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{
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{
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{
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"structure_string": "Er2 Fe8 Ge4\n1.0\n3.861619 -0.000007 -0.000006\n-0.000013 7.113460 -0.001007\n-0.000011 -0.001026 7.295658\nEr Fe Ge\n2 8 4\ndirect\n0.500018 0.999972 0.999990 Er\n0.999984 0.500074 0.499938 Er\n0.999997 0.912864 0.645709 Fe\n0.999999 0.356345 0.094902 Fe\n0.500000 0.587201 0.145599 Fe\n0.000001 0.087147 0.354375 Fe\n0.500000 0.143684 0.594858 Fe\n0.500000 0.412858 0.854407 Fe\n0.999999 0.643618 0.905125 Fe\n0.500000 0.856215 0.405129 Fe\n0.499996 0.720280 0.711196 Ge\n0.499998 0.279818 0.288760 Ge\n0.000003 0.220166 0.788758 Ge\n0.000004 0.779758 0.211254 Ge\n",
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{
"id": "mp-1210697",
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"structure_string": "Na4 Sr16 As16\n1.0\n7.829981 0.000000 0.000000\n0.000000 8.312854 0.000000\n0.000000 0.000000 15.944530\nNa Sr As\n4 16 16\ndirect\n0.183741 0.518058 0.750000 Na\n0.816259 0.481942 0.250000 Na\n0.316259 0.018058 0.250000 Na\n0.683741 0.981942 0.750000 Na\n0.352005 0.167019 0.622602 Sr\n0.647995 0.832981 0.377398 Sr\n0.147995 0.667019 0.377398 Sr\n0.647995 0.832981 0.122602 Sr\n0.852005 0.332981 0.622602 Sr\n0.352005 0.167019 0.877398 Sr\n0.852005 0.332981 0.877398 Sr\n0.147995 0.667019 0.122602 Sr\n0.003221 0.192533 0.095003 Sr\n0.996779 0.807467 0.904997 Sr\n0.496779 0.692533 0.904997 Sr\n0.996779 0.807467 0.595003 Sr\n0.503221 0.307467 0.095003 Sr\n0.003221 0.192533 0.404997 Sr\n0.503221 0.307467 0.404997 Sr\n0.496779 0.692533 0.595003 Sr\n0.049664 0.084256 0.750000 As\n0.950336 0.915744 0.250000 As\n0.450336 0.584256 0.250000 As\n0.549664 0.415744 0.750000 As\n0.193653 0.463344 0.538215 As\n0.806347 0.536656 0.461785 As\n0.306347 0.963344 0.461785 As\n0.806347 0.536656 0.038215 As\n0.693653 0.036656 0.538215 As\n0.193653 0.463344 0.961785 As\n0.693653 0.036656 0.961785 As\n0.306347 0.963344 0.038215 As\n0.283613 0.872773 0.750000 As\n0.716387 0.127227 0.250000 As\n0.216387 0.372773 0.250000 As\n0.783613 0.627227 0.750000 As\n",
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{
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{
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{
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.868769 0.152566 -0.356160\n-0.553177 5.832383 -0.776057\n-0.010094 -0.027993 10.583814\nLi Mn Co O\n6 2 2 10\ndirect\n0.600025 0.300000 0.199999 Li\n0.600032 0.800009 0.200004 Li\n0.011326 0.511871 0.019420 Li\n0.188647 0.088137 0.380586 Li\n0.400761 0.699270 0.802879 Li\n0.799200 0.900743 0.597118 Li\n0.012104 0.998793 0.010715 Mn\n0.187917 0.601201 0.389277 Mn\n0.790034 0.398435 0.598260 Co\n0.409955 0.201568 0.801748 Co\n0.517135 0.224321 0.999243 O\n0.682856 0.375658 0.400748 O\n0.093861 0.046268 0.184595 O\n0.106145 0.553757 0.215402 O\n0.885265 0.434719 0.798169 O\n0.314678 0.165303 0.601837 O\n0.268755 0.630703 0.589293 O\n0.931264 0.969282 0.810696 O\n0.701703 0.821882 0.400572 O\n0.498339 0.778080 0.999440 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.008098031319817,
"density_atomic": 0.11242811086669476,
"volume": 177.89145299892002,
"volume_molar": 5.356436849802102,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.80403976,
"energy_per_atom": -6.590201988,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:08.042000Z",
"spacegroup": 2
},
{
"id": "mp-1192349",
"created_at": "2022-09-04T14:41:18.710924Z",
"structure_string": "Ir2 Os1 N10 Cl10\n1.0\n5.848106 4.149668 -1.280731\n5.848106 -4.149668 -1.280731\n1.015513 0.000000 -11.870127\nIr Os N Cl\n2 1 10 10\ndirect\n0.331815 0.331815 0.290717 Ir\n0.668185 0.668185 0.709283 Ir\n0.000000 0.000000 0.000000 Os\n0.489100 0.489100 0.238307 N\n0.510900 0.510900 0.761693 N\n0.466491 0.114923 0.229755 N\n0.114923 0.466491 0.229755 N\n0.533509 0.885077 0.770245 N\n0.885077 0.533509 0.770245 N\n0.500856 0.191491 0.453148 N\n0.191491 0.500856 0.453148 N\n0.499144 0.808509 0.546852 N\n0.808509 0.499144 0.546852 N\n0.957297 0.957297 0.200735 Cl\n0.042703 0.042703 0.799265 Cl\n0.120859 0.120859 0.402796 Cl\n0.879141 0.879141 0.597204 Cl\n0.804299 0.804299 0.016646 Cl\n0.195701 0.195701 0.983354 Cl\n0.720264 0.279736 0.000000 Cl\n0.279736 0.720264 0.000000 Cl\n0.652430 0.652430 0.476647 Cl\n0.347570 0.347570 0.523353 Cl\n",
"nsites": 23,
"nelements": 4,
"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-Ir-N-Os",
"density": 3.140746841319889,
"density_atomic": 0.04068440261631827,
"volume": 565.3272143849752,
"volume_molar": 14.802087219500077,
"formula_full": "Ir2 Os1 N10 Cl10",
"formula_reduced": "Ir2Os(NCl)10",
"formula_anonymous": "AB2C10D10",
"energy": -112.66505046,
"energy_per_atom": -4.898480454782609,
"energy_above_hull": null,
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"energy_uncorrected": -102.91505046000002,
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"updated_at": "2021-11-28T01:35:16.094000Z",
"spacegroup": 12
},
{
"id": "mp-761840",
"created_at": "2022-09-04T14:41:18.699359Z",
"structure_string": "Zr10 Ti14 O48\n1.0\n14.547423 0.000000 0.000000\n0.000000 5.412210 0.000000\n0.000000 5.426265 10.136476\nZr Ti O\n10 14 48\ndirect\n0.251622 0.862474 0.874632 Zr\n0.254270 0.355793 0.378033 Zr\n0.255509 0.639707 0.628277 Zr\n0.252682 0.140551 0.124238 Zr\n0.080388 0.790513 0.407612 Zr\n0.919612 0.790513 0.907612 Zr\n0.747318 0.140551 0.624238 Zr\n0.745730 0.355793 0.878033 Zr\n0.748378 0.862474 0.374632 Zr\n0.744491 0.639707 0.128277 Zr\n0.084349 0.151862 0.655554 Ti\n0.084029 0.650398 0.157909 Ti\n0.084253 0.280668 0.905515 Ti\n0.915747 0.280668 0.405515 Ti\n0.915971 0.650398 0.657909 Ti\n0.915651 0.151862 0.155554 Ti\n0.580410 0.844131 0.840744 Ti\n0.579706 0.342307 0.341439 Ti\n0.578545 0.227167 0.091361 Ti\n0.580772 0.725070 0.590772 Ti\n0.421455 0.227167 0.591361 Ti\n0.419228 0.725070 0.090772 Ti\n0.420294 0.342307 0.841439 Ti\n0.419590 0.844131 0.340744 Ti\n0.171012 0.443399 0.968070 O\n0.179650 0.954768 0.472733 O\n0.171982 0.866785 0.719398 O\n0.168404 0.357011 0.221544 O\n0.166488 0.412986 0.516940 O\n0.168549 0.310277 0.764428 O\n0.167528 0.801189 0.260062 O\n0.162771 0.912966 0.013126 O\n0.022485 0.063803 0.817991 O\n0.009330 0.549694 0.320339 O\n0.007392 0.534624 0.580596 O\n0.007392 0.049887 0.068453 O\n0.990670 0.549694 0.820339 O\n0.977515 0.063803 0.317991 O\n0.992608 0.534624 0.080596 O\n0.992608 0.049887 0.568453 O\n0.832472 0.801189 0.760062 O\n0.837229 0.912966 0.513126 O\n0.831451 0.310277 0.264428 O\n0.833512 0.412986 0.016940 O\n0.820350 0.954768 0.972733 O\n0.828988 0.443399 0.468070 O\n0.831596 0.357011 0.721544 O\n0.828018 0.866785 0.219398 O\n0.667641 0.129344 0.783187 O\n0.666251 0.629686 0.286205 O\n0.668697 0.554673 0.534787 O\n0.663104 0.053399 0.034754 O\n0.661241 0.585312 0.984594 O\n0.662220 0.085700 0.485207 O\n0.660143 0.692087 0.735709 O\n0.660457 0.195390 0.235397 O\n0.511909 0.955019 0.674835 O\n0.510562 0.455430 0.175519 O\n0.510044 0.448462 0.925305 O\n0.511194 0.947466 0.424735 O\n0.488806 0.947466 0.924735 O\n0.489956 0.448462 0.425305 O\n0.489438 0.455430 0.675519 O\n0.488091 0.955019 0.174835 O\n0.339543 0.195390 0.735397 O\n0.339857 0.692087 0.235709 O\n0.337780 0.085700 0.985207 O\n0.338759 0.585312 0.484594 O\n0.331303 0.554673 0.034787 O\n0.336896 0.053399 0.534754 O\n0.333749 0.629686 0.786205 O\n0.332359 0.129344 0.283187 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Ti-Zr",
"density": 4.890280679077103,
"density_atomic": 0.0902162546873943,
"volume": 798.0823439133567,
"volume_molar": 6.67522807377356,
"formula_full": "Zr10 Ti14 O48",
"formula_reduced": "Zr5Ti7O24",
"formula_anonymous": "A5B7C24",
"energy": -692.83779598,
"energy_per_atom": -9.622747166388889,
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"total_magnetization": 5.84e-05,
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"updated_at": "2021-11-28T01:35:14.184000Z",
"spacegroup": 7
}
]
}