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{
"id": "jvasp-42315",
"created_at": "2022-09-04T14:37:28.592791Z",
"updated_at": "2022-09-04T14:37:28.592821Z",
"structure_string": "Ce4 Cr4 O12\n1.0\n0.000100 5.375310 -0.004242\n7.675126 0.000144 0.000022\n-0.000016 -0.004429 -5.635053\nCe Cr O\n4 4 12\ndirect\n0.016427 0.500003 0.068979 Ce\n0.516431 0.000005 0.431011 Ce\n0.483567 0.499995 0.568977 Ce\n0.983572 -0.000003 0.931009 Ce\n0.499999 0.750000 0.999994 Cr\n0.499999 0.250000 0.999994 Cr\n0.999999 0.750000 0.499994 Cr\n0.999999 0.250000 0.499994 Cr\n0.194948 0.700841 0.800118 O\n0.694945 0.200836 0.699871 O\n0.694942 0.799164 0.699879 O\n0.095933 -0.000006 0.521894 O\n0.904065 0.500006 0.478094 O\n0.805058 0.200841 0.199878 O\n0.305053 0.299164 0.300117 O\n0.805050 0.799160 0.199871 O\n0.194940 0.299159 0.800110 O\n0.404064 0.000006 0.021905 O\n0.305055 0.700837 0.300110 O\n0.595934 0.499994 0.978083 O\n",
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"elements": [
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"formula_full": "Ce4 Cr4 O12",
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{
"id": "jvasp-10642",
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"updated_at": "2022-09-04T14:37:28.595853Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.842906 -0.035870 -0.025364\n2.890389 5.006300 -0.000000\n2.890389 1.668767 4.719985\nMg Fe O\n2 4 8\ndirect\n0.992642 0.002453 0.002454 Mg\n0.119792 0.626737 0.626736 Mg\n0.262991 0.245670 0.245670 Fe\n0.626978 0.125221 0.623901 Fe\n0.626978 0.623901 0.125221 Fe\n0.626978 0.623901 0.623901 Fe\n0.399591 0.378385 0.378385 O\n0.399591 0.378386 0.843638 O\n0.399591 0.843639 0.378385 O\n0.848139 0.383954 0.383954 O\n0.413973 0.862009 0.862008 O\n0.844253 0.412399 0.871674 O\n0.844253 0.871674 0.412399 O\n0.844253 0.871675 0.871674 O\n",
"nsites": 14,
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"density_atomic": 0.10086460569084231,
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"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 160
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{
"id": "jvasp-17817",
"created_at": "2022-09-04T14:37:28.597208Z",
"updated_at": "2022-09-04T14:37:28.597230Z",
"structure_string": "Li1 Si3 Pd1\n1.0\n3.226915 -0.000000 -1.181126\n-0.432320 3.197824 -1.181126\n0.779840 0.892363 7.129209\nLi Si Pd\n1 3 1\ndirect\n0.603763 0.603762 0.207524 Li\n0.760782 0.260780 0.521561 Si\n0.260781 0.760780 0.521561 Si\n0.413150 0.413149 0.826299 Si\n0.982528 0.982524 0.965051 Pd\n",
"nsites": 5,
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"elements": [
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"Si",
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],
"chemical_system": "Li-Pd-Si",
"density": 4.0830435759573,
"density_atomic": 0.062212767472834954,
"volume": 80.3693550874945,
"volume_molar": 9.679911382546278,
"formula_full": "Li1 Si3 Pd1",
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"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-9231",
"created_at": "2022-09-04T14:37:28.603156Z",
"updated_at": "2022-09-04T14:37:28.603181Z",
"structure_string": "Ta4 Zn2 O12\n1.0\n5.193872 0.001495 0.000073\n-0.001586 5.672721 0.001766\n0.000004 -0.000107 7.543069\nTa Zn O\n4 2 12\ndirect\n0.490498 0.000008 0.993939 Ta\n0.990502 0.499997 0.006074 Ta\n0.990486 0.499959 0.493939 Ta\n0.490490 0.000049 0.506073 Ta\n0.458961 0.500186 0.750004 Zn\n0.958960 -0.000178 0.250007 Zn\n0.339259 0.000040 0.250005 O\n0.839257 0.499973 0.750008 O\n0.275952 0.271866 0.934008 O\n0.775951 0.228139 0.066005 O\n0.275645 0.728405 0.566018 O\n0.275132 0.728890 0.934006 O\n0.775134 0.771116 0.066006 O\n0.607549 -0.000060 0.750003 O\n0.775415 0.228629 0.434014 O\n0.275416 0.271378 0.565997 O\n0.775648 0.771603 0.433994 O\n0.107549 0.500065 0.250006 O\n",
"nsites": 18,
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"elements": [
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"Zn",
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],
"chemical_system": "O-Ta-Zn",
"density": 7.81987852081095,
"density_atomic": 0.0809919249466759,
"volume": 222.244378212408,
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"formula_full": "Ta4 Zn2 O12",
"formula_reduced": "Ta2ZnO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 44
},
{
"id": "jvasp-51049",
"created_at": "2022-09-04T14:37:28.626447Z",
"updated_at": "2022-09-04T14:37:28.626474Z",
"structure_string": "Na4 C8 N12\n1.0\n0.000000 3.495988 -0.042338\n15.186007 0.000000 0.000000\n0.000000 -3.076513 -6.243702\nNa C N\n4 8 12\ndirect\n0.371464 0.912400 0.634787 Na\n0.628538 0.087600 0.365213 Na\n0.628538 0.412400 0.865213 Na\n0.371463 0.587600 0.134787 Na\n0.898645 0.582297 0.653119 C\n0.228929 0.272339 0.458717 C\n0.771073 0.772339 0.041284 C\n0.771073 0.727661 0.541283 C\n0.101356 0.417703 0.346881 C\n0.228929 0.227661 0.958716 C\n0.101356 0.082297 0.846880 C\n0.898645 0.917703 0.153120 C\n0.711519 0.856626 0.015404 N\n0.951973 0.020980 0.735159 N\n0.202210 0.305047 0.954790 N\n0.711519 0.643374 0.515404 N\n0.797792 0.805047 0.545210 N\n0.048028 0.979020 0.264841 N\n0.202210 0.194953 0.454790 N\n0.797791 0.694954 0.045210 N\n0.288483 0.356626 0.484596 N\n0.288483 0.143374 0.984596 N\n0.951973 0.479020 0.235159 N\n0.048028 0.520980 0.764841 N\n",
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"elements": [
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"C",
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],
"chemical_system": "C-N-Na",
"density": 1.7734220312099922,
"density_atomic": 0.07197334502062304,
"volume": 333.45678171721914,
"volume_molar": 8.367181986990367,
"formula_full": "Na4 C8 N12",
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"spacegroup": 14
},
{
"id": "jvasp-10647",
"created_at": "2022-09-04T14:37:28.635830Z",
"updated_at": "2022-09-04T14:37:28.635859Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n5.938961 -0.003700 -0.002616\n2.966277 5.137741 -0.000000\n2.966277 1.712580 4.843909\nZn Cr O\n2 4 8\ndirect\n0.990024 0.003326 0.003325 Zn\n0.125186 0.624938 0.624938 Zn\n0.257925 0.247358 0.247358 Cr\n0.626765 0.121677 0.625778 Cr\n0.626766 0.625779 0.121676 Cr\n0.626766 0.625778 0.625778 Cr\n0.397139 0.372284 0.372284 O\n0.397139 0.372284 0.858292 O\n0.397140 0.858292 0.372284 O\n0.848906 0.383698 0.383697 O\n0.408147 0.863951 0.863951 O\n0.849370 0.408916 0.870857 O\n0.849370 0.870857 0.408916 O\n0.849370 0.870857 0.870857 O\n",
"nsites": 14,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-Zn",
"density": 5.241611268468488,
"density_atomic": 0.09467060077078149,
"volume": 147.8811783807848,
"volume_molar": 6.36115194259825,
"formula_full": "Zn2 Cr4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-9546",
"created_at": "2022-09-04T14:37:28.639999Z",
"updated_at": "2022-09-04T14:37:28.640033Z",
"structure_string": "Mg2 V2 F8\n1.0\n5.061682 -0.015570 -0.001811\n-0.110661 5.471297 0.010203\n-1.794664 -1.946089 5.073571\nMg V F\n2 2 8\ndirect\n0.742302 0.675957 0.483088 Mg\n0.250396 0.323000 0.511920 Mg\n0.496348 0.999484 0.997503 V\n0.996350 0.499488 0.997505 V\n0.150021 0.668072 0.745769 F\n0.288887 0.019015 0.251181 F\n0.842678 0.330894 0.249242 F\n0.338164 0.547629 0.315509 F\n0.703818 0.979944 0.743829 F\n0.217819 0.215338 0.801068 F\n0.654531 0.451335 0.679497 F\n0.774880 0.783634 0.193946 F\n",
"nsites": 12,
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"V",
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"volume": 140.5811758398474,
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"formula_full": "Mg2 V2 F8",
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"formula_anonymous": "ABC4",
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"spacegroup": 2
},
{
"id": "jvasp-36252",
"created_at": "2022-09-04T14:37:28.641070Z",
"updated_at": "2022-09-04T14:37:28.641101Z",
"structure_string": "Nd1 Bi1 Pd1\n1.0\n3.428090 3.428090 0.000000\n3.428090 -0.000000 -3.428090\n-0.000000 3.428090 -3.428090\nNd Bi Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Bi\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 3,
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],
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"density": 9.472890991672243,
"density_atomic": 0.037233564381158366,
"volume": 80.57246330996226,
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"formula_full": "Nd1 Bi1 Pd1",
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"spacegroup": 216
},
{
"id": "jvasp-50104",
"created_at": "2022-09-04T14:37:28.643675Z",
"updated_at": "2022-09-04T14:37:28.643689Z",
"structure_string": "Dy2 Cl2 O2\n1.0\n3.896653 0.000000 0.000000\n0.000000 3.896653 0.000000\n0.000000 -0.000000 6.627583\nDy Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.170225 Dy\n0.500000 0.000000 0.829774 Dy\n0.000000 0.500000 0.627339 Cl\n0.500000 0.000000 0.372660 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 100.63258801654764,
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"formula_full": "Dy2 Cl2 O2",
"formula_reduced": "DyClO",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-9541",
"created_at": "2022-09-04T14:37:28.648013Z",
"updated_at": "2022-09-04T14:37:28.648043Z",
"structure_string": "Y2 Fe2 O6\n1.0\n1.802395 -3.121840 0.000000\n1.802395 3.121840 -0.000000\n-0.000000 0.000000 11.173075\nY Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.666666 0.333332 0.750000 Fe\n0.333332 0.666666 0.250000 Fe\n0.333332 0.666666 0.416300 O\n0.666666 0.333332 0.916299 O\n0.666666 0.333332 0.583700 O\n0.333332 0.666666 0.083700 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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"formula_full": "Y2 Fe2 O6",
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"spacegroup": 194
},
{
"id": "jvasp-10339",
"created_at": "2022-09-04T14:37:28.654431Z",
"updated_at": "2022-09-04T14:37:28.654452Z",
"structure_string": "Zn2 Mo4 O10\n1.0\n3.729885 -0.000000 0.000000\n-1.864942 5.348269 -0.000000\n-0.000000 -0.000000 11.293585\nZn Mo O\n2 4 10\ndirect\n0.889625 0.779245 0.750000 Zn\n0.110378 0.220756 0.250000 Zn\n0.188054 0.376107 0.600741 Mo\n0.811948 0.623894 0.399258 Mo\n0.811948 0.623894 0.100742 Mo\n0.188054 0.376107 0.899259 Mo\n0.694232 0.388464 0.250000 O\n0.305770 0.611537 0.750000 O\n0.239691 0.479379 0.075778 O\n0.760313 0.520622 0.924221 O\n0.760313 0.520622 0.575778 O\n0.239691 0.479379 0.424221 O\n0.027942 0.055883 0.625817 O\n0.972060 0.944117 0.374182 O\n0.027942 0.055883 0.874182 O\n0.972060 0.944117 0.125818 O\n",
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"formula_full": "Zn2 Mo4 O10",
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},
{
"id": "jvasp-49610",
"created_at": "2022-09-04T14:37:28.665523Z",
"updated_at": "2022-09-04T14:37:28.665555Z",
"structure_string": "Mn4 Al4 O14\n1.0\n5.715506 -0.000000 3.299849\n1.905169 5.388630 3.299849\n-0.000000 -0.000000 6.599697\nMn Al O\n4 4 14\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.655542 0.094459 0.094459 O\n0.094459 0.094459 0.655542 O\n0.655542 0.655541 0.094459 O\n0.905542 0.344459 0.344459 O\n0.344459 0.905541 0.344459 O\n0.344459 0.344459 0.905542 O\n0.344459 0.905541 0.905542 O\n0.905542 0.344459 0.905542 O\n0.094459 0.655541 0.655542 O\n0.655542 0.094459 0.655542 O\n0.375000 0.375000 0.375000 O\n0.625001 0.625000 0.625000 O\n0.905542 0.905541 0.344459 O\n0.094459 0.655541 0.094459 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Al-Mn-O",
"density": 4.506831973179656,
"density_atomic": 0.10823447980488411,
"volume": 203.26239881837768,
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"formula_full": "Mn4 Al4 O14",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 227
}
]
}