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{
"id": "mp-1279",
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{
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{
"id": "mp-1219808",
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{
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"structure_string": "Ta1 Mo1\n1.0\n1.624791 -2.336975 0.000000\n1.624791 2.336975 0.000000\n0.000000 0.000000 4.477023\nTa Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Mo\n",
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"spacegroup": 65
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{
"id": "mp-1184801",
"created_at": "2022-09-04T14:42:11.465165Z",
"structure_string": "Gd1 U3\n1.0\n-2.185790 2.185790 4.814243\n2.185790 -2.185790 4.814243\n2.185790 2.185790 -4.814243\nGd U\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.750000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.750000 0.250000 0.500000 U\n",
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{
"id": "mp-21674",
"created_at": "2022-09-04T14:47:00.543206Z",
"structure_string": "Pu20 Ir16\n1.0\n6.835498 0.000000 0.000000\n0.000000 7.525338 0.000000\n0.000000 0.000000 14.137057\nPu Ir\n20 16\ndirect\n0.699403 0.029250 0.250000 Pu\n0.199403 0.470750 0.250000 Pu\n0.800597 0.529250 0.750000 Pu\n0.300597 0.970750 0.750000 Pu\n0.855235 0.665025 0.117675 Pu\n0.355235 0.834975 0.382325 Pu\n0.644765 0.165025 0.882325 Pu\n0.144765 0.334975 0.617675 Pu\n0.144765 0.334975 0.882325 Pu\n0.644765 0.165025 0.617675 Pu\n0.355235 0.834975 0.117675 Pu\n0.855235 0.665025 0.382325 Pu\n0.000675 0.169789 0.095282 Pu\n0.500675 0.330211 0.404718 Pu\n0.499325 0.669789 0.904718 Pu\n0.999325 0.830211 0.595282 Pu\n0.999325 0.830211 0.904718 Pu\n0.499325 0.669789 0.595282 Pu\n0.500675 0.330211 0.095282 Pu\n0.000675 0.169789 0.404718 Pu\n0.042006 0.870729 0.250000 Ir\n0.542006 0.629271 0.250000 Ir\n0.457994 0.370729 0.750000 Ir\n0.957994 0.129271 0.750000 Ir\n0.830299 0.369278 0.250000 Ir\n0.330299 0.130722 0.250000 Ir\n0.669701 0.869278 0.750000 Ir\n0.169701 0.630722 0.750000 Ir\n0.803833 0.457641 0.966868 Ir\n0.303833 0.042359 0.533132 Ir\n0.696167 0.957641 0.033132 Ir\n0.196167 0.542359 0.466868 Ir\n0.196167 0.542359 0.033132 Ir\n0.696167 0.957641 0.466868 Ir\n0.303833 0.042359 0.966868 Ir\n0.803833 0.457641 0.533132 Ir\n",
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"density": 18.16602336208773,
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"formula_full": "Pu20 Ir16",
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"spacegroup": 62
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{
"id": "mp-1104036",
"created_at": "2022-09-04T14:44:29.378862Z",
"structure_string": "Gd6 Se4 N2 O2\n1.0\n1.983882 7.840806 0.000000\n-1.983882 7.840806 0.000000\n0.000000 1.252281 9.752963\nGd Se N O\n6 4 2 2\ndirect\n0.390980 0.390980 0.945873 Gd\n0.609020 0.609020 0.054127 Gd\n0.043940 0.043940 0.738191 Gd\n0.956060 0.956060 0.261809 Gd\n0.197327 0.197327 0.325326 Gd\n0.802673 0.802673 0.674674 Gd\n0.211825 0.211825 0.849473 Se\n0.788175 0.788175 0.150527 Se\n0.371250 0.371250 0.474150 Se\n0.628750 0.628750 0.525850 Se\n0.098033 0.098033 0.187981 N\n0.901967 0.901967 0.812019 N\n0.535005 0.535005 0.859989 O\n0.464995 0.464995 0.140011 O\n",
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"density": 7.220490903626558,
"density_atomic": 0.046140778504899324,
"volume": 303.4192411494195,
"volume_molar": 13.051666996387063,
"formula_full": "Gd6 Se4 N2 O2",
"formula_reduced": "Gd3Se2NO",
"formula_anonymous": "ABC2D3",
"energy": -160.81993545,
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{
"id": "mp-686043",
"created_at": "2022-09-04T14:45:16.386175Z",
"structure_string": "Gd6 Nb2 O14\n1.0\n5.539628 0.000000 0.000000\n0.000000 7.653514 0.000000\n0.000000 3.441948 7.571653\nGd Nb O\n6 2 14\ndirect\n0.006214 0.000984 0.006830 Gd\n0.993786 0.500984 0.006830 Gd\n0.541374 0.092206 0.246469 Gd\n0.458626 0.592206 0.246469 Gd\n0.533407 0.403847 0.763635 Gd\n0.466593 0.903847 0.763635 Gd\n0.991126 0.738560 0.507120 Nb\n0.008874 0.238560 0.507120 Nb\n0.783021 0.250144 0.002713 O\n0.191322 0.851750 0.299090 O\n0.743308 0.566078 0.505075 O\n0.216979 0.750144 0.002713 O\n0.334871 0.357116 0.139649 O\n0.309122 0.149390 0.826499 O\n0.808678 0.351750 0.299090 O\n0.793771 0.951248 0.488843 O\n0.256692 0.066078 0.505075 O\n0.198143 0.643664 0.710348 O\n0.690878 0.649390 0.826499 O\n0.665129 0.857116 0.139649 O\n0.206229 0.451248 0.488843 O\n0.801857 0.143664 0.710348 O\n",
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"formula_full": "Gd6 Nb2 O14",
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{
"id": "mp-6927",
"created_at": "2022-09-04T14:39:20.729859Z",
"structure_string": "Np1 O1\n1.0\n0.000000 2.429066 2.429066\n2.429066 0.000000 2.429066\n2.429066 2.429066 0.000000\nNp O\n1 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1185610",
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{
"id": "mp-1187248",
"created_at": "2022-09-04T14:42:52.650792Z",
"structure_string": "Ta2 Os6\n1.0\n2.805117 -4.858605 0.000000\n2.805117 4.858605 0.000000\n0.000000 0.000000 4.462603\nTa Os\n2 6\ndirect\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.165503 0.331006 0.250000 Os\n0.668994 0.834497 0.250000 Os\n0.165503 0.834497 0.250000 Os\n0.834497 0.668994 0.750000 Os\n0.331006 0.165503 0.750000 Os\n0.834497 0.165503 0.750000 Os\n",
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{
"id": "mp-758332",
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"structure_string": "Ca4 Gd16 O28\n1.0\n7.215800 0.000000 0.000000\n0.008320 9.208065 0.000000\n-1.823276 -3.496841 10.948618\nCa Gd O\n4 16 28\ndirect\n0.289826 0.070300 0.160072 Ca\n0.110156 0.324195 0.436391 Ca\n0.889844 0.675805 0.563609 Ca\n0.710174 0.929700 0.839928 Ca\n0.019209 0.717442 0.070888 Gd\n0.516065 0.715887 0.069782 Gd\n0.812309 0.499317 0.240550 Gd\n0.308605 0.496242 0.239421 Gd\n0.789100 0.065501 0.155468 Gd\n0.092737 0.869888 0.375435 Gd\n0.594238 0.869279 0.373182 Gd\n0.608858 0.326292 0.437454 Gd\n0.391142 0.673708 0.562546 Gd\n0.405762 0.130721 0.626818 Gd\n0.907263 0.130112 0.624565 Gd\n0.210900 0.934499 0.844532 Gd\n0.187691 0.500683 0.759450 Gd\n0.691395 0.503758 0.760579 Gd\n0.980791 0.282558 0.929112 Gd\n0.483935 0.284113 0.930218 Gd\n0.250508 0.177036 0.000617 O\n0.752023 0.181015 0.006491 O\n0.050004 0.975455 0.216884 O\n0.559251 0.978426 0.218463 O\n0.026815 0.474557 0.114431 O\n0.530854 0.475435 0.115069 O\n0.806203 0.737599 0.230249 O\n0.308743 0.737719 0.227236 O\n0.334598 0.293863 0.312168 O\n0.821919 0.290646 0.309452 O\n0.107959 0.587350 0.399025 O\n0.592908 0.580035 0.402483 O\n0.872621 0.883633 0.497785 O\n0.377458 0.881078 0.500700 O\n0.622542 0.118922 0.499300 O\n0.127379 0.116367 0.502215 O\n0.892041 0.412650 0.600975 O\n0.407092 0.419965 0.597517 O\n0.178081 0.709354 0.690548 O\n0.665402 0.706137 0.687832 O\n0.691257 0.262281 0.772764 O\n0.193797 0.262401 0.769751 O\n0.973185 0.525443 0.885569 O\n0.469146 0.524565 0.884931 O\n0.949996 0.024544 0.783116 O\n0.440749 0.021574 0.781537 O\n0.749492 0.822964 0.999383 O\n0.247977 0.818985 0.993509 O\n",
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"formula_anonymous": "AB4C7",
"energy": -551.98927175,
"energy_per_atom": -11.499776494791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.75327175,
"band_gap": 2.8515,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 111.9988672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.173000Z",
"spacegroup": 2
}
]
}