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{
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{
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{
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"structure_string": "Eu4 Al8 O16\n1.0\n8.890451 0.000000 0.000000\n0.000000 5.207293 0.000000\n0.000000 0.499612 8.480604\nEu Al O\n4 8 16\ndirect\n0.499173 0.253780 0.512596 Eu\n0.999173 0.746220 0.487404 Eu\n0.491170 0.198286 0.973836 Eu\n0.991170 0.801714 0.026164 Eu\n0.330094 0.708240 0.810515 Al\n0.830094 0.291760 0.189485 Al\n0.337297 0.726524 0.201350 Al\n0.837297 0.273476 0.798650 Al\n0.168234 0.221081 0.291423 Al\n0.668234 0.778919 0.708577 Al\n0.669386 0.802850 0.320178 Al\n0.169386 0.197150 0.679822 Al\n0.670430 0.437459 0.732639 O\n0.170430 0.562541 0.267361 O\n0.816916 0.595471 0.269510 O\n0.316916 0.404529 0.730490 O\n0.990573 0.344622 0.671201 O\n0.490573 0.655378 0.328799 O\n0.483264 0.897670 0.735473 O\n0.983264 0.102330 0.264527 O\n0.794670 0.939069 0.830006 O\n0.294670 0.060931 0.169994 O\n0.164202 0.898538 0.794023 O\n0.664202 0.101462 0.205977 O\n0.718176 0.886972 0.513576 O\n0.218176 0.113028 0.486424 O\n0.383817 0.636824 0.009468 O\n0.883817 0.363176 0.990532 O\n",
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{
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"structure_string": "K1 Nd1 Hf1 Ti1 O6\n1.0\n0.000000 -4.019254 -4.019254\n4.019254 0.000000 -4.019254\n4.019254 -4.019254 0.000000\nK Nd Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743901 0.256099 0.256099 O\n0.256099 0.743901 0.743901 O\n0.743901 0.256099 0.743901 O\n0.256099 0.743901 0.256099 O\n0.743901 0.743901 0.256099 O\n0.256099 0.256099 0.743901 O\n",
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{
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"created_at": "2022-09-04T14:41:27.274322Z",
"structure_string": "Pr2 Mo15 O28\n1.0\n8.232025 0.000000 0.000000\n1.397785 8.169988 0.000000\n0.149817 0.055441 9.415178\nPr Mo O\n2 15 28\ndirect\n0.938970 0.976950 0.497013 Pr\n0.458837 0.451887 0.002872 Pr\n0.015000 0.823342 0.853883 Mo\n0.095890 0.244851 0.148739 Mo\n0.243518 0.105175 0.851941 Mo\n0.234878 0.873323 0.131909 Mo\n0.309802 0.512916 0.374745 Mo\n0.372908 0.722574 0.632098 Mo\n0.456754 0.118109 0.373978 Mo\n0.507437 0.338071 0.645359 Mo\n0.597341 0.741622 0.358766 Mo\n0.715925 0.365843 0.362994 Mo\n0.622106 0.954834 0.864182 Mo\n0.775325 0.591365 0.646681 Mo\n0.830467 0.010042 0.141507 Mo\n0.872057 0.239887 0.876872 Mo\n0.956417 0.622777 0.132758 Mo\n0.014300 0.838516 0.245433 O\n0.056692 0.213482 0.740471 O\n0.119291 0.457854 0.256162 O\n0.193973 0.693420 0.495967 O\n0.163883 0.689304 0.007627 O\n0.258353 0.060679 0.253191 O\n0.192176 0.899053 0.724265 O\n0.321596 0.316546 0.497016 O\n0.275738 0.280392 0.988916 O\n0.367940 0.534560 0.762731 O\n0.399958 0.682320 0.232127 O\n0.455655 0.128555 0.749797 O\n0.387668 0.921036 0.971261 O\n0.442178 0.890299 0.484792 O\n0.490274 0.342431 0.250368 O\n0.592718 0.749338 0.735248 O\n0.678657 0.165014 0.987887 O\n0.661544 0.174110 0.497245 O\n0.626554 0.950382 0.251068 O\n0.695508 0.412846 0.783659 O\n0.745475 0.576818 0.243439 O\n0.843644 0.004107 0.754699 O\n0.815984 0.811978 0.996353 O\n0.785306 0.768089 0.494925 O\n0.902533 0.178373 0.289023 O\n0.862786 0.432800 0.522356 O\n0.922523 0.399378 0.017853 O\n0.960620 0.646294 0.745892 O\n",
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{
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{
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"structure_string": "Fe1 Ir3\n1.0\n3.790154 0.000000 0.000000\n0.000000 3.790154 0.000000\n0.000000 0.000000 3.790154\nFe Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"Ir"
],
"chemical_system": "Fe-Ir",
"density": 19.290181395883785,
"density_atomic": 0.07346651216266391,
"volume": 54.446575483854566,
"volume_molar": 8.197123536593434,
"formula_full": "Fe1 Ir3",
"formula_reduced": "FeIr3",
"formula_anonymous": "AB3",
"energy": -35.12357413,
"energy_per_atom": -8.7808935325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.12357413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9825386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.309000Z",
"spacegroup": 221
},
{
"id": "mp-777479",
"created_at": "2022-09-04T14:43:08.337897Z",
"structure_string": "V4 O8\n1.0\n5.956503 -0.000849 -0.000072\n-0.001155 8.645132 0.000013\n-0.000047 0.000008 3.777903\nV O\n4 8\ndirect\n0.209861 0.634518 0.500325 V\n0.290118 0.365480 0.000323 V\n0.709798 0.865518 0.499670 V\n0.790179 0.134449 0.999686 V\n0.175016 0.573126 0.000321 O\n0.414257 0.773646 0.500036 O\n0.085688 0.226345 0.000057 O\n0.325002 0.426940 0.500330 O\n0.674994 0.926937 0.999664 O\n0.914298 0.726320 0.499946 O\n0.585799 0.273629 0.999968 O\n0.824990 0.073092 0.499674 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.8317890784513406,
"density_atomic": 0.061683279801102574,
"volume": 194.5421845059786,
"volume_molar": 9.763003490440784,
"formula_full": "V4 O8",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -105.37154679,
"energy_per_atom": -8.7809622325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.07554679,
"band_gap": 1.3786999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.438000Z",
"spacegroup": 62
},
{
"id": "mp-1209657",
"created_at": "2022-09-04T14:46:21.878025Z",
"structure_string": "Pu2 Cl2 O1\n1.0\n3.606053 0.000000 0.000000\n0.000000 3.606053 0.000000\n0.000000 0.000000 12.613461\nPu Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.163885 Pu\n0.500000 0.500000 0.836115 Pu\n0.500000 0.500000 0.639057 Cl\n0.500000 0.500000 0.360943 Cl\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pu",
"density": 5.8203219161316175,
"density_atomic": 0.030483969936245445,
"volume": 164.02063151410601,
"volume_molar": 19.755106610440766,
"formula_full": "Pu2 Cl2 O1",
"formula_reduced": "Pu2Cl2O",
"formula_anonymous": "AB2C2",
"energy": -43.90498456,
"energy_per_atom": -8.780996912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.21798456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1939447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.865000Z",
"spacegroup": 123
}
]
}