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{
"id": "jvasp-86052",
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{
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"structure_string": "Mg3 Fe3 P4 O16\n1.0\n5.136158 -0.005393 0.010027\n-0.582794 7.592835 -0.063099\n0.000897 -0.083072 8.261855\nMg Fe P O\n3 3 4 16\ndirect\n-0.000743 0.500226 0.500024 Mg\n0.502367 0.998195 0.000195 Mg\n0.403346 0.891598 0.641289 Mg\n0.906652 0.394429 0.865752 Fe\n0.594355 0.114218 0.361615 Fe\n0.090352 0.607482 0.135159 Fe\n0.041506 0.189881 0.195956 P\n0.536555 0.693471 0.304931 P\n0.459964 0.307304 0.697279 P\n0.961238 0.808973 0.800746 P\n0.549315 0.249698 0.868288 O\n0.693823 0.887015 0.797961 O\n0.192628 0.388182 0.699990 O\n0.955253 0.252376 0.367646 O\n0.449370 0.752501 0.134021 O\n0.052470 0.744466 0.631339 O\n0.826157 0.051310 0.138259 O\n0.552996 0.853483 0.425157 O\n0.183752 0.944639 0.855569 O\n0.676632 0.442813 0.638908 O\n0.060128 0.349159 0.080099 O\n0.805644 0.614669 0.302034 O\n0.938610 0.652465 0.920111 O\n0.436007 0.143442 0.581807 O\n0.320767 0.555065 0.359620 O\n0.310880 0.112957 0.196235 O\n",
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{
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"structure_string": "Li4 Ti3 Fe3 O12\n1.0\n5.547596 0.059972 -1.054120\n-0.414056 5.826395 -1.442928\n0.215964 -0.110993 6.405046\nLi Ti Fe O\n4 3 3 12\ndirect\n0.500000 -0.000000 0.000000 Li\n0.203789 0.649800 0.642318 Li\n0.000000 0.000000 0.000000 Li\n0.796210 0.350200 0.357682 Li\n0.809371 0.834871 0.360904 Ti\n0.500000 0.499999 -0.000000 Ti\n0.190628 0.165128 0.639096 Ti\n0.331421 0.834409 0.334014 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.668578 0.165590 0.665986 Fe\n0.746677 0.264483 0.989786 O\n0.072119 0.608487 0.315972 O\n0.240285 0.266684 0.977663 O\n0.569102 0.593538 0.321797 O\n0.759715 0.733316 0.022337 O\n0.416928 0.929616 0.655641 O\n0.253322 0.735516 0.010214 O\n0.583071 0.070383 0.344359 O\n0.924122 0.943975 0.668412 O\n0.430897 0.406461 0.678203 O\n0.075877 0.056024 0.331588 O\n0.927880 0.391512 0.684028 O\n",
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{
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"structure_string": "Li4 Fe3 Si3 O12\n1.0\n4.312982 0.004990 0.004571\n-2.150905 -4.903431 0.074909\n-2.144753 0.683281 -11.660274\nLi Fe Si O\n4 3 3 12\ndirect\n0.251116 0.917071 0.579815 Li\n0.754122 0.749308 0.753549 Li\n0.750082 0.422157 0.081918 Li\n0.246098 0.244778 0.251374 Li\n0.501620 0.833508 0.166692 Fe\n0.491699 0.488990 0.496193 Fe\n0.506401 0.177436 0.837116 Fe\n0.995998 0.664798 0.332712 Si\n0.005396 0.333197 0.666663 Si\n0.998569 0.002048 0.000629 Si\n0.866458 0.248176 0.968144 O\n0.343078 0.443043 0.773744 O\n0.337105 0.113532 0.110457 O\n0.650193 0.418623 0.365143 O\n0.113263 0.553422 0.222862 O\n0.108590 0.911885 0.886742 O\n0.888606 0.587772 0.628272 O\n0.896593 0.921417 0.288792 O\n0.309958 0.754684 0.446621 O\n0.126176 0.223370 0.559584 O\n0.686456 0.745514 0.044584 O\n0.672434 0.078606 0.705057 O\n",
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{
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"created_at": "2022-09-04T14:35:41.061934Z",
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"structure_string": "Li4 Mn3 Cr3 O12\n1.0\n5.194394 0.034577 -0.000005\n2.153029 4.727357 -0.000037\n1.520689 -2.346472 8.330437\nLi Mn Cr O\n4 3 3 12\ndirect\n0.169664 0.830198 0.660557 Li\n0.830200 0.169668 0.339445 Li\n0.580094 0.920001 0.839888 Li\n0.919997 0.580096 0.160112 Li\n-0.000000 0.000001 -0.000000 Mn\n0.336046 0.663974 0.327930 Mn\n0.663971 0.336048 0.672068 Mn\n0.084675 0.415317 0.830654 Cr\n0.415317 0.084674 0.169348 Cr\n0.749998 0.750000 0.500002 Cr\n0.872771 0.175980 0.831903 O\n0.781642 0.781644 0.000000 O\n0.566720 0.874372 0.326212 O\n0.525578 0.525584 0.499999 O\n0.655914 0.295321 0.168090 O\n0.218356 0.218355 0.000001 O\n0.451857 0.107098 0.673784 O\n0.175978 0.872773 0.168097 O\n0.107097 0.451859 0.326217 O\n0.874371 0.566720 0.673790 O\n0.295321 0.655916 0.831910 O\n0.974420 0.974422 0.500000 O\n",
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"structure_string": "Li4 Ti3 V3 O12\n1.0\n5.078598 0.000735 0.000585\n1.733905 5.709874 -0.021623\n1.729211 1.171260 7.518891\nLi Ti V O\n4 3 3 12\ndirect\n0.501838 0.665193 0.334410 Li\n0.498162 0.334807 0.665591 Li\n0.992822 0.834526 0.166012 Li\n0.007179 0.165474 0.833989 Li\n0.516437 0.829545 0.667110 Ti\n0.500000 0.500000 0.000001 Ti\n0.483563 0.170455 0.332891 Ti\n-0.000000 -0.000000 0.500000 V\n0.994729 0.670819 0.828976 V\n0.005272 0.329181 0.171025 V\n0.264417 0.489108 0.238894 O\n0.257498 0.812898 0.906266 O\n0.745632 0.311730 0.408377 O\n0.760712 0.641031 0.078273 O\n0.254369 0.688270 0.591624 O\n0.757671 0.991618 0.738740 O\n0.735583 0.510892 0.761106 O\n0.732702 0.857530 0.420395 O\n0.267299 0.142470 0.579606 O\n0.742503 0.187102 0.093735 O\n0.242330 0.008382 0.261261 O\n0.239289 0.358969 0.921727 O\n",
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"structure_string": "Li4 V3 Cr3 O12\n1.0\n5.073274 -0.004601 0.020441\n1.726125 5.636195 -0.019073\n1.645307 1.125655 7.449423\nLi V Cr O\n4 3 3 12\ndirect\n0.498896 0.834105 0.166936 Li\n0.501105 0.165895 0.833064 Li\n0.006421 0.666511 0.335744 Li\n0.993580 0.333489 0.664256 Li\n0.005966 0.829655 0.673115 V\n0.000000 0.500000 0.000000 V\n0.994035 0.170345 0.326885 V\n0.492511 0.668211 0.831923 Cr\n0.507490 0.331789 0.168077 Cr\n0.500000 -0.000000 0.500000 Cr\n0.250719 0.309488 0.403548 O\n0.264012 0.637612 0.077130 O\n0.768412 0.137379 0.577178 O\n0.762951 0.488552 0.237917 O\n0.237049 0.511448 0.762083 O\n0.747430 0.811959 0.907491 O\n0.735989 0.362389 0.922870 O\n0.749282 0.690512 0.596452 O\n0.261106 0.984346 0.736264 O\n0.738894 0.015654 0.263736 O\n0.231588 0.862621 0.422822 O\n0.252571 0.188041 0.092509 O\n",
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"structure_string": "Li4 Fe3 Ni3 O12\n1.0\n5.607077 -0.085641 -1.271876\n-0.462237 5.614092 -1.357283\n-0.010217 -0.018738 6.385060\nLi Fe Ni O\n4 3 3 12\ndirect\n0.809393 0.850610 0.347869 Li\n0.190606 0.149389 0.652130 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.000000 Li\n0.162000 0.663892 0.656965 Fe\n0.500000 0.000000 -0.000000 Fe\n0.838000 0.336108 0.343035 Fe\n0.663407 0.669133 0.666754 Ni\n0.000000 0.000000 0.000000 Ni\n0.336592 0.330866 0.333246 Ni\n0.602515 0.556067 0.349001 O\n0.261539 0.225441 0.009025 O\n0.933130 0.886324 0.677886 O\n0.413403 0.897705 0.688724 O\n0.919753 0.433534 0.657489 O\n0.253121 0.758099 0.973555 O\n0.066869 0.113676 0.322114 O\n0.738460 0.774558 0.990974 O\n0.586596 0.102294 0.311276 O\n0.746879 0.241900 0.026445 O\n0.397484 0.443933 0.650998 O\n0.080247 0.566466 0.342511 O\n",
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"structure_string": "Li4 Ti3 V3 O12\n1.0\n4.940631 0.000521 1.131918\n1.489398 5.640553 1.248306\n-0.014172 -0.019128 7.796165\nLi Ti V O\n4 3 3 12\ndirect\n0.502149 0.165014 0.334444 Li\n0.497852 0.834985 0.665557 Li\n0.993558 0.334485 0.166004 Li\n0.006443 0.665513 0.833998 Li\n0.516392 0.329752 0.667265 Ti\n0.500000 -0.000000 0.000000 Ti\n0.483609 0.670246 0.332737 Ti\n0.000000 0.500000 0.500001 V\n0.994510 0.170795 0.829045 V\n0.005491 0.829204 0.170956 V\n0.264159 0.989218 0.239107 O\n0.257353 0.313003 0.906396 O\n0.746196 0.811852 0.408347 O\n0.760753 0.141353 0.078325 O\n0.253805 0.188147 0.591655 O\n0.757668 0.491834 0.739076 O\n0.735842 0.010781 0.760895 O\n0.733001 0.357316 0.420459 O\n0.266999 0.642683 0.579542 O\n0.742648 0.686996 0.093605 O\n0.242332 0.508165 0.260925 O\n0.239248 0.858646 0.921676 O\n",
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{
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"created_at": "2022-09-04T14:37:47.947621Z",
"updated_at": "2022-09-04T14:37:47.947646Z",
"structure_string": "Nd6 Cu6 Sb8\n1.0\n7.989464 0.000000 -2.824703\n-3.994732 6.919079 -2.824703\n-0.000000 -0.000000 8.474107\nNd Cu Sb\n6 6 8\ndirect\n0.625000 0.375000 0.250000 Nd\n0.375000 0.250000 0.625000 Nd\n0.125000 0.750000 0.875001 Nd\n0.875000 0.125000 0.750000 Nd\n0.750000 0.875000 0.125001 Nd\n0.250000 0.625000 0.375000 Nd\n0.250000 0.125000 0.875000 Cu\n0.750000 0.375000 0.625001 Cu\n0.125000 0.875000 0.250001 Cu\n0.375000 0.625000 0.750001 Cu\n0.625000 0.750000 0.375001 Cu\n0.875000 0.250000 0.125000 Cu\n0.500000 0.000000 0.338997 Sb\n0.000000 0.338997 0.500000 Sb\n0.661003 0.661004 0.661004 Sb\n0.000000 0.838997 0.500001 Sb\n0.161003 0.161003 0.161004 Sb\n0.838996 0.500000 0.000000 Sb\n0.338997 0.500000 0.000000 Sb\n0.500000 0.000000 0.838997 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"Sb"
],
"chemical_system": "Cu-Nd-Sb",
"density": 7.872274583978583,
"density_atomic": 0.04269432176259509,
"volume": 468.4463688452874,
"volume_molar": 14.105249858485996,
"formula_full": "Nd6 Cu6 Sb8",
"formula_reduced": "Nd3Cu3Sb4",
"formula_anonymous": "A3B3C4",
"energy_above_hull": 1.1298610250000003,
"spacegroup": 220
}
]
}