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{
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{
"id": "jvasp-52303",
"created_at": "2022-09-04T14:36:45.717848Z",
"updated_at": "2022-09-04T14:36:45.717871Z",
"structure_string": "Li2 Cu3 F8\n1.0\n5.066849 -0.131146 -0.089370\n2.388252 5.598382 0.187905\n2.170287 2.089211 5.458207\nLi Cu F\n2 3 8\ndirect\n0.655885 0.105635 0.052839 Li\n0.344116 0.894364 0.947160 Li\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.261557 0.162426 0.070019 F\n0.787425 0.414418 0.846249 F\n0.779902 0.357232 0.417873 F\n0.784354 0.933951 0.347850 F\n0.215647 0.066048 0.652150 F\n0.220099 0.642767 0.582127 F\n0.212576 0.585581 0.153751 F\n0.738444 0.837573 0.929981 F\n",
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{
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"structure_string": "Sc2 Br2 O2\n1.0\n3.562931 0.000000 0.000000\n0.000000 3.963851 0.000000\n0.000000 0.000000 8.680819\nSc Br O\n2 2 2\ndirect\n0.250000 0.750000 0.607170 Sc\n0.750000 0.250000 0.392831 Sc\n0.750000 0.750000 0.834708 Br\n0.250000 0.250000 0.165292 Br\n0.750000 0.750000 0.467440 O\n0.250000 0.250000 0.532560 O\n",
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},
{
"id": "jvasp-48221",
"created_at": "2022-09-04T14:38:10.003533Z",
"updated_at": "2022-09-04T14:38:10.003565Z",
"structure_string": "Li4 Fe4 O12\n1.0\n4.809011 -0.059093 0.035542\n2.348518 4.196968 -0.035542\n-0.729116 1.261195 9.468953\nLi Fe O\n4 4 12\ndirect\n0.993528 0.483665 0.998465 Li\n0.516336 0.006471 0.498465 Li\n0.641415 0.124871 0.002454 Li\n0.875129 0.358586 0.502454 Li\n0.084773 0.076383 0.249703 Fe\n0.418227 0.424813 0.250453 Fe\n0.575186 0.581774 0.750453 Fe\n0.923616 0.915228 0.749703 Fe\n0.726498 0.400577 0.138921 O\n0.899726 0.223224 0.861188 O\n0.776777 0.100273 0.361188 O\n0.421182 0.724363 0.357839 O\n0.599422 0.273503 0.638921 O\n0.342685 0.161326 0.138194 O\n0.081425 0.776457 0.142180 O\n0.275637 0.578819 0.857839 O\n0.661352 0.838818 0.862249 O\n0.161183 0.338648 0.362249 O\n0.223542 0.918577 0.642180 O\n0.838674 0.657317 0.638194 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 3.815508951176079,
"density_atomic": 0.10370401186704811,
"volume": 192.85656976936096,
"volume_molar": 5.807047048209262,
"formula_full": "Li4 Fe4 O12",
"formula_reduced": "LiFeO3",
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"spacegroup": 15
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{
"id": "jvasp-117844",
"created_at": "2022-09-04T14:38:50.430164Z",
"updated_at": "2022-09-04T14:38:50.430191Z",
"structure_string": "P2 Br1\n1.0\n3.463862 0.028744 -0.619293\n1.843688 -2.997070 0.008738\n1.489235 1.896562 -6.394541\nP Br\n2 1\ndirect\n0.705517 0.976541 0.621448 P\n0.279904 0.144135 0.417902 P\n-0.007347 0.060361 0.019770 Br\n",
"nsites": 3,
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"elements": [
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"density": 3.8153908164935073,
"density_atomic": 0.04859338816678952,
"volume": 61.73679410258345,
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"formula_full": "P2 Br1",
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"spacegroup": 12
},
{
"id": "jvasp-114419",
"created_at": "2022-09-04T14:38:40.614198Z",
"updated_at": "2022-09-04T14:38:40.614220Z",
"structure_string": "Sc1 P1 Se1\n1.0\n4.790332 0.000000 -0.000000\n-2.395166 4.148550 0.000000\n0.000000 0.000000 3.392195\nSc P Se\n1 1 1\ndirect\n0.333332 0.666667 0.000000 Sc\n0.000000 0.000000 0.000000 P\n0.666665 0.333333 0.000000 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.815301040175319,
"density_atomic": 0.04450189477508416,
"volume": 67.41285995039583,
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"formula_full": "Sc1 P1 Se1",
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{
"id": "jvasp-79749",
"created_at": "2022-09-04T14:37:17.536436Z",
"updated_at": "2022-09-04T14:37:17.536456Z",
"structure_string": "Mg2 Ga2\n1.0\n3.226676 0.000000 -0.000000\n-1.613338 2.794384 0.000000\n0.000000 -0.000000 9.077525\nMg Ga\n2 2\ndirect\n0.333333 0.666666 0.639411 Mg\n0.666667 0.333333 0.360589 Mg\n0.666667 0.333333 0.886571 Ga\n0.333333 0.666666 0.113429 Ga\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.815288586467424,
"density_atomic": 0.048870985059063995,
"volume": 81.84815581608844,
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"formula_full": "Mg2 Ga2",
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{
"id": "jvasp-117510",
"created_at": "2022-09-04T14:38:53.081799Z",
"updated_at": "2022-09-04T14:38:53.081823Z",
"structure_string": "B3 Se1\n1.0\n3.206971 0.213475 -0.313636\n2.594817 -5.320563 -0.118506\n1.308966 -0.245294 -2.871864\nB Se\n3 1\ndirect\n0.049604 0.031462 0.120991 B\n0.744010 0.445681 0.566698 B\n-0.044225 0.133680 0.616773 B\n0.307427 0.620445 0.197936 Se\n",
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"elements": [
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"Se"
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"density": 3.81527239794303,
"density_atomic": 0.08250467238011622,
"volume": 48.48210270530094,
"volume_molar": 7.299151170802475,
"formula_full": "B3 Se1",
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"spacegroup": 8
},
{
"id": "jvasp-22777",
"created_at": "2022-09-04T14:37:51.490088Z",
"updated_at": "2022-09-04T14:37:51.490115Z",
"structure_string": "Y2 Al20 Fe4\n1.0\n6.769007 -0.005798 -0.000000\n-0.846343 6.715892 0.000000\n-0.000000 0.000000 9.008442\nY Al Fe\n2 20 4\ndirect\n0.873607 0.126393 0.250000 Y\n0.126394 0.873607 0.750000 Y\n0.227838 0.227838 0.500000 Al\n0.772163 0.772162 0.000000 Al\n0.772163 0.772162 0.500000 Al\n0.227838 0.227838 0.000000 Al\n0.373527 0.626473 0.546319 Al\n0.626473 0.373527 0.046319 Al\n0.626473 0.373527 0.453681 Al\n0.156236 0.843764 0.097206 Al\n0.583734 0.863334 0.750000 Al\n0.843764 0.156236 0.902794 Al\n0.156236 0.843764 0.402794 Al\n0.781526 0.521587 0.750000 Al\n0.218474 0.478412 0.250000 Al\n0.521588 0.781525 0.250000 Al\n0.478413 0.218474 0.750000 Al\n0.136666 0.416267 0.750000 Al\n0.863335 0.583733 0.250000 Al\n0.416267 0.136666 0.250000 Al\n0.843764 0.156236 0.597206 Al\n0.373527 0.626473 0.953681 Al\n0.500000 -0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n",
"nsites": 26,
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],
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"density": 3.815270266115402,
"density_atomic": 0.06349534338994521,
"volume": 409.47884698135556,
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"formula_full": "Y2 Al20 Fe4",
"formula_reduced": "Y(Al5Fe)2",
"formula_anonymous": "AB2C10",
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"spacegroup": 63
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{
"id": "jvasp-105570",
"created_at": "2022-09-04T14:36:44.447373Z",
"updated_at": "2022-09-04T14:36:44.447382Z",
"structure_string": "Cr2 C2 N4\n1.0\n3.113163 -0.000008 0.000000\n-1.556589 2.695960 0.000000\n-0.000000 -0.000000 9.544607\nCr C N\n2 2 4\ndirect\n0.000009 -0.000013 0.000000 Cr\n0.000009 -0.000013 0.500000 Cr\n0.666672 0.333322 0.250000 C\n0.333332 0.666653 0.750000 C\n0.666674 0.333318 0.119696 N\n0.333336 0.666656 0.880304 N\n0.333336 0.666656 0.619696 N\n0.666674 0.333318 0.380304 N\n",
"nsites": 8,
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"elements": [
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"C",
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],
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"density": 3.8149561888903905,
"density_atomic": 0.09986591279162824,
"volume": 80.10741379485634,
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"formula_full": "Cr2 C2 N4",
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},
{
"id": "jvasp-114978",
"created_at": "2022-09-04T14:38:43.561320Z",
"updated_at": "2022-09-04T14:38:43.561351Z",
"structure_string": "Ge2 Cl1\n1.0\n5.396358 -0.385246 -0.327100\n1.225226 -3.955554 -0.042445\n1.869093 -2.492206 -3.862747\nGe Cl\n2 1\ndirect\n0.533484 0.491078 0.214097 Ge\n0.515947 0.727190 0.604806 Ge\n0.031726 0.834377 0.293907 Cl\n",
"nsites": 3,
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{
"id": "jvasp-116519",
"created_at": "2022-09-04T14:38:31.980672Z",
"updated_at": "2022-09-04T14:38:31.980708Z",
"structure_string": "Li4 Fe6 F16\n1.0\n5.222541 0.035805 0.446676\n0.070879 5.532184 1.308975\n0.003615 -0.620812 9.901336\nLi Fe F\n4 6 16\ndirect\n0.303113 0.212869 0.801077 Li\n0.803753 0.900297 0.806443 Li\n0.196246 0.099703 0.193557 Li\n0.696887 0.787132 0.198923 Li\n0.752336 0.340134 -0.000547 Fe\n0.739956 0.176901 0.485226 Fe\n0.247664 0.659866 0.000547 Fe\n0.707357 0.603115 0.511611 Fe\n0.260044 0.823100 0.514774 Fe\n0.292642 0.396886 0.488390 Fe\n0.112302 0.151899 0.385485 F\n0.873644 0.077469 0.132182 F\n0.373683 0.841397 0.131522 F\n0.588260 0.920341 0.382857 F\n0.060565 0.665157 0.385034 F\n0.601240 0.456959 0.340044 F\n0.887697 0.848101 0.614516 F\n0.126356 0.922532 0.867819 F\n0.939434 0.334843 0.614967 F\n0.411739 0.079660 0.617144 F\n0.626316 0.158604 0.868478 F\n0.400493 0.352256 0.105383 F\n0.599506 0.647744 0.894617 F\n0.092920 0.419615 0.893344 F\n0.398759 0.543041 0.659956 F\n0.907079 0.580385 0.106656 F\n",
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{
"id": "jvasp-51637",
"created_at": "2022-09-04T14:38:36.313792Z",
"updated_at": "2022-09-04T14:38:36.313813Z",
"structure_string": "Si12 N16\n1.0\n4.585465 0.000000 0.000000\n0.000000 5.589829 0.000000\n0.000000 0.000000 9.529726\nSi N\n12 16\ndirect\n0.559674 0.750000 0.093490 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.988801 0.250000 0.724966 Si\n0.511197 0.250000 0.224966 Si\n0.011198 0.750000 0.275034 Si\n0.440325 0.250000 0.906511 Si\n0.488802 0.750000 0.775035 Si\n0.059674 0.250000 0.406510 Si\n0.940325 0.750000 0.593490 Si\n0.257355 0.495331 0.837403 N\n0.742294 0.750000 0.929348 N\n0.687841 0.250000 0.408163 N\n0.257355 0.004670 0.837403 N\n0.257705 0.250000 0.070653 N\n0.742644 0.995331 0.162598 N\n0.757705 0.750000 0.429347 N\n0.187841 0.750000 0.091837 N\n0.757355 0.995331 0.662598 N\n0.757355 0.504670 0.662598 N\n0.242294 0.250000 0.570653 N\n0.242644 0.004670 0.337402 N\n0.242644 0.495331 0.337402 N\n0.312158 0.750000 0.591838 N\n0.742644 0.504670 0.162598 N\n0.812158 0.250000 0.908163 N\n",
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],
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"volume": 244.26560553569755,
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}
]
}