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{
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{
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"structure_string": "Na2 Co7 H16 C16 O32\n1.0\n8.454199 0.000000 0.000000\n-1.608974 8.400343 0.000000\n-1.357060 -0.411143 12.908348\nNa Co H C O\n2 7 16 16 32\ndirect\n0.269525 0.225815 0.911879 Na\n0.730475 0.774185 0.088121 Na\n0.000000 0.000000 0.500000 Co\n0.616059 0.273018 0.764890 Co\n0.383941 0.726982 0.235110 Co\n0.930914 0.034356 0.742291 Co\n0.069086 0.965644 0.257709 Co\n0.768092 0.643995 0.836339 Co\n0.231908 0.356005 0.163661 Co\n0.731327 0.212467 0.475830 H\n0.268673 0.787533 0.524170 H\n0.086196 0.504796 0.825888 H\n0.913804 0.495204 0.174112 H\n0.353824 0.088390 0.596925 H\n0.646176 0.911610 0.403075 H\n0.180066 0.874162 0.990495 H\n0.819934 0.125838 0.009505 H\n0.788980 0.589390 0.613871 H\n0.211020 0.410610 0.386129 H\n0.627063 0.356077 0.071151 H\n0.372937 0.643923 0.928849 H\n0.510293 0.976305 0.872698 H\n0.489707 0.023695 0.127302 H\n0.360567 0.460569 0.652553 H\n0.639433 0.539431 0.347447 H\n0.741438 0.188228 0.559504 C\n0.258562 0.811772 0.440496 C\n0.990193 0.400017 0.803597 C\n0.009807 0.599983 0.196403 C\n0.286852 0.092766 0.665239 C\n0.713148 0.907234 0.334761 C\n0.077404 0.861739 0.928729 C\n0.922596 0.138261 0.071271 C\n0.841655 0.717581 0.618638 C\n0.158345 0.282419 0.381362 C\n0.639243 0.391806 0.990256 C\n0.360757 0.608194 0.009744 C\n0.627946 0.951417 0.854948 C\n0.372054 0.048583 0.145052 C\n0.442751 0.556669 0.700913 C\n0.557249 0.443331 0.299087 C\n0.653031 0.249769 0.613559 O\n0.346969 0.750231 0.386441 O\n0.842315 0.099354 0.591305 O\n0.157685 0.900646 0.408695 O\n0.845718 0.425544 0.793688 O\n0.154282 0.574456 0.206312 O\n0.033731 0.268745 0.790702 O\n0.966269 0.731255 0.209298 O\n0.135501 0.033434 0.651919 O\n0.864499 0.966566 0.348081 O\n0.364873 0.155826 0.748564 O\n0.635127 0.844174 0.251436 O\n0.065470 0.985555 0.877832 O\n0.934530 0.014445 0.122168 O\n0.987237 0.725586 0.919195 O\n0.012763 0.274414 0.080805 O\n0.889409 0.779870 0.537733 O\n0.110591 0.220130 0.462267 O\n0.847298 0.786877 0.707860 O\n0.152702 0.213123 0.292140 O\n0.582308 0.283054 0.921157 O\n0.417692 0.716946 0.078843 O\n0.705158 0.534629 0.977109 O\n0.294842 0.465371 0.022891 O\n0.674873 0.832650 0.894964 O\n0.325127 0.167350 0.105036 O\n0.705725 0.051785 0.796728 O\n0.294275 0.948215 0.203272 O\n0.566895 0.508018 0.750988 O\n0.433105 0.491982 0.249012 O\n0.414577 0.692579 0.704188 O\n0.585423 0.307421 0.295812 O\n",
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{
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"structure_string": "Ca2 Mn2 O4\n1.0\n-2.339917 -2.339917 0.000000\n2.336248 -2.336247 -4.662990\n2.336248 -2.336247 4.662990\nCa Mn O\n2 2 4\ndirect\n0.000000 0.250000 0.750000 Ca\n0.000000 0.750000 0.250000 Ca\n0.500000 0.749998 0.749999 Mn\n0.500000 0.250001 0.250000 Mn\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000001 O\n0.500000 0.000001 0.500000 O\n",
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"elements": [
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],
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"density_atomic": 0.07845962159835694,
"volume": 101.96327533865562,
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"formula_full": "Ca2 Mn2 O4",
"formula_reduced": "CaMnO2",
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"updated_at": "2021-11-28T01:36:03.918000Z",
"spacegroup": 123
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{
"id": "mp-1272388",
"created_at": "2022-09-04T14:43:07.614495Z",
"structure_string": "Fe2 Ni2 O6\n1.0\n-2.525772 -4.374966 0.000011\n-2.525908 1.458201 4.582072\n-5.051735 -0.000173 0.000011\nFe Ni O\n2 2 6\ndirect\n0.147725 0.443189 0.704539 Fe\n0.848880 0.546628 0.302247 Fe\n0.646984 0.940954 0.706028 Ni\n0.349661 0.048981 0.300687 Ni\n0.450756 0.258925 0.493668 O\n0.229557 0.747829 0.207059 O\n0.954888 0.747830 0.815554 O\n0.055581 0.258921 0.191826 O\n0.752586 0.258918 0.796663 O\n0.563384 0.747825 0.481728 O\n",
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],
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"volume": 101.26706381606004,
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"formula_full": "Fe2 Ni2 O6",
"formula_reduced": "FeNiO3",
"formula_anonymous": "ABC3",
"energy": -70.99244788,
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},
{
"id": "mp-1212640",
"created_at": "2022-09-04T14:43:10.186707Z",
"structure_string": "Gd6 In6 O18\n1.0\n3.209744 -5.559439 0.000000\n3.209744 5.559439 0.000000\n0.000000 0.000000 12.454645\nGd In O\n6 6 18\ndirect\n0.666667 0.333333 0.961672 Gd\n0.333333 0.666667 0.461672 Gd\n0.666667 0.333333 0.461672 Gd\n0.333333 0.666667 0.961672 Gd\n0.000000 0.000000 0.997026 Gd\n0.000000 0.000000 0.497026 Gd\n0.666510 0.666510 0.726703 In\n0.000000 0.333490 0.726703 In\n0.333490 0.333490 0.226703 In\n0.000000 0.666510 0.226703 In\n0.333490 0.000000 0.726703 In\n0.666510 0.000000 0.226703 In\n0.692131 0.692131 0.897143 O\n0.000000 0.307869 0.897143 O\n0.307869 0.307869 0.397143 O\n0.000000 0.692131 0.397143 O\n0.307869 0.000000 0.897143 O\n0.692131 0.000000 0.397143 O\n0.640560 0.640560 0.557587 O\n0.000000 0.359440 0.557587 O\n0.359440 0.359440 0.057587 O\n0.000000 0.640560 0.057587 O\n0.359440 0.000000 0.557587 O\n0.640560 0.000000 0.057587 O\n0.000000 0.000000 0.696925 O\n0.000000 0.000000 0.196925 O\n0.666667 0.333333 0.752149 O\n0.333333 0.666667 0.252149 O\n0.666667 0.333333 0.252149 O\n0.333333 0.666667 0.752149 O\n",
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"elements": [
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"O"
],
"chemical_system": "Gd-In-O",
"density": 7.174265548740584,
"density_atomic": 0.0674929702028283,
"volume": 444.49073599583335,
"volume_molar": 8.922619262276356,
"formula_full": "Gd6 In6 O18",
"formula_reduced": "GdInO3",
"formula_anonymous": "ABC3",
"energy": -278.51626862,
"energy_per_atom": -9.283875620666667,
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"energy_uncorrected": -266.15026862,
"band_gap": 1.7714000000000003,
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"updated_at": "2021-11-28T01:36:04.130000Z",
"spacegroup": 185
}
]
}