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{
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"results": [
{
"id": "mp-776982",
"created_at": "2022-09-04T14:41:59.758422Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.084601 0.000000 0.000000\n4.535008 7.900333 0.000000\n0.288190 0.216832 10.414704\nLi Mn B O\n9 12 12 36\ndirect\n0.613980 0.611337 0.110353 Li\n0.723100 0.714391 0.332406 Li\n0.059787 0.045485 0.830859 Li\n0.745972 0.696064 0.849372 Li\n0.933634 0.954945 0.078234 Li\n0.283110 0.283551 0.581335 Li\n0.936589 0.965716 0.581870 Li\n0.359347 0.404945 0.328810 Li\n0.400801 0.378181 0.830497 Li\n0.259136 0.966298 0.120010 Mn\n0.399275 0.723135 0.868204 Mn\n0.723673 0.360564 0.369968 Mn\n0.609971 0.915774 0.622939 Mn\n0.935600 0.305395 0.620874 Mn\n0.981358 0.594133 0.121686 Mn\n0.073317 0.367371 0.877109 Mn\n0.382962 0.042078 0.367449 Mn\n0.053258 0.752633 0.368045 Mn\n0.297476 0.613091 0.612961 Mn\n0.579882 0.283788 0.110990 Mn\n0.716419 0.045639 0.864776 Mn\n0.270535 0.951813 0.618199 B\n0.400661 0.710783 0.366285 B\n0.725432 0.386653 0.878691 B\n0.919508 0.285272 0.127991 B\n0.616654 0.935258 0.134584 B\n0.053107 0.400364 0.368698 B\n0.969212 0.607543 0.633804 B\n0.392908 0.048432 0.873248 B\n0.070140 0.716255 0.881332 B\n0.267091 0.630795 0.124734 B\n0.706441 0.061194 0.378454 B\n0.615659 0.257215 0.615906 B\n0.359560 0.706822 0.084815 O\n0.297345 0.884641 0.337670 O\n0.373200 0.786279 0.659413 O\n0.286263 0.983472 0.909004 O\n0.707906 0.327269 0.556008 O\n0.572576 0.627760 0.359322 O\n0.751990 0.372313 0.179146 O\n0.654682 0.555448 0.905916 O\n0.889861 0.295381 0.826957 O\n0.000837 0.115561 0.115370 O\n0.560806 0.935419 0.835790 O\n0.707845 0.762181 0.142246 O\n0.632535 0.960093 0.407020 O\n0.098630 0.039162 0.637641 O\n0.944306 0.345688 0.414737 O\n0.800641 0.682336 0.664822 O\n0.994519 0.379324 0.083948 O\n0.979571 0.565404 0.312156 O\n0.070682 0.433838 0.663658 O\n0.989493 0.624835 0.930574 O\n0.355839 0.034349 0.560015 O\n0.875483 0.999424 0.392268 O\n0.225106 0.305688 0.384091 O\n0.039744 0.699630 0.576418 O\n0.332682 0.218348 0.873960 O\n0.445566 0.027183 0.181316 O\n0.981095 0.890024 0.884898 O\n0.088819 0.735069 0.150501 O\n0.234800 0.624030 0.834457 O\n0.332839 0.461291 0.143353 O\n0.444126 0.353058 0.636488 O\n0.313679 0.624160 0.402759 O\n0.688335 0.027089 0.080497 O\n0.601660 0.231574 0.338722 O\n0.705038 0.088552 0.657173 O\n0.632830 0.303491 0.906210 O\n",
"nsites": 69,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
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"density": 3.1710824828935094,
"density_atomic": 0.0923104577660175,
"volume": 747.4776062198357,
"volume_molar": 6.52379037623725,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.18246115,
"energy_per_atom": -8.060615378985506,
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"energy_uncorrected": -511.43446115,
"band_gap": 0.4278000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.9330881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.778000Z",
"spacegroup": 1
},
{
"id": "mp-15202",
"created_at": "2022-09-04T14:42:10.475813Z",
"structure_string": "Li12 Ca24 Mo8 N32 O6\n1.0\n10.720409 0.000000 -3.790237\n-5.360205 9.284147 -3.790237\n0.000000 0.000000 11.370711\nLi Ca Mo N O\n12 24 8 32 6\ndirect\n0.250000 0.275180 0.025181 Li\n0.250000 0.974820 0.724819 Li\n0.775181 0.750000 0.525181 Li\n0.525181 0.775180 0.750000 Li\n0.724819 0.250000 0.974820 Li\n0.974820 0.724819 0.250000 Li\n0.750000 0.224819 0.474819 Li\n0.224820 0.474820 0.750000 Li\n0.275181 0.025181 0.250000 Li\n0.025181 0.250000 0.275181 Li\n0.474819 0.750000 0.224820 Li\n0.750001 0.525181 0.775181 Li\n0.595011 0.538450 0.208227 Ca\n0.961551 0.556562 0.669777 Ca\n0.291773 0.830223 0.386785 Ca\n0.904988 0.113215 0.943438 Ca\n0.113216 0.943438 0.904988 Ca\n0.943437 0.904988 0.113215 Ca\n0.095012 0.708227 0.038450 Ca\n0.169778 0.056563 0.461551 Ca\n0.330222 0.791773 0.886785 Ca\n0.443438 0.613215 0.404988 Ca\n0.613215 0.404988 0.443438 Ca\n0.038450 0.095012 0.708227 Ca\n0.056562 0.461551 0.169777 Ca\n0.886785 0.330223 0.791773 Ca\n0.708228 0.038450 0.095012 Ca\n0.461550 0.169778 0.056563 Ca\n0.791773 0.886784 0.330223 Ca\n0.669778 0.961551 0.556562 Ca\n0.830223 0.386785 0.291773 Ca\n0.386785 0.291773 0.830223 Ca\n0.538449 0.208227 0.595012 Ca\n0.208227 0.595011 0.538449 Ca\n0.556562 0.669778 0.961551 Ca\n0.404988 0.443438 0.613216 Ca\n0.275802 0.275802 0.275802 Mo\n0.724198 0.500000 0.000000 Mo\n0.500000 0.000000 0.724199 Mo\n0.000000 0.724198 0.500000 Mo\n0.500000 0.000000 0.224199 Mo\n0.000000 0.224199 0.500000 Mo\n0.224198 0.500000 0.000000 Mo\n0.775802 0.775802 0.775802 Mo\n0.110734 0.110734 0.110734 N\n0.889266 0.500000 0.000000 N\n0.500000 0.000000 0.889267 N\n0.000001 0.889267 0.500000 N\n0.500000 0.000000 0.389267 N\n0.000000 0.389267 0.500000 N\n0.389266 0.500000 0.000000 N\n0.610733 0.610734 0.610734 N\n0.418333 0.367120 0.234770 N\n0.132881 0.551213 0.867650 N\n0.265230 0.632349 0.183562 N\n0.081667 0.316437 0.948787 N\n0.316437 0.948786 0.081667 N\n0.948787 0.081668 0.316437 N\n0.918332 0.734770 0.867119 N\n0.367651 0.051213 0.632881 N\n0.132350 0.765230 0.683563 N\n0.448786 0.816437 0.581667 N\n0.816437 0.581667 0.448787 N\n0.867120 0.918333 0.734770 N\n0.051213 0.632881 0.367650 N\n0.683563 0.132349 0.765230 N\n0.734770 0.867120 0.918333 N\n0.632880 0.367650 0.051213 N\n0.765230 0.683563 0.132350 N\n0.867651 0.132881 0.551214 N\n0.632350 0.183563 0.265230 N\n0.183563 0.265231 0.632349 N\n0.367119 0.234769 0.418333 N\n0.234770 0.418332 0.367119 N\n0.551213 0.867650 0.132880 N\n0.581667 0.448786 0.816437 N\n0.125000 0.875000 0.250000 O\n0.625000 0.750000 0.375000 O\n0.875000 0.250000 0.125000 O\n0.250000 0.125000 0.874999 O\n0.750000 0.375000 0.625000 O\n0.375000 0.624999 0.750000 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Li",
"Ca",
"Mo",
"N",
"O"
],
"chemical_system": "Ca-Li-Mo-N-O",
"density": 3.4581857050178564,
"density_atomic": 0.07245575194772422,
"volume": 1131.7251949736415,
"volume_molar": 8.311473689963066,
"formula_full": "Li12 Ca24 Mo8 N32 O6",
"formula_reduced": "Li6Ca12Mo4N16O3",
"formula_anonymous": "A3B4C6D12E16",
"energy": -556.18713056,
"energy_per_atom": -6.782769884878049,
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"energy_uncorrected": -514.89713056,
"band_gap": 2.3083000000000005,
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"total_magnetization": 0.0002492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.043000Z",
"spacegroup": 220
},
{
"id": "mp-561712",
"created_at": "2022-09-04T14:40:20.769717Z",
"structure_string": "Cs4 Er4 P16 O48\n1.0\n8.922949 0.000000 0.000000\n0.000000 10.377169 0.000000\n0.000000 7.134552 10.804604\nCs Er P O\n4 4 16 48\ndirect\n0.065051 0.781643 0.039429 Cs\n0.565051 0.218357 0.460571 Cs\n0.934949 0.218357 0.960571 Cs\n0.434949 0.781643 0.539429 Cs\n0.726199 0.684170 0.819115 Er\n0.773801 0.684170 0.319115 Er\n0.226199 0.315830 0.680885 Er\n0.273801 0.315830 0.180885 Er\n0.111786 0.200792 0.472524 P\n0.672241 0.330138 0.129579 P\n0.827759 0.330138 0.629579 P\n0.089483 0.608547 0.743759 P\n0.972691 0.031795 0.712501 P\n0.327759 0.669862 0.870421 P\n0.172241 0.669862 0.370421 P\n0.611786 0.799208 0.027476 P\n0.410517 0.608547 0.243759 P\n0.472691 0.968205 0.787499 P\n0.910517 0.391453 0.256241 P\n0.527309 0.031795 0.212501 P\n0.888214 0.799208 0.527476 P\n0.027309 0.968205 0.287499 P\n0.589483 0.391453 0.756241 P\n0.388214 0.200792 0.972524 P\n0.214171 0.165114 0.399342 O\n0.339940 0.839384 0.849463 O\n0.327208 0.296390 0.017194 O\n0.839940 0.160616 0.650537 O\n0.660060 0.160616 0.150537 O\n0.208294 0.715130 0.760025 O\n0.743449 0.434426 0.005625 O\n0.826866 0.524086 0.244231 O\n0.544593 0.577155 0.324319 O\n0.955407 0.577155 0.824319 O\n0.243449 0.565574 0.494375 O\n0.904003 0.874974 0.792069 O\n0.455407 0.422845 0.675681 O\n0.915598 0.919989 0.227692 O\n0.045717 0.728642 0.600474 O\n0.827208 0.703610 0.482806 O\n0.291706 0.715130 0.260025 O\n0.027061 0.627900 0.338109 O\n0.954153 0.957156 0.407510 O\n0.084402 0.080011 0.772308 O\n0.791706 0.284870 0.239975 O\n0.672792 0.703610 0.982806 O\n0.454283 0.728642 0.100474 O\n0.160060 0.839384 0.349463 O\n0.673134 0.524086 0.744231 O\n0.326866 0.475914 0.255769 O\n0.173134 0.475914 0.755769 O\n0.545847 0.957156 0.907510 O\n0.172792 0.296390 0.517194 O\n0.044593 0.422845 0.175681 O\n0.972939 0.372100 0.661891 O\n0.045847 0.042844 0.592490 O\n0.415598 0.080011 0.272308 O\n0.756551 0.434426 0.505625 O\n0.954283 0.271358 0.399526 O\n0.256551 0.565574 0.994375 O\n0.285829 0.165114 0.899342 O\n0.785829 0.834886 0.600658 O\n0.095997 0.125026 0.207931 O\n0.527061 0.372100 0.161891 O\n0.404003 0.125026 0.707931 O\n0.708294 0.284870 0.739975 O\n0.714171 0.834886 0.100658 O\n0.584402 0.919989 0.727692 O\n0.595997 0.874974 0.292069 O\n0.472939 0.627900 0.838109 O\n0.545717 0.271358 0.899526 O\n0.454153 0.042844 0.092490 O\n",
"nsites": 72,
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"elements": [
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"Er",
"P",
"O"
],
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"density": 4.090067896881517,
"density_atomic": 0.07196748764654887,
"volume": 1000.45176446357,
"volume_molar": 8.36786298498609,
"formula_full": "Cs4 Er4 P16 O48",
"formula_reduced": "CsEr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.22067258,
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"updated_at": "2021-11-28T01:34:50.301000Z",
"spacegroup": 14
},
{
"id": "mp-776634",
"created_at": "2022-09-04T14:40:15.394748Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n-9.104295 0.000000 0.000000\n4.535414 7.919372 0.000000\n-0.043542 -0.401089 -10.447898\nLi Mn B O\n9 12 12 36\ndirect\n0.963531 0.895844 0.340641 Li\n0.393887 0.780073 0.090731 Li\n0.727960 0.444293 0.595651 Li\n0.628066 0.227913 0.338084 Li\n0.289466 0.563046 0.326255 Li\n0.275207 0.568522 0.840724 Li\n0.594376 0.229321 0.832643 Li\n0.036866 0.098916 0.078431 Li\n0.046542 0.106154 0.588033 Li\n0.652047 0.903815 0.876392 Mn\n0.722217 0.748486 0.121396 Mn\n0.948535 0.580367 0.866757 Mn\n0.295953 0.901909 0.366171 Mn\n0.617123 0.552848 0.369317 Mn\n0.946763 0.228102 0.371908 Mn\n0.389847 0.451684 0.624664 Mn\n0.070942 0.784837 0.617501 Mn\n0.687842 0.087033 0.613261 Mn\n0.403115 0.132892 0.116748 Mn\n0.040363 0.443917 0.115457 Mn\n0.246696 0.200691 0.861727 Mn\n0.616532 0.883485 0.363440 B\n0.952361 0.558202 0.376996 B\n0.729903 0.779630 0.633247 B\n0.297698 0.890395 0.875275 B\n0.923889 0.221531 0.876646 B\n0.600068 0.546617 0.862659 B\n0.074530 0.797146 0.114713 B\n0.732480 0.102815 0.128319 B\n0.377032 0.437863 0.121592 B\n0.281643 0.228548 0.388327 B\n0.384701 0.122457 0.618380 B\n0.038004 0.430193 0.641414 B\n0.985268 0.878699 0.141241 O\n0.899078 0.870487 0.617055 O\n0.992626 0.635087 0.051818 O\n0.659611 0.939542 0.067487 O\n0.719747 0.814331 0.331042 O\n0.640158 0.854033 0.689904 O\n0.949279 0.518980 0.676920 O\n0.670325 0.707784 0.917994 O\n0.314808 0.959566 0.568816 O\n0.636588 0.608686 0.589968 O\n0.444888 0.790513 0.350597 O\n0.781033 0.457529 0.400663 O\n0.948916 0.268221 0.587665 O\n0.379662 0.801863 0.896783 O\n0.242445 0.865840 0.153625 O\n0.691783 0.465771 0.860136 O\n0.904549 0.184165 0.160706 O\n0.541194 0.499345 0.168984 O\n0.130605 0.808954 0.825549 O\n0.431446 0.469790 0.814647 O\n0.750019 0.145303 0.843095 O\n0.301513 0.536813 0.129685 O\n0.638060 0.175573 0.158616 O\n0.034214 0.731324 0.405526 O\n0.360390 0.403237 0.433001 O\n0.557175 0.219895 0.637970 O\n0.691051 0.052384 0.409844 O\n0.209406 0.511822 0.659348 O\n0.287412 0.272046 0.069657 O\n0.384576 0.169859 0.338487 O\n0.045433 0.485678 0.327202 O\n0.278311 0.189171 0.652354 O\n0.372607 0.064432 0.902749 O\n0.015337 0.395077 0.904244 O\n0.109295 0.130214 0.395734 O\n0.992736 0.119271 0.887405 O\n",
"nsites": 69,
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"elements": [
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"B",
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.1465869378811258,
"density_atomic": 0.0915973905451176,
"volume": 753.2965687053395,
"volume_molar": 6.574576769229806,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.2237476,
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"updated_at": "2021-11-28T01:34:53.513000Z",
"spacegroup": 1
},
{
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