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{
"id": "mp-560230",
"created_at": "2022-09-04T14:43:24.914655Z",
"structure_string": "Ce2 Ag12 N18 O54\n1.0\n6.914920 -8.341545 0.000000\n6.914920 8.341545 0.000000\n-3.147578 0.000000 10.367751\nCe Ag N O\n2 12 18 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.250000 0.867280 0.632720 Ag\n0.458216 0.250000 0.041784 Ag\n0.867280 0.632720 0.250000 Ag\n0.750000 0.132720 0.367280 Ag\n0.750000 0.958216 0.541784 Ag\n0.041784 0.458216 0.250000 Ag\n0.250000 0.041784 0.458216 Ag\n0.367280 0.750000 0.132720 Ag\n0.958216 0.541784 0.750000 Ag\n0.632720 0.250000 0.867280 Ag\n0.541784 0.750000 0.958216 Ag\n0.132720 0.367280 0.750000 Ag\n0.506799 0.213134 0.431457 N\n0.316178 0.183822 0.750000 N\n0.568543 0.493201 0.786866 N\n0.286866 0.993201 0.068543 N\n0.183822 0.750000 0.316178 N\n0.931457 0.713134 0.006799 N\n0.786866 0.568543 0.493200 N\n0.816178 0.250000 0.683822 N\n0.250000 0.683822 0.816178 N\n0.713134 0.006800 0.931457 N\n0.431457 0.506799 0.213134 N\n0.993201 0.068543 0.286866 N\n0.683822 0.816178 0.250000 N\n0.493201 0.786866 0.568543 N\n0.068543 0.286866 0.993201 N\n0.006799 0.931457 0.713134 N\n0.213134 0.431457 0.506800 N\n0.750000 0.316178 0.183822 N\n0.247244 0.447186 0.402107 O\n0.447186 0.402107 0.247244 O\n0.404240 0.511207 0.097656 O\n0.052814 0.252756 0.097893 O\n0.276102 0.847411 0.329850 O\n0.170150 0.652589 0.223898 O\n0.488793 0.902344 0.595760 O\n0.511207 0.097656 0.404240 O\n0.723898 0.152589 0.670150 O\n0.988793 0.095760 0.402344 O\n0.196296 0.894025 0.054823 O\n0.776102 0.829850 0.347411 O\n0.347411 0.776102 0.829850 O\n0.095760 0.402344 0.988793 O\n0.894025 0.054823 0.196296 O\n0.670150 0.723898 0.152589 O\n0.947186 0.747244 0.902107 O\n0.303704 0.445177 0.605975 O\n0.394025 0.696296 0.554823 O\n0.402107 0.247244 0.447186 O\n0.097893 0.052814 0.252756 O\n0.402344 0.988793 0.095760 O\n0.902107 0.947186 0.747244 O\n0.847411 0.329850 0.276102 O\n0.747244 0.902107 0.947186 O\n0.803704 0.105975 0.945177 O\n0.097656 0.404240 0.511207 O\n0.902344 0.595760 0.488793 O\n0.252756 0.097893 0.052814 O\n0.904240 0.597656 0.011207 O\n0.750000 0.391758 0.108242 O\n0.597893 0.752756 0.552814 O\n0.752756 0.552814 0.597893 O\n0.945177 0.803704 0.105975 O\n0.696296 0.554823 0.394025 O\n0.152589 0.670150 0.723898 O\n0.652589 0.223898 0.170150 O\n0.011207 0.904240 0.597656 O\n0.595760 0.488793 0.902344 O\n0.605975 0.303704 0.445177 O\n0.552814 0.597893 0.752756 O\n0.105975 0.945177 0.803704 O\n0.829850 0.347411 0.776102 O\n0.054823 0.196296 0.894025 O\n0.608242 0.891758 0.250000 O\n0.391758 0.108242 0.750000 O\n0.250000 0.608242 0.891758 O\n0.329850 0.276102 0.847411 O\n0.597656 0.011207 0.904240 O\n0.554823 0.394025 0.696296 O\n0.445177 0.605975 0.303704 O\n0.108242 0.750000 0.391758 O\n0.223898 0.170150 0.652589 O\n0.891758 0.250000 0.608242 O\n",
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"volume": 1196.0469034666874,
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"formula_full": "Ce2 Ag12 N18 O54",
"formula_reduced": "CeAg6(NO3)9",
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"energy": -542.8787075399999,
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"updated_at": "2021-11-28T01:36:15.379000Z",
"spacegroup": 167
},
{
"id": "mp-640470",
"created_at": "2022-09-04T14:43:35.251355Z",
"structure_string": "Pu4 In2 Pt4\n1.0\n7.915305 0.000000 0.000000\n0.000000 7.915305 0.000000\n0.000000 0.000000 3.760671\nPu In Pt\n4 2 4\ndirect\n0.668079 0.168079 0.500000 Pu\n0.168079 0.331921 0.500000 Pu\n0.331921 0.831921 0.500000 Pu\n0.831921 0.668079 0.500000 Pu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.866332 0.366332 0.000000 Pt\n0.633668 0.866332 0.000000 Pt\n0.133668 0.633668 0.000000 Pt\n0.366332 0.133668 0.000000 Pt\n",
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"volume": 235.61375972150006,
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"formula_full": "Pu4 In2 Pt4",
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"formula_anonymous": "AB2C2",
"energy": -94.26264739,
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"updated_at": "2021-11-28T01:36:22.447000Z",
"spacegroup": 127
},
{
"id": "mp-676143",
"created_at": "2022-09-04T14:43:35.274137Z",
"structure_string": "Ce5 Ag1 Se8\n1.0\n-4.423953 4.423953 4.511988\n4.423953 -4.423953 4.511988\n4.423953 4.423953 -4.511988\nCe Ag Se\n5 1 8\ndirect\n0.012120 0.632804 0.880126 Ce\n0.868006 0.987880 0.620684 Ce\n0.752678 0.131994 0.119874 Ce\n0.500000 0.500000 0.000000 Ce\n0.367196 0.247322 0.379316 Ce\n0.250000 0.750000 0.500000 Ag\n0.136374 0.384998 0.111655 Se\n0.643329 0.245681 0.760299 Se\n0.975282 0.863626 0.248624 Se\n0.754319 0.514618 0.397649 Se\n0.485382 0.883030 0.239701 Se\n0.615002 0.726658 0.751376 Se\n0.273342 0.024718 0.888345 Se\n0.116970 0.356671 0.602351 Se\n",
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"elements": [
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"Ag",
"Se"
],
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"density": 6.770197156803499,
"density_atomic": 0.039635021640043504,
"volume": 353.222968493493,
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"formula_full": "Ce5 Ag1 Se8",
"formula_reduced": "Ce5AgSe8",
"formula_anonymous": "AB5C8",
"energy": -87.08179084,
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"updated_at": "2021-11-28T01:36:15.339000Z",
"spacegroup": 82
},
{
"id": "mp-1042787",
"created_at": "2022-09-04T14:43:34.490844Z",
"structure_string": "Zn4 Cr4 As8 O28\n1.0\n8.656192 0.000000 0.000000\n0.000000 7.359772 0.000000\n0.000000 3.807835 9.023110\nZn Cr As O\n4 4 8 28\ndirect\n0.070257 0.730079 0.896260 Zn\n0.570257 0.269921 0.603740 Zn\n0.929743 0.269921 0.103740 Zn\n0.429743 0.730079 0.396260 Zn\n0.943849 0.200504 0.667130 Cr\n0.443849 0.799496 0.832870 Cr\n0.056151 0.799496 0.332870 Cr\n0.556151 0.200504 0.167130 Cr\n0.774360 0.564609 0.749400 As\n0.274360 0.435391 0.750600 As\n0.225640 0.435391 0.250600 As\n0.725640 0.564609 0.249400 As\n0.727979 0.969163 0.962920 As\n0.227979 0.030837 0.537080 As\n0.272021 0.030837 0.037080 As\n0.772021 0.969163 0.462920 As\n0.734501 0.135381 0.047041 O\n0.234501 0.864619 0.452959 O\n0.265499 0.864619 0.952959 O\n0.765499 0.135381 0.547041 O\n0.596845 0.642945 0.765725 O\n0.096845 0.357055 0.734275 O\n0.403155 0.357055 0.234275 O\n0.903155 0.642945 0.265725 O\n0.899257 0.533838 0.893009 O\n0.399257 0.466162 0.606991 O\n0.100743 0.466162 0.106991 O\n0.600743 0.533838 0.393009 O\n0.861110 0.746106 0.587593 O\n0.361110 0.253894 0.912407 O\n0.138890 0.253894 0.412407 O\n0.638890 0.746106 0.087593 O\n0.912822 0.022501 0.329687 O\n0.412822 0.977499 0.170313 O\n0.087178 0.977499 0.670313 O\n0.587178 0.022501 0.829687 O\n0.735928 0.363754 0.201174 O\n0.235928 0.636246 0.298826 O\n0.264072 0.636246 0.798826 O\n0.764072 0.363754 0.701174 O\n0.596805 0.936523 0.399828 O\n0.096805 0.063477 0.100172 O\n0.403195 0.063477 0.600172 O\n0.903195 0.936523 0.899828 O\n",
"nsites": 44,
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"elements": [
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"Cr",
"As",
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],
"chemical_system": "As-Cr-O-Zn",
"density": 4.382081280684388,
"density_atomic": 0.0765429477570734,
"volume": 574.8406781986512,
"volume_molar": 7.8676624515594105,
"formula_full": "Zn4 Cr4 As8 O28",
"formula_reduced": "ZnCrAs2O7",
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"energy": -297.57845473,
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"spacegroup": 14
},
{
"id": "mp-7096",
"created_at": "2022-09-04T14:43:35.759217Z",
"structure_string": "Fe3 S4\n1.0\n11.281404 -1.662253 0.000000\n11.281404 1.662253 0.000000\n11.036480 0.000000 2.868670\nFe S\n3 4\ndirect\n0.577283 0.577283 0.577283 Fe\n0.422717 0.422717 0.422717 Fe\n0.500000 0.500000 0.500000 Fe\n0.869048 0.869048 0.869048 S\n0.130952 0.130952 0.130952 S\n0.721505 0.721505 0.721505 S\n0.278495 0.278495 0.278495 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 4.565297262223808,
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"volume": 107.58974169530593,
"volume_molar": 9.256008126016763,
"formula_full": "Fe3 S4",
"formula_reduced": "Fe3S4",
"formula_anonymous": "A3B4",
"energy": -46.03275381,
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"updated_at": "2021-11-28T01:36:14.103000Z",
"spacegroup": 166
},
{
"id": "mp-1223369",
"created_at": "2022-09-04T14:43:34.635254Z",
"structure_string": "La4 Cr2 Fe2 O12\n1.0\n-0.000002 -5.601910 0.000008\n-5.604499 -0.000002 -0.000521\n-0.000800 0.000011 -7.912379\nLa Cr Fe O\n4 2 2 12\ndirect\n0.471441 0.492184 0.750033 La\n0.971425 0.007814 0.749959 La\n0.528574 0.507829 0.249984 La\n0.028575 0.992194 0.250046 La\n0.500010 0.999989 0.500012 Cr\n0.999967 0.499996 0.999992 Cr\n0.499999 0.999993 0.999998 Fe\n0.000004 0.500008 0.500002 Fe\n0.015694 0.581762 0.750388 O\n0.515690 0.918237 0.749606 O\n0.984310 0.418240 0.249610 O\n0.484311 0.081766 0.250387 O\n0.218526 0.219414 0.955795 O\n0.718521 0.280587 0.544196 O\n0.780866 0.781012 0.455912 O\n0.280865 0.718985 0.044090 O\n0.781476 0.780577 0.044203 O\n0.281480 0.719414 0.455792 O\n0.219131 0.218982 0.544081 O\n0.719133 0.281018 0.955911 O\n",
"nsites": 20,
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"volume": 248.41624954364548,
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"formula_full": "La4 Cr2 Fe2 O12",
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"formula_anonymous": "ABC2D6",
"energy": -175.76288628999998,
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"updated_at": "2021-11-28T01:36:14.566000Z",
"spacegroup": 14
},
{
"id": "mp-673697",
"created_at": "2022-09-04T14:43:24.528075Z",
"structure_string": "Li9 Mn20 O40\n1.0\n-6.462496 6.462496 4.090999\n6.462496 -6.462496 4.090999\n6.462496 6.462496 -4.090999\nLi Mn O\n9 20 40\ndirect\n0.401086 0.798882 0.199707 Li\n0.798621 0.598914 0.397796 Li\n0.201118 0.400825 0.602204 Li\n0.951441 0.651236 0.096562 Li\n0.599175 0.201379 0.800293 Li\n0.348764 0.445326 0.300204 Li\n0.750000 0.250000 0.500000 Li\n0.145121 0.048559 0.699796 Li\n0.554674 0.854879 0.903438 Li\n0.472487 0.322182 0.048390 Mn\n0.677818 0.726208 0.150305 Mn\n0.875595 0.122607 0.247114 Mn\n0.675428 0.224525 0.147789 Mn\n0.975018 0.322812 0.046946 Mn\n0.073964 0.522698 0.347541 Mn\n0.273577 0.926036 0.448734 Mn\n0.071928 0.024982 0.347794 Mn\n0.371519 0.124405 0.247012 Mn\n0.472361 0.324572 0.549097 Mn\n0.677188 0.724134 0.652206 Mn\n0.775475 0.923264 0.450903 Mn\n0.477302 0.824843 0.551266 Mn\n0.877393 0.124507 0.752988 Mn\n0.076736 0.527639 0.852211 Mn\n0.175157 0.726423 0.652459 Mn\n0.875493 0.628481 0.752886 Mn\n0.275866 0.928072 0.953054 Mn\n0.273792 0.424097 0.951610 Mn\n0.575903 0.527513 0.849695 Mn\n0.429099 0.992306 0.142333 O\n0.252325 0.082450 0.054434 O\n0.606943 0.350367 0.232596 O\n0.432720 0.476772 0.133085 O\n0.827325 0.792224 0.342739 O\n0.649633 0.882229 0.256577 O\n0.917550 0.971984 0.169876 O\n0.007694 0.150027 0.436793 O\n0.743587 0.098052 0.063787 O\n0.832724 0.276488 0.331845 O\n0.100729 0.365540 0.242133 O\n0.922035 0.455739 0.153257 O\n0.226937 0.590212 0.541823 O\n0.048389 0.685114 0.458177 O\n0.314886 0.773063 0.363275 O\n0.409788 0.951611 0.636725 O\n0.141404 0.899271 0.264812 O\n0.231222 0.077965 0.533704 O\n0.499121 0.167276 0.443764 O\n0.320201 0.256413 0.354465 O\n0.625652 0.393057 0.743423 O\n0.449485 0.484586 0.657261 O\n0.713234 0.570901 0.563207 O\n0.802108 0.747675 0.830124 O\n0.544261 0.697518 0.466296 O\n0.634460 0.876592 0.735188 O\n0.901948 0.965736 0.645535 O\n0.723512 0.055357 0.556236 O\n0.028016 0.197892 0.945566 O\n0.117771 0.374348 0.767404 O\n0.849973 0.286766 0.857667 O\n0.207776 0.550515 0.035101 O\n0.944643 0.500879 0.668155 O\n0.034264 0.679799 0.936213 O\n0.302482 0.768778 0.846743 O\n0.123408 0.858596 0.757867 O\n0.515414 0.172675 0.964899 O\n0.343687 0.299635 0.866915 O\n0.700365 0.567280 0.044052 O\n0.523228 0.656313 0.955948 O\n",
"nsites": 69,
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"elements": [
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],
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"density": 4.376455521890623,
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"volume": 683.4235488010436,
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"formula_full": "Li9 Mn20 O40",
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"energy": -533.96575459,
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},
{
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