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{
"id": "jvasp-111140",
"created_at": "2022-09-04T14:38:37.742370Z",
"updated_at": "2022-09-04T14:38:37.742400Z",
"structure_string": "Ba1 Nd1 Co2 O6\n1.0\n3.880007 0.000000 0.000000\n0.000000 3.880007 0.000000\n0.000000 0.000000 7.649267\nBa Nd Co O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.750482 Co\n0.500000 0.500000 0.249518 Co\n0.500000 0.500000 -0.000000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.500000 0.774260 O\n0.500000 0.000000 0.774260 O\n-0.000000 0.500000 0.225740 O\n0.500000 0.000000 0.225740 O\n",
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{
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"structure_string": "Ba4 Ge4 Pb4 O16\n1.0\n6.265355 -0.000000 0.000000\n0.000000 7.647312 0.000000\n-0.000000 -0.000000 10.313548\nBa Ge Pb O\n4 4 4 16\ndirect\n0.475465 0.750153 0.788909 Ba\n0.975465 0.749847 0.211091 Ba\n0.024535 0.249847 0.288909 Ba\n0.524536 0.250153 0.711091 Ba\n0.518635 0.960169 0.089339 Ge\n0.018635 0.539831 0.910661 Ge\n0.981366 0.039831 0.589339 Ge\n0.481366 0.460169 0.410661 Ge\n0.565714 0.443016 0.091020 Pb\n0.065714 0.056983 0.908980 Pb\n0.934287 0.556983 0.591020 Pb\n0.434287 0.943016 0.408980 Pb\n0.798346 0.514919 0.801196 O\n0.298345 0.985081 0.198804 O\n0.410803 0.237870 0.447529 O\n0.910803 0.262130 0.552472 O\n0.089198 0.762130 0.947529 O\n0.589198 0.737869 0.052471 O\n0.256156 0.552630 0.334603 O\n0.937466 0.442197 0.060619 O\n0.243844 0.447370 0.834603 O\n0.743845 0.052630 0.165397 O\n0.562535 0.557803 0.560620 O\n0.062535 0.942197 0.439381 O\n0.201655 0.014919 0.698804 O\n0.437465 0.057803 0.939381 O\n0.756157 0.947369 0.665397 O\n0.701655 0.485081 0.301196 O\n",
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{
"id": "jvasp-112615",
"created_at": "2022-09-04T14:38:41.812433Z",
"updated_at": "2022-09-04T14:38:41.812449Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n9.147398 -0.028302 0.051510\n-7.301320 5.510574 0.051510\n-0.007504 -0.022286 4.229672\nZr Ti Pb O\n2 1 3 9\ndirect\n0.354975 0.686506 0.030490 Zr\n0.686506 0.354976 0.030490 Zr\n0.017955 0.017955 0.051471 Ti\n0.205797 0.890116 0.584577 Pb\n0.535852 0.535852 0.593532 Pb\n0.890118 0.205797 0.584577 Pb\n0.328668 0.169501 0.972358 O\n0.691285 0.850049 0.972151 O\n0.998775 0.486595 0.978776 O\n0.486595 0.998773 0.978776 O\n0.850050 0.691284 0.972151 O\n0.169502 0.328667 0.972358 O\n0.652287 0.332825 0.506231 O\n0.009145 0.009145 0.476166 O\n0.332825 0.652286 0.506231 O\n",
"nsites": 15,
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"density_atomic": 0.07063682631159993,
"volume": 212.35382141647426,
"volume_molar": 8.52549735662607,
"formula_full": "Zr2 Ti1 Pb3 O9",
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{
"id": "jvasp-119634",
"created_at": "2022-09-04T14:38:36.436622Z",
"updated_at": "2022-09-04T14:38:36.436642Z",
"structure_string": "Rb2 Yb2 Zn2 Te6\n1.0\n8.579346 0.000097 0.000000\n-7.569983 4.037391 0.000000\n-0.000000 -0.000000 11.808325\nYb Rb Zn Te\n2 2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.262405 0.737595 0.250000 Rb\n0.737596 0.262405 0.750000 Rb\n0.547346 0.452655 0.250000 Zn\n0.452655 0.547345 0.750000 Zn\n0.635425 0.364577 0.061097 Te\n0.364577 0.635424 0.938902 Te\n0.364577 0.635424 0.561097 Te\n0.635425 0.364577 0.438902 Te\n0.942387 0.057615 0.250000 Te\n0.057614 0.942386 0.750000 Te\n",
"nsites": 12,
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-116838",
"created_at": "2022-09-04T14:38:46.070123Z",
"updated_at": "2022-09-04T14:38:46.070153Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.464102 0.043994 1.753722\n0.265945 6.458778 1.753722\n0.007665 0.007406 5.591682\nTi Mn V O\n1 1 4 12\ndirect\n0.086290 0.913710 0.499999 Ti\n0.915645 0.084354 -0.000000 Mn\n0.803102 0.604437 0.009932 V\n0.610818 0.801119 0.509490 V\n0.395563 0.196898 -0.009933 V\n0.198881 0.389183 0.490509 V\n0.182403 0.028003 0.108469 O\n0.383575 0.332777 0.675712 O\n0.365101 0.922332 0.497290 O\n0.333970 0.387101 0.176479 O\n0.667223 0.616425 0.324287 O\n0.817599 0.971089 0.373461 O\n0.612899 0.666030 0.823520 O\n0.077669 0.634900 0.502709 O\n0.905761 0.357405 0.025148 O\n0.971997 0.817597 0.891530 O\n0.642594 0.094240 0.974852 O\n0.028910 0.182402 0.626538 O\n",
"nsites": 18,
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"elements": [
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"O"
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"volume": 233.221686671683,
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"formula_full": "Ti1 Mn1 V4 O12",
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"formula_anonymous": "ABC4D12",
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{
"id": "jvasp-111891",
"created_at": "2022-09-04T14:38:42.050505Z",
"updated_at": "2022-09-04T14:38:42.050532Z",
"structure_string": "Li16 Co2 O10 F2\n1.0\n5.242851 0.061337 0.526847\n-0.243894 5.666584 0.768663\n0.069022 -0.067978 8.508974\nLi Co O F\n16 2 10 2\ndirect\n0.345658 0.234781 0.120872 Li\n0.141882 0.275478 0.381361 Li\n0.345116 0.914350 0.449965 Li\n0.845165 0.414369 0.949945 Li\n0.810879 0.057174 0.285441 Li\n0.310911 0.557160 0.785454 Li\n0.019142 0.318493 0.662249 Li\n0.519145 0.818459 0.162280 Li\n0.641931 0.775497 0.881361 Li\n0.505905 0.151975 0.859675 Li\n0.183494 0.942349 0.705020 Li\n0.683468 0.442305 0.204980 Li\n0.666969 0.099346 0.562519 Li\n0.167009 0.599325 0.062479 Li\n0.845667 0.734809 0.620821 Li\n0.005820 0.651984 0.359560 Li\n0.987124 -0.000391 0.974939 Co\n0.487082 0.499595 0.474925 Co\n0.329956 0.198808 0.557546 O\n0.829991 0.698819 0.057553 O\n0.797389 0.345854 0.405997 O\n0.297433 0.845871 0.906011 O\n0.190252 0.647975 0.580899 O\n0.833447 0.013392 0.747782 O\n0.671743 0.798908 0.432737 O\n0.171799 0.298922 0.932780 O\n0.333423 0.513349 0.247769 O\n0.690250 0.147998 0.080889 O\n0.670999 0.501546 0.773087 F\n0.170952 0.001493 0.273095 F\n",
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"elements": [
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"volume": 253.0007530532111,
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"formula_full": "Li16 Co2 O10 F2",
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{
"id": "jvasp-112511",
"created_at": "2022-09-04T14:38:41.947398Z",
"updated_at": "2022-09-04T14:38:41.947424Z",
"structure_string": "Li3 V3 C6 O18\n1.0\n7.929862 0.000000 0.000000\n-3.964931 6.867462 0.000000\n-0.000000 -0.000000 5.218913\nLi V C O\n3 3 6 18\ndirect\n0.000000 0.333298 -0.000000 Li\n0.666702 0.666702 -0.000000 Li\n0.333298 -0.000000 -0.000000 Li\n0.000000 0.666647 0.500000 V\n0.333353 0.333353 0.500000 V\n0.666647 -0.000000 0.500000 V\n0.666667 0.333333 0.739657 C\n0.666667 0.333333 0.260275 C\n0.000000 0.000000 0.260323 C\n0.333333 0.666666 0.260342 C\n0.333333 0.666666 0.739724 C\n0.000000 0.000000 0.739677 C\n0.477679 0.244411 0.261827 O\n0.755589 0.233268 0.261827 O\n0.766732 0.522321 0.261827 O\n0.577759 0.144352 0.738116 O\n0.911093 0.811017 0.738130 O\n0.811017 0.911093 0.261869 O\n0.566593 0.422241 0.738116 O\n0.422241 0.566593 0.261884 O\n0.144352 0.577759 0.261884 O\n0.522321 0.766732 0.738172 O\n0.244411 0.477679 0.738172 O\n0.433407 0.855648 0.261884 O\n0.100076 0.188983 0.261869 O\n0.855648 0.433407 0.738116 O\n0.233268 0.755589 0.738172 O\n0.088907 0.899924 0.261869 O\n0.188983 0.100076 0.738130 O\n0.899924 0.088907 0.738130 O\n",
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"density_atomic": 0.10555511980573944,
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"formula_full": "Li3 V3 C6 O18",
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"spacegroup": 149
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{
"id": "jvasp-55252",
"created_at": "2022-09-04T14:38:36.658728Z",
"updated_at": "2022-09-04T14:38:36.658748Z",
"structure_string": "Na6 Ca4 Ta2 O12\n1.0\n5.689418 0.004779 -1.052084\n-2.242835 5.228689 -1.052084\n0.000919 0.001396 10.388096\nNa Ca Ta O\n6 4 2 12\ndirect\n0.787900 0.537899 0.075798 Na\n0.625001 0.375001 0.750001 Na\n0.537900 0.787899 0.575798 Na\n0.212102 0.462102 0.924203 Na\n0.462102 0.212102 0.424203 Na\n0.375001 0.625000 0.250001 Na\n0.705563 0.955563 0.911124 Ca\n0.044439 0.294439 0.588877 Ca\n0.294439 0.044439 0.088877 Ca\n0.955563 0.705562 0.411124 Ca\n0.875001 0.125000 0.250001 Ta\n0.125001 0.875001 0.750001 Ta\n0.088539 0.911463 0.250001 O\n0.838445 0.581085 0.602256 O\n0.418916 0.161557 0.897745 O\n0.581086 0.838444 0.102256 O\n0.736190 0.978830 0.397745 O\n0.161557 0.418916 0.397745 O\n0.021171 0.263812 0.102256 O\n0.338539 0.661463 0.750001 O\n0.911463 0.088539 0.750001 O\n0.661463 0.338538 0.250001 O\n0.263812 0.021171 0.602256 O\n0.978831 0.736189 0.897746 O\n",
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"formula_full": "Na6 Ca4 Ta2 O12",
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{
"id": "jvasp-117063",
"created_at": "2022-09-04T14:38:46.035202Z",
"updated_at": "2022-09-04T14:38:46.035220Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n5.030797 -0.028690 -2.874912\n-3.318999 9.521115 -0.060554\n-0.026101 0.028898 5.794263\nLi Mn V O\n4 2 6 16\ndirect\n0.122106 0.183137 0.061046 Li\n0.130653 0.695951 0.565298 Li\n0.877896 0.316867 0.438955 Li\n0.869357 0.804055 0.934708 Li\n0.499998 0.250001 0.749998 Mn\n0.499994 0.749990 0.249997 Mn\n-0.012944 -0.002161 0.493547 V\n0.012945 0.502163 0.006452 V\n0.504271 -0.002152 0.493591 V\n0.504289 -0.002160 0.010763 V\n0.495712 0.502162 0.489237 V\n0.495729 0.502155 0.006411 V\n0.262465 0.625014 0.899828 O\n0.737787 0.381792 0.644007 O\n0.737589 0.875008 0.137408 O\n0.737777 0.381784 0.093752 O\n0.737527 0.874983 0.600161 O\n0.262220 0.118214 0.406246 O\n0.262210 0.118206 0.855993 O\n0.264010 0.896079 0.632054 O\n0.711983 0.118214 0.856001 O\n0.725173 0.625014 0.362549 O\n0.735991 0.603924 0.867948 O\n0.744235 0.116378 0.372132 O\n0.274845 0.874983 0.137461 O\n0.255766 0.383625 0.127869 O\n0.262403 0.624989 0.362597 O\n0.288018 0.381785 0.644000 O\n",
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"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
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{
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"created_at": "2022-09-04T14:38:36.738384Z",
"updated_at": "2022-09-04T14:38:36.738406Z",
"structure_string": "Na1 Mn1 Cu1 Se2\n1.0\n4.116860 -0.000000 0.000000\n-2.058430 3.565306 0.000000\n-0.000000 -0.000000 7.122095\nNa Mn Cu Se\n1 1 1 2\ndirect\n0.666667 0.333334 0.986835 Na\n0.333334 0.666667 0.394050 Mn\n0.000000 0.000000 0.623072 Cu\n0.000000 0.000000 0.255535 Se\n0.333334 0.666667 0.740506 Se\n",
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"volume": 104.53715362177513,
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"formula_full": "Na1 Mn1 Cu1 Se2",
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"spacegroup": 156
},
{
"id": "jvasp-119694",
"created_at": "2022-09-04T14:38:36.837384Z",
"updated_at": "2022-09-04T14:38:36.837401Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n4.944620 0.073680 -0.182057\n-0.918849 4.729979 -1.227666\n0.213817 -0.206145 5.701328\nLi Mn Co O\n4 2 2 8\ndirect\n0.750001 0.500037 0.124959 Li\n0.750000 0.499982 0.624986 Li\n0.253863 0.493915 0.369050 Li\n0.246124 0.506085 0.880991 Li\n0.499779 -0.000052 0.749661 Mn\n0.000219 0.000052 0.500340 Mn\n-0.000200 0.000098 0.000762 Co\n0.500211 -0.000097 0.249242 Co\n0.870923 0.226932 0.805566 O\n0.629075 0.773078 0.444433 O\n0.873428 0.221182 0.307967 O\n0.626569 0.778813 0.942030 O\n0.373333 0.221708 0.052869 O\n0.126682 0.778288 0.197130 O\n0.371084 0.226158 0.557876 O\n0.128916 0.773829 0.692130 O\n",
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"volume": 132.60727906258435,
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"formula_full": "Li4 Mn2 Co2 O8",
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},
{
"id": "jvasp-49229",
"created_at": "2022-09-04T14:38:36.463768Z",
"updated_at": "2022-09-04T14:38:36.463798Z",
"structure_string": "Ca4 Al6 Te1 O12\n1.0\n7.524552 0.000000 -2.660331\n-3.762276 6.516453 -2.660331\n-0.000000 -0.000000 7.980993\nCa Al Te O\n4 6 1 12\ndirect\n0.610947 -0.000000 -0.000000 Ca\n0.000000 0.000000 0.610947 Ca\n0.389052 0.389053 0.389053 Ca\n-0.000000 0.610947 -0.000000 Ca\n0.499999 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.749999 0.500000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.249999 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Te\n0.416028 0.715181 -0.000000 O\n-0.000000 0.416028 0.715181 O\n0.715181 0.416028 -0.000000 O\n-0.000001 0.715181 0.416028 O\n0.700846 0.284818 0.284818 O\n0.284818 0.700847 0.284818 O\n0.715181 0.000000 0.416028 O\n0.299153 0.583971 0.583971 O\n0.583971 0.299153 0.583971 O\n0.284818 0.284818 0.700847 O\n0.583971 0.583971 0.299153 O\n0.416028 0.000000 0.715181 O\n",
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"elements": [
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],
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"density_atomic": 0.0587731531535847,
"volume": 391.33513799909474,
"volume_molar": 10.246414284193797,
"formula_full": "Ca4 Al6 Te1 O12",
"formula_reduced": "Ca4Al6TeO12",
"formula_anonymous": "AB4C6D12",
"energy_above_hull": 1.9769529672463768,
"spacegroup": 217
}
]
}