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{
"id": "mp-28018",
"created_at": "2022-09-04T14:47:24.779019Z",
"structure_string": "Be16 H64 N32\n1.0\n-5.167255 5.167255 8.130679\n5.167255 -5.167255 8.130679\n5.167255 5.167255 -8.130679\nBe H N\n16 64 32\ndirect\n0.754451 0.062962 0.444784 Be\n0.812962 0.868178 0.808511 Be\n0.059667 0.004451 0.191489 Be\n0.495549 0.440333 0.808511 Be\n0.631822 0.687038 0.191489 Be\n0.190333 0.881822 0.444784 Be\n0.437038 0.745549 0.555216 Be\n0.618178 0.309667 0.555216 Be\n0.995549 0.187038 0.055216 Be\n0.937038 0.381822 0.691489 Be\n0.690333 0.245549 0.308511 Be\n0.254451 0.809667 0.691489 Be\n0.118178 0.562962 0.308511 Be\n0.559667 0.368178 0.055216 Be\n0.312962 0.504451 0.944784 Be\n0.131822 0.940333 0.944784 Be\n0.632201 0.637348 0.598296 H\n0.466096 0.460949 0.598296 H\n0.862652 0.867799 0.401704 H\n0.617799 0.716096 0.505147 H\n0.210949 0.112652 0.494853 H\n0.387348 0.289051 0.505147 H\n0.783904 0.882201 0.494853 H\n0.039051 0.033904 0.401704 H\n0.117799 0.612652 0.901704 H\n0.283904 0.789051 0.901704 H\n0.887348 0.382201 0.098296 H\n0.132201 0.533904 0.994853 H\n0.539051 0.137348 0.005147 H\n0.362652 0.960949 0.994853 H\n0.966096 0.367799 0.005147 H\n0.710949 0.216096 0.098296 H\n0.872245 0.478640 0.526549 H\n0.154304 0.547909 0.526549 H\n0.021360 0.627755 0.473451 H\n0.377755 0.404304 0.106395 H\n0.297909 0.271360 0.893605 H\n0.228640 0.202091 0.106395 H\n0.095696 0.122245 0.893605 H\n0.952091 0.345696 0.473451 H\n0.877755 0.771360 0.973451 H\n0.595696 0.702091 0.973451 H\n0.728640 0.622245 0.026549 H\n0.457777 0.215529 0.251569 H\n0.372245 0.845696 0.393605 H\n0.521360 0.047909 0.393605 H\n0.654304 0.127755 0.606395 H\n0.797909 0.904304 0.026549 H\n0.542354 0.394259 0.374153 H\n0.331799 0.479895 0.374153 H\n0.105741 0.957646 0.625847 H\n0.707646 0.581799 0.351904 H\n0.229895 0.355741 0.648096 H\n0.144259 0.270105 0.351904 H\n0.918201 0.792354 0.648096 H\n0.020105 0.168201 0.625847 H\n0.207646 0.855741 0.125847 H\n0.418201 0.770105 0.125847 H\n0.644259 0.292354 0.874153 H\n0.042354 0.668201 0.148096 H\n0.520105 0.894259 0.851904 H\n0.605741 0.979895 0.148096 H\n0.831799 0.457646 0.851904 H\n0.729895 0.081799 0.874153 H\n0.786039 0.043792 0.751569 H\n0.793792 0.542223 0.757752 H\n0.784471 0.036040 0.242248 H\n0.463960 0.715529 0.757752 H\n0.957777 0.706208 0.242248 H\n0.465529 0.207777 0.751569 H\n0.456208 0.713961 0.248431 H\n0.292223 0.034471 0.248431 H\n0.963961 0.206208 0.748431 H\n0.956208 0.707777 0.742248 H\n0.965529 0.213961 0.257752 H\n0.286040 0.534471 0.742248 H\n0.792223 0.543792 0.257752 H\n0.284471 0.042223 0.748431 H\n0.293792 0.536040 0.251569 H\n0.452091 0.978640 0.606395 H\n0.562165 0.296096 0.363164 N\n0.300998 0.567067 0.363164 N\n0.203904 0.937835 0.636836 N\n0.687835 0.550999 0.233931 N\n0.317067 0.453904 0.766069 N\n0.046096 0.182933 0.233931 N\n0.949002 0.812165 0.766069 N\n0.932933 0.199002 0.636836 N\n0.187835 0.953904 0.136836 N\n0.449002 0.682933 0.136836 N\n0.546096 0.312165 0.863164 N\n0.062165 0.699002 0.266069 N\n0.432933 0.796096 0.733931 N\n0.703904 0.067067 0.266069 N\n0.800999 0.437835 0.733931 N\n0.817067 0.050998 0.863164 N\n0.877079 0.877079 0.000000 N\n0.627079 0.127079 0.500000 N\n0.372921 0.872921 0.500000 N\n0.622921 0.622921 0.000000 N\n0.872921 0.372921 0.500000 N\n0.122921 0.122921 0.000000 N\n0.377079 0.377079 0.000000 N\n0.127079 0.627079 0.500000 N\n0.625000 0.239110 0.114110 N\n0.989110 0.375000 0.114110 N\n0.260890 0.875000 0.885890 N\n0.125000 0.510890 0.885890 N\n0.125000 0.010890 0.385890 N\n0.760890 0.875000 0.385890 N\n0.489110 0.375000 0.614110 N\n0.625000 0.739110 0.614110 N\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Be",
"H",
"N"
],
"chemical_system": "Be-H-N",
"density": 1.2561841672296468,
"density_atomic": 0.12897674951067728,
"volume": 868.3735667468354,
"volume_molar": 4.669167724297052,
"formula_full": "Be16 H64 N32",
"formula_reduced": "Be(H2N)2",
"formula_anonymous": "AB2C4",
"energy": -619.18732156,
"energy_per_atom": -5.528458228214285,
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"energy_uncorrected": -607.63532156,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.297000Z",
"spacegroup": 142
},
{
"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",
"nsites": 7,
"nelements": 3,
"elements": [
"Ce",
"Mo",
"C"
],
"chemical_system": "C-Ce-Mo",
"density": 7.8789844609257695,
"density_atomic": 0.06536304847416587,
"volume": 107.0941481985297,
"volume_molar": 9.213371928912089,
"formula_full": "Ce2 Mo2 C3",
"formula_reduced": "Ce2Mo2C3",
"formula_anonymous": "A2B2C3",
"energy": -63.24792427,
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"energy_above_hull": null,
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"energy_uncorrected": -63.24792427,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.589000Z",
"spacegroup": 12
},
{
"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,
"total_magnetization": 28.0000001,
"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,
"nelements": 3,
"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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"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,
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"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",
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"formula_anonymous": "AB2C3",
"energy": -11.5787859,
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"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,
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"elements": [
"Tm",
"Pt"
],
"chemical_system": "Pt-Tm",
"density": 11.046985464118654,
"density_atomic": 0.03791296122086646,
"volume": 422.0192642508218,
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"formula_full": "Tm12 Pt4",
"formula_reduced": "Tm3Pt",
"formula_anonymous": "AB3",
"energy": -89.84451115,
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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,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.096357214874094,
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"volume": 213.73339003179436,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -157.69302611,
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"spacegroup": 1
},
{
"id": "mp-1189879",
"created_at": "2022-09-04T14:47:24.924796Z",
"structure_string": "Cd2 Cu4 Si2 Se8\n1.0\n0.000000 0.000000 -6.629622\n0.000000 -6.855254 0.000000\n-8.101585 0.000000 0.000000\nCd Cu Si Se\n2 4 2 8\ndirect\n0.628655 0.348102 0.500000 Cd\n0.128655 0.651898 0.000000 Cd\n0.130786 0.175735 0.249010 Cu\n0.130786 0.175735 0.750990 Cu\n0.630786 0.824265 0.250990 Cu\n0.630786 0.824265 0.749010 Cu\n0.121058 0.677244 0.500000 Si\n0.621058 0.322756 0.000000 Si\n0.032429 0.350479 0.500000 Se\n0.532429 0.649521 0.000000 Se\n0.470804 0.705410 0.500000 Se\n0.970804 0.294590 0.000000 Se\n0.495241 0.156792 0.227773 Se\n0.495241 0.156792 0.772227 Se\n0.995241 0.843208 0.272227 Se\n0.995241 0.843208 0.727773 Se\n",
"nsites": 16,
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"elements": [
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"Cu",
"Si",
"Se"
],
"chemical_system": "Cd-Cu-Se-Si",
"density": 5.262406864046843,
"density_atomic": 0.043454791643030115,
"volume": 368.1987508175362,
"volume_molar": 13.858404406746054,
"formula_full": "Cd2 Cu4 Si2 Se8",
"formula_reduced": "CdCu2SiSe4",
"formula_anonymous": "ABC2D4",
"energy": -66.89154959,
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"updated_at": "2021-11-28T01:38:09.387000Z",
"spacegroup": 31
},
{
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{
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"structure_string": "Li8 Mn2 Fe6 B8 O24\n1.0\n5.220565 0.000000 0.000000\n0.079871 5.997988 0.000000\n0.304350 2.302478 15.953347\nLi Mn Fe B O\n8 2 6 8 24\ndirect\n0.850347 0.063968 0.389631 Li\n0.152188 0.437007 0.109774 Li\n0.652218 0.186721 0.860336 Li\n0.349644 0.312741 0.640033 Li\n0.650903 0.687474 0.358210 Li\n0.349523 0.812382 0.141246 Li\n0.847218 0.561174 0.892579 Li\n0.151032 0.935335 0.608674 Li\n0.166095 0.025525 0.790024 Mn\n0.667426 0.775995 0.540427 Mn\n0.660750 0.276833 0.041458 Fe\n0.326891 0.223800 0.461073 Fe\n0.160825 0.524940 0.291112 Fe\n0.838714 0.472805 0.710438 Fe\n0.840412 0.975176 0.208795 Fe\n0.326699 0.724078 0.959985 Fe\n0.330691 0.038955 0.297139 B\n0.827474 0.286538 0.547157 B\n0.670806 0.461224 0.202346 B\n0.170374 0.212051 0.953011 B\n0.829002 0.786767 0.048051 B\n0.331840 0.537080 0.797633 B\n0.169632 0.714508 0.450796 B\n0.670204 0.964000 0.702348 B\n0.590696 0.014083 0.308868 O\n0.183970 0.172424 0.345063 O\n0.708347 0.169347 0.490420 O\n0.292319 0.329265 0.009748 O\n0.783584 0.085442 0.759026 O\n0.819546 0.329049 0.153997 O\n0.321165 0.079073 0.905766 O\n0.090181 0.266809 0.558844 O\n0.410685 0.485243 0.190786 O\n0.910763 0.234997 0.940545 O\n0.681210 0.417816 0.596071 O\n0.209622 0.422881 0.740002 O\n0.793025 0.576465 0.259507 O\n0.320559 0.579501 0.404321 O\n0.091926 0.765746 0.059716 O\n0.591341 0.515078 0.809355 O\n0.909353 0.734555 0.437559 O\n0.682728 0.921061 0.096165 O\n0.183737 0.668351 0.846412 O\n0.207899 0.922651 0.240206 O\n0.707170 0.667558 0.992613 O\n0.285640 0.833203 0.507952 O\n0.823453 0.828043 0.657193 O\n0.410170 0.984284 0.687591 O\n",
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{
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}