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{
"count": 146323,
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"results": [
{
"id": "mp-777359",
"created_at": "2022-09-04T14:39:09.396347Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n5.335068 0.000000 0.000000\n-0.080040 9.024467 0.000000\n-2.262416 -4.418235 10.395464\nLi Mn B O\n5 8 8 24\ndirect\n0.932210 0.063435 0.165184 Li\n0.872399 0.708003 0.422176 Li\n0.697202 0.849015 0.662910 Li\n0.592601 0.455662 0.922526 Li\n0.353405 0.219663 0.406510 Li\n0.914720 0.711288 0.128412 Mn\n0.847576 0.353027 0.377984 Mn\n0.654204 0.176104 0.625450 Mn\n0.405678 0.233290 0.126966 Mn\n0.604045 0.793666 0.890078 Mn\n0.353105 0.864515 0.383117 Mn\n0.174611 0.624609 0.632719 Mn\n0.084860 0.246523 0.868707 Mn\n0.878425 0.367253 0.112525 B\n0.865865 0.014024 0.377631 B\n0.631146 0.496637 0.617204 B\n0.412767 0.902506 0.146540 B\n0.603830 0.120681 0.863347 B\n0.365732 0.530350 0.386569 B\n0.146653 0.974128 0.623022 B\n0.098441 0.592860 0.870719 B\n0.996386 0.134500 0.363308 O\n0.960727 0.862912 0.351537 O\n0.809772 0.271226 0.174421 O\n0.753079 0.495572 0.109189 O\n0.867645 0.478797 0.583050 O\n0.639443 0.874180 0.099994 O\n0.875329 0.633657 0.918593 O\n0.632747 0.041815 0.418577 O\n0.701545 0.240400 0.827112 O\n0.711653 0.980938 0.842839 O\n0.503497 0.662148 0.393471 O\n0.444083 0.375957 0.335574 O\n0.550712 0.651598 0.665076 O\n0.318521 0.796132 0.196949 O\n0.476526 0.363602 0.594665 O\n0.275826 0.026916 0.142518 O\n0.373025 0.971939 0.573822 O\n0.082272 0.317553 0.051393 O\n0.398519 0.158057 0.922420 O\n0.137849 0.545343 0.434919 O\n0.225654 0.466236 0.876956 O\n0.201461 0.694378 0.818147 O\n0.053460 0.123351 0.680084 O\n0.021327 0.835120 0.610375 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.134222182222576,
"density_atomic": 0.08990981717762371,
"volume": 500.50151821684904,
"volume_molar": 6.697979096212375,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -365.30189694,
"energy_per_atom": -8.117819932,
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"energy_uncorrected": -335.46989694,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.129000Z",
"spacegroup": 1
},
{
"id": "mp-540995",
"created_at": "2022-09-04T14:39:09.134155Z",
"structure_string": "Rb10 Nb6 O2 F36\n1.0\n-7.911308 7.911308 3.986861\n7.911308 -7.911308 3.986861\n7.911308 7.911308 -3.986861\nRb Nb O F\n10 6 2 36\ndirect\n0.237171 0.737171 0.500000 Rb\n0.737171 0.237171 0.500000 Rb\n0.188258 0.881536 0.139682 Rb\n0.048575 0.188258 0.306722 Rb\n0.881536 0.741853 0.693278 Rb\n0.741853 0.048575 0.860318 Rb\n0.381536 0.688258 0.139682 Rb\n0.548575 0.241853 0.860318 Rb\n0.688258 0.548575 0.306722 Rb\n0.241853 0.381536 0.693278 Rb\n0.344023 0.156362 0.500000 Nb\n0.844023 0.344023 0.187662 Nb\n0.156362 0.656362 0.812338 Nb\n0.656362 0.844023 0.500000 Nb\n0.733625 0.733625 0.000000 Nb\n0.233625 0.233625 0.000000 Nb\n0.007085 0.007085 0.000000 O\n0.507085 0.507085 0.000000 O\n0.607776 0.379071 0.500000 F\n0.107776 0.607776 0.228705 F\n0.379071 0.879071 0.771295 F\n0.879071 0.107776 0.500000 F\n0.011427 0.621771 0.669925 F\n0.341502 0.011427 0.389656 F\n0.621771 0.951846 0.610344 F\n0.951846 0.341502 0.330075 F\n0.121771 0.511427 0.669925 F\n0.841502 0.451846 0.330075 F\n0.511427 0.841502 0.389656 F\n0.451846 0.121771 0.610344 F\n0.399556 0.608223 0.500000 F\n0.899556 0.399556 0.791333 F\n0.608223 0.108223 0.208667 F\n0.108223 0.899556 0.500000 F\n0.649091 0.719376 0.840146 F\n0.808945 0.649091 0.929715 F\n0.719376 0.879230 0.070285 F\n0.879230 0.808945 0.159854 F\n0.219376 0.149091 0.840146 F\n0.308945 0.379230 0.159854 F\n0.149091 0.308945 0.929715 F\n0.379230 0.219376 0.070285 F\n0.801004 0.459803 0.123201 F\n0.677803 0.801004 0.341201 F\n0.459803 0.336602 0.658799 F\n0.336602 0.677803 0.876799 F\n0.959803 0.301004 0.123201 F\n0.177803 0.836602 0.876799 F\n0.301004 0.177803 0.341201 F\n0.836602 0.959803 0.658799 F\n0.659698 0.678849 0.500000 F\n0.159698 0.659698 0.980849 F\n0.678849 0.178849 0.019151 F\n0.178849 0.159698 0.500000 F\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-O-Rb",
"density": 3.5403386331270754,
"density_atomic": 0.05410109917511677,
"volume": 998.1312916621246,
"volume_molar": 11.131272472870238,
"formula_full": "Rb10 Nb6 O2 F36",
"formula_reduced": "Rb5Nb3OF18",
"formula_anonymous": "AB3C5D18",
"energy": -331.02615275000005,
"energy_per_atom": -6.130113939814816,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -313.02015275,
"band_gap": 3.9847,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.374000Z",
"spacegroup": 108
},
{
"id": "mp-1229109",
"created_at": "2022-09-04T14:39:09.138310Z",
"structure_string": "Cs2 Os1 Br1 Cl1 F4\n1.0\n-3.639443 3.639443 4.363197\n3.639443 -3.639443 4.363197\n3.639443 3.639443 -4.363197\nCs Os Br Cl F\n2 1 1 1 4\ndirect\n0.748664 0.248664 0.500000 Cs\n0.248664 0.748664 0.500000 Cs\n0.999733 0.999733 0.000000 Os\n0.286922 0.286922 0.000000 Br\n0.730116 0.730116 0.000000 Cl\n0.806768 0.806768 0.616785 F\n0.189983 0.189983 0.383215 F\n0.189983 0.806768 0.000000 F\n0.806768 0.189983 0.000000 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Cs",
"Os",
"Br",
"Cl",
"F"
],
"chemical_system": "Br-Cl-Cs-F-Os",
"density": 4.6503050685687555,
"density_atomic": 0.038932101969694426,
"volume": 231.1716949422816,
"volume_molar": 15.468316518557778,
"formula_full": "Cs2 Os1 Br1 Cl1 F4",
"formula_reduced": "Cs2OsBrClF4",
"formula_anonymous": "ABCD2E4",
"energy": -43.753062400000005,
"energy_per_atom": -4.861451377777779,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -40.7570624,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0000225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.382000Z",
"spacegroup": 107
},
{
"id": "mp-703684",
"created_at": "2022-09-04T14:39:09.181628Z",
"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-N-O",
"density": 1.8523185792470251,
"density_atomic": 0.08712919142929615,
"volume": 482.0428069056773,
"volume_molar": 6.911737227455926,
"formula_full": "Mn2 H24 N4 Cl8 O4",
"formula_reduced": "MnH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -211.64092182,
"energy_per_atom": -5.039069567142857,
"energy_above_hull": null,
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"energy_uncorrected": -199.20092182,
"band_gap": 3.4053,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.528000Z",
"spacegroup": 121
},
{
"id": "mp-1075475",
"created_at": "2022-09-04T14:39:09.197959Z",
"structure_string": "Mg10 Si12\n1.0\n5.302349 0.000000 0.000000\n-0.648586 5.485489 0.000000\n-1.624731 -0.340225 13.498643\nMg Si\n10 12\ndirect\n0.868211 0.901754 0.030142 Mg\n0.411198 0.174492 0.316906 Mg\n0.950678 0.490486 0.615144 Mg\n0.122146 0.908729 0.463287 Mg\n0.649551 0.537865 0.187029 Mg\n0.814950 0.654105 0.830006 Mg\n0.473366 0.789736 0.655563 Mg\n0.946342 0.397714 0.383573 Mg\n0.294339 0.553066 0.997252 Mg\n0.377034 0.026063 0.879803 Mg\n0.769204 0.387321 0.002269 Si\n0.093036 0.310095 0.145677 Si\n0.392715 0.413502 0.504107 Si\n0.671937 0.073883 0.514162 Si\n0.270099 0.507507 0.803995 Si\n0.402622 0.988232 0.117548 Si\n0.575900 0.713089 0.389521 Si\n0.495046 0.281231 0.699383 Si\n0.003462 0.990336 0.659564 Si\n0.193642 0.711133 0.242674 Si\n0.841892 0.024987 0.239385 Si\n0.882632 0.157420 0.819383 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.4533540399369187,
"density_atomic": 0.056033649744145826,
"volume": 392.6212213634803,
"volume_molar": 10.747364820063625,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -77.87281356999999,
"energy_per_atom": -3.5396733440909087,
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"updated_at": "2021-11-28T01:34:34.038000Z",
"spacegroup": 1
},
{
"id": "mp-12510",
"created_at": "2022-09-04T14:39:09.199036Z",
"structure_string": "La3 Sn3 Pd3\n1.0\n3.868189 -6.699900 0.000000\n3.868189 6.699900 0.000000\n0.000000 0.000000 4.229114\nLa Sn Pd\n3 3 3\ndirect\n0.000000 0.585557 0.000000 La\n0.414443 0.414443 0.000000 La\n0.585557 0.000000 0.000000 La\n0.752131 0.752131 0.500000 Sn\n0.000000 0.247869 0.500000 Sn\n0.247869 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n",
"nsites": 9,
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"elements": [
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"Sn",
"Pd"
],
"chemical_system": "La-Pd-Sn",
"density": 8.272916855004551,
"density_atomic": 0.041056990804080894,
"volume": 219.2074924084655,
"volume_molar": 14.66775972144901,
"formula_full": "La3 Sn3 Pd3",
"formula_reduced": "LaSnPd",
"formula_anonymous": "ABC",
"energy": -50.87326042,
"energy_per_atom": -5.652584491111111,
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"updated_at": "2021-11-28T01:34:27.481000Z",
"spacegroup": 189
},
{
"id": "mp-505278",
"created_at": "2022-09-04T14:39:09.202009Z",
"structure_string": "Zr18 Ni4 P8\n1.0\n12.068318 0.000000 0.000000\n0.000000 12.068318 0.000000\n0.000000 0.000000 3.705379\nZr Ni P\n18 4 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.102473 0.181170 0.500000 Zr\n0.181170 0.897527 0.500000 Zr\n0.818830 0.102473 0.500000 Zr\n0.897527 0.818830 0.500000 Zr\n0.397527 0.681170 0.500000 Zr\n0.602473 0.318830 0.500000 Zr\n0.681170 0.602473 0.500000 Zr\n0.318830 0.397527 0.500000 Zr\n0.095726 0.404274 0.000000 Zr\n0.404274 0.904274 0.000000 Zr\n0.595726 0.095726 0.000000 Zr\n0.904274 0.595726 0.000000 Zr\n0.380417 0.119583 0.500000 Zr\n0.119583 0.619583 0.500000 Zr\n0.880417 0.380417 0.500000 Zr\n0.619583 0.880417 0.500000 Zr\n0.253849 0.246151 0.000000 Ni\n0.246151 0.746151 0.000000 Ni\n0.753849 0.253849 0.000000 Ni\n0.746151 0.753849 0.000000 Ni\n0.224381 0.056680 0.000000 P\n0.056680 0.775619 0.000000 P\n0.943320 0.224381 0.000000 P\n0.775619 0.943320 0.000000 P\n0.275619 0.556680 0.000000 P\n0.724381 0.443320 0.000000 P\n0.556680 0.724381 0.000000 P\n0.443320 0.275619 0.000000 P\n",
"nsites": 30,
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"elements": [
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"Ni",
"P"
],
"chemical_system": "Ni-P-Zr",
"density": 6.537312838996103,
"density_atomic": 0.05558980213926974,
"volume": 539.6673282779577,
"volume_molar": 10.833175381543299,
"formula_full": "Zr18 Ni4 P8",
"formula_reduced": "Zr9(NiP2)2",
"formula_anonymous": "A2B4C9",
"energy": -249.71482943,
"energy_per_atom": -8.323827647666667,
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"updated_at": "2021-11-28T01:34:31.277000Z",
"spacegroup": 127
},
{
"id": "mp-1212372",
"created_at": "2022-09-04T14:39:09.410550Z",
"structure_string": "Li3 Ir1 F6\n1.0\n-3.452548 -5.628352 1.326343\n-2.441088 5.081694 -0.621908\n0.636403 1.881456 -6.109317\nLi Ir F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ir\n0.121913 0.397511 0.835008 F\n0.878087 0.602489 0.164992 F\n0.903890 0.775236 0.742371 F\n0.096110 0.224764 0.257629 F\n0.632945 0.895969 0.922867 F\n0.367055 0.104031 0.077133 F\n",
"nsites": 10,
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"elements": [
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"Ir",
"F"
],
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"density": 3.0349468105969786,
"density_atomic": 0.05588739097590394,
"volume": 178.93123699962192,
"volume_molar": 10.775490955726433,
"formula_full": "Li3 Ir1 F6",
"formula_reduced": "Li3IrF6",
"formula_anonymous": "AB3C6",
"energy": -50.33409419,
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"updated_at": "2021-11-28T01:34:35.539000Z",
"spacegroup": 2
},
{
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{
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{
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{
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}