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{
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"results": [
{
"id": "jvasp-112826",
"created_at": "2022-09-04T14:38:42.862799Z",
"updated_at": "2022-09-04T14:38:42.862827Z",
"structure_string": "Li4 Mn5 Fe1 O12\n1.0\n4.863325 -0.030179 0.199254\n-2.422810 4.216969 0.199254\n0.410347 0.703965 9.930422\nLi Mn Fe O\n4 5 1 12\ndirect\n0.915389 0.245384 0.241145 Li\n0.754615 0.084609 0.758854 Li\n0.245384 0.915390 0.241145 Li\n0.084610 0.754615 0.758854 Li\n0.833233 0.166766 0.500000 Mn\n0.336752 0.663248 -0.000000 Mn\n0.663247 0.336752 -0.000000 Mn\n0.166767 0.833233 0.499999 Mn\n0.500000 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Fe\n-0.029864 0.627184 0.107151 O\n0.706907 0.706907 0.890695 O\n0.372816 0.029863 0.892848 O\n0.199089 0.536367 0.391559 O\n0.873443 0.873443 0.391294 O\n0.029864 0.372815 0.892848 O\n0.463633 0.800910 0.608440 O\n0.800910 0.463632 0.608440 O\n0.627184 -0.029864 0.107151 O\n0.293092 0.293092 0.109304 O\n0.536367 0.199089 0.391559 O\n0.126556 0.126556 0.608705 O\n",
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{
"id": "jvasp-45902",
"created_at": "2022-09-04T14:38:05.217042Z",
"updated_at": "2022-09-04T14:38:05.217062Z",
"structure_string": "Li1 Ti3 V1 O8\n1.0\n1.682381 -5.697265 0.001301\n-0.001115 -3.096149 5.069834\n-3.455497 -4.117536 -2.515233\nLi Ti V O\n1 3 1 8\ndirect\n0.000001 0.500000 0.500000 Li\n0.000001 0.499999 -0.000000 Ti\n0.500001 0.500000 -0.000000 Ti\n0.500001 0.000000 0.000000 Ti\n0.000001 0.999998 -0.000001 V\n0.469574 0.265221 0.795597 O\n0.482473 0.758770 0.789443 O\n0.969277 0.271983 0.789427 O\n0.969282 0.758755 0.789427 O\n0.030719 0.241244 0.210573 O\n0.030724 0.728017 0.210573 O\n0.517529 0.241230 0.210558 O\n0.530427 0.734778 0.204404 O\n",
"nsites": 13,
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"elements": [
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"Ti",
"V",
"O"
],
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"density_atomic": 0.08781827323418512,
"volume": 148.03297219626353,
"volume_molar": 6.857503043746656,
"formula_full": "Li1 Ti3 V1 O8",
"formula_reduced": "LiTi3VO8",
"formula_anonymous": "ABC3D8",
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"spacegroup": 166
},
{
"id": "jvasp-39141",
"created_at": "2022-09-04T14:37:58.794283Z",
"updated_at": "2022-09-04T14:37:58.794321Z",
"structure_string": "Mn3 Tl1\n1.0\n4.006745 -0.000000 0.000000\n0.000000 4.006745 -0.000000\n-0.000000 0.000000 4.006745\nMn Tl\n3 1\ndirect\n0.000000 0.499999 0.499999 Mn\n0.499999 0.000000 0.499999 Mn\n0.499999 0.499999 0.000000 Mn\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mn-Tl",
"density": 9.530872540627588,
"density_atomic": 0.06218489142549223,
"volume": 64.32430624716392,
"volume_molar": 9.684250662744212,
"formula_full": "Mn3 Tl1",
"formula_reduced": "Mn3Tl",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-35136",
"created_at": "2022-09-04T14:37:33.804870Z",
"updated_at": "2022-09-04T14:37:33.804893Z",
"structure_string": "Ce5 Zr3 O16\n1.0\n7.579588 0.038279 0.000000\n0.038279 7.579588 0.000000\n0.000000 0.000000 5.384335\nCe Zr O\n5 3 16\ndirect\n0.000000 0.500000 0.991146 Ce\n0.242860 0.757141 0.500000 Ce\n0.500000 0.000000 0.008855 Ce\n0.757141 0.242860 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Zr\n0.255703 0.255703 0.500000 Zr\n0.744297 0.744297 0.500000 Zr\n0.484661 0.745070 0.239283 O\n0.759525 0.523267 0.270798 O\n0.765303 0.021959 0.796389 O\n0.476734 0.240476 0.729203 O\n0.515340 0.254931 0.239283 O\n0.747817 0.973736 0.289870 O\n0.254931 0.515340 0.760719 O\n0.234697 0.978041 0.796390 O\n0.021959 0.765303 0.203611 O\n0.240476 0.476734 0.270798 O\n0.523267 0.759525 0.729203 O\n0.026265 0.252184 0.710131 O\n0.978041 0.234697 0.203611 O\n0.252184 0.026265 0.289870 O\n0.973736 0.747817 0.710131 O\n0.745070 0.484661 0.760718 O\n",
"nsites": 24,
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"elements": [
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"Zr",
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],
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"density": 6.604312173141587,
"density_atomic": 0.07758880209633713,
"volume": 309.322986713994,
"volume_molar": 7.7616106928970074,
"formula_full": "Ce5 Zr3 O16",
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"formula_anonymous": "A3B5C16",
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"spacegroup": 21
},
{
"id": "jvasp-110209",
"created_at": "2022-09-04T14:38:17.050713Z",
"updated_at": "2022-09-04T14:38:17.050734Z",
"structure_string": "Mn1 Cr2 Se3 S1\n1.0\n6.156738 -0.033337 2.988411\n5.084630 3.471753 2.988411\n0.014230 0.004353 6.292883\nMn Cr Se S\n1 2 3 1\ndirect\n0.998784 0.998779 0.985951 Mn\n0.744125 0.744122 0.238457 Cr\n0.261828 0.261826 0.760808 Cr\n0.123181 0.123180 0.206061 Se\n0.636289 0.636286 0.696527 Se\n0.369665 0.369664 0.297607 Se\n0.866138 0.866134 0.814586 S\n",
"nsites": 7,
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"elements": [
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"S"
],
"chemical_system": "Cr-Mn-S-Se",
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"density_atomic": 0.0516940880786453,
"volume": 135.41200280679064,
"volume_molar": 11.649573449942976,
"formula_full": "Mn1 Cr2 Se3 S1",
"formula_reduced": "MnCr2Se3S",
"formula_anonymous": "ABC2D3",
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"spacegroup": 8
},
{
"id": "jvasp-70735",
"created_at": "2022-09-04T14:36:18.938111Z",
"updated_at": "2022-09-04T14:36:18.938133Z",
"structure_string": "Ca1 Be1 Nb2\n1.0\n3.393491 0.000000 0.000000\n0.000000 3.393491 -0.000000\n-0.000000 0.000000 6.921655\nCa Be Nb\n1 1 2\ndirect\n0.500000 0.500000 0.730287 Ca\n0.000000 0.000000 0.431229 Be\n0.000000 0.000000 0.071858 Nb\n0.500000 0.500000 0.266627 Nb\n",
"nsites": 4,
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"elements": [
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"Be",
"Nb"
],
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"density": 4.893664609373247,
"density_atomic": 0.050183002169569134,
"volume": 79.70826429403205,
"volume_molar": 12.000359682848575,
"formula_full": "Ca1 Be1 Nb2",
"formula_reduced": "CaBeNb2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-37044",
"created_at": "2022-09-04T14:35:46.584570Z",
"updated_at": "2022-09-04T14:35:46.584597Z",
"structure_string": "Ti1 Fe2 As1\n1.0\n2.901284 2.901284 0.000000\n2.901284 0.000000 -2.901284\n-0.000000 2.901284 -2.901284\nTi Fe As\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Fe\n0.749999 0.749999 0.749999 Fe\n0.499999 0.499999 0.499999 As\n",
"nsites": 4,
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"elements": [
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"Fe",
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],
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"density": 7.971711725816822,
"density_atomic": 0.08189535442057662,
"volume": 48.842819330848144,
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"formula_full": "Ti1 Fe2 As1",
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"spacegroup": 225
},
{
"id": "jvasp-40060",
"created_at": "2022-09-04T14:37:46.484296Z",
"updated_at": "2022-09-04T14:37:46.484329Z",
"structure_string": "Ti2 Zn1 Re1\n1.0\n-0.000000 3.128111 3.128111\n3.128111 -0.000000 3.128111\n3.128111 3.128111 0.000000\nTi Zn Re\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Zn\n0.249999 0.249999 0.249999 Re\n",
"nsites": 4,
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"elements": [
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"Zn",
"Re"
],
"chemical_system": "Re-Ti-Zn",
"density": 9.421931416645425,
"density_atomic": 0.06534066185888947,
"volume": 61.21762293498727,
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"formula_full": "Ti2 Zn1 Re1",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-26126",
"created_at": "2022-09-04T14:38:35.339316Z",
"updated_at": "2022-09-04T14:38:35.339339Z",
"structure_string": "Pu3 Al9\n1.0\n5.706210 0.028303 5.581929\n2.366222 5.192556 5.581929\n0.043761 0.028303 7.982284\nPu Al\n3 9\ndirect\n0.000000 0.000000 0.000000 Pu\n0.218907 0.218907 0.218908 Pu\n0.781092 0.781092 0.781093 Pu\n0.500000 0.500000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 -0.000001 0.500000 Al\n0.289519 0.752460 0.289519 Al\n0.289519 0.289519 0.752460 Al\n0.752460 0.289519 0.289519 Al\n0.247540 0.710481 0.710481 Al\n0.710481 0.247540 0.710481 Al\n0.710480 0.710481 0.247540 Al\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Pu",
"density": 6.91212514563662,
"density_atomic": 0.05124047430626079,
"volume": 234.18986967756828,
"volume_molar": 11.752702998036433,
"formula_full": "Pu3 Al9",
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"spacegroup": 166
},
{
"id": "jvasp-44635",
"created_at": "2022-09-04T14:38:32.907785Z",
"updated_at": "2022-09-04T14:38:32.907802Z",
"structure_string": "Al3 Cr3 Sb2 O16\n1.0\n5.734118 0.013401 0.008665\n2.843046 4.979784 0.009786\n0.081421 0.044729 9.273125\nAl Cr Sb O\n3 3 2 16\ndirect\n0.165018 0.164961 0.795278 Al\n0.337291 0.832857 0.295935 Al\n0.832758 0.337424 0.295939 Al\n0.166615 0.657498 0.783972 Cr\n0.657570 0.166502 0.783849 Cr\n0.832444 0.832626 0.273487 Cr\n0.330462 0.330630 0.504822 Sb\n0.658153 0.658046 0.012385 Sb\n0.326932 0.834336 0.895960 O\n0.677067 0.677223 0.389628 O\n0.966073 0.526377 0.160678 O\n0.526322 0.966109 0.160652 O\n0.163258 0.163390 0.395447 O\n0.830661 0.830549 0.891432 O\n0.477373 0.042191 0.666334 O\n-0.001671 -0.001750 0.697604 O\n0.671054 0.167682 0.396761 O\n0.001079 0.001175 0.197885 O\n0.522180 0.522264 0.171698 O\n0.333210 0.333016 0.894329 O\n0.481798 0.481724 0.661040 O\n0.167512 0.671228 0.396792 O\n0.042226 0.477322 0.666397 O\n0.834426 0.326812 0.895980 O\n",
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"formula_full": "Al3 Cr3 Sb2 O16",
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},
{
"id": "jvasp-63287",
"created_at": "2022-09-04T14:35:59.436273Z",
"updated_at": "2022-09-04T14:35:59.436299Z",
"structure_string": "Ca2 B4 H16\n1.0\n4.263305 3.746715 0.050987\n-4.263305 3.746715 0.050987\n0.000000 3.873667 6.392578\nCa B H\n2 4 16\ndirect\n0.614672 0.385329 0.250000 Ca\n0.385329 0.614672 0.750001 Ca\n0.859371 0.564483 0.794937 B\n0.435519 0.140630 0.705064 B\n0.140630 0.435519 0.205064 B\n0.564483 0.859371 0.294937 B\n0.556602 -0.006148 0.769224 H\n0.006149 0.443399 0.730777 H\n0.352732 0.602115 0.082084 H\n0.397887 0.647269 0.417917 H\n0.647269 0.397887 0.917917 H\n0.602115 0.352732 0.582084 H\n0.678442 0.935953 0.386738 H\n0.935953 0.678442 0.886739 H\n0.321559 0.064048 0.613263 H\n-0.006149 0.556602 0.269224 H\n0.731345 0.844181 0.145747 H\n0.155820 0.268656 0.354253 H\n0.268656 0.155820 0.854254 H\n0.844181 0.731346 0.645748 H\n0.064048 0.321559 0.113262 H\n0.443399 0.006149 0.230777 H\n",
"nsites": 22,
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"formula_full": "Ca2 B4 H16",
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},
{
"id": "jvasp-63879",
"created_at": "2022-09-04T14:36:19.898352Z",
"updated_at": "2022-09-04T14:36:19.898366Z",
"structure_string": "Ca2 B4 H16\n1.0\n-0.000000 4.361789 6.407195\n3.679672 -0.000000 6.407195\n3.679672 4.361789 0.000000\nCa B H\n2 4 16\ndirect\n0.375001 0.375000 0.875000 Ca\n0.625001 0.625000 0.124999 Ca\n0.148027 0.148027 0.101973 B\n0.601974 0.601973 0.648026 B\n0.851974 0.851973 0.898026 B\n0.398027 0.398027 0.351973 B\n0.785950 0.528678 0.691058 H\n0.994315 0.191059 0.028677 H\n0.808942 0.005685 0.714051 H\n0.471323 0.214051 0.505685 H\n0.214052 0.471322 0.308941 H\n0.005686 0.808941 0.971322 H\n0.655981 0.938017 0.086700 H\n0.938018 0.655980 0.819300 H\n0.586701 0.319301 0.155980 H\n0.528679 0.785949 0.494314 H\n0.344020 0.061983 0.913299 H\n0.680700 0.413299 0.561983 H\n0.413300 0.680699 0.844019 H\n0.061983 0.344020 0.180699 H\n0.319301 0.586701 0.438017 H\n0.191059 0.994315 0.285948 H\n",
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"formula_full": "Ca2 B4 H16",
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}
]
}