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{
"id": "jvasp-47035",
"created_at": "2022-09-04T14:38:08.150677Z",
"updated_at": "2022-09-04T14:38:08.150705Z",
"structure_string": "Li3 Ni3 O1 F7\n1.0\n-0.032813 4.183145 4.183145\n4.183145 -0.032813 4.183145\n4.183145 4.183145 -0.032813\nLi Ni O F\n3 3 1 7\ndirect\n-0.000408 -0.000408 -0.000408 Li\n0.254855 0.254855 0.254855 Li\n0.623919 0.623919 0.623919 Li\n0.614678 0.133766 0.614678 Ni\n0.614678 0.614678 0.133766 Ni\n0.133766 0.614678 0.614678 Ni\n0.386727 0.386727 0.386727 O\n0.859099 0.383105 0.383105 F\n0.383105 0.859099 0.383105 F\n0.383105 0.383105 0.859099 F\n0.867581 0.867581 0.394198 F\n0.867581 0.394198 0.867581 F\n0.394198 0.867581 0.867581 F\n0.867127 0.867127 0.867127 F\n",
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{
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"updated_at": "2022-09-04T14:38:10.255265Z",
"structure_string": "Mn6 O4 F4\n1.0\n0.000000 5.746452 -0.023242\n5.928382 0.000000 0.000000\n0.000000 -2.838885 -5.376525\nMn O F\n6 4 4\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.716443 0.933598 0.345624 Mn\n0.783555 0.433598 0.654374 Mn\n0.216443 0.566401 0.345625 Mn\n0.283555 0.066401 0.654374 Mn\n0.578730 0.619359 0.338409 O\n0.921267 0.119359 0.661590 O\n0.078731 0.880641 0.338409 O\n0.421268 0.380641 0.661590 O\n0.905822 0.346468 0.115145 F\n0.405823 0.153532 0.115145 F\n0.594175 0.846468 0.884854 F\n0.094176 0.653531 0.884854 F\n",
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"volume": 183.55411413914425,
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"formula_full": "Mn6 O4 F4",
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"formula_anonymous": "A2B2C3",
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{
"id": "jvasp-58584",
"created_at": "2022-09-04T14:38:09.252576Z",
"updated_at": "2022-09-04T14:38:09.252604Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n5.877297 -0.009158 0.029087\n2.930718 5.094467 0.029087\n2.959754 1.708816 4.833259\nMg Cu O\n2 4 8\ndirect\n0.124999 0.625001 0.625001 Mg\n0.625000 0.125000 0.625001 Mg\n0.988769 0.988768 0.011233 Cu\n0.261232 0.261232 0.238769 Cu\n0.625000 0.625000 0.125001 Cu\n0.624999 0.625000 0.625001 Cu\n0.394311 0.394311 0.370407 O\n0.391284 0.859363 0.374677 O\n0.394310 0.394311 0.840972 O\n0.859362 0.391285 0.374677 O\n0.390637 0.858716 0.875325 O\n0.858715 0.390638 0.875325 O\n0.855689 0.855689 0.409030 O\n0.855688 0.855690 0.879594 O\n",
"nsites": 14,
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"elements": [
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"density": 4.958706384488566,
"density_atomic": 0.09704709167107417,
"volume": 144.25986146448153,
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"formula_full": "Mg2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-45906",
"created_at": "2022-09-04T14:38:10.662294Z",
"updated_at": "2022-09-04T14:38:10.662317Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.861885 1.606229 4.654204\n-2.861885 4.923436 -0.037035\n-2.861885 -1.606229 -4.654204\nLi Mn Co O\n2 2 2 8\ndirect\n0.749999 0.125318 0.624681 Li\n0.249998 0.874683 0.375317 Li\n0.499998 0.500001 -0.000001 Mn\n-0.000001 0.500000 0.499999 Mn\n0.499999 0.000000 -0.000000 Co\n-0.000001 0.500001 -0.000000 Co\n0.527864 0.737805 0.790060 O\n0.972131 0.737806 0.234327 O\n0.973263 0.286427 0.240308 O\n0.526733 0.732957 0.240308 O\n0.473264 0.267045 0.759690 O\n0.026733 0.713574 0.759690 O\n0.027866 0.262196 0.765670 O\n0.472133 0.262196 0.209937 O\n",
"nsites": 14,
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"formula_full": "Li2 Mn2 Co2 O8",
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"spacegroup": 74
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{
"id": "jvasp-12311",
"created_at": "2022-09-04T14:38:14.324908Z",
"updated_at": "2022-09-04T14:38:14.324942Z",
"structure_string": "Er2 Fe8 Ge4\n1.0\n4.043827 0.000000 0.000000\n0.000000 6.602072 0.000000\n0.000000 0.000000 7.575026\nEr Fe Ge\n2 8 4\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.000000 Er\n0.000000 0.065095 0.350702 Fe\n0.500000 0.565095 0.149299 Fe\n0.000000 0.642313 0.879145 Fe\n0.000000 0.357687 0.120855 Fe\n0.500000 0.142313 0.620855 Fe\n0.500000 0.434905 0.850702 Fe\n0.000000 0.934905 0.649299 Fe\n0.500000 0.857687 0.379145 Fe\n0.000000 0.755542 0.185457 Ge\n0.500000 0.744458 0.685457 Ge\n0.000000 0.244458 0.814544 Ge\n0.500000 0.255542 0.314544 Ge\n",
"nsites": 14,
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"density": 8.80078265562528,
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"formula_full": "Er2 Fe8 Ge4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 58
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{
"id": "jvasp-29385",
"created_at": "2022-09-04T14:38:04.622082Z",
"updated_at": "2022-09-04T14:38:04.622100Z",
"structure_string": "Al2 H6 O6\n1.0\n4.861035 0.012693 -0.722809\n-2.599921 4.219902 -1.221560\n0.010306 -0.048003 5.163577\nAl H O\n2 6 6\ndirect\n0.848125 0.689211 0.001435 Al\n0.170846 0.331099 -0.000521 Al\n0.519317 0.888992 0.221095 H\n0.294437 0.182284 0.424838 H\n0.079787 0.551426 0.608314 H\n0.748382 0.321862 0.239604 H\n0.473226 0.108488 0.771663 H\n0.720492 0.841959 0.587026 H\n0.439721 0.286272 0.784117 O\n0.955942 0.480126 0.229972 O\n0.066655 0.546727 0.795530 O\n0.236657 0.098564 0.215842 O\n0.577578 0.729948 0.225877 O\n0.793932 0.926040 0.796409 O\n",
"nsites": 14,
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],
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"density": 2.449762677789408,
"density_atomic": 0.13239102370309577,
"volume": 105.74735060132805,
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"formula_full": "Al2 H6 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 1
},
{
"id": "jvasp-43052",
"created_at": "2022-09-04T14:38:05.554826Z",
"updated_at": "2022-09-04T14:38:05.554851Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.939422 -0.171251 0.017274\n-1.049742 -5.030730 -0.128996\n-1.719636 0.161524 -5.674280\nLi Fe P O\n2 2 2 8\ndirect\n0.725411 0.688619 0.039841 Li\n0.274590 0.311381 -0.039840 Li\n0.012151 0.790319 0.623128 Fe\n-0.012152 0.209682 0.376873 Fe\n0.345815 0.808092 0.228402 P\n0.654184 0.191909 0.771599 P\n0.206347 0.631225 0.398868 O\n0.317107 0.147955 0.684183 O\n0.728638 0.326501 0.014956 O\n0.239555 0.076259 0.202212 O\n0.760445 0.923742 0.797789 O\n0.271363 0.673499 -0.014955 O\n0.682893 0.852045 0.315818 O\n0.793653 0.368776 0.601133 O\n",
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{
"id": "jvasp-9184",
"created_at": "2022-09-04T14:38:14.678772Z",
"updated_at": "2022-09-04T14:38:14.678791Z",
"structure_string": "Ba2 Y1 Cr3 O8\n1.0\n3.930733 0.000000 0.000000\n-0.000000 3.930733 0.000000\n-0.000000 0.000000 11.455259\nBa Y Cr O\n2 1 3 8\ndirect\n0.500000 0.500000 0.168999 Ba\n0.500000 0.500000 0.830995 Ba\n0.500000 0.500000 0.500001 Y\n0.000000 0.000000 0.342745 Cr\n0.000000 0.000000 0.999998 Cr\n0.000000 0.000000 0.657256 Cr\n0.000000 0.500000 0.377159 O\n0.500000 0.000000 0.377159 O\n0.500000 0.000000 0.999997 O\n0.000000 0.000000 0.176563 O\n0.000000 0.500000 0.622845 O\n0.500000 0.000000 0.622845 O\n0.000000 0.000000 0.823435 O\n0.000000 0.500000 0.999997 O\n",
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"formula_full": "Ba2 Y1 Cr3 O8",
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{
"id": "jvasp-45055",
"created_at": "2022-09-04T14:38:05.558687Z",
"updated_at": "2022-09-04T14:38:05.558703Z",
"structure_string": "Li2 Co4 O8\n1.0\n5.687863 0.012236 0.008652\n2.854528 4.919716 0.008652\n2.854528 1.648062 4.635468\nLi Co O\n2 4 8\ndirect\n0.121940 0.121940 0.121940 Li\n0.497712 0.497712 0.497711 Li\n0.007379 0.498573 0.498573 Co\n0.498572 0.498574 0.007379 Co\n0.498572 0.007379 0.498573 Co\n0.880329 0.880330 0.880329 Co\n0.262745 0.262745 0.262745 O\n0.250428 0.712655 0.250427 O\n0.250428 0.250428 0.712654 O\n0.712654 0.250428 0.250427 O\n0.279778 0.749114 0.749113 O\n0.749113 0.749115 0.279777 O\n0.749113 0.279778 0.749113 O\n0.741235 0.741236 0.741235 O\n",
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},
{
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"created_at": "2022-09-04T14:38:16.991921Z",
"updated_at": "2022-09-04T14:38:16.991947Z",
"structure_string": "In4 Fe2 S8\n1.0\n6.519989 -0.000000 3.764317\n2.173330 6.147104 3.764317\n0.000000 0.000000 7.528634\nIn Fe S\n4 2 8\ndirect\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 -0.000000 0.500000 In\n0.875000 0.874999 0.875000 Fe\n0.125000 0.125000 0.125000 Fe\n0.749170 0.749169 0.749170 S\n0.250831 0.250830 0.747508 S\n0.250831 0.747508 0.250831 S\n0.747509 0.250830 0.250831 S\n0.749170 0.252492 0.749169 S\n0.252492 0.749169 0.749170 S\n0.250831 0.250830 0.250831 S\n0.749170 0.749169 0.252492 S\n",
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{
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"created_at": "2022-09-04T14:38:06.221456Z",
"updated_at": "2022-09-04T14:38:06.221492Z",
"structure_string": "Fe2 Ni4 S8\n1.0\n5.809495 -0.024967 3.280586\n1.912959 5.485567 3.280586\n-0.000000 -0.000000 6.561171\nFe Ni S\n2 4 8\ndirect\n0.500001 0.500000 0.500000 Fe\n0.500001 0.500000 0.000000 Fe\n0.122450 0.122450 0.127551 Ni\n0.000000 0.500000 0.500000 Ni\n0.500001 -0.000000 0.500000 Ni\n0.877551 0.877551 0.872450 Ni\n0.260711 0.260711 0.253100 S\n0.260711 0.260711 0.725479 S\n0.261444 0.725250 0.256653 S\n0.725251 0.261444 0.256653 S\n0.274751 0.738556 0.743347 S\n0.738557 0.274750 0.743347 S\n0.739290 0.739289 0.274522 S\n0.739290 0.739289 0.746901 S\n",
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{
"id": "jvasp-58580",
"created_at": "2022-09-04T14:38:18.773804Z",
"updated_at": "2022-09-04T14:38:18.773827Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n3.069044 -0.000000 0.000000\n-1.534522 4.806890 -0.000000\n0.000000 -0.000000 9.508172\nCa Ni O\n2 4 8\ndirect\n0.393529 0.787059 0.750000 Ca\n0.606470 0.212941 0.250000 Ca\n0.860550 0.721103 0.069800 Ni\n0.139449 0.278897 0.930200 Ni\n0.860550 0.721103 0.430200 Ni\n0.139449 0.278897 0.569800 Ni\n0.234119 0.468240 0.395335 O\n0.765880 0.531760 0.604664 O\n0.765880 0.531760 0.895335 O\n0.234119 0.468240 0.104665 O\n0.937673 0.875348 0.250000 O\n0.062326 0.124652 0.750000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.000000 0.500000 O\n",
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]
}