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{
"id": "jvasp-9931",
"created_at": "2022-09-04T14:38:12.881119Z",
"updated_at": "2022-09-04T14:38:12.881150Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.007200 -0.012049 -2.880943\n-3.329213 4.720397 -0.015238\n-0.008757 0.012118 5.776886\nZn Fe O\n2 4 8\ndirect\n0.250054 0.125029 0.875003 Zn\n0.749947 0.874971 0.124998 Zn\n0.500001 0.000000 0.500001 Fe\n0.499999 0.500000 0.500000 Fe\n0.000001 0.500001 0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.026726 0.736645 0.263376 O\n0.473257 0.736642 0.709906 O\n0.473241 0.736601 0.263356 O\n0.973277 0.709911 0.736638 O\n0.526761 0.263400 0.736646 O\n0.526743 0.263358 0.290095 O\n0.026721 0.290089 0.263363 O\n0.973276 0.263357 0.736627 O\n",
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{
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"updated_at": "2022-09-04T14:38:12.950399Z",
"structure_string": "Ba2 Y1 Mn3 O8\n1.0\n3.901557 0.000000 -0.000000\n-0.000000 3.901557 -0.000000\n0.000000 0.000000 11.631200\nBa Y Mn O\n2 1 3 8\ndirect\n0.500000 0.500000 0.832503 Ba\n0.500000 0.500000 0.167491 Ba\n0.500000 0.500000 0.500002 Y\n0.000000 0.000000 0.657235 Mn\n0.000000 0.000000 -0.000003 Mn\n0.000000 0.000000 0.342765 Mn\n0.500000 0.000000 0.621471 O\n0.000000 0.500000 0.621471 O\n0.000000 0.500000 -0.000003 O\n0.000000 0.000000 0.826274 O\n0.500000 0.000000 0.378534 O\n0.000000 0.500000 0.378534 O\n0.000000 0.000000 0.173725 O\n0.500000 0.000000 -0.000003 O\n",
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],
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"volume": 177.05183646844495,
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"formula_full": "Ba2 Y1 Mn3 O8",
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},
{
"id": "jvasp-11669",
"created_at": "2022-09-04T14:38:12.962435Z",
"updated_at": "2022-09-04T14:38:12.962454Z",
"structure_string": "Na4 W2 O8\n1.0\n5.604397 0.000000 3.235700\n1.868132 5.283876 3.235700\n0.000000 -0.000000 6.471400\nNa W O\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.125000 0.125000 0.125000 W\n0.875000 0.875001 0.875000 W\n0.761048 0.761049 0.761048 O\n0.238952 0.238952 0.783143 O\n0.238952 0.783144 0.238952 O\n0.783143 0.238952 0.238952 O\n0.761048 0.216857 0.761048 O\n0.216857 0.761049 0.761048 O\n0.238952 0.238952 0.238952 O\n0.761048 0.761049 0.216857 O\n",
"nsites": 14,
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"density": 5.0918601176929315,
"density_atomic": 0.07305472023824222,
"volume": 191.63717216825873,
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"formula_full": "Na4 W2 O8",
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"spacegroup": 227
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{
"id": "jvasp-45018",
"created_at": "2022-09-04T14:38:08.295548Z",
"updated_at": "2022-09-04T14:38:08.295573Z",
"structure_string": "Li2 Fe3 Co1 O8\n1.0\n5.771315 0.099893 0.070635\n2.972167 4.948158 0.070635\n2.972167 1.715981 4.641624\nLi Fe Co O\n2 3 1 8\ndirect\n0.125019 0.125019 0.125018 Li\n0.494775 0.494774 0.494773 Li\n-0.000388 0.503300 0.503299 Fe\n0.503300 -0.000389 0.503299 Fe\n0.503300 0.503300 -0.000390 Fe\n0.879814 0.879814 0.879810 Co\n0.264039 0.264038 0.264038 O\n0.247728 0.247728 0.715186 O\n0.247728 0.715188 0.247726 O\n0.715188 0.247728 0.247726 O\n0.277610 0.747829 0.747826 O\n0.747829 0.277609 0.747826 O\n0.747829 0.747828 0.277607 O\n0.746238 0.746238 0.746235 O\n",
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"density_atomic": 0.10784378562810108,
"volume": 129.81740133157928,
"volume_molar": 5.584133313687014,
"formula_full": "Li2 Fe3 Co1 O8",
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{
"id": "jvasp-51683",
"created_at": "2022-09-04T14:38:12.990889Z",
"updated_at": "2022-09-04T14:38:12.990906Z",
"structure_string": "Rb4 H8 Pt2\n1.0\n5.848212 0.000000 0.000000\n-0.000000 5.848212 0.000000\n0.000000 0.000000 8.337967\nRb H Pt\n4 8 2\ndirect\n0.000000 0.500000 0.250000 Rb\n0.500000 0.000000 0.750000 Rb\n0.000000 0.500000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.500000 0.500000 0.299832 H\n0.000000 0.000000 0.799832 H\n0.500000 0.500000 0.700169 H\n0.000000 0.000000 0.200168 H\n0.298130 0.701870 0.500000 H\n0.701870 0.298130 0.500000 H\n0.201870 0.201870 0.000000 H\n0.798130 0.798130 0.000000 H\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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],
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"density_atomic": 0.04909323473795459,
"volume": 285.17167537906045,
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"formula_full": "Rb4 H8 Pt2",
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"formula_anonymous": "AB2C4",
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"spacegroup": 136
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{
"id": "jvasp-52532",
"created_at": "2022-09-04T14:38:13.041043Z",
"updated_at": "2022-09-04T14:38:13.041071Z",
"structure_string": "Al4 Cu2 O8\n1.0\n2.776957 4.966405 -0.000000\n-3.047288 4.963454 0.000172\n2.689709 -1.503946 4.671635\nAl Cu O\n4 2 8\ndirect\n0.012338 0.975322 0.987661 Al\n0.237661 0.524677 0.262339 Al\n0.125000 0.250000 0.625000 Al\n0.625000 0.250000 0.625000 Al\n0.625000 0.750000 0.125000 Cu\n0.625000 0.750000 0.625000 Cu\n0.357748 0.789523 0.394763 O\n0.852728 0.789523 0.394763 O\n0.397272 0.710477 0.855238 O\n0.359609 0.280782 0.406296 O\n0.359609 0.280782 0.874487 O\n0.892251 0.710477 0.855238 O\n0.890392 0.219217 0.375514 O\n0.890392 0.219217 0.843705 O\n",
"nsites": 14,
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],
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"density": 4.462049544935105,
"density_atomic": 0.10363124708717579,
"volume": 135.0943889367947,
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"formula_full": "Al4 Cu2 O8",
"formula_reduced": "Al2CuO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-42989",
"created_at": "2022-09-04T14:38:13.040213Z",
"updated_at": "2022-09-04T14:38:13.040233Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.881310 0.055168 0.039009\n2.988431 5.065779 0.039009\n2.988431 1.725372 4.763060\nLi Mn V O\n2 1 3 8\ndirect\n0.127050 0.127050 0.127050 Li\n0.872949 0.872950 0.872950 Li\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.260625 0.260626 0.260626 O\n0.262837 0.262837 0.716270 O\n0.262837 0.716270 0.262837 O\n0.716270 0.262837 0.262837 O\n0.283731 0.737163 0.737163 O\n0.737163 0.283731 0.737163 O\n0.737162 0.737163 0.283731 O\n0.739374 0.739374 0.739375 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09975506927441331,
"volume": 140.3437449528285,
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"formula_full": "Li2 Mn1 V3 O8",
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{
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"created_at": "2022-09-04T14:38:13.067044Z",
"updated_at": "2022-09-04T14:38:13.067076Z",
"structure_string": "Cd2 C4 O8\n1.0\n0.000000 5.911163 -0.061787\n5.256133 0.000000 0.000000\n0.000000 -3.514362 -5.329300\nCd C O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.456412 0.877700 0.918116 C\n0.543588 0.122299 0.081885 C\n0.456412 0.622299 0.418116 C\n0.543588 0.377701 0.581885 C\n0.373575 0.267209 0.610763 O\n0.214340 0.696735 0.322916 O\n0.785660 0.303264 0.677085 O\n0.214341 0.803264 0.822916 O\n0.626425 0.732790 0.389237 O\n0.626425 0.767209 0.889237 O\n0.785660 0.196736 0.177085 O\n0.373575 0.232790 0.110763 O\n",
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"density_atomic": 0.08397215866288955,
"volume": 166.72192573021377,
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{
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"created_at": "2022-09-04T14:38:03.838687Z",
"updated_at": "2022-09-04T14:38:03.838709Z",
"structure_string": "Dy2 H6 O6\n1.0\n3.136184 -5.432029 -0.000000\n3.136183 5.432029 0.000000\n0.000000 0.000000 3.544117\nDy H O\n2 6 6\ndirect\n0.666666 0.333332 0.250000 Dy\n0.333332 0.666666 0.750001 Dy\n0.134242 0.274014 0.250000 H\n0.274014 0.139771 0.750001 H\n0.725985 0.860228 0.250000 H\n0.865756 0.725985 0.750001 H\n0.860228 0.134242 0.750001 H\n0.139771 0.865757 0.250000 H\n0.393765 0.083589 0.750001 O\n0.310176 0.393765 0.250000 O\n0.606233 0.916410 0.250000 O\n0.689823 0.606234 0.750001 O\n0.916410 0.310176 0.750001 O\n0.083589 0.689823 0.250000 O\n",
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"volume": 120.75401833122159,
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{
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"created_at": "2022-09-04T14:38:28.532316Z",
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"structure_string": "Nd8 Sb6\n1.0\n7.758994 -0.000000 -2.743219\n-3.879497 6.719486 -2.743219\n0.000000 0.000000 8.229656\nNd Sb\n8 6\ndirect\n0.358561 0.500000 -0.000000 Nd\n0.641438 0.641439 0.641438 Nd\n0.500000 -0.000000 0.358562 Nd\n-0.000000 0.358562 0.500000 Nd\n0.500000 -0.000000 0.858562 Nd\n-0.000000 0.858562 0.500000 Nd\n0.858561 0.500000 -0.000000 Nd\n0.141438 0.141438 0.141438 Nd\n0.750000 0.875001 0.125000 Sb\n0.625000 0.375000 0.250000 Sb\n0.874999 0.125000 0.750000 Sb\n0.125000 0.750000 0.875000 Sb\n0.375000 0.250000 0.625000 Sb\n0.250000 0.625000 0.375000 Sb\n",
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{
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"created_at": "2022-09-04T14:38:08.113830Z",
"updated_at": "2022-09-04T14:38:08.113855Z",
"structure_string": "Li5 V1 F8\n1.0\n5.882463 -0.131045 -0.082328\n3.054720 -5.028840 -0.082328\n2.970622 1.550108 -4.837344\nLi V F\n5 1 8\ndirect\n0.000000 -0.000000 0.500000 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 -0.000000 0.000000 Li\n0.500000 -0.000001 0.500000 Li\n0.500000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.234331 0.234331 F\n0.007493 0.232448 0.760059 F\n0.992507 0.767550 0.239941 F\n0.000000 0.765668 0.765668 F\n0.527611 0.232448 0.239941 F\n0.500000 0.229431 0.729432 F\n0.500000 0.770567 0.270568 F\n0.472389 0.767550 0.760059 F\n",
"nsites": 14,
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"volume": 140.32476311887746,
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"spacegroup": 71
},
{
"id": "jvasp-48085",
"created_at": "2022-09-04T14:38:28.603683Z",
"updated_at": "2022-09-04T14:38:28.603711Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.016560 -0.007085 -0.009346\n0.007535 5.174781 -0.000091\n0.046373 -0.000012 6.547651\nLi Co Si O\n2 2 2 8\ndirect\n0.499171 0.674867 0.758960 Li\n0.999172 0.325140 0.258970 Li\n0.995659 0.327431 0.761608 Co\n0.495639 0.672562 0.261601 Co\n0.494715 0.180041 0.508782 Si\n0.994691 0.819959 0.008800 Si\n0.058870 0.130948 0.998034 O\n0.112498 0.668725 0.805519 O\n0.628719 0.315345 0.712189 O\n0.169962 0.233468 0.519463 O\n0.558891 0.869047 0.498022 O\n0.612488 0.331255 0.305489 O\n0.128690 0.684665 0.212217 O\n0.669939 0.766540 0.019462 O\n",
"nsites": 14,
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],
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"volume": 169.97698913203914,
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"formula_full": "Li2 Co2 Si2 O8",
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"spacegroup": 7
}
]
}