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{
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{
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{
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{
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{
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"structure_string": "Cr1 Pd3\n1.0\n3.915419 0.000000 0.000000\n0.000000 3.915419 0.000000\n0.000000 0.000000 3.915419\nCr Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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{
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"structure_string": "Si2 Pt6\n1.0\n5.502697 0.000000 0.000000\n0.000000 5.502697 0.000000\n0.000000 0.000000 3.989304\nSi Pt\n2 6\ndirect\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.816555 0.316555 0.000000 Pt\n0.183445 0.683445 0.000000 Pt\n0.316555 0.183445 0.000000 Pt\n0.683445 0.816555 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n",
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{
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"structure_string": "Tb1 Al1\n1.0\n3.614000 0.000000 0.000000\n0.000000 3.614000 0.000000\n0.000000 0.000000 3.614000\nTb Al\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Al\n",
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{
"id": "mp-1245049",
"created_at": "2022-09-04T14:39:12.802530Z",
"structure_string": "V30 O75\n1.0\n12.822847 0.185547 -0.420800\n0.179522 11.665785 0.222225\n-0.414401 0.187247 12.616728\nV O\n30 75\ndirect\n0.038081 0.995024 0.930782 V\n0.916457 0.808235 0.788496 V\n0.751351 0.083470 0.720933 V\n0.709930 0.138003 0.289014 V\n0.800232 0.930585 0.956314 V\n0.154806 0.667950 0.851404 V\n0.447177 0.541502 0.164190 V\n0.502862 0.966998 0.362109 V\n0.725694 0.462788 0.499581 V\n0.179590 0.605918 0.135825 V\n0.532617 0.159232 0.588886 V\n0.045079 0.792886 0.276327 V\n0.270507 0.908737 0.904420 V\n0.304086 0.190348 0.896413 V\n0.946638 0.540492 0.363393 V\n0.966517 0.167137 0.337602 V\n0.093421 0.947917 0.488784 V\n0.348330 0.083334 0.169643 V\n0.563431 0.626143 0.618661 V\n0.716469 0.299424 0.804449 V\n0.648031 0.490988 0.010528 V\n0.336525 0.890726 0.566598 V\n0.171951 0.380953 0.809327 V\n0.656534 0.187858 0.027940 V\n0.564906 0.871746 0.704557 V\n0.198516 0.475981 0.387525 V\n0.007412 0.376199 0.155454 V\n0.678368 0.719807 0.937230 V\n0.465613 0.431947 0.459091 V\n0.306766 0.239372 0.318568 V\n0.313574 0.186342 0.438365 O\n0.004732 0.932892 0.806958 O\n0.111375 0.472634 0.125553 O\n0.318397 0.576893 0.111876 O\n0.762629 0.339634 0.553136 O\n0.322960 0.114863 0.031543 O\n0.726807 0.478903 0.114142 O\n0.953469 0.681237 0.311402 O\n0.494961 0.309038 0.541437 O\n0.056125 0.130496 0.912964 O\n0.712966 0.829771 0.026771 O\n0.706598 0.212293 0.158555 O\n0.307627 0.459588 0.471214 O\n0.610481 0.451783 0.421806 O\n0.836556 0.531953 0.434247 O\n0.683801 0.550740 0.606142 O\n0.158208 0.926583 0.984835 O\n0.545839 0.080648 0.476662 O\n0.930867 0.370477 0.049945 O\n0.924767 0.966323 0.010546 O\n0.245746 0.341092 0.692593 O\n0.812454 0.079164 0.614392 O\n0.415199 0.960019 0.240562 O\n0.209919 0.582621 0.292517 O\n0.428314 0.357419 0.321914 O\n0.282642 0.041126 0.837913 O\n0.424166 0.481720 0.303237 O\n0.720410 0.068883 0.976474 O\n0.995146 0.921218 0.557392 O\n0.502098 0.658073 0.197298 O\n0.666689 0.331003 0.941118 O\n0.046097 0.384672 0.793063 O\n0.475377 0.575858 0.522456 O\n0.203989 0.541229 0.804502 O\n0.112210 0.830922 0.397582 O\n0.225985 0.315159 0.936026 O\n0.430517 0.887827 0.691274 O\n0.617582 0.030918 0.293164 O\n0.935195 0.457639 0.250603 O\n0.857224 0.787811 0.674274 O\n0.596587 0.781274 0.604472 O\n0.762718 0.417380 0.763241 O\n0.536723 0.154660 0.035352 O\n0.013477 0.234728 0.217517 O\n0.612717 0.807125 0.827084 O\n0.554334 0.840716 0.383539 O\n0.848416 0.092714 0.310734 O\n0.191188 0.353626 0.314722 O\n0.833985 0.774693 0.896127 O\n0.373801 0.872894 0.980394 O\n0.391225 0.950400 0.457007 O\n0.816636 0.193979 0.807643 O\n0.065428 0.075440 0.407852 O\n0.122350 0.744655 0.172079 O\n0.236694 0.119215 0.231307 O\n0.415752 0.237153 0.866686 O\n0.799113 0.963496 0.806521 O\n0.063443 0.505772 0.437542 O\n0.976924 0.903977 0.230825 O\n0.419715 0.188771 0.225456 O\n0.319852 0.756453 0.544996 O\n0.684604 0.231781 0.375045 O\n0.521762 0.462780 0.071641 O\n0.940110 0.271910 0.412959 O\n0.641154 0.212883 0.706040 O\n0.220936 0.236653 0.750709 O\n0.234466 0.785312 0.820875 O\n0.428179 0.119702 0.641821 O\n0.207821 0.954951 0.577304 O\n0.521667 0.600956 0.736054 O\n0.619185 0.006065 0.679126 O\n0.730632 0.576903 0.918939 O\n0.024070 0.699766 0.799880 O\n0.586323 0.651515 0.006393 O\n0.151677 0.652280 0.985600 O\n",
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{
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"structure_string": "K3 Nb1\n1.0\n-2.964063 2.964063 5.509541\n2.964063 -2.964063 5.509541\n2.964063 2.964063 -5.509541\nK Nb\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Nb\n",
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{
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"structure_string": "Gd2 Br6\n1.0\n6.384063 3.678158 0.000000\n-6.384063 3.678158 0.000000\n0.000000 2.283389 7.112130\nGd Br\n2 6\ndirect\n0.166318 0.833682 0.000000 Gd\n0.833682 0.166318 0.000000 Gd\n0.937340 0.570482 0.771707 Br\n0.429518 0.062660 0.228293 Br\n0.795603 0.795603 0.228795 Br\n0.204397 0.204397 0.771205 Br\n0.570482 0.937340 0.771707 Br\n0.062660 0.429518 0.228293 Br\n",
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{
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"structure_string": "Lu3 Pu1\n1.0\n-2.338564 2.338564 4.652269\n2.338564 -2.338564 4.652269\n2.338564 2.338564 -4.652269\nLu Pu\n3 1\ndirect\n0.750002 0.250000 0.500002 Lu\n0.250000 0.750002 0.500002 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Pu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Lu",
"Pu"
],
"chemical_system": "Lu-Pu",
"density": 12.54573743044012,
"density_atomic": 0.039303991941860045,
"volume": 101.7708329962247,
"volume_molar": 15.32195703914294,
"formula_full": "Lu3 Pu1",
"formula_reduced": "Lu3Pu",
"formula_anonymous": "AB3",
"energy": -25.00916705,
"energy_per_atom": -6.2522917625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.00916705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9645817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.614000Z",
"spacegroup": 139
}
]
}