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{
"id": "mp-1013560",
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{
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"structure_string": "Li10 Ti2 Fe3 Ni3 O16\n1.0\n5.956138 0.000000 0.000000\n2.958010 5.190312 0.000000\n0.087405 0.000848 9.827090\nLi Ti Fe Ni O\n10 2 3 3 16\ndirect\n0.195177 0.613106 0.957822 Li\n0.193328 0.197159 0.958941 Li\n0.330625 0.335859 0.747371 Li\n0.605095 0.199947 0.961429 Li\n0.381082 0.808562 0.458161 Li\n0.000988 0.000428 0.026833 Li\n0.659743 0.673057 0.247872 Li\n0.796831 0.809185 0.464971 Li\n0.993039 0.001882 0.530125 Li\n0.795521 0.400906 0.464706 Li\n0.340355 0.321376 0.486458 Ti\n0.677468 0.655956 0.985282 Ti\n0.168484 0.657435 0.229208 Fe\n0.166424 0.168038 0.226928 Fe\n0.343406 0.826665 0.728535 Fe\n0.660316 0.168796 0.226781 Ni\n0.831832 0.830107 0.727866 Ni\n0.831464 0.338699 0.727129 Ni\n0.176332 0.659639 0.600397 O\n0.014541 0.502146 0.358217 O\n0.010128 0.995845 0.835093 O\n0.483738 0.494313 0.353534 O\n0.172130 0.169754 0.597143 O\n0.326990 0.340024 0.109184 O\n0.003473 0.991149 0.335813 O\n0.492100 0.023661 0.362374 O\n0.506023 0.980138 0.855529 O\n0.650058 0.177977 0.595134 O\n0.345196 0.815809 0.096728 O\n0.507353 0.513602 0.853884 O\n0.657516 0.672262 0.609421 O\n0.833215 0.824445 0.098962 O\n0.977787 0.511956 0.858114 O\n0.820452 0.346459 0.090281 O\n",
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{
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"structure_string": "Mg16 Al12 Co1\n1.0\n7.520660 -4.342055 3.070297\n-0.061603 8.506275 2.969698\n-7.397452 -4.199786 2.969698\nMg Al Co\n16 12 1\ndirect\n0.002899 0.351736 0.999999 Mg\n0.319369 0.592678 0.000000 Mg\n0.990603 0.000001 0.000001 Mg\n0.573176 0.267217 0.000000 Mg\n0.573175 0.000000 0.267217 Mg\n0.683004 0.676031 0.278874 Mg\n0.006974 0.602843 0.323969 Mg\n0.002899 0.000000 0.351736 Mg\n0.404131 0.721126 0.397158 Mg\n0.726692 0.407323 0.407323 Mg\n0.319370 0.000000 0.592678 Mg\n0.006974 0.323968 0.602844 Mg\n0.651161 0.648262 0.648262 Mg\n0.683004 0.278874 0.676032 Mg\n0.404131 0.397157 0.721126 Mg\n0.305958 0.732784 0.732784 Mg\n0.812021 0.614612 0.999999 Al\n0.649266 0.810284 0.999999 Al\n0.186101 0.820514 0.177385 Al\n0.365586 0.356870 0.179484 Al\n0.838982 0.189715 0.189716 Al\n0.365586 0.179484 0.356870 Al\n0.197409 0.385389 0.385388 Al\n0.812021 0.000000 0.614612 Al\n0.008716 0.822615 0.643130 Al\n0.649266 0.999999 0.810284 Al\n0.186101 0.177385 0.820515 Al\n0.008716 0.643131 0.822615 Al\n0.266706 0.000001 0.000000 Co\n",
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{
"id": "mp-755966",
"created_at": "2022-09-04T14:39:35.355467Z",
"structure_string": "Fe6 O5 F7\n1.0\n5.687379 0.000000 0.000000\n1.637980 5.453749 0.000000\n2.233010 1.658070 6.810391\nFe O F\n6 5 7\ndirect\n0.305692 0.322251 0.161360 Fe\n0.679027 0.642119 0.332343 Fe\n0.375928 0.330124 0.690113 Fe\n0.667863 0.690574 0.826654 Fe\n0.983163 0.028620 0.496714 Fe\n0.988362 0.002699 0.992763 Fe\n0.768333 0.772888 0.037820 O\n0.214321 0.217694 0.958915 O\n0.576825 0.573386 0.631622 O\n0.649912 0.031198 0.665554 O\n0.954774 0.358586 0.342215 O\n0.360913 0.946362 0.345797 F\n0.041494 0.642605 0.662269 F\n0.109524 0.098265 0.695838 F\n0.427596 0.427867 0.375625 F\n0.902502 0.899623 0.295551 F\n0.300583 0.704722 0.993874 F\n0.693187 0.310416 0.994975 F\n",
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"formula_full": "Fe6 O5 F7",
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"energy": -126.65957817,
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{
"id": "mp-1173689",
"created_at": "2022-09-04T14:39:35.360297Z",
"structure_string": "Na8 Pt1 O6\n1.0\n3.775227 0.004751 2.455106\n-0.080560 6.945821 8.240567\n-0.073169 0.009371 8.241083\nNa Pt O\n8 1 6\ndirect\n0.293226 0.325658 0.455784 Na\n0.738364 0.225331 0.107166 Na\n0.252834 0.919936 0.368538 Na\n0.464084 0.288808 0.790762 Na\n0.628148 0.710830 0.208239 Na\n0.836205 0.079896 0.629792 Na\n0.401417 0.780558 0.890396 Na\n0.847488 0.667474 0.555782 Na\n0.076712 0.499924 0.000808 Pt\n0.169756 0.218110 0.187351 O\n0.227481 0.001896 0.988967 O\n0.570705 0.500489 0.003813 O\n0.355547 0.594222 0.623236 O\n0.796226 0.405501 0.377558 O\n0.981806 0.781366 0.811808 O\n",
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{
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"structure_string": "Nb4 Zn4 Bi2 O16\n1.0\n2.998180 10.398864 0.000000\n-2.998180 10.398864 0.000000\n0.000000 0.176073 5.449960\nNb Zn Bi O\n4 4 2 16\ndirect\n0.035706 0.716422 0.226632 Nb\n0.283578 0.964294 0.273368 Nb\n0.964294 0.283578 0.773368 Nb\n0.716422 0.035706 0.726632 Nb\n0.877564 0.562868 0.273107 Zn\n0.437132 0.122436 0.226893 Zn\n0.122436 0.437132 0.726893 Zn\n0.562868 0.877564 0.773107 Zn\n0.691333 0.308667 0.250000 Bi\n0.308667 0.691333 0.750000 Bi\n0.013864 0.835089 0.537253 O\n0.164911 0.986136 0.962747 O\n0.986136 0.164911 0.462747 O\n0.835089 0.013864 0.037253 O\n0.320971 0.554195 0.115766 O\n0.445805 0.679029 0.384234 O\n0.679029 0.445805 0.884234 O\n0.554195 0.320971 0.615766 O\n0.931391 0.711775 0.923556 O\n0.288225 0.068609 0.576444 O\n0.446014 0.155881 0.860721 O\n0.844119 0.553986 0.639279 O\n0.553986 0.844119 0.139279 O\n0.155881 0.446014 0.360721 O\n0.711775 0.931391 0.423556 O\n0.068609 0.288225 0.076444 O\n",
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"formula_full": "Nb4 Zn4 Bi2 O16",
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{
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{
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"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699434 -2.943507 0.000000\n1.699434 2.943507 0.000000\n0.000000 0.000000 39.956615\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.000000 0.000000 0.705847 Te\n0.333333 0.666667 0.421826 Te\n0.333333 0.666667 0.515613 Te\n0.000000 0.000000 0.611562 Te\n0.000000 0.000000 0.094013 Mo\n0.000000 0.000000 0.468722 Mo\n0.333333 0.666667 0.281472 Mo\n0.333333 0.666667 0.658684 W\n0.000000 0.000000 0.322774 Se\n0.000000 0.000000 0.240186 Se\n0.333333 0.666667 0.056440 S\n0.333333 0.666667 0.131607 S\n",
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{
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"structure_string": "Na1 Ca1 Sn1 Sb1 O6\n1.0\n-0.000000 -4.013593 -4.013593\n4.013593 0.000000 -4.013593\n4.013593 -4.013593 0.000000\nNa Ca Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sn\n-0.000000 -0.000000 -0.000000 Sb\n0.754125 0.245875 0.245875 O\n0.245875 0.754125 0.754125 O\n0.754125 0.245875 0.754125 O\n0.245875 0.754125 0.245875 O\n0.754125 0.754125 0.245875 O\n0.245875 0.245875 0.754125 O\n",
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{
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{
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"density_atomic": 0.04256157716111687,
"volume": 187.9629594015277,
"volume_molar": 14.149242489777066,
"formula_full": "Ti2 Sn6",
"formula_reduced": "TiSn3",
"formula_anonymous": "AB3",
"energy": -39.03083957,
"energy_per_atom": -4.87885494625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -39.03083957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3424992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.376000Z",
"spacegroup": 194
},
{
"id": "mp-625619",
"created_at": "2022-09-04T14:39:35.408345Z",
"structure_string": "H4 N2 O3\n1.0\n3.040703 3.008498 0.000000\n-3.040703 3.008498 0.000000\n0.000000 0.243437 4.562359\nH N O\n4 2 3\ndirect\n0.236167 0.763833 0.000000 H\n0.697565 0.302435 0.000000 H\n0.921272 0.662349 0.372687 H\n0.337651 0.078728 0.627313 H\n0.061808 0.938192 0.000000 N\n0.593100 0.406900 0.500000 N\n0.536131 0.463869 0.000000 O\n0.902931 0.447331 0.463037 O\n0.552669 0.097069 0.536963 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.59232321601822,
"density_atomic": 0.10782000019779633,
"volume": 83.47245393701961,
"volume_molar": 5.58536519101498,
"formula_full": "H4 N2 O3",
"formula_reduced": "H4N2O3",
"formula_anonymous": "A2B3C4",
"energy": -45.17906504,
"energy_per_atom": -5.0198961155555555,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -43.11806504,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9994758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.906000Z",
"spacegroup": 5
}
]
}