.509034 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 3.5054091242230005,
"density_atomic": 0.08611411101072654,
"volume": 696.74992049243,
"volume_molar": 6.99321015954037,
"formula_full": "Na2 Ca4 Sc2 Zn4 Si12 O36",
"formula_reduced": "NaCa2ScZn2(SiO3)6",
"formula_anonymous": "ABC2D2E6F18",
"energy": -459.30760051,
"energy_per_atom": -7.655126675166667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.225000Z",
"spacegroup": 15
},
{
"id": "mp-759047",
"created_at": "2022-09-04T14:47:23.446841Z",
"structure_string": "Li12 Cr3 P6 O24 F6\n1.0\n6.470766 0.000000 0.000000\n0.025905 10.017122 0.000000\n0.016977 4.995388 8.737184\nLi Cr P O F\n12 3 6 24 6\ndirect\n0.572270 0.999858 0.000995 Li\n0.738305 0.139931 0.181608 Li\n0.736380 0.676693 0.143759 Li\n0.070483 0.328792 0.341061 Li\n0.505070 0.327377 0.342388 Li\n0.483760 0.831914 0.340169 Li\n0.735463 0.181259 0.672013 Li\n0.492715 0.340165 0.821812 Li\n0.443931 0.669788 0.661772 Li\n0.052204 0.669087 0.660686 Li\n0.261496 0.477993 0.997987 Li\n0.494292 0.834452 0.830371 Li\n0.999366 0.832199 0.333299 Cr\n0.994356 0.331721 0.830314 Cr\n0.996968 0.835065 0.833727 Cr\n0.252071 0.145064 0.152777 P\n0.251239 0.703745 0.139644 P\n0.731105 0.532688 0.508439 P\n0.255539 0.153629 0.698242 P\n0.733091 0.957775 0.533523 P\n0.731035 0.508079 0.963354 P\n0.450628 0.056459 0.163367 O\n0.058569 0.039676 0.189926 O\n0.737220 0.387363 0.132786 O\n0.255729 0.234119 0.238791 O\n0.054689 0.777086 0.037544 O\n0.449563 0.785001 0.054056 O\n0.253986 0.530500 0.199028 O\n0.737381 0.127666 0.487074 O\n0.737326 0.480961 0.389654 O\n0.216905 0.747685 0.268194 O\n0.257634 0.248474 0.525445 O\n0.921227 0.640322 0.491566 O\n0.538374 0.620167 0.508270 O\n0.770721 0.934140 0.392311 O\n0.451906 0.163744 0.778128 O\n0.058387 0.192431 0.765265 O\n0.765716 0.393238 0.675369 O\n0.541464 0.869874 0.621144 O\n0.922704 0.865632 0.642211 O\n0.216431 0.268658 0.977431 O\n0.920992 0.488777 0.874295 O\n0.531120 0.505087 0.882375 O\n0.219788 0.977252 0.756517 O\n0.765637 0.674931 0.935873 O\n0.774880 0.830886 0.205029 F\n0.209368 0.823828 0.472761 F\n0.204924 0.475362 0.704734 F\n0.773823 0.202398 0.963146 F\n0.207308 0.693737 0.833339 F\n0.774856 0.966891 0.829507 F\n",
"nsites": 51,
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"F"
],
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"density": 2.7066193788968174,
"density_atomic": 0.09005338379976965,
"volume": 566.3307456985359,
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"formula_full": "Li12 Cr3 P6 O24 F6",
"formula_reduced": "Li4CrP2(O4F)2",
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"energy": -350.16593519,
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"updated_at": "2021-11-28T01:38:02.985000Z",
"spacegroup": 1
},
{
"id": "mp-1113633",
"created_at": "2022-09-04T14:47:20.532348Z",
"structure_string": "Rb3 Al1 F6\n1.0\n0.000000 4.514408 4.514408\n4.514408 0.000000 4.514408\n4.514408 4.514408 0.000000\nRb Al F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.796038 0.203962 0.203962 F\n0.203962 0.203962 0.796038 F\n0.203962 0.796038 0.796038 F\n0.203962 0.796038 0.203962 F\n0.796038 0.203962 0.796038 F\n0.796038 0.796038 0.203962 F\n",
"nsites": 10,
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"elements": [
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"Al",
"F"
],
"chemical_system": "Al-F-Rb",
"density": 3.5860605075535004,
"density_atomic": 0.05434599990645736,
"volume": 184.00618292445486,
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"formula_full": "Rb3 Al1 F6",
"formula_reduced": "Rb3AlF6",
"formula_anonymous": "AB3C6",
"energy": -52.12656591,
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"updated_at": "2021-11-28T01:38:01.691000Z",
"spacegroup": 225
},
{
"id": "mp-1199992",
"created_at": "2022-09-04T14:47:22.868985Z",
"structure_string": "Nb12 Te16 Cl4 O60\n1.0\n4.008613 9.659787 0.000000\n-4.008613 9.659787 0.000000\n0.000000 9.646619 19.285777\nNb Te Cl O\n12 16 4 60\ndirect\n0.132448 0.374551 0.252767 Nb\n0.625449 0.867552 0.247233 Nb\n0.867552 0.625449 0.747233 Nb\n0.374551 0.132448 0.752767 Nb\n0.741704 0.013945 0.489997 Nb\n0.986055 0.258296 0.010003 Nb\n0.258296 0.986055 0.510003 Nb\n0.013945 0.741704 0.989997 Nb\n0.481289 0.761733 0.005399 Nb\n0.238267 0.518711 0.494601 Nb\n0.518711 0.238267 0.994601 Nb\n0.761733 0.481289 0.505399 Nb\n0.227869 0.125198 0.143858 Te\n0.874802 0.772131 0.356142 Te\n0.772131 0.874802 0.856142 Te\n0.125198 0.227869 0.643858 Te\n0.390468 0.268161 0.375307 Te\n0.731839 0.609532 0.124693 Te\n0.609532 0.731839 0.624693 Te\n0.268161 0.390468 0.875307 Te\n0.124099 0.010927 0.363556 Te\n0.989073 0.875901 0.136444 Te\n0.875901 0.989073 0.636444 Te\n0.010927 0.124099 0.863556 Te\n0.507596 0.398093 0.129025 Te\n0.601907 0.492404 0.370975 Te\n0.492404 0.601907 0.870975 Te\n0.398093 0.507596 0.629025 Te\n0.455858 0.544142 0.250000 Cl\n0.544142 0.455858 0.750000 Cl\n0.958384 0.041616 0.250000 Cl\n0.041616 0.958384 0.750000 Cl\n0.362743 0.191245 0.070339 O\n0.808755 0.637257 0.429661 O\n0.637257 0.808755 0.929661 O\n0.191245 0.362743 0.570339 O\n0.078060 0.341163 0.182121 O\n0.658837 0.921940 0.317879 O\n0.921940 0.658837 0.817879 O\n0.341163 0.078060 0.682121 O\n0.052133 0.237260 0.092335 O\n0.762740 0.947867 0.407665 O\n0.947867 0.762740 0.907665 O\n0.237260 0.052133 0.592335 O\n0.222179 0.345937 0.326577 O\n0.654063 0.777821 0.173423 O\n0.777821 0.654063 0.673423 O\n0.345937 0.222179 0.826577 O\n0.367178 0.099827 0.448416 O\n0.900173 0.632822 0.051584 O\n0.632822 0.900173 0.551584 O\n0.099827 0.367178 0.948416 O\n0.199409 0.472896 0.421524 O\n0.527104 0.800591 0.078476 O\n0.800591 0.527104 0.578476 O\n0.472896 0.199409 0.921524 O\n0.018485 0.263864 0.327300 O\n0.736136 0.981515 0.172700 O\n0.981515 0.736136 0.672700 O\n0.263864 0.018485 0.827300 O\n0.237545 0.965524 0.428756 O\n0.034476 0.762455 0.071244 O\n0.762455 0.034476 0.571244 O\n0.965524 0.237545 0.928756 O\n0.901048 0.083065 0.425138 O\n0.916935 0.098952 0.074862 O\n0.098952 0.916935 0.574862 O\n0.083065 0.901048 0.925138 O\n0.290106 0.429960 0.180826 O\n0.570040 0.709894 0.319174 O\n0.709894 0.570040 0.819174 O\n0.429960 0.290106 0.680826 O\n0.521634 0.335994 0.054134 O\n0.664006 0.478366 0.445866 O\n0.478366 0.664006 0.945866 O\n0.335994 0.521634 0.554134 O\n0.369129 0.654090 0.089812 O\n0.345910 0.630871 0.410188 O\n0.630871 0.345910 0.910188 O\n0.654090 0.369129 0.589812 O\n0.008410 0.741504 0.497597 O\n0.258496 0.991590 0.002403 O\n0.991590 0.258496 0.502403 O\n0.741504 0.008410 0.997597 O\n0.920738 0.617899 0.252988 O\n0.382101 0.079262 0.247012 O\n0.079262 0.382101 0.747012 O\n0.617899 0.920738 0.752988 O\n0.527597 0.256331 0.465638 O\n0.743669 0.472403 0.034362 O\n0.472403 0.743669 0.534362 O\n0.256331 0.527597 0.965638 O\n",
"nsites": 92,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-Te",
"density": 4.73425554405765,
"density_atomic": 0.061596921876282205,
"volume": 1493.5811270696702,
"volume_molar": 9.776691069231521,
"formula_full": "Nb12 Te16 Cl4 O60",
"formula_reduced": "Nb3Te4ClO15",
"formula_anonymous": "AB3C4D15",
"energy": -676.95531859,
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