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{
"id": "mp-759768",
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{
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},
{
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"created_at": "2022-09-04T14:48:15.349969Z",
"structure_string": "Na1 Mg6 Co1 O8\n1.0\n8.591020 0.000000 0.000000\n0.000000 4.261481 0.000000\n0.000000 0.000000 4.261481\nNa Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245849 0.000000 0.500000 Mg\n0.754151 0.000000 0.500000 Mg\n0.245849 0.500000 0.000000 Mg\n0.754151 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.235394 0.000000 0.000000 O\n0.764606 0.000000 0.000000 O\n0.263781 0.500000 0.500000 O\n0.736219 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1046088",
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"structure_string": "Sr4 Y2 Ti2 Cu4 O14\n1.0\n5.387682 0.001514 -1.239626\n-0.294953 5.503363 -1.281196\n0.002323 -0.047628 12.271462\nSr Y Ti Cu O\n4 2 2 4 14\ndirect\n0.355448 0.334187 0.718970 Sr\n0.635418 0.667090 0.282398 Sr\n0.855902 0.885584 0.719010 Sr\n0.136052 0.116092 0.282162 Sr\n0.986939 0.000830 0.000616 Y\n0.486753 0.500434 0.000698 Y\n0.283901 0.675170 0.500364 Ti\n0.783638 0.325402 0.500658 Ti\n0.925154 0.442805 0.877194 Cu\n0.048495 0.558965 0.124041 Cu\n0.425413 0.936120 0.877361 Cu\n0.548725 0.065342 0.123924 Cu\n0.127022 0.375175 0.500797 O\n0.627911 0.626503 0.501570 O\n0.182598 0.197842 0.874503 O\n0.308144 0.804319 0.126626 O\n0.682840 0.178780 0.875116 O\n0.808133 0.822580 0.126440 O\n0.661237 0.675362 0.869814 O\n0.792593 0.325868 0.131606 O\n0.161507 0.696393 0.870398 O\n0.292212 0.305747 0.130493 O\n0.262327 0.881404 0.631027 O\n0.633980 0.121742 0.369717 O\n0.764031 0.250848 0.631808 O\n0.136934 0.748166 0.369072 O\n",
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"formula_full": "Sr4 Y2 Ti2 Cu4 O14",
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"spacegroup": 46
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{
"id": "mp-1220685",
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"structure_string": "Nb2 Mo2 C3\n1.0\n10.097996 -1.567610 0.000000\n10.097996 1.567610 0.000000\n9.854641 0.000000 2.704252\nNb Mo C\n2 2 3\ndirect\n0.377451 0.377451 0.377451 Nb\n0.622549 0.622549 0.622549 Nb\n0.877040 0.877040 0.877040 Mo\n0.122960 0.122960 0.122960 Mo\n0.251493 0.251493 0.251493 C\n0.500000 0.500000 0.500000 C\n0.748507 0.748507 0.748507 C\n",
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{
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"created_at": "2022-09-04T14:48:15.616280Z",
"structure_string": "Re3 H1\n1.0\n0.000000 2.995851 2.995851\n2.995851 0.000000 2.995851\n2.995851 2.995851 0.000000\nRe H\n3 1\ndirect\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 H\n",
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{
"id": "mp-754943",
"created_at": "2022-09-04T14:48:15.420856Z",
"structure_string": "Er2 Bi2 O6\n1.0\n5.353340 -2.999261 0.000000\n5.353340 2.999261 0.000000\n3.672974 0.000000 4.915595\nEr Bi O\n2 2 6\ndirect\n0.277327 0.277327 0.277327 Er\n0.777327 0.777327 0.777327 Er\n0.490973 0.490973 0.490973 Bi\n0.990973 0.990973 0.990973 Bi\n0.924258 0.141634 0.587401 O\n0.587401 0.924258 0.141634 O\n0.141634 0.587401 0.924258 O\n0.641634 0.424258 0.087401 O\n0.424258 0.087401 0.641634 O\n0.087401 0.641634 0.424258 O\n",
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{
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{
"id": "mp-754225",
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"structure_string": "Yb4 Ti4 O12\n1.0\n5.333879 0.000000 0.000000\n0.000000 5.491454 0.000000\n0.000000 0.000000 7.614348\nYb Ti O\n4 4 12\ndirect\n0.987841 0.446415 0.750000 Yb\n0.512159 0.946415 0.750000 Yb\n0.487841 0.053585 0.250000 Yb\n0.012159 0.553585 0.250000 Yb\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.086553 0.024525 0.750000 O\n0.204579 0.294149 0.045743 O\n0.204579 0.294149 0.454257 O\n0.295421 0.794149 0.454257 O\n0.295421 0.794149 0.045743 O\n0.413447 0.524525 0.750000 O\n0.586553 0.475475 0.250000 O\n0.704579 0.205851 0.954257 O\n0.704579 0.205851 0.545743 O\n0.795421 0.705851 0.545743 O\n0.795421 0.705851 0.954257 O\n0.913447 0.975475 0.250000 O\n",
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{
"id": "mp-850520",
"created_at": "2022-09-04T14:48:15.505026Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.794265 0.000000 0.000000\n-0.056309 5.806988 0.000000\n-0.061671 -0.143471 15.861170\nMn O F\n12 7 17\ndirect\n0.006985 0.164739 0.591989 Mn\n0.971519 0.861017 0.757425 Mn\n0.014366 0.163418 0.919208 Mn\n0.952180 0.171893 0.251315 Mn\n0.971339 0.840332 0.409506 Mn\n0.005446 0.834298 0.083430 Mn\n0.523898 0.335228 0.412043 Mn\n0.486970 0.343959 0.081112 Mn\n0.509196 0.328446 0.739994 Mn\n0.504873 0.656101 0.912341 Mn\n0.480254 0.649668 0.583976 Mn\n0.516225 0.635702 0.253391 Mn\n0.785718 0.117144 0.696363 O\n0.771872 0.110275 0.356875 O\n0.792525 0.893972 0.865649 O\n0.714767 0.600716 0.357813 O\n0.701998 0.386622 0.194014 O\n0.277398 0.387024 0.970617 O\n0.290922 0.366896 0.638482 O\n0.780685 0.119503 0.026119 F\n0.770463 0.899541 0.531703 F\n0.754018 0.888061 0.189946 F\n0.735749 0.387393 0.850078 F\n0.738789 0.617687 0.691689 F\n0.746910 0.396663 0.526311 F\n0.732001 0.606832 0.024878 F\n0.270410 0.613414 0.798933 F\n0.260121 0.612292 0.467881 F\n0.281287 0.624701 0.146697 F\n0.245744 0.377268 0.309010 F\n0.249252 0.119875 0.813328 F\n0.238746 0.112342 0.476202 F\n0.219743 0.871892 0.650732 F\n0.260061 0.894604 0.977532 F\n0.199406 0.135158 0.144953 F\n0.238163 0.875325 0.298465 F\n",
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{
"id": "mp-626750",
"created_at": "2022-09-04T14:48:15.618062Z",
"structure_string": "Sr2 H8 O6\n1.0\n3.937202 0.000000 0.000000\n-0.387711 5.666972 0.000000\n-0.326269 -0.064749 7.569177\nSr H O\n2 8 6\ndirect\n0.985289 0.363730 0.294062 Sr\n0.994133 0.634970 0.775563 Sr\n0.311363 0.962831 0.149320 H\n0.777014 0.852039 0.137129 H\n0.786379 0.098897 0.656089 H\n0.200163 0.107394 0.656486 H\n0.481598 0.401621 0.554176 H\n0.491491 0.816266 0.575865 H\n0.454246 0.271819 0.021148 H\n0.603484 0.549802 0.023354 H\n0.911663 0.721312 0.101309 O\n0.001036 0.209584 0.631136 O\n0.454941 0.108487 0.177354 O\n0.492318 0.913910 0.685681 O\n0.519426 0.532212 0.473390 O\n0.466096 0.426455 0.943917 O\n",
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"formula_full": "Sr2 H8 O6",
"formula_reduced": "SrH4O3",
"formula_anonymous": "AB3C4",
"energy": -88.22844483,
"energy_per_atom": -5.514277801875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -84.10644483,
"band_gap": 4.4464,
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"is_magnetic": false,
"total_magnetization": 0.0002109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.420000Z",
"spacegroup": 1
},
{
"id": "mp-866125",
"created_at": "2022-09-04T14:48:15.355025Z",
"structure_string": "Lu1 Ta1 Ru2\n1.0\n0.000000 3.240507 3.240507\n3.240507 0.000000 3.240507\n3.240507 3.240507 0.000000\nLu Ta Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Ta",
"Ru"
],
"chemical_system": "Lu-Ru-Ta",
"density": 13.616237571932748,
"density_atomic": 0.05877479240616386,
"volume": 68.0563866964932,
"volume_molar": 10.246128507581837,
"formula_full": "Lu1 Ta1 Ru2",
"formula_reduced": "LuTaRu2",
"formula_anonymous": "ABC2",
"energy": -36.97451487,
"energy_per_atom": -9.2436287175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.97451487,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.573000Z",
"spacegroup": 225
}
]
}