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{
"id": "mp-764857",
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"elements": [
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"formula_full": "Li16 Ni16 S24 O96",
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"updated_at": "2021-11-28T01:36:13.367000Z",
"spacegroup": 61
},
{
"id": "mp-600208",
"created_at": "2022-09-04T14:47:35.065901Z",
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"elements": [
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"formula_full": "Zr2 H72 C32 N8 O32",
"formula_reduced": "ZrH36C16(NO4)4",
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"energy": -900.57258791,
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"updated_at": "2021-11-28T01:38:11.767000Z",
"spacegroup": 4
},
{
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{
"id": "mp-558075",
"created_at": "2022-09-04T14:47:40.089348Z",
"structure_string": "K16 U8 Mo16 O80\n1.0\n13.726912 0.000000 0.000000\n0.000000 12.476969 0.000000\n0.000000 1.097649 13.216413\nK U Mo O\n16 8 16 80\ndirect\n0.677294 0.036258 0.191439 K\n0.956510 0.271217 0.181585 K\n0.822706 0.036258 0.691439 K\n0.130154 0.239857 0.718350 K\n0.630154 0.760143 0.781650 K\n0.869846 0.760143 0.281650 K\n0.177294 0.963742 0.308561 K\n0.158507 0.538584 0.213798 K\n0.043490 0.728783 0.818415 K\n0.543490 0.271217 0.681585 K\n0.841493 0.461416 0.786202 K\n0.658507 0.461416 0.286202 K\n0.369846 0.239857 0.218350 K\n0.322706 0.963742 0.808561 K\n0.456510 0.728783 0.318415 K\n0.341493 0.538584 0.713798 K\n0.182686 0.153910 0.031538 U\n0.682686 0.846090 0.468462 U\n0.819428 0.331611 0.511770 U\n0.680572 0.331611 0.011770 U\n0.180572 0.668389 0.488230 U\n0.817314 0.846090 0.968462 U\n0.319428 0.668389 0.988230 U\n0.317314 0.153910 0.531538 U\n0.086160 0.849686 0.064715 Mo\n0.586160 0.150314 0.435285 Mo\n0.096262 0.358269 0.449475 Mo\n0.624335 0.555341 0.576726 Mo\n0.612181 0.056057 0.899729 Mo\n0.124335 0.444659 0.923274 Mo\n0.387819 0.943943 0.100271 Mo\n0.375665 0.444659 0.423274 Mo\n0.403738 0.358269 0.949475 Mo\n0.887819 0.056057 0.399729 Mo\n0.596262 0.641731 0.050525 Mo\n0.903738 0.641731 0.550525 Mo\n0.112181 0.943943 0.600271 Mo\n0.913840 0.150314 0.935285 Mo\n0.875665 0.555341 0.076726 Mo\n0.413840 0.849686 0.564715 Mo\n0.145753 0.848463 0.506656 O\n0.804846 0.464096 0.003814 O\n0.008218 0.682959 0.473222 O\n0.459119 0.800063 0.683679 O\n0.800479 0.299006 0.647496 O\n0.596430 0.684928 0.507005 O\n0.702374 0.706121 0.988949 O\n0.657352 0.031168 0.416851 O\n0.515412 0.490780 0.620183 O\n0.829142 0.822938 0.834389 O\n0.329142 0.177062 0.665611 O\n0.419368 0.323683 0.825363 O\n0.157352 0.968832 0.083149 O\n0.805540 0.874856 0.101653 O\n0.305540 0.125144 0.398347 O\n0.854247 0.151537 0.493344 O\n0.665118 0.248650 0.485486 O\n0.040881 0.800063 0.183679 O\n0.797626 0.706121 0.488949 O\n0.308373 0.418377 0.314204 O\n0.903570 0.684928 0.007005 O\n0.985098 0.955974 0.610583 O\n0.354247 0.848463 0.006656 O\n0.665309 0.364630 0.875811 O\n0.165309 0.635370 0.624189 O\n0.194460 0.125144 0.898347 O\n0.699521 0.299006 0.147496 O\n0.491782 0.682959 0.973222 O\n0.112721 0.502171 0.443024 O\n0.297626 0.293879 0.011051 O\n0.842648 0.031168 0.916851 O\n0.166660 0.078332 0.573279 O\n0.510848 0.880501 0.474573 O\n0.489152 0.119499 0.525427 O\n0.080632 0.323683 0.325363 O\n0.666660 0.921668 0.926721 O\n0.304846 0.535904 0.496186 O\n0.645753 0.151537 0.993344 O\n0.834691 0.364630 0.375811 O\n0.195154 0.535904 0.996186 O\n0.334882 0.751350 0.514514 O\n0.959119 0.199937 0.816321 O\n0.694460 0.874856 0.601653 O\n0.695154 0.464096 0.503814 O\n0.346769 0.892480 0.220947 O\n0.403570 0.315072 0.492995 O\n0.153231 0.892480 0.720947 O\n0.165118 0.751350 0.014514 O\n0.484588 0.509220 0.379817 O\n0.010848 0.119499 0.025427 O\n0.991782 0.317041 0.526778 O\n0.342648 0.968832 0.583149 O\n0.653231 0.107520 0.779053 O\n0.540881 0.199937 0.316321 O\n0.989152 0.880501 0.974573 O\n0.508218 0.317041 0.026778 O\n0.014902 0.044026 0.389417 O\n0.834882 0.248650 0.985486 O\n0.202374 0.293879 0.511051 O\n0.887279 0.497829 0.556976 O\n0.612721 0.497829 0.056976 O\n0.300479 0.700994 0.852504 O\n0.334691 0.635370 0.124189 O\n0.387279 0.502171 0.943024 O\n0.846769 0.107520 0.279053 O\n0.096430 0.315072 0.992995 O\n0.015412 0.509220 0.879817 O\n0.808373 0.581623 0.185796 O\n0.333340 0.078332 0.073279 O\n0.919368 0.676317 0.674637 O\n0.691627 0.581623 0.685796 O\n0.670858 0.822938 0.334389 O\n0.514902 0.955974 0.110583 O\n0.199521 0.700994 0.352504 O\n0.485098 0.044026 0.889417 O\n0.833340 0.921668 0.426721 O\n0.580632 0.676317 0.174637 O\n0.191627 0.418377 0.814204 O\n0.984588 0.490780 0.120183 O\n0.170858 0.177062 0.165611 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"K",
"U",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-U",
"density": 3.920890291074151,
"density_atomic": 0.05301340494665031,
"volume": 2263.5784311677626,
"volume_molar": 11.359656611493532,
"formula_full": "K16 U8 Mo16 O80",
"formula_reduced": "K2U(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -983.57533538,
"energy_per_atom": -8.196461128166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -877.38333538,
"band_gap": 2.2231,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.473000Z",
"spacegroup": 14
}
]
}