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{
"id": "jvasp-101889",
"created_at": "2022-09-04T14:36:56.081467Z",
"updated_at": "2022-09-04T14:36:56.081491Z",
"structure_string": "Ti1 H8 C5 O4\n1.0\n4.503296 0.150732 0.421744\n0.240391 5.762707 2.347312\n0.208634 0.195833 6.411518\nTi H C O\n1 8 5 4\ndirect\n0.606594 0.104352 0.080555 Ti\n0.080180 0.001746 0.803152 H\n0.885512 0.745483 0.991592 H\n0.565592 0.472396 0.195793 H\n0.711083 0.965222 0.752243 H\n0.872406 0.285580 0.343269 H\n0.453816 0.530926 0.550557 H\n0.336084 0.731692 0.668738 H\n0.495200 0.198371 0.434897 H\n0.653225 0.290570 0.285265 C\n0.862514 0.934583 0.885121 C\n0.083477 0.432003 0.796423 C\n0.119721 0.781562 0.379060 C\n0.249674 0.618085 0.598502 C\n0.324839 0.856682 0.209918 O\n0.811425 0.398653 0.806046 O\n0.242991 0.302353 0.959931 O\n0.849406 0.846647 0.361134 O\n",
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{
"id": "jvasp-110976",
"created_at": "2022-09-04T14:38:37.866365Z",
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"structure_string": "Ti1 Fe3 O6\n1.0\n4.353595 0.080039 3.087593\n1.638488 4.034297 3.087593\n0.116568 0.080039 5.336050\nTi Fe O\n1 3 6\ndirect\n0.152047 0.152048 0.152047 Ti\n0.656586 0.656587 0.656585 Fe\n0.341014 0.341015 0.341014 Fe\n0.847333 0.847335 0.847333 Fe\n0.742459 0.064622 0.439292 O\n0.439292 0.742460 0.064621 O\n0.064622 0.439293 0.742458 O\n0.256561 0.929780 0.570304 O\n0.570305 0.256561 0.929779 O\n0.929778 0.570306 0.256560 O\n",
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"volume": 90.92679721164079,
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"formula_full": "Ti1 Fe3 O6",
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"spacegroup": 146
},
{
"id": "jvasp-37182",
"created_at": "2022-09-04T14:38:02.606723Z",
"updated_at": "2022-09-04T14:38:02.606754Z",
"structure_string": "Mn2 O2\n1.0\n2.602135 0.000000 0.000000\n-1.301068 2.253480 0.000000\n0.000000 -0.000000 6.202497\nMn O\n2 2\ndirect\n0.666743 0.333485 0.536733 Mn\n0.333258 0.666515 0.036732 Mn\n0.666600 0.333198 0.849698 O\n0.333401 0.666802 0.349698 O\n",
"nsites": 4,
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"elements": [
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"density": 6.477457023055347,
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"volume": 36.370568971131966,
"volume_molar": 5.475717146636127,
"formula_full": "Mn2 O2",
"formula_reduced": "MnO",
"formula_anonymous": "AB",
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"spacegroup": 186
},
{
"id": "jvasp-115068",
"created_at": "2022-09-04T14:38:42.985025Z",
"updated_at": "2022-09-04T14:38:42.985047Z",
"structure_string": "Mg1 H1 O2\n1.0\n2.982523 0.000000 -0.000000\n-0.000000 2.982523 -0.000000\n-0.000000 0.000000 4.087927\nMg H O\n1 1 2\ndirect\n0.499999 0.499999 0.545415 Mg\n0.000000 0.000000 0.841171 H\n0.000000 0.000000 0.599418 O\n0.499999 0.499999 0.056548 O\n",
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"elements": [
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"volume": 36.36392343795103,
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"formula_full": "Mg1 H1 O2",
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"spacegroup": 99
},
{
"id": "jvasp-48272",
"created_at": "2022-09-04T14:36:14.414748Z",
"updated_at": "2022-09-04T14:36:14.414768Z",
"structure_string": "Li2 Co4 O8\n1.0\n-2.820747 -1.628559 4.606259\n-2.820421 1.645257 -4.600156\n0.014624 -3.265185 -4.600156\nLi Co O\n2 4 8\ndirect\n0.500000 0.000001 0.500000 Li\n0.000000 0.000001 0.500000 Li\n0.500000 0.500001 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.737371 0.715555 0.759188 O\n0.709753 0.738539 0.238538 O\n0.262629 0.740813 0.784446 O\n0.732678 0.261463 0.761461 O\n0.267322 0.738539 0.238538 O\n0.737371 0.259190 0.215553 O\n0.290247 0.261463 0.761461 O\n0.262629 0.284448 0.240810 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 127.26549879497384,
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"formula_full": "Li2 Co4 O8",
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"spacegroup": 74
},
{
"id": "jvasp-111932",
"created_at": "2022-09-04T14:38:41.843499Z",
"updated_at": "2022-09-04T14:38:41.843519Z",
"structure_string": "Li3 Nb1 V4 O8\n1.0\n5.045924 0.025714 2.870372\n1.657410 4.766026 2.870372\n-0.081457 -0.058228 5.988878\nLi Nb V O\n3 1 4 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.499999 -0.000001 0.500001 Li\n-0.000000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.000000 V\n0.500000 -0.000000 0.000000 V\n-0.000000 0.500000 -0.000000 V\n0.499999 0.500000 0.500000 V\n0.245387 0.245387 0.251493 O\n0.755582 0.239860 0.260670 O\n0.239860 0.755583 0.260670 O\n0.754612 0.754613 0.748507 O\n0.751317 0.751318 0.244370 O\n0.244417 0.760140 0.739330 O\n0.760139 0.244417 0.739330 O\n0.248681 0.248682 0.755630 O\n",
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"density_atomic": 0.11000646056627351,
"volume": 145.4460030587093,
"volume_molar": 5.474351896243363,
"formula_full": "Li3 Nb1 V4 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-42170",
"created_at": "2022-09-04T14:36:41.073059Z",
"updated_at": "2022-09-04T14:36:41.073093Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n2.575062 4.413282 0.023014\n-2.575062 4.413282 -0.023014\n-1.630167 0.000000 9.583415\nLi Fe O F\n8 4 8 4\ndirect\n0.590434 0.590435 0.750000 Li\n0.231423 0.231424 0.750000 Li\n0.904551 0.904551 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.095448 0.095449 0.250000 Li\n0.409565 0.409565 0.250000 Li\n0.768576 0.768576 0.250000 Li\n0.499999 0.000000 0.500000 Li\n0.878536 0.310039 0.499333 Fe\n0.689960 0.121463 0.999334 Fe\n0.121463 0.689961 0.500667 Fe\n0.310039 0.878536 0.000667 Fe\n0.198402 0.945926 0.617617 O\n0.606362 0.874392 0.881201 O\n0.054074 0.801598 0.117617 O\n0.125608 0.393637 0.381201 O\n0.874392 0.606363 0.618800 O\n0.945925 0.198402 0.882384 O\n0.393637 0.125608 0.118799 O\n0.801597 0.054074 0.382384 O\n0.537903 0.290109 0.626575 F\n0.290109 0.537904 0.873426 F\n0.462096 0.709890 0.373425 F\n0.709890 0.462096 0.126575 F\n",
"nsites": 24,
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"density_atomic": 0.11001498533462148,
"volume": 218.15209925267564,
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"formula_full": "Li8 Fe4 O8 F4",
"formula_reduced": "Li2FeO2F",
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"spacegroup": 15
},
{
"id": "jvasp-42754",
"created_at": "2022-09-04T14:35:45.510748Z",
"updated_at": "2022-09-04T14:35:45.510774Z",
"structure_string": "Fe8 O14 F2\n1.0\n5.224155 0.007720 -0.035008\n1.535105 4.984751 -0.039975\n0.555257 0.406012 8.374707\nFe O F\n8 14 2\ndirect\n0.111283 0.128381 0.383549 Fe\n0.373071 0.390858 0.118322 Fe\n0.493014 0.500636 0.497486 Fe\n0.260798 0.261690 0.751345 Fe\n0.773985 0.723718 0.248132 Fe\n0.628178 0.629602 0.876204 Fe\n0.860131 0.861564 0.614748 Fe\n-0.001313 0.007206 0.011669 Fe\n0.697473 0.306645 0.998097 O\n0.945086 0.553403 0.747850 O\n0.301459 0.703604 0.999408 O\n0.799684 0.196311 0.504040 O\n0.552526 0.948134 0.748946 O\n0.973364 0.971701 0.227403 O\n0.718738 0.718144 0.467976 O\n0.531296 0.524060 0.274444 O\n0.472541 0.478558 0.721819 O\n0.781845 0.776896 0.029496 O\n0.276288 0.275994 0.527890 O\n0.188298 0.802465 0.501748 O\n0.064691 0.436754 0.250632 O\n0.224441 0.228717 0.972247 O\n0.449082 0.050297 0.249648 F\n0.024032 0.024654 0.776891 F\n",
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"volume": 218.14712774113562,
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},
{
"id": "jvasp-103911",
"created_at": "2022-09-04T14:37:02.426607Z",
"updated_at": "2022-09-04T14:37:02.426629Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.203639 0.222464 0.282306\n1.331856 4.206727 0.407243\n0.337049 0.186010 8.398806\nZn H C O\n1 6 5 4\ndirect\n0.168105 0.866499 0.276827 Zn\n0.863541 0.553042 0.648528 H\n0.431770 0.740554 0.604141 H\n0.739811 0.093174 0.809537 H\n0.605154 0.596110 0.950314 H\n0.324935 0.230392 0.744329 H\n0.207035 0.762430 0.871649 H\n0.706881 0.331206 0.475865 C\n0.634143 0.505639 0.626171 C\n0.526779 0.312735 0.774243 C\n0.398528 0.530315 0.911878 C\n0.246273 0.392996 0.062210 C\n0.523004 0.441928 0.358196 O\n0.960784 0.061390 0.474851 O\n0.344037 0.085023 0.089874 O\n0.026892 0.585196 0.153796 O\n",
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},
{
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"created_at": "2022-09-04T14:37:30.781911Z",
"updated_at": "2022-09-04T14:37:30.781925Z",
"structure_string": "Fe6 O10 F2\n1.0\n5.227634 0.026755 -0.031838\n1.567495 4.974861 -0.032461\n2.110959 1.535684 6.280586\nFe O F\n6 10 2\ndirect\n0.332255 0.350247 0.157424 Fe\n0.685522 0.638253 0.333656 Fe\n0.341211 0.350127 0.666647 Fe\n0.668257 0.669932 0.838589 Fe\n0.976726 0.994433 0.493887 Fe\n0.994184 0.002988 0.011262 Fe\n0.697135 0.308012 0.999348 O\n0.301163 0.702399 0.000451 O\n0.976621 0.351925 0.333455 O\n0.635743 0.034174 0.668419 O\n0.891791 0.892921 0.299239 O\n0.438068 0.432101 0.366945 O\n0.233008 0.235773 0.963004 O\n0.769957 0.765699 0.042029 O\n0.026057 0.639065 0.666193 O\n0.567040 0.569587 0.629013 O\n0.362871 0.963553 0.332119 F\n0.102381 0.098793 0.698324 F\n",
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"structure_string": "Li1 Ni3 O3 F1\n1.0\n2.879201 -0.000000 -0.000000\n-0.000000 2.879201 0.000000\n-0.000000 -0.000000 8.768648\nLi Ni O F\n1 3 3 1\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.255222 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.744778 Ni\n0.500000 0.500000 0.252416 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.747584 O\n0.000000 0.000000 0.000000 F\n",
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"spacegroup": 123
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{
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"created_at": "2022-09-04T14:37:06.470295Z",
"updated_at": "2022-09-04T14:37:06.470317Z",
"structure_string": "V2 O2\n1.0\n0.908360 2.569232 1.573327\n-3.209055 -2.269144 2.411593\n2.725082 0.000000 1.573327\nV O\n2 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500001 0.500001 0.499999 V\n0.750003 0.250007 0.750002 O\n0.249999 0.749994 0.249996 O\n",
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}
]
}