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{
"id": "mp-1019513",
"created_at": "2022-09-04T14:39:07.214092Z",
"structure_string": "Al6 P6 O24\n1.0\n4.947163 0.000000 0.000000\n0.000000 8.889131 0.000000\n0.000000 0.032176 11.021192\nAl P O\n6 6 24\ndirect\n0.465104 0.750000 0.500000 Al\n0.534896 0.250000 0.500000 Al\n0.750136 0.513116 0.834047 Al\n0.750136 0.986884 0.165953 Al\n0.249864 0.486884 0.165953 Al\n0.249864 0.013116 0.834047 Al\n0.032822 0.750000 0.000000 P\n0.967178 0.250000 0.000000 P\n0.755000 0.513166 0.333199 P\n0.755000 0.986834 0.666801 P\n0.245000 0.486834 0.666801 P\n0.245000 0.013166 0.333199 P\n0.052088 0.527831 0.294188 O\n0.052088 0.972169 0.705812 O\n0.947912 0.472169 0.705812 O\n0.947912 0.027831 0.294188 O\n0.583373 0.476249 0.219739 O\n0.583373 0.023751 0.780261 O\n0.416627 0.523751 0.780261 O\n0.416627 0.976249 0.219739 O\n0.850715 0.683093 0.900303 O\n0.850715 0.816907 0.099697 O\n0.149285 0.316907 0.099697 O\n0.149285 0.183093 0.900303 O\n0.665738 0.663643 0.388842 O\n0.665738 0.836357 0.611158 O\n0.334262 0.336357 0.611158 O\n0.334262 0.163643 0.388842 O\n0.783649 0.371592 0.944204 O\n0.783649 0.128408 0.055796 O\n0.216351 0.628408 0.055796 O\n0.216351 0.871592 0.944204 O\n0.733433 0.386177 0.427700 O\n0.733433 0.113823 0.572300 O\n0.266567 0.613823 0.572300 O\n0.266567 0.886177 0.427700 O\n",
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"updated_at": "2021-11-28T01:34:42.298000Z",
"spacegroup": 13
},
{
"id": "mp-1221429",
"created_at": "2022-09-04T14:39:07.201553Z",
"structure_string": "Mo1 Pd3\n1.0\n9.166939 -1.397529 0.000000\n9.166939 1.397529 0.000000\n8.953882 0.000000 2.411196\nMo Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.252096 0.252096 0.252096 Pd\n0.500000 0.500000 0.500000 Pd\n0.747904 0.747904 0.747904 Pd\n",
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"elements": [
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"density_atomic": 0.06474590580378184,
"volume": 61.77996817470362,
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"formula_full": "Mo1 Pd3",
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"energy_uncorrected": -26.52319023,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.114000Z",
"spacegroup": 166
},
{
"id": "mp-5165",
"created_at": "2022-09-04T14:39:07.196454Z",
"structure_string": "Th1 Si2 Ru2\n1.0\n-2.112093 2.112093 4.883567\n2.112093 -2.112093 4.883567\n2.112093 2.112093 -4.883567\nTh Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.632058 0.632058 0.000000 Si\n0.367942 0.367942 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ru-Si-Th",
"density": 9.343965546773807,
"density_atomic": 0.05737818259375085,
"volume": 87.14113577631088,
"volume_molar": 10.495523712624319,
"formula_full": "Th1 Si2 Ru2",
"formula_reduced": "Th(SiRu)2",
"formula_anonymous": "AB2C2",
"energy": -41.42154065,
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"updated_at": "2021-11-28T01:34:24.299000Z",
"spacegroup": 139
},
{
"id": "mp-1220568",
"created_at": "2022-09-04T14:39:07.195481Z",
"structure_string": "Nd4 Co2 Ni2 O12\n1.0\n5.619934 0.000000 0.000000\n0.000000 5.428347 0.000000\n0.000000 5.406908 7.684653\nNd Co Ni O\n4 2 2 12\ndirect\n0.555418 0.735961 0.750401 Nd\n0.055418 0.264039 0.749599 Nd\n0.444582 0.264039 0.249599 Nd\n0.944582 0.735961 0.250401 Nd\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.792072 0.254043 0.954163 O\n0.292072 0.745957 0.545837 O\n0.200050 0.324005 0.457532 O\n0.700050 0.675995 0.042468 O\n0.207928 0.745957 0.045837 O\n0.707928 0.254043 0.454163 O\n0.799950 0.675995 0.542468 O\n0.299950 0.324005 0.957532 O\n0.979616 0.838857 0.743250 O\n0.479616 0.161143 0.756750 O\n0.020384 0.161143 0.256750 O\n0.520384 0.838857 0.243250 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Co-Nd-Ni-O",
"density": 7.112991442755275,
"density_atomic": 0.08531137015478298,
"volume": 234.43533920171953,
"volume_molar": 7.059013058955505,
"formula_full": "Nd4 Co2 Ni2 O12",
"formula_reduced": "Nd2CoNiO6",
"formula_anonymous": "ABC2D6",
"energy": -154.68189725,
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"updated_at": "2021-11-28T01:34:35.706000Z",
"spacegroup": 14
},
{
"id": "mp-1201086",
"created_at": "2022-09-04T14:39:07.195084Z",
"structure_string": "Fe4 Se8 O24\n1.0\n10.041153 0.000000 0.000000\n0.000000 6.633905 0.000000\n0.000000 0.083749 8.178440\nFe Se O\n4 8 24\ndirect\n0.506324 0.552026 0.302134 Fe\n0.006324 0.447974 0.197866 Fe\n0.493676 0.447974 0.697866 Fe\n0.993676 0.552026 0.802134 Fe\n0.916505 0.940477 0.220285 Se\n0.416505 0.059523 0.279715 Se\n0.083495 0.059523 0.779715 Se\n0.583495 0.940477 0.720285 Se\n0.710855 0.407889 0.021521 Se\n0.210855 0.592111 0.478479 Se\n0.289145 0.592111 0.978479 Se\n0.789145 0.407889 0.521521 Se\n0.034069 0.753749 0.230138 O\n0.534069 0.246251 0.269862 O\n0.965931 0.246251 0.769862 O\n0.465931 0.753749 0.730138 O\n0.850898 0.978861 0.404152 O\n0.350898 0.021139 0.095848 O\n0.149102 0.021139 0.595848 O\n0.649102 0.978861 0.904152 O\n0.002935 0.147152 0.149747 O\n0.502935 0.852848 0.350253 O\n0.997065 0.852848 0.850253 O\n0.497065 0.147152 0.649747 O\n0.624512 0.598831 0.114406 O\n0.124512 0.401169 0.385594 O\n0.375488 0.401169 0.885594 O\n0.875488 0.598831 0.614406 O\n0.871669 0.521334 0.003334 O\n0.371669 0.478666 0.496666 O\n0.128331 0.478666 0.996666 O\n0.628331 0.521334 0.503334 O\n0.663090 0.437617 0.821743 O\n0.163090 0.562383 0.678257 O\n0.336910 0.562383 0.178257 O\n0.836910 0.437617 0.321743 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "Fe-O-Se",
"density": 3.7767051702827175,
"density_atomic": 0.06608139405713519,
"volume": 544.7826958504195,
"volume_molar": 9.113216883398595,
"formula_full": "Fe4 Se8 O24",
"formula_reduced": "Fe(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -224.59292739,
"energy_per_atom": -6.2386924275,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:42.129000Z",
"spacegroup": 14
},
{
"id": "mp-1225902",
"created_at": "2022-09-04T14:39:07.187544Z",
"structure_string": "Cs1 K1\n1.0\n2.941658 -4.090562 0.000000\n2.941658 4.090562 0.000000\n0.000000 0.000000 7.712267\nCs K\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 K\n",
"nsites": 2,
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"elements": [
"Cs",
"K"
],
"chemical_system": "Cs-K",
"density": 1.5388624628247156,
"density_atomic": 0.010775632812941293,
"volume": 185.6039487164081,
"volume_molar": 55.88665523910154,
"formula_full": "Cs1 K1",
"formula_reduced": "CsK",
"formula_anonymous": "AB",
"energy": -1.92327077,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:25.134000Z",
"spacegroup": 65
},
{
"id": "mp-1222813",
"created_at": "2022-09-04T14:39:07.184300Z",
"structure_string": "Lu3 Ga6 Ni9\n1.0\n4.348478 -7.531784 0.000000\n4.348478 7.531784 0.000000\n0.000000 0.000000 4.065605\nLu Ga Ni\n3 6 9\ndirect\n0.666667 0.333333 0.500000 Lu\n0.333333 0.666667 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.485354 0.485354 0.000000 Ga\n0.514646 0.000000 0.000000 Ga\n0.000000 0.514646 0.000000 Ga\n0.729085 0.729085 0.500000 Ga\n0.270915 0.000000 0.500000 Ga\n0.000000 0.270915 0.500000 Ga\n0.823510 0.195987 0.000000 Ni\n0.804013 0.627523 0.000000 Ni\n0.372477 0.176490 0.000000 Ni\n0.195987 0.823510 0.000000 Ni\n0.627523 0.804013 0.000000 Ni\n0.176490 0.372477 0.000000 Ni\n0.295630 0.295630 0.500000 Ni\n0.704370 0.000000 0.500000 Ni\n0.000000 0.704370 0.500000 Ni\n",
"nsites": 18,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Lu-Ni",
"density": 9.175147014639037,
"density_atomic": 0.06758996067828626,
"volume": 266.3117394856337,
"volume_molar": 8.909815451238535,
"formula_full": "Lu3 Ga6 Ni9",
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"energy": -93.84588209,
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"spacegroup": 189
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{
"id": "mp-758553",
"created_at": "2022-09-04T14:39:07.181637Z",
"structure_string": "Li4 Ti2 Nb3 Fe3 O16\n1.0\n5.997332 -0.010863 0.027892\n-3.008035 5.225783 -0.008261\n0.041842 0.009701 9.888515\nLi Ti Nb Fe O\n4 2 3 3 16\ndirect\n0.331011 0.663588 0.901347 Li\n0.008068 0.003841 0.998839 Li\n0.024293 0.012409 0.484154 Li\n0.671476 0.336115 0.393259 Li\n0.289316 0.639489 0.485766 Ti\n0.658876 0.327954 0.006858 Ti\n0.638111 0.819929 0.221957 Nb\n0.817014 0.656788 0.718664 Nb\n0.805236 0.161033 0.714103 Nb\n0.182109 0.833567 0.213535 Fe\n0.182736 0.349136 0.213160 Fe\n0.365320 0.168889 0.713737 Fe\n0.162377 0.823717 0.594147 O\n0.044258 0.522372 0.347643 O\n0.335277 0.667049 0.094793 O\n0.994984 0.997924 0.297989 O\n0.000929 0.003142 0.810623 O\n0.158867 0.338216 0.593433 O\n0.491390 0.965599 0.352067 O\n0.491202 0.526831 0.352986 O\n0.342012 0.171372 0.092493 O\n0.669620 0.835321 0.597969 O\n0.525455 0.489764 0.844763 O\n0.523619 0.033440 0.850970 O\n0.690307 0.353770 0.587789 O\n0.813904 0.653830 0.093569 O\n0.967328 0.484358 0.836621 O\n0.814905 0.160855 0.094603 O\n",
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"volume_molar": 6.6584225964973545,
"formula_full": "Li4 Ti2 Nb3 Fe3 O16",
"formula_reduced": "Li4Ti2Nb3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -231.37034793,
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"spacegroup": 1
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{
"id": "mp-560244",
"created_at": "2022-09-04T14:39:07.180758Z",
"structure_string": "Cs2 Zn2 B2 P4 O16\n1.0\n7.412160 -0.011635 -1.700066\n-2.936578 6.449624 -3.752257\n0.004282 0.020093 8.135997\nCs Zn B P O\n2 2 2 4 16\ndirect\n0.264466 0.647311 0.405071 Cs\n0.735534 0.352689 0.594929 Cs\n0.202905 0.293128 0.742839 Zn\n0.797095 0.706872 0.257161 Zn\n0.702295 0.933859 0.931360 B\n0.297705 0.066141 0.068640 B\n0.557608 0.228611 0.937619 P\n0.960241 0.903020 0.728868 P\n0.039759 0.096980 0.271132 P\n0.442392 0.771389 0.062381 P\n0.399374 0.969410 0.149182 O\n0.095361 0.275260 0.488026 O\n0.452291 0.238513 0.086267 O\n0.750012 0.424300 0.053854 O\n0.600626 0.030590 0.850818 O\n0.581485 0.797540 0.250392 O\n0.986616 0.111723 0.759241 O\n0.013384 0.888277 0.240759 O\n0.904639 0.724740 0.511974 O\n0.207701 0.171228 0.205527 O\n0.547709 0.761487 0.913733 O\n0.418515 0.202460 0.749608 O\n0.154670 0.910890 0.858096 O\n0.249988 0.575700 0.946146 O\n0.792299 0.828772 0.794473 O\n0.845330 0.089110 0.141904 O\n",
"nsites": 26,
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"elements": [
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"density": 3.403754700041394,
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"volume": 389.3748843362254,
"volume_molar": 9.018732161082573,
"formula_full": "Cs2 Zn2 B2 P4 O16",
"formula_reduced": "CsZnB(PO4)2",
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},
{
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},
{
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{
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}
]
}