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{
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"results": [
{
"id": "mp-13263",
"created_at": "2022-09-04T14:47:24.780357Z",
"structure_string": "Ce2 Mo2 C3\n1.0\n1.678141 6.080303 0.000000\n-1.678141 6.080303 0.000000\n0.000000 2.439476 5.247858\nCe Mo C\n2 2 3\ndirect\n0.395844 0.395844 0.806623 Ce\n0.604156 0.604156 0.193377 Ce\n0.158935 0.158935 0.675388 Mo\n0.841065 0.841065 0.324612 Mo\n0.000000 0.000000 0.000000 C\n0.251507 0.251507 0.261419 C\n0.748493 0.748493 0.738581 C\n",
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"elements": [
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"C"
],
"chemical_system": "C-Ce-Mo",
"density": 7.8789844609257695,
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"formula_full": "Ce2 Mo2 C3",
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},
{
"id": "mp-766500",
"created_at": "2022-09-04T14:47:24.783878Z",
"structure_string": "Li10 Mn6 B8 O24\n1.0\n9.175182 0.000000 0.000000\n0.000000 5.308933 0.000000\n0.000000 5.040083 9.787156\nLi Mn B O\n10 6 8 24\ndirect\n0.231254 0.502820 0.339043 Li\n0.918605 0.453813 0.373480 Li\n0.417269 0.541638 0.129244 Li\n0.733779 0.511409 0.149951 Li\n0.744527 0.065643 0.622192 Li\n0.768746 0.502820 0.839043 Li\n0.081395 0.453813 0.873480 Li\n0.255473 0.065643 0.122192 Li\n0.582731 0.541638 0.629244 Li\n0.266221 0.511409 0.649951 Li\n0.579281 0.978195 0.876546 Mn\n0.240827 0.934523 0.889655 Mn\n0.069468 0.025199 0.618277 Mn\n0.420719 0.978195 0.376546 Mn\n0.759173 0.934523 0.389655 Mn\n0.930532 0.025199 0.118277 Mn\n0.571041 0.455969 0.378864 B\n0.910232 0.963751 0.867562 B\n0.073286 0.544041 0.119520 B\n0.415416 0.031046 0.634867 B\n0.089768 0.963751 0.367562 B\n0.428959 0.455969 0.878864 B\n0.584584 0.031046 0.134867 B\n0.926714 0.544041 0.619520 B\n0.581184 0.832729 0.084246 O\n0.910172 0.320826 0.588516 O\n0.195973 0.709515 0.112111 O\n0.937535 0.607157 0.154178 O\n0.545211 0.122384 0.669197 O\n0.283434 0.131087 0.657224 O\n0.436631 0.385653 0.345310 O\n0.699964 0.322868 0.376288 O\n0.780862 0.843202 0.857984 O\n0.038004 0.863603 0.833482 O\n0.082640 0.177562 0.407231 O\n0.422230 0.675364 0.915030 O\n0.089828 0.320826 0.088516 O\n0.418816 0.832729 0.584246 O\n0.454789 0.122384 0.169197 O\n0.716566 0.131087 0.157224 O\n0.804027 0.709515 0.612111 O\n0.062465 0.607157 0.654178 O\n0.219138 0.843202 0.357984 O\n0.961996 0.863603 0.333482 O\n0.563369 0.385653 0.845310 O\n0.300036 0.322868 0.876288 O\n0.577770 0.675364 0.415030 O\n0.917360 0.177562 0.907231 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.028629649307043,
"density_atomic": 0.10068454098140041,
"volume": 476.7365429899224,
"volume_molar": 5.9811970152523,
"formula_full": "Li10 Mn6 B8 O24",
"formula_reduced": "Li5Mn3(BO3)4",
"formula_anonymous": "A3B4C5D12",
"energy": -366.40625776,
"energy_per_atom": -7.633463703333334,
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"energy_uncorrected": -339.91025776,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.105000Z",
"spacegroup": 7
},
{
"id": "mp-1186171",
"created_at": "2022-09-04T14:47:24.794899Z",
"structure_string": "Na1 Sr1 Tl2\n1.0\n0.000000 3.983504 3.983504\n3.983504 0.000000 3.983504\n3.983504 3.983504 0.000000\nNa Sr Tl\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
"Na",
"Sr",
"Tl"
],
"chemical_system": "Na-Sr-Tl",
"density": 6.821902610352586,
"density_atomic": 0.0316398359376293,
"volume": 126.42290585466641,
"volume_molar": 19.033413358625733,
"formula_full": "Na1 Sr1 Tl2",
"formula_reduced": "NaSrTl2",
"formula_anonymous": "ABC2",
"energy": -8.77692712,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:06.178000Z",
"spacegroup": 225
},
{
"id": "mp-1223974",
"created_at": "2022-09-04T14:47:24.872312Z",
"structure_string": "Hg2 I1 Br3\n1.0\n2.578027 3.611059 0.000000\n-2.578027 3.611059 0.000000\n0.000000 0.337966 13.465682\nHg I Br\n2 1 3\ndirect\n0.839809 0.839809 0.436671 Hg\n0.164531 0.164531 0.933155 Hg\n0.574867 0.574867 0.304972 I\n0.420291 0.420291 0.809318 Br\n0.090348 0.090348 0.560360 Br\n0.910153 0.910153 0.058564 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"I",
"Br"
],
"chemical_system": "Br-Hg-I",
"density": 5.085279326085581,
"density_atomic": 0.023931551482273734,
"volume": 250.71504471593667,
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"formula_full": "Hg2 I1 Br3",
"formula_reduced": "Hg2IBr3",
"formula_anonymous": "AB2C3",
"energy": -11.5787859,
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"is_magnetic": false,
"total_magnetization": 0.001641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.821000Z",
"spacegroup": 8
},
{
"id": "mp-1189442",
"created_at": "2022-09-04T14:47:24.887523Z",
"structure_string": "Tm12 Pt4\n1.0\n6.444818 0.000000 0.000000\n0.000000 6.946620 0.000000\n0.000000 0.000000 9.426448\nTm Pt\n12 4\ndirect\n0.320225 0.681331 0.060872 Tm\n0.179775 0.181331 0.439128 Tm\n0.679775 0.318669 0.560872 Tm\n0.820225 0.818669 0.939128 Tm\n0.679775 0.318669 0.939128 Tm\n0.820225 0.818669 0.560872 Tm\n0.320225 0.681331 0.439128 Tm\n0.179775 0.181331 0.060872 Tm\n0.869000 0.526460 0.250000 Tm\n0.631000 0.026460 0.250000 Tm\n0.131000 0.473540 0.750000 Tm\n0.369000 0.973540 0.750000 Tm\n0.048455 0.889958 0.250000 Pt\n0.451545 0.389958 0.250000 Pt\n0.951545 0.110042 0.750000 Pt\n0.548455 0.610042 0.750000 Pt\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tm",
"Pt"
],
"chemical_system": "Pt-Tm",
"density": 11.046985464118654,
"density_atomic": 0.03791296122086646,
"volume": 422.0192642508218,
"volume_molar": 15.884121329688032,
"formula_full": "Tm12 Pt4",
"formula_reduced": "Tm3Pt",
"formula_anonymous": "AB3",
"energy": -89.84451115,
"energy_per_atom": -5.615281946875,
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"updated_at": "2021-11-28T01:38:09.613000Z",
"spacegroup": 62
},
{
"id": "mp-1174997",
"created_at": "2022-09-04T14:47:24.889059Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.044763 0.000000 0.000000\n0.730534 6.460856 0.000000\n0.971983 0.631707 6.557549\nLi Mn Co O\n7 2 3 12\ndirect\n0.742175 0.756932 0.748502 Li\n0.746995 0.411676 0.076800 Li\n0.256868 0.921824 0.594389 Li\n0.263271 0.575035 0.914732 Li\n0.741552 0.085925 0.420983 Li\n0.252090 0.249608 0.244852 Li\n0.501193 0.164108 0.834985 Li\n0.004246 0.001461 0.993599 Mn\n0.998163 0.667756 0.334209 Mn\n0.989685 0.331829 0.677244 Co\n0.499355 0.836881 0.159554 Co\n0.497462 0.489790 0.509009 Co\n0.875396 0.718930 0.061860 O\n0.880484 0.392710 0.377908 O\n0.349573 0.880427 0.886608 O\n0.362700 0.568442 0.214266 O\n0.890134 0.040177 0.729543 O\n0.366756 0.230413 0.536796 O\n0.644744 0.773234 0.451209 O\n0.641558 0.456425 0.780121 O\n0.121472 0.947478 0.272939 O\n0.124739 0.627791 0.599822 O\n0.637753 0.094847 0.124274 O\n0.111638 0.276301 0.955796 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.096357214874094,
"density_atomic": 0.11228942747986091,
"volume": 213.73339003179436,
"volume_molar": 5.363052332847695,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.69302611,
"energy_per_atom": -6.570542754583333,
"energy_above_hull": null,
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"energy_uncorrected": -141.19902611,
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"updated_at": "2021-11-28T01:38:08.950000Z",
"spacegroup": 1
},
{
"id": "mp-1208172",
"created_at": "2022-09-04T14:47:24.870389Z",
"structure_string": "Y20 Si12 O48\n1.0\n6.489720 0.000000 0.000000\n0.000000 10.234238 0.000000\n0.000000 0.000000 15.684123\nY Si O\n20 12 48\ndirect\n0.976639 0.100366 0.750000 Y\n0.023361 0.899634 0.250000 Y\n0.523361 0.600366 0.250000 Y\n0.476639 0.399634 0.750000 Y\n0.186741 0.175531 0.130066 Y\n0.813259 0.824469 0.869934 Y\n0.313259 0.675531 0.869934 Y\n0.813259 0.824469 0.630066 Y\n0.686741 0.324469 0.130066 Y\n0.186741 0.175531 0.369934 Y\n0.686741 0.324469 0.369934 Y\n0.313259 0.675531 0.630066 Y\n0.390736 0.079552 0.597753 Y\n0.609264 0.920448 0.402247 Y\n0.109264 0.579552 0.402247 Y\n0.609264 0.920448 0.097753 Y\n0.890736 0.420448 0.597753 Y\n0.390736 0.079552 0.902247 Y\n0.890736 0.420448 0.902247 Y\n0.109264 0.579552 0.097753 Y\n0.934670 0.617141 0.750000 Si\n0.065330 0.382859 0.250000 Si\n0.565330 0.117141 0.250000 Si\n0.434670 0.882859 0.750000 Si\n0.364151 0.377759 0.562930 Si\n0.635849 0.622241 0.437070 Si\n0.135849 0.877759 0.437070 Si\n0.635849 0.622241 0.062930 Si\n0.864151 0.122241 0.562930 Si\n0.364151 0.377759 0.937070 Si\n0.864151 0.122241 0.937070 Si\n0.135849 0.877759 0.062930 Si\n0.039640 0.379051 0.136958 O\n0.960360 0.620949 0.863042 O\n0.460360 0.879051 0.863042 O\n0.960360 0.620949 0.636958 O\n0.539640 0.120949 0.136958 O\n0.039640 0.379051 0.363042 O\n0.539640 0.120949 0.363042 O\n0.460360 0.879051 0.636958 O\n0.228519 0.551494 0.750000 O\n0.771481 0.448506 0.250000 O\n0.271481 0.051494 0.250000 O\n0.728519 0.948506 0.750000 O\n0.333227 0.046257 0.750000 O\n0.666773 0.953743 0.250000 O\n0.166773 0.546257 0.250000 O\n0.833227 0.453743 0.750000 O\n0.197401 0.487035 0.531255 O\n0.802599 0.512965 0.468745 O\n0.302599 0.987035 0.468745 O\n0.802599 0.512965 0.031255 O\n0.697401 0.012965 0.531255 O\n0.197401 0.487035 0.968745 O\n0.697401 0.012965 0.968745 O\n0.302599 0.987035 0.031255 O\n0.260150 0.291449 0.643398 O\n0.739850 0.708551 0.356602 O\n0.239850 0.791449 0.356602 O\n0.739850 0.708551 0.143398 O\n0.760150 0.208551 0.643398 O\n0.260150 0.291449 0.856602 O\n0.760150 0.208551 0.856602 O\n0.239850 0.791449 0.143398 O\n0.444760 0.274228 0.007794 O\n0.555240 0.725772 0.992206 O\n0.055240 0.774228 0.992206 O\n0.555240 0.725772 0.507794 O\n0.944760 0.225772 0.007794 O\n0.444760 0.274228 0.492206 O\n0.944760 0.225772 0.492206 O\n0.055240 0.774228 0.507794 O\n0.039868 0.031999 0.613054 O\n0.960132 0.968001 0.386946 O\n0.460132 0.531999 0.386946 O\n0.960132 0.968001 0.113054 O\n0.539868 0.468001 0.613054 O\n0.039868 0.031999 0.886946 O\n0.539868 0.468001 0.886946 O\n0.460132 0.531999 0.113054 O\n",
"nsites": 80,
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"elements": [
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"density": 4.595885826437926,
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"volume": 1041.6977147319192,
"volume_molar": 7.841562834357428,
"formula_full": "Y20 Si12 O48",
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"formula_anonymous": "A3B5C12",
"energy": -708.65628186,
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"spacegroup": 62
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{
"id": "mp-1185881",
"created_at": "2022-09-04T14:47:24.872085Z",
"structure_string": "Mg1 Hg3\n1.0\n3.511034 0.000000 0.000000\n0.000000 5.216129 0.000000\n0.000000 0.000000 5.315846\nMg Hg\n1 3\ndirect\n0.000000 0.500000 0.335457 Mg\n0.500000 0.000000 0.488776 Hg\n0.000000 0.000000 0.007185 Hg\n0.500000 0.500000 0.835247 Hg\n",
"nsites": 4,
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"density": 10.67873256299397,
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"volume": 97.35443696045878,
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{
"id": "mp-560444",
"created_at": "2022-09-04T14:47:24.875746Z",
"structure_string": "Cs4 V8 O18\n1.0\n5.853246 0.000000 0.000000\n0.000000 5.853246 0.000000\n0.000000 0.000000 15.612025\nCs V O\n4 8 18\ndirect\n0.732620 0.749605 0.500000 Cs\n0.749605 0.267380 0.000000 Cs\n0.267380 0.250395 0.500000 Cs\n0.250395 0.732620 0.000000 Cs\n0.288186 0.145342 0.797272 V\n0.145342 0.711814 0.702728 V\n0.711814 0.854658 0.797272 V\n0.288186 0.145342 0.202728 V\n0.145342 0.711814 0.297272 V\n0.854658 0.288186 0.297272 V\n0.854658 0.288186 0.702728 V\n0.711814 0.854658 0.202728 V\n0.763194 0.782083 0.898974 O\n0.782083 0.236806 0.601026 O\n0.217917 0.763194 0.601026 O\n0.180086 0.380477 0.282681 O\n0.619523 0.180086 0.217319 O\n0.782083 0.236806 0.398974 O\n0.819914 0.619523 0.717319 O\n0.236806 0.217917 0.898974 O\n0.380477 0.819914 0.217319 O\n0.236806 0.217917 0.101026 O\n0.380477 0.819914 0.782681 O\n0.180086 0.380477 0.717319 O\n0.000000 0.000000 0.750000 O\n0.619523 0.180086 0.782681 O\n0.763194 0.782083 0.101026 O\n0.819914 0.619523 0.282681 O\n0.217917 0.763194 0.398974 O\n0.000000 0.000000 0.250000 O\n",
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"formula_full": "Cs4 V8 O18",
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{
"id": "mp-13121",
"created_at": "2022-09-04T14:47:24.884365Z",
"structure_string": "Ce1 Ge3 Rh1\n1.0\n-2.212917 2.212917 5.020080\n2.212917 -2.212917 5.020080\n2.212917 2.212917 -5.020080\nCe Ge Rh\n1 3 1\ndirect\n0.424327 0.424327 0.000000 Ce\n0.157540 0.657540 0.500000 Ge\n0.657540 0.157540 0.500000 Ge\n0.999134 0.999134 0.000000 Ge\n0.760260 0.760260 0.000000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Rh"
],
"chemical_system": "Ce-Ge-Rh",
"density": 7.783842299275899,
"density_atomic": 0.05084744376030433,
"volume": 98.33336015021877,
"volume_molar": 11.843546724567842,
"formula_full": "Ce1 Ge3 Rh1",
"formula_reduced": "CeGe3Rh",
"formula_anonymous": "ABC3",
"energy": -30.61085798,
"energy_per_atom": -6.122171595999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.61085798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.719203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.051000Z",
"spacegroup": 107
},
{
"id": "mp-1220341",
"created_at": "2022-09-04T14:47:25.092165Z",
"structure_string": "Nd2 Ge3 Ir1\n1.0\n0.000000 0.000000 -4.177032\n-2.179306 -3.773907 0.000000\n-6.374866 3.679755 0.000000\nNd Ge Ir\n2 3 1\ndirect\n0.000000 0.000010 0.011677 Nd\n0.000000 0.500179 0.495078 Nd\n0.500000 0.499902 0.834417 Ge\n0.500000 0.499900 0.175770 Ge\n0.500000 0.000032 0.657552 Ge\n0.500000 0.999778 0.325505 Ir\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Nd",
"density": 8.658106242596904,
"density_atomic": 0.044779931773569814,
"volume": 133.98859181695636,
"volume_molar": 13.448302669264924,
"formula_full": "Nd2 Ge3 Ir1",
"formula_reduced": "Nd2Ge3Ir",
"formula_anonymous": "AB2C3",
"energy": -36.75794432,
"energy_per_atom": -6.126324053333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.75794432,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0021147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.062000Z",
"spacegroup": 25
},
{
"id": "mp-10971",
"created_at": "2022-09-04T14:47:25.101423Z",
"structure_string": "Li2 Er2 O4\n1.0\n-2.205846 2.205846 5.195763\n2.205846 -2.205846 5.195763\n2.205846 2.205846 -5.195763\nLi Er O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Er\n0.250000 0.750000 0.500000 Er\n0.720860 0.720860 0.000000 O\n0.279140 0.279140 0.000000 O\n0.470860 0.970860 0.500000 O\n0.029140 0.529140 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Er",
"O"
],
"chemical_system": "Er-Li-O",
"density": 6.771821847159361,
"density_atomic": 0.0791097996289598,
"volume": 101.12527193244759,
"volume_molar": 7.612382774630958,
"formula_full": "Li2 Er2 O4",
"formula_reduced": "LiErO2",
"formula_anonymous": "ABC2",
"energy": -59.2925623,
"energy_per_atom": -7.4115702875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -56.5445623,
"band_gap": 4.0213,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.480000Z",
"spacegroup": 141
}
]
}