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{
"id": "jvasp-120568",
"created_at": "2022-09-04T14:38:46.040065Z",
"updated_at": "2022-09-04T14:38:46.040089Z",
"structure_string": "Li8 Cr4 O8\n1.0\n4.631364 0.084794 -0.861140\n-1.286175 6.528788 -0.061045\n0.081271 0.039900 6.653932\nLi Cr O\n8 4 8\ndirect\n0.749959 0.957805 0.542201 Li\n0.000037 0.707800 0.292195 Li\n0.500038 0.207799 0.792195 Li\n0.249959 0.457805 0.042201 Li\n0.000039 0.292195 0.707799 Li\n0.249961 0.042200 0.457804 Li\n0.749961 0.542201 0.957805 Li\n0.500039 0.792195 0.207800 Li\n0.749973 0.249988 0.249989 Cr\n0.000026 0.000010 0.000012 Cr\n0.500026 0.500010 0.500006 Cr\n0.249970 0.749994 0.749992 Cr\n0.625003 0.229132 0.520873 O\n0.875004 0.979134 0.270871 O\n0.375004 0.479131 0.770873 O\n0.125006 0.729132 0.020871 O\n0.124996 0.020867 0.729127 O\n0.374994 0.770866 0.479129 O\n0.874994 0.270866 0.979128 O\n0.624991 0.520867 0.229129 O\n",
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{
"id": "jvasp-115310",
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"updated_at": "2022-09-04T14:38:46.038996Z",
"structure_string": "Sr1 S1 O2\n1.0\n3.698991 0.000000 0.000000\n0.000000 3.698991 0.000000\n0.000000 0.000000 4.714551\nSr S O\n1 1 2\ndirect\n0.500000 0.500000 0.524993 Sr\n0.000000 0.000000 0.053355 S\n0.000000 0.000000 0.405675 O\n0.500000 0.500000 0.025978 O\n",
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"formula_full": "Sr1 S1 O2",
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"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"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",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.10124512126478749,
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"volume_molar": 5.9480799516751315,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-117552",
"created_at": "2022-09-04T14:38:46.032385Z",
"updated_at": "2022-09-04T14:38:46.032407Z",
"structure_string": "Ba1 C3\n1.0\n4.186457 -0.105652 0.373247\n-0.119437 -2.783974 0.546230\n-0.616807 0.477687 -5.047158\nBa C\n1 3\ndirect\n0.709483 -0.009459 0.018256 Ba\n0.332557 0.656889 0.350454 C\n0.149688 0.755316 0.547410 C\n0.075745 0.314870 0.667403 C\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ba1 C3",
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"spacegroup": 8
},
{
"id": "jvasp-112970",
"created_at": "2022-09-04T14:38:46.030627Z",
"updated_at": "2022-09-04T14:38:46.030654Z",
"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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"elements": [
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"Ge",
"Pb",
"O"
],
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"density": 6.467555587669123,
"density_atomic": 0.056662462481382535,
"volume": 494.15430911072565,
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"formula_full": "Ba4 Ge4 Pb4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-107211",
"created_at": "2022-09-04T14:38:46.030067Z",
"updated_at": "2022-09-04T14:38:46.030094Z",
"structure_string": "Pm1 Hg3\n1.0\n4.488212 0.000000 2.591270\n1.496071 4.231527 2.591270\n-0.000000 0.000000 5.182541\nPm Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Hg\n0.749999 0.750001 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 12.598612974248367,
"density_atomic": 0.04063935119938143,
"volume": 98.42676819262026,
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"formula_full": "Pm1 Hg3",
"formula_reduced": "PmHg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-116869",
"created_at": "2022-09-04T14:38:46.017553Z",
"updated_at": "2022-09-04T14:38:46.017580Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.817048 0.000142 2.476994\n-2.414046 5.568852 1.469493\n-0.011345 0.000543 5.417085\nLi Fe P O\n2 2 2 8\ndirect\n0.437095 0.249976 0.436971 Li\n0.187095 0.750021 0.186933 Li\n0.808247 0.249994 0.808198 Fe\n0.558253 0.750004 0.558195 Fe\n0.129492 0.250010 0.129512 P\n0.879488 0.749988 0.879526 P\n0.797735 0.090977 0.245908 O\n0.322551 0.103675 0.133980 O\n0.737769 0.603720 0.218889 O\n0.836728 0.590899 0.706931 O\n0.134052 0.396292 0.322587 O\n0.245822 0.409085 0.797819 O\n0.706788 0.909039 0.836874 O\n0.218886 0.896309 0.737666 O\n",
"nsites": 14,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.6016757540417657,
"density_atomic": 0.09624184042295238,
"volume": 145.46687738383264,
"volume_molar": 6.257300082307863,
"formula_full": "Li2 Fe2 P2 O8",
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},
{
"id": "jvasp-117056",
"created_at": "2022-09-04T14:38:46.015921Z",
"updated_at": "2022-09-04T14:38:46.015948Z",
"structure_string": "Sr10 Mn1 N8\n1.0\n10.520505 0.065425 4.641378\n1.103918 4.757246 -0.000000\n-0.041239 0.009569 8.447312\nSr Mn N\n10 1 8\ndirect\n0.414113 0.792945 0.714661 Sr\n0.388280 0.805862 0.140130 Sr\n0.190622 0.404690 0.059894 Sr\n0.809377 0.595312 0.940106 Sr\n0.287146 0.356427 0.470811 Sr\n0.611719 0.194140 0.859870 Sr\n0.943030 0.028486 0.225963 Sr\n0.056969 0.971516 0.774038 Sr\n0.585887 0.207057 0.285340 Sr\n0.712853 0.643575 0.529190 Sr\n-0.000000 0.500000 0.500000 Mn\n0.960501 0.519750 0.323932 N\n0.185048 0.907477 0.961707 N\n0.814951 0.092525 0.038293 N\n0.390532 0.804734 0.440145 N\n0.609467 0.195268 0.559855 N\n0.611383 0.694309 0.859517 N\n0.388616 0.305693 0.140484 N\n0.039498 0.480252 0.676068 N\n",
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"volume": 423.12589140270967,
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"spacegroup": 12
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{
"id": "jvasp-112997",
"created_at": "2022-09-04T14:38:46.014560Z",
"updated_at": "2022-09-04T14:38:46.014590Z",
"structure_string": "Y6 Rh1 I10\n1.0\n7.559540 -0.027024 -0.940423\n-2.851130 8.671102 -2.866104\n-0.008835 -0.037080 9.588477\nY Rh I\n6 1 10\ndirect\n0.526366 0.210553 0.412188 Y\n0.473633 0.789448 0.587813 Y\n0.143766 0.370504 0.330838 Y\n0.856233 0.629497 0.669163 Y\n0.613069 0.537952 0.255529 Y\n0.386931 0.462049 0.744472 Y\n0.500000 0.500000 0.500001 Rh\n0.950966 0.311783 0.594043 I\n0.049033 0.688217 0.405958 I\n0.290352 0.769047 0.859230 I\n0.709648 0.230953 0.140772 I\n0.866433 0.964200 0.777381 I\n0.229265 0.409882 0.031914 I\n0.411291 0.127018 0.685312 I\n0.133567 0.035800 0.222620 I\n0.770735 0.590118 0.968087 I\n0.588708 0.872982 0.314689 I\n",
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{
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"created_at": "2022-09-04T14:38:46.006496Z",
"updated_at": "2022-09-04T14:38:46.006526Z",
"structure_string": "Sn1 S1 O1\n1.0\n4.413770 -0.000000 -0.000000\n-2.206885 3.822437 0.000000\n-0.000000 -0.000000 3.104571\nSn S O\n1 1 1\ndirect\n0.666667 0.333334 0.000000 Sn\n0.333333 0.666668 0.000000 S\n0.000000 0.000000 0.000000 O\n",
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},
{
"id": "jvasp-115509",
"created_at": "2022-09-04T14:38:46.005510Z",
"updated_at": "2022-09-04T14:38:46.005531Z",
"structure_string": "Sc1 B1 O2\n1.0\n3.115545 -0.000000 0.000000\n-0.000000 3.115545 0.000000\n-0.000000 -0.000000 4.158918\nSc B O\n1 1 2\ndirect\n0.499999 0.499999 0.441350 Sc\n0.000000 0.000000 -0.031145 B\n0.000000 0.000000 0.636308 O\n0.499999 0.499999 0.963478 O\n",
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},
{
"id": "jvasp-117176",
"created_at": "2022-09-04T14:38:46.004547Z",
"updated_at": "2022-09-04T14:38:46.004573Z",
"structure_string": "Tb6 B14 Mo2\n1.0\n8.209484 0.007131 0.000000\n-7.465742 3.414434 0.000000\n0.000000 0.000000 9.485498\nTb B Mo\n6 14 2\ndirect\n0.256097 0.743902 0.250000 Tb\n0.743902 0.256097 0.750000 Tb\n0.606409 0.393590 0.061099 Tb\n0.393590 0.606408 0.938901 Tb\n0.393590 0.606408 0.561099 Tb\n0.606409 0.393590 0.438901 Tb\n0.957863 0.042137 0.750000 B\n0.042136 0.957862 0.250000 B\n0.865220 0.134779 0.352714 B\n0.134779 0.865219 0.647286 B\n0.134779 0.865219 0.852714 B\n0.865220 0.134779 0.147286 B\n0.772983 0.227016 0.466949 B\n0.772983 0.227016 0.033051 B\n0.227016 0.772982 0.966949 B\n0.979710 0.020289 0.407518 B\n0.020289 0.979709 0.592482 B\n0.020289 0.979709 0.907519 B\n0.979710 0.020289 0.092482 B\n0.227016 0.772982 0.533051 B\n0.445865 0.554133 0.250000 Mo\n0.554133 0.445865 0.750000 Mo\n",
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],
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}
]
}