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{
"id": "jvasp-112348",
"created_at": "2022-09-04T14:38:26.435606Z",
"updated_at": "2022-09-04T14:38:26.435629Z",
"structure_string": "Sr2 Nd1 Sm1 Mn4 O12\n1.0\n5.431010 0.003980 0.046999\n0.050797 5.430774 0.046999\n0.006683 0.006626 7.716175\nSr Nd Sm Mn O\n2 1 1 4 12\ndirect\n0.749736 0.749737 0.999739 Sr\n0.249791 0.249792 0.499846 Sr\n0.753474 0.753474 0.504655 Nd\n0.256769 0.256768 0.005670 Sm\n0.250586 0.750748 0.751274 Mn\n0.750382 0.250044 0.249610 Mn\n0.250044 0.750381 0.249610 Mn\n0.750748 0.250586 0.751274 Mn\n0.473859 0.473859 0.724456 O\n0.974559 0.974558 0.222965 O\n0.034387 0.464147 0.240001 O\n0.534230 0.965771 0.742726 O\n0.209040 0.776159 0.499674 O\n0.965771 0.534230 0.742726 O\n0.776159 0.209040 0.499674 O\n0.276501 0.703459 0.999588 O\n0.039815 0.039816 0.790601 O\n0.464147 0.034387 0.240001 O\n0.703458 0.276501 0.999588 O\n0.536543 0.536543 0.286329 O\n",
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"formula_full": "Sr2 Nd1 Sm1 Mn4 O12",
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{
"id": "jvasp-65674",
"created_at": "2022-09-04T14:35:45.766527Z",
"updated_at": "2022-09-04T14:35:45.766566Z",
"structure_string": "Ba1 Be1 Ir2\n1.0\n4.235389 0.000000 0.000000\n0.000000 4.235389 0.000000\n0.000000 -0.000000 4.227269\nBa Be Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Be\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.622821696443252,
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"volume": 75.83094942291882,
"volume_molar": 11.416616284731449,
"formula_full": "Ba1 Be1 Ir2",
"formula_reduced": "BaBeIr2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-65612",
"created_at": "2022-09-04T14:36:16.588127Z",
"updated_at": "2022-09-04T14:36:16.588146Z",
"structure_string": "Ba1 Be1 Ir2\n1.0\n4.235131 0.000000 0.000000\n0.000000 4.235131 0.000000\n-0.000000 -0.000000 4.227511\nBa Be Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Be\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.623572422364875,
"density_atomic": 0.052752318059449764,
"volume": 75.82605176690357,
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"formula_full": "Ba1 Be1 Ir2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-8649",
"created_at": "2022-09-04T14:36:49.916420Z",
"updated_at": "2022-09-04T14:36:49.916443Z",
"structure_string": "Li1 W1 O2\n1.0\n2.918300 0.153901 4.866564\n1.464142 2.529120 4.866564\n0.251381 0.153901 5.668927\nLi W O\n1 1 2\ndirect\n0.500002 0.500001 0.499998 Li\n0.000000 0.000000 0.000000 W\n0.245380 0.245381 0.245382 O\n0.754620 0.754619 0.754617 O\n",
"nsites": 4,
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"elements": [
"Li",
"W",
"O"
],
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"density": 10.11619235853648,
"density_atomic": 0.109383587487548,
"volume": 36.56855742142624,
"volume_molar": 5.505525004549287,
"formula_full": "Li1 W1 O2",
"formula_reduced": "LiWO2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-85400",
"created_at": "2022-09-04T14:35:48.402964Z",
"updated_at": "2022-09-04T14:35:48.402981Z",
"structure_string": "U4 Fe4 Ge4\n1.0\n4.405379 0.000000 0.000000\n0.000000 7.001208 -0.447457\n0.000000 -0.011929 6.776937\nU Fe Ge\n4 4 4\ndirect\n0.250000 0.511335 0.806490 U\n0.750000 0.964544 0.282509 U\n0.250000 0.035456 0.717491 U\n0.750000 0.488665 0.193510 U\n0.750000 0.257539 0.967902 Fe\n0.750000 0.633902 0.525320 Fe\n0.250000 0.742461 0.032098 Fe\n0.250000 0.366099 0.474680 Fe\n0.750000 0.283470 0.594991 Ge\n0.250000 0.716530 0.405009 Ge\n0.750000 0.807350 0.871317 Ge\n0.250000 0.192651 0.128683 Ge\n",
"nsites": 12,
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"elements": [
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"Ge"
],
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"density": 11.648196946198542,
"density_atomic": 0.05741698723067654,
"volume": 208.99738176420172,
"volume_molar": 10.488430428795667,
"formula_full": "U4 Fe4 Ge4",
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},
{
"id": "jvasp-68324",
"created_at": "2022-09-04T14:36:16.238034Z",
"updated_at": "2022-09-04T14:36:16.238042Z",
"structure_string": "Zr2 Be1 Se1\n1.0\n-1.942636 1.942636 4.782649\n1.942636 -1.942636 4.782649\n1.942636 1.942636 -4.782649\nZr Be Se\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.750001 0.500001 Zr\n0.500000 0.500000 0.000000 Be\n0.750001 0.250000 0.500001 Se\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.219805909148208,
"density_atomic": 0.055404957456488164,
"volume": 72.19570564856706,
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"formula_full": "Zr2 Be1 Se1",
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"spacegroup": 119
},
{
"id": "jvasp-43359",
"created_at": "2022-09-04T14:35:43.186228Z",
"updated_at": "2022-09-04T14:35:43.186251Z",
"structure_string": "Li2 Fe1 Co3 O8\n1.0\n5.703564 0.012422 0.008784\n2.862540 4.933221 0.008784\n2.862540 1.652688 4.648157\nLi Fe Co O\n2 1 3 8\ndirect\n0.121670 0.121670 0.121669 Li\n0.497579 0.497579 0.497578 Li\n0.881535 0.881535 0.881534 Fe\n0.008206 0.498425 0.498425 Co\n0.498425 0.498425 0.008205 Co\n0.498425 0.008206 0.498425 Co\n0.263133 0.263133 0.263133 O\n0.250546 0.711817 0.250545 O\n0.250545 0.250546 0.711817 O\n0.711817 0.250545 0.250545 O\n0.279561 0.748940 0.748940 O\n0.748940 0.748940 0.279560 O\n0.748940 0.279562 0.748940 O\n0.740678 0.740678 0.740677 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
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"density": 4.767235038280918,
"density_atomic": 0.1073169738978843,
"volume": 130.45466613064835,
"volume_molar": 5.611545444554063,
"formula_full": "Li2 Fe1 Co3 O8",
"formula_reduced": "Li2FeCo3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-2139",
"created_at": "2022-09-04T14:35:58.480253Z",
"updated_at": "2022-09-04T14:35:58.480273Z",
"structure_string": "P4 Ru2\n1.0\n2.922643 0.000000 0.000000\n0.000000 5.156065 0.000000\n0.000000 0.000000 5.947141\nP Ru\n4 2\ndirect\n0.499999 0.337384 0.872942 P\n0.499999 0.662615 0.127058 P\n0.000000 0.162616 0.372942 P\n0.000000 0.837384 0.627058 P\n0.499999 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.041030064794572,
"density_atomic": 0.06694973492203875,
"volume": 89.61947357949731,
"volume_molar": 8.995018078880564,
"formula_full": "P4 Ru2",
"formula_reduced": "P2Ru",
"formula_anonymous": "AB2",
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"spacegroup": 58
},
{
"id": "jvasp-21106",
"created_at": "2022-09-04T14:38:32.948873Z",
"updated_at": "2022-09-04T14:38:32.948892Z",
"structure_string": "Y3 B3 Pt6\n1.0\n2.673220 -4.630153 -0.000000\n2.673220 4.630153 -0.000000\n0.000000 0.000000 7.998545\nY B Pt\n3 3 6\ndirect\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.166667 Y\n0.500000 0.500000 0.833334 Y\n0.000000 0.500000 0.666667 B\n0.500000 0.000000 0.000000 B\n0.500000 0.500000 0.333333 B\n0.305908 0.152954 0.166667 Pt\n0.152954 0.305908 0.500000 Pt\n0.847045 0.152955 0.833334 Pt\n0.847046 0.694092 0.500000 Pt\n0.152955 0.847045 0.833334 Pt\n0.694092 0.847046 0.166667 Pt\n",
"nsites": 12,
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"elements": [
"Y",
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],
"chemical_system": "B-Pt-Y",
"density": 12.325181658174001,
"density_atomic": 0.06060524538674284,
"volume": 198.00266335733627,
"volume_molar": 9.93666591327311,
"formula_full": "Y3 B3 Pt6",
"formula_reduced": "YBPt2",
"formula_anonymous": "ABC2",
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"spacegroup": 180
},
{
"id": "jvasp-48316",
"created_at": "2022-09-04T14:36:13.477613Z",
"updated_at": "2022-09-04T14:36:13.477628Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n4.912966 0.002430 -0.035763\n-0.804006 4.805929 0.025770\n-2.366585 -2.094056 6.920393\nLi Mn Fe O\n5 3 2 10\ndirect\n0.089251 0.784177 0.585505 Li\n0.710419 0.610804 0.221491 Li\n0.499999 0.500000 0.500000 Li\n0.289580 0.389195 0.778509 Li\n0.910748 0.215822 0.414495 Li\n0.500001 0.000000 0.000000 Mn\n0.114023 0.301977 0.109036 Mn\n0.885976 0.698022 0.890964 Mn\n0.696139 0.099994 0.694241 Fe\n0.303860 0.900005 0.305759 Fe\n0.713126 0.336259 0.947859 O\n0.904890 0.950496 0.140014 O\n0.286873 0.663740 0.052141 O\n0.681013 0.868991 0.454445 O\n0.510004 0.762097 0.758189 O\n0.106176 0.550952 0.335296 O\n0.893823 0.449047 0.664704 O\n0.489995 0.237902 0.241811 O\n0.318986 0.131008 0.545555 O\n0.095109 0.049503 0.859986 O\n",
"nsites": 20,
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"volume": 163.21145801695747,
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"formula_full": "Li5 Mn3 Fe2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-48582",
"created_at": "2022-09-04T14:36:43.680321Z",
"updated_at": "2022-09-04T14:36:43.680335Z",
"structure_string": "Li6 Mn5 Sb1 O12\n1.0\n2.464886 -4.635380 -0.201494\n-5.248558 -0.122642 -0.201494\n-0.428128 -0.731782 -10.321360\nLi Mn Sb O\n6 5 1 12\ndirect\n0.593014 0.926438 0.288018 Li\n0.741434 0.741434 0.716375 Li\n0.073564 0.406992 0.711984 Li\n0.926438 0.593014 0.288018 Li\n0.258569 0.258569 0.283624 Li\n0.406992 0.073565 0.711984 Li\n0.164672 0.835328 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.835328 0.164672 0.500000 Mn\n0.333395 0.666605 -0.000000 Mn\n0.666605 0.333395 -0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.339391 0.009638 0.893245 O\n0.990362 0.660609 0.106754 O\n0.430234 0.755132 0.613417 O\n0.906994 0.906994 0.382894 O\n0.244868 0.569765 0.386583 O\n0.705068 0.705068 0.901424 O\n0.294932 0.294932 0.098575 O\n0.755132 0.430235 0.613417 O\n0.093005 0.093006 0.617105 O\n0.569765 0.244868 0.386583 O\n0.009637 0.339391 0.893245 O\n0.660609 0.990362 0.106754 O\n",
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"formula_full": "Li6 Mn5 Sb1 O12",
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"formula_anonymous": "AB5C6D12",
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},
{
"id": "jvasp-116667",
"created_at": "2022-09-04T14:38:44.273542Z",
"updated_at": "2022-09-04T14:38:44.273570Z",
"structure_string": "Na1 Li3 V4 O12\n1.0\n6.499923 0.061950 1.773873\n0.547235 6.477142 1.773873\n0.019981 0.018541 5.862891\nNa Li V O\n1 3 4 12\ndirect\n0.713444 0.286556 -0.000000 Na\n0.921292 0.078707 0.500000 Li\n0.088809 0.911190 -0.000000 Li\n0.272270 0.727729 0.500000 Li\n0.806725 0.618355 0.503387 V\n0.381644 0.193274 0.496613 V\n0.191346 0.379768 0.996589 V\n0.620231 0.808653 0.003410 V\n0.224970 0.000771 0.590448 O\n0.999228 0.775029 0.409551 O\n0.656420 0.635172 0.803543 O\n0.364827 0.343579 0.196456 O\n0.333377 0.377566 0.687994 O\n0.625829 0.093358 0.456795 O\n0.384170 0.930545 0.025284 O\n0.069454 0.615829 0.974716 O\n0.019838 0.202960 0.104232 O\n0.906641 0.374170 0.543204 O\n0.622433 0.666622 0.312005 O\n0.797038 0.980161 0.895767 O\n",
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"elements": [
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"V",
"O"
],
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"density_atomic": 0.08123106915755933,
"volume": 246.21121213124903,
"volume_molar": 7.413592880723006,
"formula_full": "Na1 Li3 V4 O12",
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"formula_anonymous": "AB3C4D12",
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"spacegroup": 5
}
]
}