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{
"id": "mp-1226632",
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"structure_string": "Cr24 P11 C1\n1.0\n0.000000 0.000000 -3.177376\n-3.098717 -5.367135 0.000000\n-18.588547 10.732102 0.000000\nCr P C\n24 11 1\ndirect\n0.500000 0.099675 0.250000 Cr\n0.500000 0.598315 0.500105 Cr\n0.500000 0.113478 0.750000 Cr\n0.500000 0.598315 0.999895 Cr\n0.500000 0.200270 0.099764 Cr\n0.500000 0.700406 0.350131 Cr\n0.500000 0.207904 0.603448 Cr\n0.500000 0.683611 0.843041 Cr\n0.500000 0.700406 0.149869 Cr\n0.500000 0.200270 0.400236 Cr\n0.500000 0.683611 0.656959 Cr\n0.500000 0.207904 0.896552 Cr\n0.000000 0.258769 0.998648 Cr\n0.000000 0.758356 0.250000 Cr\n0.000000 0.258769 0.501352 Cr\n0.000000 0.736690 0.750000 Cr\n0.000000 0.370646 0.185309 Cr\n0.000000 0.871188 0.435967 Cr\n0.000000 0.383026 0.692677 Cr\n0.000000 0.869926 0.932673 Cr\n0.000000 0.871188 0.064033 Cr\n0.000000 0.370646 0.314691 Cr\n0.000000 0.869926 0.567327 Cr\n0.000000 0.383026 0.807323 Cr\n0.000000 0.999707 0.166635 P\n0.000000 0.499486 0.416863 P\n0.000000 0.999628 0.668744 P\n0.000000 0.502028 0.914515 P\n0.000000 0.499486 0.083137 P\n0.000000 0.999707 0.333365 P\n0.000000 0.502028 0.585485 P\n0.000000 0.999628 0.831256 P\n0.500000 0.998687 0.998236 P\n0.500000 0.500062 0.250000 P\n0.500000 0.998687 0.501764 P\n0.500000 0.504145 0.750000 C\n",
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{
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{
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{
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"structure_string": "Eu2 Zn4 Sn4\n1.0\n4.584745 0.000000 0.000000\n0.000000 4.636706 0.000000\n0.000000 0.146945 11.328763\nEu Zn Sn\n2 4 4\ndirect\n0.750000 0.259354 0.245915 Eu\n0.250000 0.740646 0.754085 Eu\n0.250000 0.739456 0.360669 Zn\n0.750000 0.720286 0.999217 Zn\n0.750000 0.260544 0.639331 Zn\n0.250000 0.279714 0.000783 Zn\n0.250000 0.778961 0.132385 Sn\n0.750000 0.221039 0.867615 Sn\n0.750000 0.757702 0.500510 Sn\n0.250000 0.242298 0.499490 Sn\n",
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{
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"structure_string": "Li5 V3 Ni2 O10\n1.0\n5.069705 0.000000 0.000000\n-0.958664 5.113091 0.000000\n-1.737711 -2.679189 7.253813\nLi V Ni O\n5 3 2 10\ndirect\n0.764385 0.506631 0.423970 Li\n0.611112 0.516149 0.769695 Li\n0.000000 0.000000 0.500000 Li\n0.388888 0.483851 0.230305 Li\n0.235615 0.493369 0.576030 Li\n0.000000 0.500000 0.000000 V\n0.798631 0.012587 0.881594 V\n0.201369 0.987413 0.118406 V\n0.403669 0.995737 0.682959 Ni\n0.596331 0.004263 0.317041 Ni\n0.175469 0.237039 0.872681 O\n0.392616 0.777312 0.956874 O\n0.593902 0.757280 0.550459 O\n0.019185 0.242713 0.224044 O\n0.804704 0.235134 0.672900 O\n0.195296 0.764866 0.327100 O\n0.980815 0.757287 0.775956 O\n0.406098 0.242720 0.449541 O\n0.607384 0.222688 0.043126 O\n0.824531 0.762961 0.127319 O\n",
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{
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"structure_string": "Re1 C1\n1.0\n0.000000 2.324745 2.324745\n2.324745 0.000000 2.324745\n2.324745 2.324745 0.000000\nRe C\n1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 C\n",
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{
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{
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"structure_string": "Cr8 P6 O24\n1.0\n7.023686 -0.041014 -2.941064\n-1.710499 7.583686 -2.630328\n-0.001471 0.009236 9.679323\nCr P O\n8 6 24\ndirect\n0.027396 0.803575 0.475304 Cr\n0.972604 0.196425 0.524696 Cr\n0.261091 0.908556 0.905773 Cr\n0.738909 0.091443 0.094227 Cr\n0.266303 0.538969 0.918555 Cr\n0.733697 0.461031 0.081445 Cr\n0.295299 0.610328 0.294794 Cr\n0.704701 0.389672 0.705206 Cr\n0.030363 0.259601 0.950775 P\n0.969637 0.740399 0.049225 P\n0.312664 0.558827 0.616366 P\n0.687336 0.441173 0.383634 P\n0.396684 0.156506 0.748077 P\n0.603316 0.843494 0.251923 P\n0.118273 0.738544 0.973782 O\n0.881727 0.261456 0.026218 O\n0.112995 0.098379 0.939494 O\n0.887005 0.901621 0.060506 O\n0.300391 0.666864 0.777183 O\n0.699609 0.333136 0.222817 O\n0.160344 0.385246 0.528739 O\n0.839656 0.614754 0.471261 O\n0.189120 0.065542 0.603464 O\n0.810880 0.934458 0.396536 O\n0.061314 0.719731 0.217523 O\n0.938686 0.280269 0.782477 O\n0.260889 0.673213 0.506394 O\n0.739111 0.326787 0.493606 O\n0.400991 0.341818 0.857778 O\n0.599009 0.658182 0.142222 O\n0.448473 0.036715 0.846559 O\n0.551527 0.963285 0.153441 O\n0.193688 0.437116 0.063045 O\n0.806312 0.562884 0.936955 O\n0.521439 0.536669 0.652346 O\n0.478561 0.463331 0.347654 O\n0.546759 0.178394 0.679545 O\n0.453241 0.821607 0.320455 O\n",
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{
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"structure_string": "Eu1 Au5\n1.0\n2.846356 -4.930033 0.000000\n2.846356 4.930033 0.000000\n0.000000 0.000000 4.722859\nEu Au\n1 5\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Au\n0.666667 0.333333 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.333333 0.666667 0.000000 Au\n0.500000 0.000000 0.500000 Au\n",
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"is_magnetic": true,
"total_magnetization": 7.0477859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.269000Z",
"spacegroup": 191
},
{
"id": "mp-1277185",
"created_at": "2022-09-04T14:41:24.402298Z",
"structure_string": "Al4 V8 O16\n1.0\n1.705363 4.865800 2.871233\n-5.130890 -0.015701 8.995908\n5.157432 0.026894 2.874429\nAl V O\n4 8 16\ndirect\n0.627650 0.308465 0.936647 Al\n0.625743 0.808727 0.434940 Al\n0.377065 0.188485 0.564978 Al\n0.373451 0.689713 0.062523 Al\n0.500363 0.498679 0.497204 V\n0.998613 0.498753 0.998904 V\n0.997265 0.751379 0.747969 V\n0.001164 0.999729 0.001025 V\n0.999942 0.497285 0.497011 V\n0.501074 0.999642 0.001666 V\n0.001787 0.999473 0.500936 V\n0.998141 0.258008 0.256808 V\n0.251570 0.126501 0.377009 O\n0.241897 0.631295 0.872817 O\n0.749129 0.373195 0.122386 O\n0.752591 0.870116 0.624367 O\n0.747058 0.371332 0.629783 O\n0.749735 0.872420 0.124720 O\n0.253243 0.371137 0.624805 O\n0.253077 0.874912 0.126109 O\n0.752947 0.128961 0.378092 O\n0.745618 0.629694 0.873503 O\n0.749100 0.123537 0.874683 O\n0.746524 0.626747 0.372667 O\n0.250323 0.128553 0.881971 O\n0.244318 0.629813 0.374709 O\n0.257955 0.371526 0.118643 O\n0.252657 0.871924 0.623124 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 4.315205040225693,
"density_atomic": 0.09431991499567836,
"volume": 296.86201478534974,
"volume_molar": 6.384802997623491,
"formula_full": "Al4 V8 O16",
"formula_reduced": "AlV2O4",
"formula_anonymous": "AB2C4",
"energy": -243.62341772,
"energy_per_atom": -8.700836347142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.03141772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4096141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.557000Z",
"spacegroup": 160
}
]
}