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{
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"results": [
{
"id": "mp-1207557",
"created_at": "2022-09-04T14:45:52.726355Z",
"structure_string": "Yb4 Mn4 B16\n1.0\n3.347475 0.000000 0.000000\n0.000000 5.901099 0.000000\n0.000000 0.000000 11.426602\nYb Mn B\n4 4 16\ndirect\n0.500000 0.375650 0.151296 Yb\n0.500000 0.624350 0.848704 Yb\n0.500000 0.124350 0.651296 Yb\n0.500000 0.875650 0.348704 Yb\n0.500000 0.379065 0.421186 Mn\n0.500000 0.620935 0.578814 Mn\n0.500000 0.120935 0.921186 Mn\n0.500000 0.879065 0.078814 Mn\n0.000000 0.113161 0.046829 B\n0.000000 0.886839 0.953171 B\n0.000000 0.386839 0.546829 B\n0.000000 0.613161 0.453171 B\n0.000000 0.138373 0.466920 B\n0.000000 0.861627 0.533080 B\n0.000000 0.361627 0.966920 B\n0.000000 0.638373 0.033080 B\n0.000000 0.023153 0.190799 B\n0.000000 0.976847 0.809201 B\n0.000000 0.476847 0.690799 B\n0.000000 0.523153 0.309201 B\n0.000000 0.220579 0.317212 B\n0.000000 0.779421 0.682788 B\n0.000000 0.279421 0.817212 B\n0.000000 0.720579 0.182788 B\n",
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"elements": [
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"formula_full": "Yb4 Mn4 B16",
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"formula_anonymous": "ABC4",
"energy": -161.35014591,
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"updated_at": "2021-11-28T01:37:08.674000Z",
"spacegroup": 55
},
{
"id": "mp-1210592",
"created_at": "2022-09-04T14:45:52.733816Z",
"structure_string": "Mg4 P2\n1.0\n5.666730 0.000000 0.000000\n0.000000 5.666730 0.000000\n0.000000 0.000000 5.666730\nMg P\n4 2\ndirect\n0.250000 0.750000 0.750000 Mg\n0.750000 0.250000 0.750000 Mg\n0.750000 0.750000 0.250000 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n",
"nsites": 6,
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"elements": [
"Mg",
"P"
],
"chemical_system": "Mg-P",
"density": 1.4524660715370858,
"density_atomic": 0.03297263756497207,
"volume": 181.96906414226322,
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"formula_full": "Mg4 P2",
"formula_reduced": "Mg2P",
"formula_anonymous": "AB2",
"energy": -16.98053868,
"energy_per_atom": -2.8300897799999998,
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"band_gap": 0.0,
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"total_magnetization": 0.3650527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.144000Z",
"spacegroup": 224
},
{
"id": "mp-1023047",
"created_at": "2022-09-04T14:45:52.736760Z",
"structure_string": "Ba2 Mg12 Mn2\n1.0\n5.256602 0.000000 0.000000\n0.000000 6.790343 0.000000\n0.000000 0.000000 11.798228\nBa Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.165783 Ba\n0.500000 0.000000 0.665783 Ba\n0.500000 0.258098 0.419937 Mg\n0.500000 0.741902 0.419937 Mg\n0.000000 0.778783 0.081287 Mg\n0.000000 0.221217 0.081287 Mg\n0.000000 0.000000 0.327032 Mg\n0.000000 0.500000 0.347498 Mg\n0.500000 0.758098 0.919937 Mg\n0.500000 0.241902 0.919937 Mg\n0.000000 0.278783 0.581287 Mg\n0.000000 0.721217 0.581287 Mg\n0.000000 0.500000 0.827032 Mg\n0.000000 0.000000 0.847498 Mg\n0.500000 0.000000 0.157235 Mn\n0.500000 0.500000 0.657235 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Mn"
],
"chemical_system": "Ba-Mg-Mn",
"density": 2.6662711051826955,
"density_atomic": 0.037993245136804174,
"volume": 421.12749101552134,
"volume_molar": 15.850556430006904,
"formula_full": "Ba2 Mg12 Mn2",
"formula_reduced": "BaMg6Mn",
"formula_anonymous": "ABC6",
"energy": -37.49178333,
"energy_per_atom": -2.343236458125,
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"updated_at": "2021-11-28T01:37:09.247000Z",
"spacegroup": 38
},
{
"id": "mp-626483",
"created_at": "2022-09-04T14:45:52.739234Z",
"structure_string": "H16 S4 O20\n1.0\n6.965714 0.000000 0.000000\n0.000000 7.669250 0.000000\n0.000000 2.830870 8.365997\nH S O\n16 4 20\ndirect\n0.563012 0.390267 0.119113 H\n0.436988 0.390267 0.619113 H\n0.590776 0.964714 0.056482 H\n0.409224 0.964714 0.556482 H\n0.940536 0.360029 0.721869 H\n0.803916 0.230934 0.877747 H\n0.980117 0.366273 0.906071 H\n0.681878 0.734944 0.647962 H\n0.292095 0.775149 0.576813 H\n0.354437 0.807132 0.737625 H\n0.645563 0.807132 0.237625 H\n0.318122 0.734944 0.147962 H\n0.707905 0.775149 0.076813 H\n0.196084 0.230934 0.377747 H\n0.059464 0.360029 0.221869 H\n0.019883 0.366273 0.406071 H\n0.917641 0.685096 0.510649 S\n0.439025 0.266275 0.953375 S\n0.560975 0.266275 0.453375 S\n0.082359 0.685096 0.010649 S\n0.213921 0.773249 0.881426 O\n0.694936 0.162659 0.572608 O\n0.305064 0.162659 0.072608 O\n0.786079 0.773249 0.381426 O\n0.813722 0.685683 0.671993 O\n0.363057 0.354848 0.792850 O\n0.636943 0.354848 0.292850 O\n0.186278 0.685683 0.171993 O\n0.952073 0.486145 0.536426 O\n0.525785 0.431260 0.000829 O\n0.474215 0.431260 0.500829 O\n0.047927 0.486145 0.036426 O\n0.096744 0.785745 0.501301 O\n0.611111 0.145160 0.947800 O\n0.388889 0.145160 0.447800 O\n0.903256 0.785745 0.001301 O\n0.937797 0.287058 0.841147 O\n0.408335 0.820981 0.627099 O\n0.591665 0.820981 0.127099 O\n0.062203 0.287058 0.341147 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"H",
"S",
"O"
],
"chemical_system": "H-O-S",
"density": 1.7253679536237794,
"density_atomic": 0.0895001478383184,
"volume": 446.92663605718076,
"volume_molar": 6.728637779324084,
"formula_full": "H16 S4 O20",
"formula_reduced": "H4SO5",
"formula_anonymous": "AB4C5",
"energy": -228.08272225,
"energy_per_atom": -5.70206805625,
"energy_above_hull": null,
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"band_gap": 5.2943,
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"total_magnetization": 0.0006146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.413000Z",
"spacegroup": 7
},
{
"id": "mp-729291",
"created_at": "2022-09-04T14:45:52.741129Z",
"structure_string": "Rb4 Tm4 N16 O60\n1.0\n11.626072 0.000000 0.000000\n0.000000 10.626601 0.000000\n0.000000 6.213088 11.002069\nRb Tm N O\n4 4 16 60\ndirect\n0.298101 0.686935 0.951312 Rb\n0.201899 0.686935 0.451312 Rb\n0.701899 0.313065 0.048688 Rb\n0.798101 0.313065 0.548688 Rb\n0.352785 0.296402 0.419180 Tm\n0.147215 0.296402 0.919180 Tm\n0.647215 0.703598 0.580820 Tm\n0.852785 0.703598 0.080820 Tm\n0.902052 0.414033 0.254280 N\n0.597948 0.414033 0.754280 N\n0.097948 0.585967 0.745720 N\n0.402052 0.585967 0.245720 N\n0.642350 0.704953 0.969028 N\n0.857650 0.704953 0.469028 N\n0.357650 0.295047 0.030972 N\n0.142350 0.295047 0.530972 N\n0.760749 0.914886 0.617923 N\n0.739251 0.914886 0.117923 N\n0.239251 0.085114 0.382077 N\n0.260749 0.085114 0.882077 N\n0.583061 0.268628 0.352916 N\n0.916939 0.268628 0.852916 N\n0.416939 0.731372 0.647084 N\n0.083061 0.731372 0.147084 N\n0.894240 0.450380 0.141765 O\n0.605760 0.450380 0.641765 O\n0.105760 0.549620 0.858235 O\n0.394240 0.549620 0.358235 O\n0.375523 0.483874 0.220663 O\n0.124477 0.483874 0.720663 O\n0.624477 0.516126 0.779337 O\n0.875523 0.516126 0.279337 O\n0.931838 0.293794 0.334415 O\n0.568162 0.293794 0.834415 O\n0.068162 0.706206 0.665585 O\n0.431838 0.706206 0.165585 O\n0.688861 0.589041 0.057589 O\n0.811139 0.589041 0.557589 O\n0.311139 0.410959 0.942411 O\n0.188861 0.410959 0.442411 O\n0.203073 0.180314 0.568818 O\n0.296927 0.180314 0.068818 O\n0.796927 0.819686 0.431182 O\n0.703073 0.819686 0.931182 O\n0.548587 0.702022 0.926324 O\n0.951413 0.702022 0.426324 O\n0.451413 0.297978 0.073676 O\n0.048587 0.297978 0.573676 O\n0.225092 0.223965 0.318109 O\n0.274908 0.223965 0.818109 O\n0.774908 0.776035 0.681891 O\n0.725092 0.776035 0.181891 O\n0.314717 0.041892 0.465729 O\n0.185283 0.041892 0.965729 O\n0.685283 0.958108 0.534271 O\n0.814717 0.958108 0.034271 O\n0.818165 0.998379 0.638504 O\n0.681835 0.998379 0.138504 O\n0.181835 0.001621 0.361496 O\n0.318165 0.001621 0.861496 O\n0.498036 0.202381 0.338551 O\n0.001964 0.202381 0.838551 O\n0.501964 0.797619 0.661449 O\n0.998036 0.797619 0.161449 O\n0.678963 0.274264 0.309579 O\n0.821037 0.274264 0.809579 O\n0.321037 0.725736 0.690421 O\n0.178963 0.725736 0.190421 O\n0.561776 0.331692 0.416633 O\n0.938224 0.331692 0.916633 O\n0.438224 0.668308 0.583367 O\n0.061776 0.668308 0.083367 O\n0.471325 0.120494 0.672062 O\n0.028675 0.120494 0.172062 O\n0.528675 0.879506 0.327938 O\n0.971325 0.879506 0.827938 O\n0.933683 0.743386 0.888645 O\n0.566317 0.743386 0.388645 O\n0.066317 0.256614 0.111355 O\n0.433683 0.256614 0.611355 O\n0.066812 0.899638 0.774156 O\n0.433188 0.899638 0.274156 O\n0.933188 0.100362 0.225844 O\n0.566812 0.100362 0.725844 O\n",
"nsites": 84,
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"elements": [
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"Tm",
"N",
"O"
],
"chemical_system": "N-O-Rb-Tm",
"density": 2.6896848579081754,
"density_atomic": 0.06179844384946558,
"volume": 1359.2575276590303,
"volume_molar": 9.74480971506223,
"formula_full": "Rb4 Tm4 N16 O60",
"formula_reduced": "RbTmN4O15",
"formula_anonymous": "ABC4D15",
"energy": -517.77240048,
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"spacegroup": 14
},
{
"id": "mp-1025194",
"created_at": "2022-09-04T14:45:52.743609Z",
"structure_string": "Pr2 Fe2 Si2 C1\n1.0\n2.005534 5.427621 0.000000\n-2.005534 5.427621 0.000000\n0.000000 4.349414 5.505828\nPr Fe Si C\n2 2 2 1\ndirect\n0.441094 0.441094 0.301587 Pr\n0.558906 0.558906 0.698413 Pr\n0.805350 0.805350 0.086786 Fe\n0.194650 0.194650 0.913214 Fe\n0.820359 0.820359 0.744683 Si\n0.179641 0.179641 0.255317 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"Si",
"C"
],
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"volume": 119.86494180642097,
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"formula_full": "Pr2 Fe2 Si2 C1",
"formula_reduced": "Pr2Fe2Si2C",
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"energy": -50.48714666,
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"spacegroup": 12
},
{
"id": "mp-1177929",
"created_at": "2022-09-04T14:45:52.800710Z",
"structure_string": "Li2 Mg1 Co3 O8\n1.0\n2.866282 4.895808 0.000000\n-2.866282 4.895808 0.000000\n0.000000 3.221280 4.945848\nLi Mg Co O\n2 1 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.264167 0.264167 0.202276 O\n0.288026 0.751627 0.202094 O\n0.758639 0.758639 0.213129 O\n0.751627 0.288026 0.202094 O\n0.248373 0.711974 0.797906 O\n0.241361 0.241361 0.786871 O\n0.711974 0.248373 0.797906 O\n0.735833 0.735833 0.797724 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
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"density": 4.103043288228653,
"density_atomic": 0.10085884277637425,
"volume": 138.8078587322384,
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"formula_full": "Li2 Mg1 Co3 O8",
"formula_reduced": "Li2MgCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -87.60043456999999,
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"updated_at": "2021-11-28T01:37:10.527000Z",
"spacegroup": 12
},
{
"id": "mp-29483",
"created_at": "2022-09-04T14:45:52.750983Z",
"structure_string": "Mg4 In4 Br12\n1.0\n4.010462 0.000000 0.000000\n0.000000 9.642312 0.000000\n0.000000 0.000000 15.658998\nMg In Br\n4 4 12\ndirect\n0.250000 0.161497 0.553269 Mg\n0.750000 0.838503 0.446731 Mg\n0.250000 0.661497 0.946731 Mg\n0.750000 0.338503 0.053269 Mg\n0.250000 0.471573 0.324419 In\n0.750000 0.528427 0.675581 In\n0.250000 0.971573 0.175581 In\n0.750000 0.028427 0.824419 In\n0.750000 0.479938 0.900873 Br\n0.250000 0.520062 0.099127 Br\n0.750000 0.979938 0.599127 Br\n0.250000 0.020062 0.400873 Br\n0.750000 0.825117 0.002581 Br\n0.250000 0.174883 0.997419 Br\n0.750000 0.325117 0.497419 Br\n0.250000 0.674883 0.502581 Br\n0.750000 0.226173 0.206569 Br\n0.250000 0.773827 0.793431 Br\n0.750000 0.726173 0.293431 Br\n0.250000 0.273827 0.706569 Br\n",
"nsites": 20,
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"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-Mg",
"density": 4.155465016565667,
"density_atomic": 0.033028620984943594,
"volume": 605.5354236290152,
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"formula_full": "Mg4 In4 Br12",
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"formula_anonymous": "ABC3",
"energy": -66.69987644999999,
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"spacegroup": 62
},
{
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