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{
"id": "jvasp-15223",
"created_at": "2022-09-04T14:36:20.317493Z",
"updated_at": "2022-09-04T14:36:20.317524Z",
"structure_string": "Dy2 Al3 Si2\n1.0\n4.056778 0.000000 0.000000\n-2.028389 5.014205 -0.971042\n0.000000 0.001302 6.643514\nDy Al Si\n2 3 2\ndirect\n0.380529 0.761056 0.678519 Dy\n0.619472 0.238944 0.321481 Dy\n0.694765 0.389530 0.866249 Al\n0.000000 0.000000 0.000000 Al\n0.305236 0.610471 0.133751 Al\n0.906322 0.812644 0.361006 Si\n0.093678 0.187357 0.638994 Si\n",
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{
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"structure_string": "Ba1 Ni2 As2\n1.0\n2.613004 -3.023598 -1.272638\n2.608039 3.014889 -1.302113\n0.042150 0.029990 6.429592\nBa Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.777222 0.222832 0.500018 Ni\n0.222778 0.777167 0.499982 Ni\n0.635366 0.635304 0.310201 As\n0.364634 0.364695 0.689798 As\n",
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"structure_string": "Cu2 O4\n1.0\n3.079206 -0.000811 -0.010025\n1.538977 2.929829 -0.600454\n0.023127 -1.523296 7.396140\nCu O\n2 4\ndirect\n-0.013895 0.027780 0.754260 Cu\n0.013919 -0.027787 0.245739 Cu\n0.558768 0.882471 0.895035 O\n0.475040 0.049946 0.415506 O\n0.441215 0.117524 0.104969 O\n0.524962 0.950064 0.584490 O\n",
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"formula_full": "Cu2 O4",
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"spacegroup": 12
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{
"id": "jvasp-43088",
"created_at": "2022-09-04T14:36:20.428768Z",
"updated_at": "2022-09-04T14:36:20.428791Z",
"structure_string": "Li3 Ti2 Cu1 O6\n1.0\n15.499600 -0.004014 -0.002455\n9.487969 2.856676 0.019960\n9.487969 1.318946 2.534043\nLi Ti Cu O\n3 2 1 6\ndirect\n0.166666 0.500002 0.500000 Li\n0.515632 0.489561 0.489559 Li\n0.817698 0.510443 0.510442 Li\n0.033900 0.976607 0.976603 Ti\n0.299431 0.023396 0.023397 Ti\n0.666666 0.000000 0.000001 Cu\n0.192713 0.295057 0.295056 O\n0.566810 0.270761 0.270760 O\n0.140618 0.704947 0.704943 O\n0.954994 0.222020 0.222020 O\n0.378336 0.777984 0.777981 O\n0.766521 0.729243 0.729241 O\n",
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"elements": [
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],
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"density": 4.096288991482632,
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"volume": 111.92419307283235,
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"formula_full": "Li3 Ti2 Cu1 O6",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-86558",
"created_at": "2022-09-04T14:36:20.558580Z",
"updated_at": "2022-09-04T14:36:20.558606Z",
"structure_string": "Cr3 Ag1 O8\n1.0\n5.034307 -0.059326 0.220118\n2.045757 4.600283 0.220112\n-0.078206 -0.050166 6.858014\nCr Ag O\n3 1 8\ndirect\n-0.000001 0.000002 0.499999 Cr\n0.646420 0.646415 0.277553 Cr\n0.353586 0.353580 0.722446 Cr\n0.000000 0.000000 0.000000 Ag\n0.786722 0.277676 0.296942 O\n0.277677 0.786719 0.296943 O\n0.260368 0.260365 0.935030 O\n0.222905 0.222901 0.546440 O\n0.777096 0.777096 0.453561 O\n0.739635 0.739633 0.064969 O\n0.213280 0.722321 0.703058 O\n0.722321 0.213281 0.703058 O\n",
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"formula_full": "Cr3 Ag1 O8",
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{
"id": "jvasp-90489",
"created_at": "2022-09-04T14:36:20.578309Z",
"updated_at": "2022-09-04T14:36:20.578334Z",
"structure_string": "Fe1 H4 Cl2 O2\n1.0\n3.516069 0.045247 -0.326612\n-0.609412 5.500851 -0.784600\n0.053935 -0.036324 5.589463\nFe H Cl O\n1 4 2 2\ndirect\n-0.000000 -0.000002 0.000002 Fe\n0.836351 0.224077 0.602153 H\n0.163649 0.397846 0.775924 H\n0.836353 0.602155 0.224078 H\n0.163647 0.775922 0.397846 H\n0.556326 0.244142 0.244142 Cl\n0.443672 0.755858 0.755858 Cl\n1.000000 0.757616 0.242384 O\n-0.000001 0.242388 0.757612 O\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.08314121896435892,
"volume": 108.24955554065345,
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"formula_full": "Fe1 H4 Cl2 O2",
"formula_reduced": "FeH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-94925",
"created_at": "2022-09-04T14:36:20.588645Z",
"updated_at": "2022-09-04T14:36:20.588661Z",
"structure_string": "Cr2 Co1 Se4\n1.0\n0.000000 3.655406 -0.000000\n0.021751 -0.000000 6.310528\n5.518684 -1.827702 -3.059816\nCr Co Se\n2 1 4\ndirect\n0.740357 0.720449 0.480712 Cr\n0.259645 0.279551 0.519287 Cr\n0.000000 0.000000 0.000000 Co\n0.627764 0.970612 0.255526 Se\n0.372238 0.029387 0.744473 Se\n0.884678 0.554708 0.769355 Se\n0.115323 0.445291 0.230644 Se\n",
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"elements": [
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"volume": 127.54575658441702,
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"formula_full": "Cr2 Co1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-86163",
"created_at": "2022-09-04T14:36:20.653673Z",
"updated_at": "2022-09-04T14:36:20.653712Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.188275 0.093253 -3.180936\n-1.783955 5.718297 -3.298190\n0.076883 -0.043608 6.969543\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.211010 0.743700 0.488301 K\n0.788987 0.256300 0.511697 K\n0.500000 0.500001 0.000000 Fe\n0.000002 0.999999 0.000001 Cu\n0.719759 0.721548 0.067181 C\n0.280241 0.278451 0.932817 C\n0.409381 0.323778 0.646497 C\n0.719434 0.345245 0.066295 C\n0.590620 0.676223 0.353504 C\n0.280566 0.654755 0.933703 C\n0.645899 0.785041 0.571895 N\n0.129302 0.144226 0.878364 N\n0.129767 0.734710 0.879693 N\n0.870233 0.265287 0.120304 N\n0.870697 0.855773 0.121633 N\n0.354098 0.214960 0.428105 N\n",
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"volume": 248.02376007384694,
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"formula_full": "K2 Fe1 Cu1 C6 N6",
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{
"id": "jvasp-3792",
"created_at": "2022-09-04T14:36:20.755375Z",
"updated_at": "2022-09-04T14:36:20.755396Z",
"structure_string": "Ir2 Br6\n1.0\n6.083443 -0.000000 2.029656\n3.041722 5.557939 1.014828\n0.007808 -0.000000 6.331243\nIr Br\n2 6\ndirect\n0.833415 0.333169 0.000001 Ir\n0.166584 0.666831 0.000000 Ir\n0.572509 0.349133 0.767469 Br\n0.078358 0.349133 0.232532 Br\n0.776379 0.000000 0.234549 Br\n0.223621 0.000000 0.765451 Br\n0.921642 0.650868 0.767469 Br\n0.427490 0.650868 0.232532 Br\n",
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{
"id": "jvasp-99663",
"created_at": "2022-09-04T14:36:22.326165Z",
"updated_at": "2022-09-04T14:36:22.326195Z",
"structure_string": "Ca2 Ir1 Pt1 O6\n1.0\n5.180271 -0.005584 0.012277\n4.197246 3.036177 0.012277\n-0.009388 -0.003034 7.372185\nCa Ir Pt O\n2 1 1 6\ndirect\n0.750914 0.750917 0.253258 Ca\n0.249084 0.249087 0.746742 Ca\n-0.000001 0.000001 0.500000 Ir\n0.000000 0.000000 0.000000 Pt\n0.370321 0.370322 0.045939 O\n0.629677 0.629681 0.954061 O\n0.375526 0.375528 0.447586 O\n0.624472 0.624475 0.552414 O\n0.082861 0.082862 0.252284 O\n0.917136 0.917141 0.747716 O\n",
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{
"id": "jvasp-42250",
"created_at": "2022-09-04T14:36:20.905743Z",
"updated_at": "2022-09-04T14:36:20.905761Z",
"structure_string": "Li1 Mn2 Cr2 O8\n1.0\n5.681711 -0.009138 0.021528\n2.784026 5.029800 -0.009345\n2.760759 1.672450 4.757471\nLi Mn Cr O\n1 2 2 8\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cr\n0.000001 0.500000 -0.000001 Cr\n0.240269 0.788651 0.235824 O\n0.760374 0.767370 0.767363 O\n0.790005 0.234735 0.234762 O\n0.759714 0.764178 0.211355 O\n0.240287 0.235822 0.788644 O\n0.209996 0.765264 0.765237 O\n0.239627 0.232630 0.232636 O\n0.759733 0.211349 0.764175 O\n",
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"formula_full": "Li1 Mn2 Cr2 O8",
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{
"id": "jvasp-86172",
"created_at": "2022-09-04T14:36:21.048037Z",
"updated_at": "2022-09-04T14:36:21.048068Z",
"structure_string": "Tl1 V5 Se8\n1.0\n3.483277 -0.000025 -0.657727\n-0.399153 8.790727 -2.113966\n-0.032841 0.012746 9.379196\nTl V Se\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.147270 0.492042 0.294607 V\n0.791714 0.159719 0.583363 V\n0.208288 0.840282 0.416637 V\n0.500001 0.500000 -0.000000 V\n0.852732 0.507960 0.705393 V\n0.662944 0.997260 0.325942 Se\n0.260161 0.347426 0.520283 Se\n0.070998 0.678158 0.142014 Se\n0.739841 0.652576 0.479718 Se\n0.929004 0.321843 0.857986 Se\n0.586215 0.315758 0.172456 Se\n0.337058 0.002741 0.674058 Se\n0.413787 0.684244 0.827544 Se\n",
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}