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{
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{
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{
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{
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{
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"structure_string": "Tc3 H36 C12 S6 Cl12 O6\n1.0\n9.168869 0.000000 0.000000\n-0.219425 9.434004 0.000000\n-2.940181 -3.852020 13.615817\nTc H C S Cl O\n3 36 12 6 12 6\ndirect\n0.500000 0.500000 0.500000 Tc\n0.842473 0.795123 0.143985 Tc\n0.157527 0.204877 0.856015 Tc\n0.462845 0.830557 0.950797 H\n0.537155 0.169443 0.049203 H\n0.407930 0.693596 0.833575 H\n0.592070 0.306404 0.166425 H\n0.391186 0.647118 0.944830 H\n0.608814 0.352882 0.055170 H\n0.703319 0.416074 0.854940 H\n0.296681 0.583926 0.145060 H\n0.523808 0.414988 0.890029 H\n0.476192 0.585012 0.109971 H\n0.540681 0.467254 0.780704 H\n0.459319 0.532746 0.219296 H\n0.993357 0.338666 0.156136 H\n0.006643 0.661334 0.843864 H\n0.074367 0.346982 0.282955 H\n0.925633 0.653018 0.717045 H\n0.874253 0.348981 0.243231 H\n0.125747 0.651019 0.756769 H\n0.998595 0.736910 0.417175 H\n0.001405 0.263090 0.582825 H\n0.873765 0.572034 0.387909 H\n0.126235 0.427966 0.612091 H\n0.075245 0.566040 0.427015 H\n0.924755 0.433960 0.572985 H\n0.387467 0.990853 0.177927 H\n0.612533 0.009147 0.822073 H\n0.393097 0.877602 0.261887 H\n0.606903 0.122398 0.738113 H\n0.402061 0.076775 0.307065 H\n0.597939 0.923225 0.692935 H\n0.794993 0.988769 0.418674 H\n0.205007 0.011231 0.581326 H\n0.629488 0.079291 0.441317 H\n0.370512 0.920709 0.558683 H\n0.621538 0.878744 0.400146 H\n0.378462 0.121256 0.599854 H\n0.455528 0.713023 0.912549 C\n0.544472 0.286977 0.087451 C\n0.597422 0.467907 0.855637 C\n0.402578 0.532093 0.144363 C\n0.984029 0.381655 0.232748 C\n0.015971 0.618345 0.767252 C\n0.985098 0.617004 0.387545 C\n0.014902 0.382996 0.612455 C\n0.431821 0.982774 0.252749 C\n0.568179 0.017226 0.747251 C\n0.672798 0.982946 0.396780 C\n0.327202 0.017054 0.603220 C\n0.642007 0.656306 0.923823 S\n0.357993 0.343694 0.076177 S\n0.009191 0.578260 0.263708 S\n0.990809 0.421740 0.736292 S\n0.631252 0.995184 0.272697 S\n0.368748 0.004816 0.727303 S\n0.708594 0.677768 0.564933 Cl\n0.291406 0.322232 0.435067 Cl\n0.613211 0.379652 0.367304 Cl\n0.386789 0.620348 0.632696 Cl\n0.618866 0.345438 0.594695 Cl\n0.381134 0.654562 0.405305 Cl\n0.033164 0.717779 0.063986 Cl\n0.966836 0.282221 0.936014 Cl\n0.003969 0.949444 0.280141 Cl\n0.996031 0.050556 0.719859 Cl\n0.787881 0.980579 0.066539 Cl\n0.212119 0.019421 0.933461 Cl\n0.685791 0.646484 0.032366 O\n0.314209 0.353516 0.967634 O\n0.859238 0.619320 0.206158 O\n0.140762 0.380680 0.793842 O\n0.659928 0.839089 0.210612 O\n0.340072 0.160911 0.789388 O\n",
"nsites": 75,
"nelements": 6,
"elements": [
"Tc",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-Tc",
"density": 1.6753151190348043,
"density_atomic": 0.06368039282775115,
"volume": 1177.756553777349,
"volume_molar": 9.456820997146274,
"formula_full": "Tc3 H36 C12 S6 Cl12 O6",
"formula_reduced": "TcH12C4S2(Cl2O)2",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -382.28355494,
"energy_per_atom": -5.097114065866666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.79355494,
"band_gap": 1.0245,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2504927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.238000Z",
"spacegroup": 2
},
{
"id": "mp-600202",
"created_at": "2022-09-04T14:47:45.283877Z",
"structure_string": "Mn4 H40 C4 N4 Cl12 O8\n1.0\n9.136173 0.000000 0.000000\n0.000000 7.950292 0.000000\n0.000000 0.396000 11.587212\nMn H C N Cl O\n4 40 4 4 12 8\ndirect\n0.497879 0.962739 0.750562 Mn\n0.997879 0.037261 0.749438 Mn\n0.002121 0.962739 0.250562 Mn\n0.502121 0.037261 0.249438 Mn\n0.525795 0.834433 0.052256 H\n0.174568 0.185504 0.377882 H\n0.915005 0.379618 0.352772 H\n0.012000 0.810968 0.945526 H\n0.512000 0.189032 0.554474 H\n0.677574 0.443989 0.433082 H\n0.720034 0.635576 0.914260 H\n0.791152 0.354141 0.250290 H\n0.279966 0.364424 0.085740 H\n0.584995 0.379618 0.852772 H\n0.674568 0.814496 0.122118 H\n0.827428 0.166658 0.103048 H\n0.172572 0.833342 0.896952 H\n0.825432 0.814496 0.622118 H\n0.392390 0.470211 0.253009 H\n0.220034 0.364424 0.585740 H\n0.084995 0.620382 0.647228 H\n0.208848 0.645859 0.749710 H\n0.672572 0.166658 0.603048 H\n0.144280 0.416482 0.189270 H\n0.708848 0.354141 0.750290 H\n0.855720 0.583518 0.810730 H\n0.322426 0.556011 0.566918 H\n0.415005 0.620382 0.147228 H\n0.177574 0.556011 0.066918 H\n0.644280 0.583518 0.310730 H\n0.779966 0.635576 0.414260 H\n0.025795 0.165567 0.447744 H\n0.607610 0.529789 0.746991 H\n0.974205 0.834433 0.552256 H\n0.291152 0.645859 0.249710 H\n0.988000 0.189032 0.054474 H\n0.474205 0.165567 0.947744 H\n0.327428 0.833342 0.396952 H\n0.355720 0.416482 0.689270 H\n0.892390 0.529789 0.246991 H\n0.325432 0.185504 0.877882 H\n0.107610 0.470211 0.753009 H\n0.488000 0.810968 0.445526 H\n0.822426 0.443989 0.933082 H\n0.772849 0.532235 0.870389 C\n0.272849 0.467765 0.629611 C\n0.727151 0.532235 0.370389 C\n0.227151 0.467765 0.129611 C\n0.339044 0.556911 0.198352 N\n0.660956 0.443089 0.801648 N\n0.839044 0.443089 0.301648 N\n0.160956 0.556911 0.698352 N\n0.096146 0.253940 0.884689 Cl\n0.750953 0.012419 0.344459 Cl\n0.249047 0.987581 0.655541 Cl\n0.588734 0.263840 0.106797 Cl\n0.250953 0.987581 0.155541 Cl\n0.403854 0.253940 0.384689 Cl\n0.903854 0.746060 0.115311 Cl\n0.749047 0.012419 0.844459 Cl\n0.088734 0.736160 0.393203 Cl\n0.596146 0.746060 0.615311 Cl\n0.411266 0.736160 0.893203 Cl\n0.911266 0.263840 0.606797 Cl\n0.067367 0.169355 0.369067 O\n0.567367 0.830645 0.130933 O\n0.932633 0.830645 0.630933 O\n0.068839 0.828079 0.873609 O\n0.431161 0.828079 0.373609 O\n0.432633 0.169355 0.869067 O\n0.568839 0.171921 0.626391 O\n0.931161 0.171921 0.126391 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.8103486832269347,
"density_atomic": 0.08554726886693974,
"volume": 841.6399606162627,
"volume_molar": 7.039547655655543,
"formula_full": "Mn4 H40 C4 N4 Cl12 O8",
"formula_reduced": "MnH10CNCl3O2",
"formula_anonymous": "ABCD2E3F10",
"energy": -374.64592728,
"energy_per_atom": -5.203415656666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.66592728,
"band_gap": 3.8341,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9938678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.884000Z",
"spacegroup": 14
},
{
"id": "mp-1234736",
"created_at": "2022-09-04T14:43:08.173656Z",
"structure_string": "Ba2 Mg1 Fe2 B2 P4 O18\n1.0\n5.288863 -0.008926 0.946859\n0.326546 8.284922 0.093517\n-0.070506 -0.028181 8.286156\nBa Mg Fe B P O\n2 1 2 2 4 18\ndirect\n0.259995 0.697376 0.897947 Ba\n0.702751 0.322299 0.132559 Ba\n0.242942 0.216512 0.817393 Mg\n0.720787 0.802812 0.215486 Fe\n0.502831 0.021428 0.512213 Fe\n0.864495 0.747511 0.560211 B\n0.096906 0.265806 0.473097 B\n0.776877 0.438491 0.716959 P\n0.180706 0.573862 0.314001 P\n0.764027 0.951703 0.828698 P\n0.205734 0.070165 0.201622 P\n0.528433 0.386752 0.820921 O\n0.428092 0.624571 0.208614 O\n0.965931 0.579159 0.211256 O\n0.991944 0.432342 0.819516 O\n0.845738 0.333153 0.558554 O\n0.110530 0.678177 0.472874 O\n0.717174 0.616075 0.662470 O\n0.240142 0.396921 0.369187 O\n0.900240 0.095576 0.877459 O\n0.088450 0.918918 0.151161 O\n0.507140 0.998576 0.773437 O\n0.467542 0.036406 0.256534 O\n0.714495 0.821551 0.965367 O\n0.241404 0.201919 0.066661 O\n0.946265 0.862292 0.681729 O\n0.015253 0.149115 0.352026 O\n0.708042 0.823118 0.459633 O\n0.252636 0.195224 0.575541 O\n",
"nsites": 29,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Fe",
"B",
"P",
"O"
],
"chemical_system": "B-Ba-Fe-Mg-O-P",
"density": 3.854529268674842,
"density_atomic": 0.07974398294543608,
"volume": 363.6638016920088,
"volume_molar": 7.551843458986218,
"formula_full": "Ba2 Mg1 Fe2 B2 P4 O18",
"formula_reduced": "Ba2MgFe2B2(P2O9)2",
"formula_anonymous": "AB2C2D2E4F18",
"energy": -228.78973627,
"energy_per_atom": -7.8893012506896545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -211.91173627,
"band_gap": 3.5197,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.608000Z",
"spacegroup": 1
}
]
}