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{
"count": 146323,
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"results": [
{
"id": "mp-770912",
"created_at": "2022-09-04T14:40:52.133657Z",
"structure_string": "Na8 Mn4 Si4 C4 O28\n1.0\n0.160497 6.449069 5.222396\n0.160497 -6.449069 5.222396\n8.879326 0.000000 -5.172466\nNa Mn Si C O\n8 4 4 4 28\ndirect\n0.248596 0.234861 0.241619 Na\n0.748596 0.734861 0.241619 Na\n0.484861 0.998596 0.241619 Na\n0.984861 0.498596 0.241619 Na\n0.015139 0.501404 0.758381 Na\n0.515139 0.001404 0.758381 Na\n0.251404 0.265139 0.758381 Na\n0.751404 0.765139 0.758381 Na\n0.445208 0.695208 0.349212 Mn\n0.054792 0.804792 0.650788 Mn\n0.945208 0.195208 0.349212 Mn\n0.554792 0.304792 0.650788 Mn\n0.697566 0.447566 0.429562 Si\n0.197566 0.947566 0.429562 Si\n0.802434 0.052434 0.570438 Si\n0.302434 0.552434 0.570438 Si\n0.777625 0.027625 0.080643 C\n0.277625 0.527625 0.080643 C\n0.722375 0.472375 0.919357 C\n0.222375 0.972375 0.919357 C\n0.307707 0.057707 0.054950 O\n0.807707 0.557707 0.054950 O\n0.192293 0.442293 0.945050 O\n0.692293 0.942293 0.945050 O\n0.920120 0.170120 0.140278 O\n0.420120 0.670120 0.140278 O\n0.579880 0.329880 0.859722 O\n0.079880 0.829880 0.859722 O\n0.734970 0.984970 0.183140 O\n0.234970 0.484970 0.183140 O\n0.765030 0.515030 0.816860 O\n0.265030 0.015030 0.816860 O\n0.649215 0.899215 0.413980 O\n0.149215 0.399215 0.413980 O\n0.850785 0.600785 0.586020 O\n0.350785 0.100785 0.586020 O\n0.558939 0.308939 0.466692 O\n0.058939 0.808939 0.466692 O\n0.941061 0.191061 0.533308 O\n0.441061 0.691061 0.533308 O\n0.583852 0.536944 0.328165 O\n0.083852 0.036944 0.328165 O\n0.786944 0.333852 0.328165 O\n0.286944 0.833852 0.328165 O\n0.713056 0.166148 0.671835 O\n0.213056 0.666148 0.671835 O\n0.916148 0.963056 0.671835 O\n0.416148 0.463056 0.671835 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Si",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-Si",
"density": 2.760342931721539,
"density_atomic": 0.07884210606987077,
"volume": 608.8117427692996,
"volume_molar": 7.638229190203406,
"formula_full": "Na8 Mn4 Si4 C4 O28",
"formula_reduced": "Na2MnSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -354.09440531,
"energy_per_atom": -7.376966777291667,
"energy_above_hull": null,
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"energy_uncorrected": -328.18640531,
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"is_magnetic": true,
"total_magnetization": 9e-07,
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"updated_at": "2021-11-28T01:35:20.921000Z",
"spacegroup": 11
},
{
"id": "mp-1204707",
"created_at": "2022-09-04T14:42:23.661571Z",
"structure_string": "Fe12 P16 H32 N4 O48\n1.0\n0.007189 0.000000 -9.435652\n0.000000 -10.263243 0.000000\n-12.562141 0.000000 2.182146\nFe P H N O\n12 16 32 4 48\ndirect\n0.196653 0.251809 0.126228 Fe\n0.303347 0.751809 0.873772 Fe\n0.803347 0.748191 0.873772 Fe\n0.696653 0.248191 0.126228 Fe\n0.225489 0.064569 0.915293 Fe\n0.274511 0.564569 0.084707 Fe\n0.774511 0.935431 0.084707 Fe\n0.725489 0.435431 0.915293 Fe\n0.325565 0.130940 0.364690 Fe\n0.174435 0.630940 0.635310 Fe\n0.674435 0.869060 0.635310 Fe\n0.825565 0.369060 0.364690 Fe\n0.974038 0.101267 0.289160 P\n0.525962 0.601267 0.710840 P\n0.025962 0.898733 0.710840 P\n0.474038 0.398733 0.289160 P\n0.444416 0.024563 0.151403 P\n0.055584 0.524563 0.848597 P\n0.555584 0.975437 0.848597 P\n0.944416 0.475437 0.151403 P\n0.898615 0.158029 0.940428 P\n0.601385 0.658029 0.059572 P\n0.101385 0.841971 0.059572 P\n0.398615 0.341971 0.940428 P\n0.176028 0.388201 0.467687 P\n0.323972 0.888201 0.532313 P\n0.823972 0.611799 0.532313 P\n0.676028 0.111799 0.467687 P\n0.995745 0.081991 0.399702 H\n0.504255 0.581991 0.600298 H\n0.004255 0.918009 0.600298 H\n0.495745 0.418009 0.399702 H\n0.436118 0.897689 0.110385 H\n0.063882 0.397689 0.889615 H\n0.563882 0.102311 0.889615 H\n0.936118 0.602311 0.110385 H\n0.886384 0.049884 0.872488 H\n0.613616 0.549884 0.127512 H\n0.113616 0.950116 0.127512 H\n0.386384 0.450116 0.872488 H\n0.196847 0.459977 0.377444 H\n0.303153 0.959977 0.622556 H\n0.803153 0.540023 0.622556 H\n0.696847 0.040023 0.377444 H\n0.893822 0.251300 0.600226 H\n0.606178 0.751300 0.399774 H\n0.106178 0.748700 0.399774 H\n0.393822 0.248700 0.600226 H\n0.014214 0.172738 0.695887 H\n0.485786 0.672738 0.304113 H\n0.985786 0.827262 0.304113 H\n0.514214 0.327262 0.695887 H\n0.888187 0.266845 0.733500 H\n0.611813 0.766845 0.266500 H\n0.111813 0.733155 0.266500 H\n0.388187 0.233155 0.733500 H\n0.020502 0.339511 0.682101 H\n0.479498 0.839511 0.317899 H\n0.979498 0.660489 0.317899 H\n0.520502 0.160489 0.682101 H\n0.954698 0.257859 0.676471 N\n0.545302 0.757859 0.323529 N\n0.045302 0.742141 0.323529 N\n0.454698 0.242141 0.676471 N\n0.124220 0.140203 0.262743 O\n0.375780 0.640203 0.737257 O\n0.875780 0.859797 0.737257 O\n0.624220 0.359797 0.262743 O\n0.366023 0.283538 0.265892 O\n0.133977 0.783538 0.734108 O\n0.633977 0.716462 0.734108 O\n0.866023 0.216462 0.265892 O\n0.326615 0.104824 0.080938 O\n0.173385 0.604824 0.919062 O\n0.673385 0.895176 0.919062 O\n0.826615 0.395176 0.080938 O\n0.061624 0.176956 0.981179 O\n0.438376 0.676956 0.018821 O\n0.938376 0.823044 0.018821 O\n0.561624 0.323044 0.981179 O\n0.097694 0.427482 0.144759 O\n0.402306 0.927482 0.855241 O\n0.902306 0.572518 0.855241 O\n0.597694 0.072518 0.144759 O\n0.318347 0.378356 0.032356 O\n0.181653 0.878356 0.967644 O\n0.681653 0.621644 0.967644 O\n0.818347 0.121644 0.032356 O\n0.413850 0.012231 0.265997 O\n0.086150 0.512231 0.734003 O\n0.586150 0.987769 0.734003 O\n0.913850 0.487769 0.265997 O\n0.265613 0.261479 0.470446 O\n0.234387 0.761479 0.529554 O\n0.734387 0.738521 0.529554 O\n0.765613 0.238521 0.470446 O\n0.263854 0.970970 0.433933 O\n0.236146 0.470970 0.566067 O\n0.736146 0.029030 0.566067 O\n0.763854 0.529030 0.433933 O\n0.515558 0.142644 0.458762 O\n0.984442 0.642644 0.541238 O\n0.484442 0.857356 0.541238 O\n0.015558 0.357356 0.458762 O\n0.086889 0.025754 0.763320 O\n0.413111 0.525754 0.236680 O\n0.913111 0.974246 0.236680 O\n0.586889 0.474246 0.763320 O\n0.328710 0.227960 0.871342 O\n0.171290 0.727960 0.128658 O\n0.671290 0.772040 0.128658 O\n0.828710 0.272040 0.871342 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-P",
"density": 2.7603336791213624,
"density_atomic": 0.09207788049182489,
"volume": 1216.3616212901848,
"volume_molar": 6.540268659349381,
"formula_full": "Fe12 P16 H32 N4 O48",
"formula_reduced": "Fe3P4H8NO12",
"formula_anonymous": "AB3C4D8E12",
"energy": -755.9505593,
"energy_per_atom": -6.749558565178572,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -694.4585593,
"band_gap": 1.7257,
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"total_magnetization": 52.0001051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.371000Z",
"spacegroup": 14
},
{
"id": "mp-756243",
"created_at": "2022-09-04T14:45:03.704446Z",
"structure_string": "Li4 Mn2 F10\n1.0\n2.050473 -4.939682 0.000000\n2.050473 4.939682 0.000000\n0.000000 0.000000 9.729333\nLi Mn F\n4 2 10\ndirect\n0.139465 0.860535 0.929045 Li\n0.139465 0.860535 0.570955 Li\n0.860535 0.139465 0.070955 Li\n0.860535 0.139465 0.429045 Li\n0.190326 0.809674 0.250000 Mn\n0.809674 0.190326 0.750000 Mn\n0.054320 0.945680 0.116788 F\n0.054320 0.945680 0.383212 F\n0.686721 0.313279 0.904338 F\n0.686721 0.313279 0.595662 F\n0.252823 0.747177 0.750000 F\n0.747177 0.252823 0.250000 F\n0.313279 0.686721 0.404338 F\n0.313279 0.686721 0.095662 F\n0.945680 0.054320 0.616788 F\n0.945680 0.054320 0.883212 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.7603163476613997,
"density_atomic": 0.08118090202645387,
"volume": 197.09069005892778,
"volume_molar": 7.418174237627474,
"formula_full": "Li4 Mn2 F10",
"formula_reduced": "Li2MnF5",
"formula_anonymous": "AB2C5",
"energy": -92.77554574,
"energy_per_atom": -5.79847160875,
"energy_above_hull": null,
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"band_gap": 1.619,
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"updated_at": "2021-11-28T01:36:53.128000Z",
"spacegroup": 63
},
{
"id": "mp-1020620",
"created_at": "2022-09-04T14:44:17.776750Z",
"structure_string": "Rb5 Li6 B11 O22\n1.0\n3.607056 5.894853 0.000000\n-3.607056 5.894853 0.000000\n0.000000 4.084614 13.295918\nRb Li B O\n5 6 11 22\ndirect\n0.049206 0.303890 0.212947 Rb\n0.696110 0.950794 0.787053 Rb\n0.468372 0.125767 0.411684 Rb\n0.874233 0.531628 0.588316 Rb\n0.020640 0.979360 0.000000 Rb\n0.574739 0.585815 0.404469 Li\n0.414185 0.425261 0.595531 Li\n0.569512 0.884116 0.232007 Li\n0.115884 0.430488 0.767993 Li\n0.912099 0.502323 0.954159 Li\n0.497677 0.087901 0.045841 Li\n0.551242 0.354188 0.164161 B\n0.645812 0.448758 0.835839 B\n0.157481 0.831042 0.409378 B\n0.168958 0.842519 0.590622 B\n0.315124 0.711205 0.234876 B\n0.288795 0.684876 0.765124 B\n0.954034 0.733022 0.316040 B\n0.266978 0.045966 0.683960 B\n0.870454 0.129546 0.500000 B\n0.601601 0.689861 0.074697 B\n0.310139 0.398399 0.925303 B\n0.563958 0.158097 0.159138 O\n0.841903 0.436042 0.840862 O\n0.424963 0.811709 0.141770 O\n0.188291 0.575037 0.858230 O\n0.777547 0.697618 0.316461 O\n0.302382 0.222453 0.683539 O\n0.666816 0.460201 0.085690 O\n0.539799 0.333184 0.914310 O\n0.433600 0.465718 0.245554 O\n0.534282 0.566400 0.754446 O\n0.682979 0.317021 0.500000 O\n0.012230 0.727070 0.406525 O\n0.272930 0.987770 0.593475 O\n0.017963 0.071655 0.410687 O\n0.928345 0.982037 0.589313 O\n0.086536 0.774181 0.225494 O\n0.225819 0.913464 0.774506 O\n0.330726 0.795753 0.318855 O\n0.204247 0.669274 0.681145 O\n0.268944 0.731056 0.500000 O\n0.709535 0.789009 0.001852 O\n0.210991 0.290465 0.998148 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O-Rb",
"density": 2.760280593656304,
"density_atomic": 0.07781771753384226,
"volume": 565.423934219926,
"volume_molar": 7.7387784566940345,
"formula_full": "Rb5 Li6 B11 O22",
"formula_reduced": "Rb5Li6(BO2)11",
"formula_anonymous": "A5B6C11D22",
"energy": -317.04611755,
"energy_per_atom": -7.2055935806818185,
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"updated_at": "2021-11-28T01:36:37.651000Z",
"spacegroup": 5
},
{
"id": "mp-757017",
"created_at": "2022-09-04T14:40:26.727410Z",
"structure_string": "Li12 Mn4 Si24 O60\n1.0\n8.018271 0.000000 0.000000\n0.000000 9.726021 0.000000\n0.000000 0.000000 14.942686\nLi Mn Si O\n12 4 24 60\ndirect\n0.750000 0.083679 0.933756 Li\n0.750000 0.416321 0.433756 Li\n0.001160 0.502095 0.758117 Li\n0.498840 0.502095 0.758117 Li\n0.501160 0.497905 0.241883 Li\n0.998840 0.497905 0.241883 Li\n0.250000 0.583679 0.566244 Li\n0.250000 0.916321 0.066244 Li\n0.501160 0.002095 0.741883 Li\n0.998840 0.002095 0.741883 Li\n0.498840 0.997905 0.258117 Li\n0.001160 0.997905 0.258117 Li\n0.750000 0.253357 0.748690 Mn\n0.750000 0.246643 0.248690 Mn\n0.250000 0.746643 0.251310 Mn\n0.250000 0.753357 0.751310 Mn\n0.250000 0.023494 0.598579 Si\n0.250000 0.022023 0.400631 Si\n0.437968 0.206749 0.899779 Si\n0.062032 0.206749 0.899779 Si\n0.059912 0.205226 0.100705 Si\n0.440088 0.205226 0.100705 Si\n0.059912 0.294774 0.600705 Si\n0.437968 0.293251 0.399779 Si\n0.440088 0.294774 0.600705 Si\n0.062032 0.293251 0.399779 Si\n0.250000 0.477977 0.900631 Si\n0.250000 0.476506 0.098579 Si\n0.750000 0.522023 0.099369 Si\n0.750000 0.523494 0.901421 Si\n0.562032 0.706749 0.600221 Si\n0.937968 0.706749 0.600221 Si\n0.940088 0.705226 0.399295 Si\n0.559912 0.705226 0.399295 Si\n0.940088 0.794774 0.899295 Si\n0.562032 0.793251 0.100221 Si\n0.937968 0.793251 0.100221 Si\n0.559912 0.794774 0.899295 Si\n0.750000 0.976506 0.401421 Si\n0.750000 0.977977 0.599369 Si\n0.750000 0.049175 0.500172 O\n0.750000 0.082017 0.682227 O\n0.750000 0.078483 0.317659 O\n0.411924 0.127482 0.607355 O\n0.088076 0.127482 0.607355 O\n0.412816 0.125670 0.390935 O\n0.087184 0.125670 0.390935 O\n0.250000 0.138616 0.891850 O\n0.250000 0.132657 0.101806 O\n0.927859 0.147682 0.830522 O\n0.572141 0.147682 0.830522 O\n0.943850 0.152863 0.179854 O\n0.556150 0.152863 0.179854 O\n0.516866 0.168715 0.000131 O\n0.983134 0.168715 0.000131 O\n0.516866 0.331285 0.500131 O\n0.983134 0.331285 0.500131 O\n0.927859 0.352318 0.330522 O\n0.943850 0.347137 0.679854 O\n0.556150 0.347137 0.679854 O\n0.572141 0.352318 0.330522 O\n0.250000 0.367343 0.601806 O\n0.250000 0.361384 0.391850 O\n0.087184 0.374330 0.890935 O\n0.412816 0.374330 0.890935 O\n0.411924 0.372518 0.107355 O\n0.088076 0.372518 0.107355 O\n0.750000 0.421517 0.817659 O\n0.750000 0.417983 0.182227 O\n0.750000 0.450825 0.000172 O\n0.250000 0.549175 0.999828 O\n0.250000 0.582017 0.817773 O\n0.250000 0.578483 0.182341 O\n0.912816 0.625670 0.109065 O\n0.587184 0.625670 0.109065 O\n0.911924 0.627482 0.892645 O\n0.588076 0.627482 0.892645 O\n0.750000 0.632657 0.398194 O\n0.750000 0.638616 0.608150 O\n0.443850 0.652863 0.320146 O\n0.056150 0.652863 0.320146 O\n0.427859 0.647682 0.669478 O\n0.072141 0.647682 0.669478 O\n0.016866 0.668715 0.499869 O\n0.483134 0.668715 0.499869 O\n0.016866 0.831285 0.999869 O\n0.483134 0.831285 0.999869 O\n0.443850 0.847137 0.820146 O\n0.427859 0.852318 0.169478 O\n0.056150 0.847137 0.820146 O\n0.072141 0.852318 0.169478 O\n0.750000 0.867343 0.898194 O\n0.750000 0.861384 0.108150 O\n0.588076 0.872518 0.392645 O\n0.587184 0.874330 0.609065 O\n0.912816 0.874330 0.609065 O\n0.911924 0.872518 0.392645 O\n0.250000 0.921517 0.682341 O\n0.250000 0.917983 0.317773 O\n0.250000 0.950825 0.499828 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.7602448430881776,
"density_atomic": 0.08581345667270662,
"volume": 1165.3183996701239,
"volume_molar": 7.017711433031424,
"formula_full": "Li12 Mn4 Si24 O60",
"formula_reduced": "Li3Mn(Si2O5)3",
"formula_anonymous": "AB3C6D15",
"energy": -781.97247001,
"energy_per_atom": -7.8197247001,
"energy_above_hull": null,
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"energy_uncorrected": -734.08047001,
"band_gap": 3.5618000000000003,
"is_gap_direct": true,
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"total_magnetization": 15.9999749,
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"updated_at": "2021-11-28T01:34:56.827000Z",
"spacegroup": 62
},
{
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