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{
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"results": [
{
"id": "mp-1238580",
"created_at": "2022-09-04T14:39:20.388816Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n0.000000 7.402741 7.978500\n2.800781 0.000000 7.978500\n2.800781 7.402741 0.000000\nBa Mn O\n2 4 16\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.247065 0.752935 0.247065 Mn\n0.002935 0.497065 0.002935 Mn\n0.752935 0.247065 0.752935 Mn\n0.497065 0.002935 0.497065 Mn\n0.045336 0.683887 0.952933 O\n0.952933 0.317845 0.045336 O\n0.204664 0.566113 0.297067 O\n0.297067 0.932155 0.204664 O\n0.683887 0.045336 0.317845 O\n0.317845 0.952933 0.683887 O\n0.566113 0.204664 0.932155 O\n0.932155 0.297067 0.566113 O\n0.077341 0.896069 0.593224 O\n0.593224 0.433365 0.077341 O\n0.172659 0.353931 0.656776 O\n0.656776 0.816635 0.172659 O\n0.896069 0.077341 0.433365 O\n0.433365 0.593224 0.896069 O\n0.353931 0.172659 0.816635 O\n0.816635 0.656776 0.353931 O\n",
"nsites": 22,
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"elements": [
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"Mn",
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],
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"density": 3.7663180526014792,
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"volume": 330.843762828885,
"volume_molar": 9.056307769652733,
"formula_full": "Ba2 Mn4 O16",
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"formula_anonymous": "AB2C8",
"energy": -148.31951531,
"energy_per_atom": -6.7417961504545465,
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"updated_at": "2021-11-28T01:34:30.816000Z",
"spacegroup": 70
},
{
"id": "mp-1226850",
"created_at": "2022-09-04T14:39:20.394685Z",
"structure_string": "Ce3 Sn1\n1.0\n10.954273 -1.725291 0.000000\n10.954273 1.725291 0.000000\n10.682541 0.000000 2.975911\nCe Sn\n3 1\ndirect\n0.250097 0.250097 0.250097 Ce\n0.500000 0.500000 0.500000 Ce\n0.749903 0.749903 0.749903 Ce\n0.000000 0.000000 0.000000 Sn\n",
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"elements": [
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"chemical_system": "Ce-Sn",
"density": 7.957721608807474,
"density_atomic": 0.03556019550674937,
"volume": 112.48532082003867,
"volume_molar": 16.93506088530079,
"formula_full": "Ce3 Sn1",
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"formula_anonymous": "AB3",
"energy": -22.33749682,
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"updated_at": "2021-11-28T01:34:40.945000Z",
"spacegroup": 166
},
{
"id": "mp-708066",
"created_at": "2022-09-04T14:39:20.400130Z",
"structure_string": "Sb24 H12 C4 Cl52 O40\n1.0\n14.980615 0.000000 0.000000\n0.000000 13.778165 0.000000\n0.000000 11.829752 14.100260\nSb H C Cl O\n24 12 4 52 40\ndirect\n0.844594 0.990127 0.910431 Sb\n0.655406 0.990127 0.410431 Sb\n0.155406 0.009873 0.089569 Sb\n0.344594 0.009873 0.589569 Sb\n0.957117 0.735846 0.102559 Sb\n0.542883 0.735846 0.602559 Sb\n0.042883 0.264154 0.897441 Sb\n0.457117 0.264154 0.397441 Sb\n0.769663 0.223665 0.940834 Sb\n0.730337 0.223665 0.440834 Sb\n0.230337 0.776335 0.059166 Sb\n0.269663 0.776335 0.559166 Sb\n0.908745 0.009678 0.102818 Sb\n0.591255 0.009678 0.602818 Sb\n0.091255 0.990322 0.897182 Sb\n0.408745 0.990322 0.397182 Sb\n0.981707 0.747495 0.300698 Sb\n0.518293 0.747495 0.800698 Sb\n0.018293 0.252505 0.699302 Sb\n0.481707 0.252505 0.199302 Sb\n0.157015 0.640300 0.270166 Sb\n0.342985 0.640300 0.770166 Sb\n0.842985 0.359700 0.729834 Sb\n0.657015 0.359700 0.229834 Sb\n0.886964 0.760445 0.951810 H\n0.613036 0.760445 0.451810 H\n0.113036 0.239555 0.048190 H\n0.386964 0.239555 0.548190 H\n0.822870 0.658763 0.779742 H\n0.677130 0.658763 0.279742 H\n0.177130 0.341237 0.220258 H\n0.322870 0.341237 0.720258 H\n0.793480 0.800253 0.762732 H\n0.706520 0.800253 0.262732 H\n0.206520 0.199747 0.237268 H\n0.293480 0.199747 0.737268 H\n0.845174 0.731211 0.783145 C\n0.654826 0.731211 0.283145 C\n0.154826 0.268789 0.216855 C\n0.345174 0.268789 0.716855 C\n0.799317 0.014791 0.777940 Cl\n0.700683 0.014791 0.277940 Cl\n0.200683 0.985209 0.222060 Cl\n0.299317 0.985209 0.722060 Cl\n0.706565 0.907438 0.985632 Cl\n0.793435 0.907438 0.485632 Cl\n0.293435 0.092562 0.014368 Cl\n0.206565 0.092562 0.514368 Cl\n0.000030 0.556563 0.123174 Cl\n0.499970 0.556563 0.623174 Cl\n0.999970 0.443437 0.876826 Cl\n0.500030 0.443437 0.376826 Cl\n0.824414 0.641113 0.186898 Cl\n0.675586 0.641113 0.686898 Cl\n0.175586 0.358887 0.813102 Cl\n0.324414 0.358887 0.313102 Cl\n0.758616 0.324270 0.004595 Cl\n0.741384 0.324270 0.504595 Cl\n0.241384 0.675730 0.995405 Cl\n0.258616 0.675730 0.495405 Cl\n0.619088 0.217008 0.916088 Cl\n0.880912 0.217008 0.416088 Cl\n0.380912 0.782992 0.083912 Cl\n0.119088 0.782992 0.583912 Cl\n0.917193 0.109743 0.168092 Cl\n0.582807 0.109743 0.668092 Cl\n0.082807 0.890257 0.831908 Cl\n0.417193 0.890257 0.331908 Cl\n0.982880 0.824031 0.382473 Cl\n0.517120 0.824031 0.882473 Cl\n0.017120 0.175969 0.617527 Cl\n0.482880 0.175969 0.117527 Cl\n0.907558 0.558523 0.411556 Cl\n0.592442 0.558523 0.911556 Cl\n0.092442 0.441477 0.588444 Cl\n0.407558 0.441477 0.088444 Cl\n0.298935 0.622891 0.329671 Cl\n0.201065 0.622891 0.829671 Cl\n0.701065 0.377109 0.670329 Cl\n0.798935 0.377109 0.170329 Cl\n0.113414 0.429006 0.382175 Cl\n0.386586 0.429006 0.882175 Cl\n0.886586 0.570994 0.617825 Cl\n0.613414 0.570994 0.117825 Cl\n0.871302 0.646619 0.905854 Cl\n0.628698 0.646619 0.405854 Cl\n0.128698 0.353381 0.094146 Cl\n0.371302 0.353381 0.594146 Cl\n0.938466 0.809423 0.708535 Cl\n0.561534 0.809423 0.208535 Cl\n0.061534 0.190577 0.291465 Cl\n0.438466 0.190577 0.791465 Cl\n0.895719 0.808725 0.974434 O\n0.604281 0.808725 0.474434 O\n0.104281 0.191275 0.025566 O\n0.395719 0.191275 0.525566 O\n0.810961 0.383768 0.820947 O\n0.689039 0.383768 0.320947 O\n0.189039 0.616232 0.179053 O\n0.310961 0.616232 0.679053 O\n0.782548 0.051143 0.061547 O\n0.717452 0.051143 0.561547 O\n0.217452 0.948857 0.938453 O\n0.282548 0.948857 0.438453 O\n0.876431 0.839845 0.221573 O\n0.623569 0.839845 0.721573 O\n0.123569 0.160155 0.778427 O\n0.376431 0.160155 0.278427 O\n0.108596 0.704600 0.331404 O\n0.391404 0.704600 0.831404 O\n0.891404 0.295400 0.668596 O\n0.608596 0.295400 0.168596 O\n0.909145 0.920554 0.038777 O\n0.590855 0.920554 0.538777 O\n0.090855 0.079446 0.961223 O\n0.409145 0.079446 0.461223 O\n0.809008 0.166515 0.861211 O\n0.690992 0.166515 0.361211 O\n0.190992 0.833485 0.138789 O\n0.309008 0.833485 0.638789 O\n0.070577 0.824248 0.028805 O\n0.429423 0.824248 0.528805 O\n0.929423 0.175752 0.971195 O\n0.570577 0.175752 0.471195 O\n0.966181 0.061316 0.849682 O\n0.533819 0.061316 0.349682 O\n0.033819 0.938684 0.150318 O\n0.466181 0.938684 0.650318 O\n0.018433 0.692070 0.218969 O\n0.481567 0.692070 0.718969 O\n0.981567 0.307930 0.781031 O\n0.518433 0.307930 0.281031 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Sb",
"density": 3.118627005122769,
"density_atomic": 0.045355064216946246,
"volume": 2910.369597727968,
"volume_molar": 13.277769228138181,
"formula_full": "Sb24 H12 C4 Cl52 O40",
"formula_reduced": "Sb6H3CCl13O10",
"formula_anonymous": "AB3C6D10E13",
"energy": -645.5665563800001,
"energy_per_atom": -4.890655730151516,
"energy_above_hull": null,
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"energy_uncorrected": -586.15855638,
"band_gap": 1.4889,
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"updated_at": "2021-11-28T01:34:41.634000Z",
"spacegroup": 14
},
{
"id": "mp-1246045",
"created_at": "2022-09-04T14:39:20.403824Z",
"structure_string": "Li1 Pb1 N1\n1.0\n3.711193 0.000000 0.000000\n-1.855596 3.213395 0.000000\n0.000000 0.000000 4.480922\nLi Pb N\n1 1 1\ndirect\n0.000036 0.000073 0.500000 Li\n0.666678 0.333356 0.000000 Pb\n0.666686 0.333371 0.500000 N\n",
"nsites": 3,
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"elements": [
"Li",
"Pb",
"N"
],
"chemical_system": "Li-N-Pb",
"density": 7.089574233631913,
"density_atomic": 0.05614049229269651,
"volume": 53.43736539321867,
"volume_molar": 10.726911208050522,
"formula_full": "Li1 Pb1 N1",
"formula_reduced": "LiPbN",
"formula_anonymous": "ABC",
"energy": -13.37315981,
"energy_per_atom": -4.457719936666667,
"energy_above_hull": null,
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"energy_uncorrected": -13.01215981,
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"updated_at": "2021-11-28T01:34:24.177000Z",
"spacegroup": 187
},
{
"id": "mp-1195626",
"created_at": "2022-09-04T14:39:20.407320Z",
"structure_string": "Sr4 Cd4 B8 O20\n1.0\n5.160688 3.864482 0.000000\n-5.160688 3.864482 0.000000\n0.000000 1.778621 11.125131\nSr Cd B O\n4 4 8 20\ndirect\n0.632732 0.367268 0.750000 Sr\n0.367268 0.632732 0.250000 Sr\n0.816109 0.183891 0.250000 Sr\n0.183891 0.816109 0.750000 Sr\n0.066636 0.262570 0.556801 Cd\n0.737430 0.933364 0.943199 Cd\n0.933364 0.737430 0.443199 Cd\n0.262570 0.066636 0.056801 Cd\n0.543492 0.270440 0.503747 B\n0.729560 0.456508 0.996253 B\n0.456508 0.729560 0.496253 B\n0.270440 0.543492 0.003747 B\n0.131455 0.324496 0.831327 B\n0.675504 0.868545 0.668673 B\n0.868545 0.675504 0.168673 B\n0.324496 0.131455 0.331327 B\n0.379269 0.187562 0.596275 O\n0.812438 0.620731 0.903725 O\n0.620731 0.812438 0.403725 O\n0.187562 0.379269 0.096275 O\n0.029202 0.385330 0.740070 O\n0.614670 0.970798 0.759930 O\n0.970798 0.614670 0.259930 O\n0.385330 0.029202 0.240070 O\n0.755638 0.364194 0.523697 O\n0.635806 0.244362 0.976303 O\n0.244362 0.635806 0.476303 O\n0.364194 0.755638 0.023697 O\n0.115786 0.127952 0.372437 O\n0.872048 0.884214 0.127563 O\n0.884214 0.872048 0.627563 O\n0.127952 0.115786 0.872437 O\n0.503459 0.269470 0.381318 O\n0.730530 0.496541 0.118682 O\n0.496541 0.730530 0.618682 O\n0.269470 0.503459 0.881318 O\n",
"nsites": 36,
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"B",
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"chemical_system": "B-Cd-O-Sr",
"density": 4.515214603824219,
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"volume": 443.74556107755757,
"volume_molar": 7.423050640095081,
"formula_full": "Sr4 Cd4 B8 O20",
"formula_reduced": "SrCdB2O5",
"formula_anonymous": "ABC2D5",
"energy": -261.28222202,
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"updated_at": "2021-11-28T01:34:32.611000Z",
"spacegroup": 15
},
{
"id": "mp-1246301",
"created_at": "2022-09-04T14:39:23.844364Z",
"structure_string": "K2 Ir1 N2\n1.0\n0.000000 -3.379848 0.000000\n-4.695194 0.000000 0.000000\n2.347597 1.689925 -6.794376\nK Ir N\n2 1 2\ndirect\n0.847448 0.847448 0.194896 K\n0.152552 0.152552 0.805104 K\n0.500000 0.500000 0.500000 Ir\n0.368241 0.368241 0.236484 N\n0.631759 0.631759 0.763516 N\n",
"nsites": 5,
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"elements": [
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"Ir",
"N"
],
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"density": 4.596073048507437,
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"volume": 107.82023845098952,
"volume_molar": 12.986173054572465,
"formula_full": "K2 Ir1 N2",
"formula_reduced": "K2IrN2",
"formula_anonymous": "AB2C2",
"energy": -26.99270120000001,
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"updated_at": "2021-11-28T01:34:36.336000Z",
"spacegroup": 71
},
{
"id": "mp-755174",
"created_at": "2022-09-04T14:39:20.387649Z",
"structure_string": "Mn6 O8 F4\n1.0\n-4.754763 4.744704 3.081759\n-0.083599 4.637646 -3.045901\n-4.638162 0.088256 -3.038764\nMn O F\n6 8 4\ndirect\n0.837825 0.680945 0.690703 Mn\n0.671528 0.331853 0.342118 Mn\n0.317898 0.646815 0.658864 Mn\n0.170752 0.316509 0.328230 Mn\n0.496754 0.991595 0.003345 Mn\n0.001083 0.028644 0.979408 Mn\n0.669581 0.026903 0.650111 O\n0.331827 0.349915 0.971085 O\n0.961420 0.234763 0.226315 O\n0.034833 0.780208 0.770917 O\n0.374741 0.429065 0.430509 O\n0.331169 0.959186 0.360851 O\n0.668490 0.638221 0.036909 O\n0.999344 0.325207 0.681119 O\n0.308959 0.873914 0.884766 F\n0.630488 0.576761 0.577473 F\n0.693534 0.099202 0.111611 F\n0.999772 0.710292 0.295668 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.479270254051349,
"density_atomic": 0.09099152619245977,
"volume": 197.8206186137321,
"volume_molar": 6.618353391789839,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -140.32040569,
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"spacegroup": 1
},
{
"id": "mp-1337025",
"created_at": "2022-09-04T14:39:20.401052Z",
"structure_string": "Ti4 Fe3 O12\n1.0\n-3.740314 3.740314 3.740314\n3.740314 -3.740314 3.740314\n3.740314 3.740314 -3.740314\nTi Fe O\n4 3 12\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.197872 0.889008 0.691136 O\n0.197872 0.506736 0.308864 O\n0.802128 0.493264 0.691136 O\n0.308864 0.197872 0.506736 O\n0.889008 0.691136 0.197872 O\n0.110992 0.308864 0.802128 O\n0.308864 0.802128 0.110992 O\n0.506736 0.308864 0.197872 O\n0.802128 0.110992 0.308864 O\n0.691136 0.197872 0.889008 O\n0.691136 0.802128 0.493264 O\n0.493264 0.691136 0.802128 O\n",
"nsites": 19,
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],
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"density": 4.371326101097343,
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"volume": 209.30720570191235,
"volume_molar": 6.634091867469425,
"formula_full": "Ti4 Fe3 O12",
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"formula_anonymous": "A3B4C12",
"energy": -166.87689299,
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"spacegroup": 204
},
{
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{
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{
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{
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}