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{
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{
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{
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"structure_string": "Sr4 Lu2 Bi2 O12\n1.0\n6.007318 0.000000 0.000000\n0.000000 5.906708 0.000000\n0.000000 5.920692 8.408282\nSr Lu Bi O\n4 2 2 12\ndirect\n0.459107 0.259403 0.750243 Sr\n0.959107 0.740597 0.749757 Sr\n0.040893 0.259403 0.250243 Sr\n0.540893 0.740597 0.249757 Sr\n0.500000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.705540 0.664913 0.545719 O\n0.205540 0.335087 0.954281 O\n0.294460 0.335087 0.454281 O\n0.794460 0.664913 0.045719 O\n0.211129 0.750733 0.546377 O\n0.711129 0.249267 0.953623 O\n0.788871 0.249267 0.453623 O\n0.288871 0.750733 0.046377 O\n0.028691 0.159746 0.753452 O\n0.528691 0.840254 0.746548 O\n0.971309 0.840254 0.246548 O\n0.471309 0.159746 0.253452 O\n",
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{
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"structure_string": "Nd1 Ga3\n1.0\n4.382521 0.000000 0.000000\n0.000000 4.382521 0.000000\n0.000000 0.000000 4.382521\nNd Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n",
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{
"id": "mp-1041196",
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"structure_string": "Ti6 P6 O26\n1.0\n6.377872 0.000000 0.000000\n0.000000 7.681426 0.000000\n0.000000 1.543470 10.352835\nTi P O\n6 6 26\ndirect\n0.250000 0.646523 0.189649 Ti\n0.750000 0.353477 0.810351 Ti\n0.250000 0.209232 0.441522 Ti\n0.500000 0.000000 0.000000 Ti\n0.750000 0.790768 0.558478 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.779369 0.480546 P\n0.750000 0.220631 0.519454 P\n0.250000 0.255977 0.765192 P\n0.750000 0.744023 0.234808 P\n0.750000 0.695998 0.879526 P\n0.250000 0.304002 0.120474 P\n0.750000 0.667588 0.734177 O\n0.551567 0.250613 0.435500 O\n0.250000 0.204497 0.627100 O\n0.552882 0.796530 0.912125 O\n0.750000 0.341874 0.622405 O\n0.750000 0.131461 0.901602 O\n0.250000 0.658126 0.377595 O\n0.052882 0.203470 0.087875 O\n0.250000 0.978416 0.413522 O\n0.750000 0.021584 0.586478 O\n0.053813 0.361648 0.788378 O\n0.250000 0.868539 0.098398 O\n0.553813 0.638352 0.211622 O\n0.750000 0.501224 0.945961 O\n0.750000 0.795503 0.372900 O\n0.447118 0.203470 0.087875 O\n0.948433 0.250613 0.435500 O\n0.448433 0.749387 0.564500 O\n0.446187 0.361648 0.788378 O\n0.250000 0.332412 0.265823 O\n0.750000 0.917062 0.131015 O\n0.250000 0.082938 0.868985 O\n0.946187 0.638352 0.211622 O\n0.947118 0.796530 0.912125 O\n0.051567 0.749387 0.564500 O\n0.250000 0.498776 0.054039 O\n",
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{
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"created_at": "2022-09-04T14:42:28.393650Z",
"structure_string": "Li1 Ta2 Cu1 O6\n1.0\n4.939044 -2.614803 0.000000\n4.939044 2.614803 0.000000\n3.554728 0.000000 4.312222\nLi Ta Cu O\n1 2 1 6\ndirect\n0.208242 0.208242 0.208242 Li\n0.497565 0.497565 0.497565 Ta\n0.992898 0.992898 0.992898 Ta\n0.734714 0.734714 0.734714 Cu\n0.137781 0.364952 0.764993 O\n0.364952 0.764993 0.137781 O\n0.764993 0.137781 0.364952 O\n0.626125 0.255349 0.877379 O\n0.255349 0.877379 0.626125 O\n0.877379 0.626125 0.255349 O\n",
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"formula_full": "Li1 Ta2 Cu1 O6",
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{
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{
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{
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{
"id": "mp-1301686",
"created_at": "2022-09-04T14:42:26.661646Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.767151 -0.008970 0.827380\n-2.283166 9.913550 2.558356\n-2.736224 -0.071603 9.375471\nLi Mn Co O\n10 4 2 16\ndirect\n0.625640 0.252557 0.873413 Li\n0.124361 0.247444 0.376585 Li\n0.567029 0.139505 0.185231 Li\n0.069073 0.142136 0.685462 Li\n0.182966 0.360498 0.064772 Li\n0.680934 0.357861 0.564536 Li\n0.810954 0.624089 0.931717 Li\n0.315085 0.624159 0.434677 Li\n0.434918 0.875845 0.815321 Li\n0.939048 0.875907 0.318283 Li\n0.504015 0.004943 0.504908 Mn\n0.245997 0.495059 0.745083 Mn\n0.000574 0.011236 0.002856 Mn\n0.749412 0.488761 0.247154 Mn\n0.875006 0.750001 0.624996 Co\n0.374998 0.750000 0.125001 Co\n0.086226 0.174026 0.034536 O\n0.585158 0.168066 0.538585 O\n0.663763 0.325977 0.215469 O\n0.164852 0.331934 0.711412 O\n0.720228 0.449391 0.881075 O\n0.224987 0.445595 0.383416 O\n0.029787 0.050612 0.368918 O\n0.524993 0.054403 0.866592 O\n0.340676 0.687551 0.762684 O\n0.864485 0.683927 0.269828 O\n0.885501 0.816070 0.980178 O\n0.409336 0.812451 0.487310 O\n0.963805 0.930528 0.645380 O\n0.463041 0.941230 0.144637 O\n0.286941 0.558766 0.105372 O\n0.786209 0.569474 0.604613 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.929970792141913,
"density_atomic": 0.11422581070895657,
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
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"energy_per_atom": -6.670662215625,
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"band_gap": 0.4234,
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"updated_at": "2021-11-28T01:35:43.718000Z",
"spacegroup": 2
},
{
"id": "mp-760942",
"created_at": "2022-09-04T14:42:28.394594Z",
"structure_string": "Na4 Cr2 O8\n1.0\n5.563752 0.000000 0.000000\n2.367151 5.256126 0.000000\n2.573743 0.006412 8.429104\nNa Cr O\n4 2 8\ndirect\n0.596980 0.720017 0.145247 Na\n0.771967 0.246295 0.437251 Na\n0.228033 0.753705 0.562749 Na\n0.403020 0.279983 0.854753 Na\n0.297142 0.296029 0.254198 Cr\n0.702858 0.703971 0.745802 Cr\n0.541410 0.183603 0.088945 O\n0.997645 0.463328 0.215381 O\n0.269427 0.049007 0.367975 O\n0.383035 0.476178 0.347127 O\n0.616965 0.523822 0.652873 O\n0.730573 0.950993 0.632025 O\n0.002355 0.536672 0.784619 O\n0.458590 0.816397 0.911055 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 2.182264639447309,
"density_atomic": 0.05679539082499119,
"volume": 246.49887599399528,
"volume_molar": 10.603220917268745,
"formula_full": "Na4 Cr2 O8",
"formula_reduced": "Na2CrO4",
"formula_anonymous": "AB2C4",
"energy": -91.62393498,
"energy_per_atom": -6.544566784285714,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -82.12993498,
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"total_magnetization": 1.35e-05,
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"updated_at": "2021-11-28T01:35:49.172000Z",
"spacegroup": 2
},
{
"id": "mp-1202690",
"created_at": "2022-09-04T14:42:26.682776Z",
"structure_string": "Na8 P4 N2 O32\n1.0\n0.000000 -5.789895 0.000000\n9.322883 -2.894947 -4.342730\n7.002249 -2.894947 11.518185\nNa P N O\n8 4 2 32\ndirect\n0.464245 0.310277 0.038933 Na\n0.813454 0.189723 0.461067 Na\n0.535755 0.689723 0.961067 Na\n0.186546 0.810277 0.538933 Na\n0.447744 0.553674 0.332949 Na\n0.334367 0.946326 0.167051 Na\n0.552256 0.446326 0.667051 Na\n0.665633 0.053674 0.832949 Na\n0.169700 0.319264 0.835630 P\n0.324594 0.180736 0.664370 P\n0.830300 0.680736 0.164370 P\n0.675406 0.819264 0.335630 P\n0.102921 0.250000 0.750000 N\n0.897079 0.750000 0.250000 N\n0.360690 0.230934 0.891486 O\n0.483110 0.269066 0.608514 O\n0.639310 0.769066 0.108514 O\n0.516890 0.730934 0.391486 O\n0.907952 0.324739 0.920777 O\n0.153468 0.175261 0.579223 O\n0.092048 0.675261 0.079223 O\n0.846532 0.824739 0.420777 O\n0.191630 0.454706 0.792081 O\n0.438417 0.045294 0.707919 O\n0.808370 0.545294 0.207919 O\n0.561583 0.954706 0.292081 O\n0.369424 0.578968 0.539292 O\n0.487684 0.921032 0.960708 O\n0.630576 0.421032 0.460708 O\n0.512316 0.078968 0.039292 O\n0.814906 0.986207 0.549134 O\n0.350247 0.513793 0.950866 O\n0.185094 0.013793 0.450866 O\n0.649753 0.486207 0.049134 O\n0.817578 0.700800 0.708854 O\n0.227232 0.799200 0.791146 O\n0.182422 0.299200 0.291146 O\n0.772768 0.200800 0.208854 O\n0.014754 0.085679 0.617391 O\n0.717824 0.414321 0.882609 O\n0.985246 0.914321 0.382609 O\n0.282176 0.585679 0.117391 O\n0.083359 0.877455 0.846097 O\n0.806911 0.622545 0.653903 O\n0.916641 0.122545 0.153903 O\n0.193089 0.377455 0.346097 O\n",
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"elements": [
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"O"
],
"chemical_system": "N-Na-O-P",
"density": 1.7646272103504776,
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"volume": 797.7987101834213,
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"formula_full": "Na8 P4 N2 O32",
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"energy": -235.49593225,
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"updated_at": "2021-11-28T01:35:47.725000Z",
"spacegroup": 15
}
]
}