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{
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{
"id": "jvasp-101764",
"created_at": "2022-09-04T14:37:02.236289Z",
"updated_at": "2022-09-04T14:37:02.236308Z",
"structure_string": "Fe4 O4\n1.0\n3.032430 0.056298 -0.028344\n-0.105922 4.970756 -1.707295\n0.051099 -0.047768 5.255883\nFe O\n4 4\ndirect\n0.500001 -0.000000 0.500001 Fe\n0.500001 0.500000 0.000001 Fe\n-0.000000 0.000000 -0.000001 Fe\n-0.000000 0.500000 0.499998 Fe\n0.000011 0.249995 0.750031 O\n0.500010 0.249995 0.250030 O\n-0.000009 0.750007 0.249967 O\n0.499990 0.750004 0.749970 O\n",
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{
"id": "jvasp-117063",
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"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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"Mn",
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],
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"density_atomic": 0.10124512126478749,
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"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
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{
"id": "jvasp-60771",
"created_at": "2022-09-04T14:36:01.302718Z",
"updated_at": "2022-09-04T14:36:01.302752Z",
"structure_string": "Co2 O4\n1.0\n2.822983 0.003142 0.005203\n1.408746 2.446265 0.001390\n1.389072 0.822417 8.589574\nCo O\n2 4\ndirect\n0.003817 0.997164 -0.000766 Co\n0.503557 0.497545 0.499275 Co\n0.634664 0.627689 0.107426 O\n0.206079 0.200393 0.390978 O\n0.801039 0.794691 0.607572 O\n0.372966 0.366645 0.891033 O\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.1012407348331553,
"volume": 59.264682441193244,
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"formula_full": "Co2 O4",
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"spacegroup": 166
},
{
"id": "jvasp-113981",
"created_at": "2022-09-04T14:38:47.756635Z",
"updated_at": "2022-09-04T14:38:47.756663Z",
"structure_string": "Na1 B1 C2\n1.0\n2.631803 0.000000 0.000000\n-0.000000 2.631803 -0.000000\n0.000000 0.000000 5.704300\nNa B C\n1 1 2\ndirect\n0.500000 0.500000 0.604945 Na\n0.000000 0.000000 0.056200 B\n0.000000 0.000000 0.319098 C\n0.500000 0.500000 0.029758 C\n",
"nsites": 4,
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"elements": [
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"B",
"C"
],
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"density_atomic": 0.10123970668291093,
"volume": 39.51018953984378,
"volume_molar": 5.948398071580471,
"formula_full": "Na1 B1 C2",
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"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-111131",
"created_at": "2022-09-04T14:38:51.278268Z",
"updated_at": "2022-09-04T14:38:51.278289Z",
"structure_string": "Fe4 O4\n1.0\n3.034097 0.009362 -0.028239\n-0.032283 4.943283 -1.786841\n0.050887 0.038191 5.254289\nFe O\n4 4\ndirect\n0.500001 -0.000000 0.500000 Fe\n0.000001 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500002 0.500000 -0.000000 Fe\n0.000001 0.250009 0.750005 O\n0.500000 0.250008 0.250004 O\n0.000001 0.749991 0.249995 O\n0.500002 0.749990 0.749996 O\n",
"nsites": 8,
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"elements": [
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"volume": 79.02085439377778,
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"spacegroup": 225
},
{
"id": "jvasp-54714",
"created_at": "2022-09-04T14:36:53.274856Z",
"updated_at": "2022-09-04T14:36:53.274885Z",
"structure_string": "H14 Br2 O6\n1.0\n6.246246 0.000000 -0.111750\n-0.099008 3.084081 5.642435\n-0.099008 -3.084081 5.642435\nH Br O\n14 2 6\ndirect\n0.454727 0.025551 0.810390 H\n0.253797 0.293745 0.037570 H\n0.367280 0.510009 0.065967 H\n0.796204 0.185318 0.344101 H\n0.744377 0.049674 0.189855 H\n0.296203 0.844102 0.685318 H\n0.035600 0.744958 0.678421 H\n0.535601 0.178421 0.244958 H\n0.753797 0.537570 0.793746 H\n0.867281 0.565967 0.010010 H\n0.104363 0.311710 0.325126 H\n0.954727 0.310390 0.525551 H\n0.604363 0.825126 0.811710 H\n0.244375 0.689856 0.549675 H\n0.498451 0.453131 0.576672 Br\n-0.001549 0.076672 0.953131 Br\n0.676717 0.080340 0.312653 O\n0.455882 0.855933 0.841216 O\n0.955883 0.341215 0.355932 O\n0.829766 0.652939 0.831767 O\n0.176716 0.812653 0.580340 O\n0.329766 0.331766 0.152938 O\n",
"nsites": 22,
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"elements": [
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"Br",
"O"
],
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"density": 2.0623955241834047,
"density_atomic": 0.10123195394211731,
"volume": 217.32268461971228,
"volume_molar": 5.948853623277248,
"formula_full": "H14 Br2 O6",
"formula_reduced": "H7BrO3",
"formula_anonymous": "AB3C7",
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"spacegroup": 9
},
{
"id": "jvasp-10487",
"created_at": "2022-09-04T14:37:10.801277Z",
"updated_at": "2022-09-04T14:37:10.801298Z",
"structure_string": "Li4 Np1 O5\n1.0\n4.003305 -0.000177 1.867408\n2.001487 4.728715 0.933614\n0.002479 -0.000101 5.219306\nLi Np O\n4 1 5\ndirect\n0.186642 0.229890 0.396842 Li\n0.583501 0.603157 0.229858 Li\n0.416499 0.396842 0.770143 Li\n0.813359 0.770109 0.603159 Li\n0.000000 0.000000 0.000000 Np\n0.500000 -0.000000 0.000000 O\n0.912508 0.375974 0.799015 O\n0.288499 0.798994 0.624026 O\n0.087493 0.624025 0.200985 O\n0.711501 0.201005 0.375975 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.795364483162402,
"density_atomic": 0.10123099969303227,
"volume": 98.7839696370034,
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"formula_full": "Li4 Np1 O5",
"formula_reduced": "Li4NpO5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 2.35713975,
"spacegroup": 87
},
{
"id": "jvasp-96934",
"created_at": "2022-09-04T14:36:02.521308Z",
"updated_at": "2022-09-04T14:36:02.521337Z",
"structure_string": "Na4 P4 H16 O20\n1.0\n7.345215 0.000000 0.000000\n0.000000 7.563727 0.000000\n0.000000 0.000000 7.823493\nNa P H O\n4 4 16 20\ndirect\n0.981331 0.502003 0.485345 Na\n0.481331 0.997998 0.985345 Na\n0.981331 0.002003 0.014655 Na\n0.481331 0.497998 0.514654 Na\n0.746531 0.375158 0.876696 P\n0.246531 0.124842 0.376696 P\n0.746531 0.875158 0.623304 P\n0.246531 0.624842 0.123304 P\n0.458710 0.448548 0.891001 H\n0.850122 0.210538 0.658174 H\n0.850122 0.710538 0.841826 H\n0.958710 0.051453 0.391001 H\n0.209840 0.694720 0.771179 H\n0.958710 0.551453 0.108998 H\n0.722577 0.720921 0.090445 H\n0.222577 0.779079 0.590445 H\n0.722577 0.220921 0.409555 H\n0.709841 0.305280 0.228821 H\n0.222577 0.279079 0.909555 H\n0.350122 0.289462 0.158174 H\n0.350122 0.789462 0.341826 H\n0.709841 0.805281 0.271179 H\n0.209840 0.194720 0.728821 H\n0.458710 0.948548 0.608998 H\n0.733884 0.721083 0.501668 O\n0.827623 0.544552 0.954884 O\n0.864641 0.333501 0.712948 O\n0.553591 0.425368 0.797408 O\n0.364641 0.166499 0.212948 O\n0.327622 0.955449 0.454884 O\n0.211455 0.663696 0.648112 O\n0.553591 0.925368 0.702592 O\n0.233884 0.278917 0.498331 O\n0.827623 0.044552 0.545115 O\n0.053591 0.074633 0.297408 O\n0.711455 0.336304 0.351888 O\n0.733884 0.221083 -0.001668 O\n0.864641 0.833501 0.787052 O\n0.211455 0.163696 0.851887 O\n0.053591 0.574633 0.202592 O\n0.233884 0.778917 0.001668 O\n0.364641 0.666500 0.287052 O\n0.711455 0.836304 0.148112 O\n0.327622 0.455449 0.045116 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.1087391381869156,
"density_atomic": 0.1012305555851219,
"volume": 434.65137325065507,
"volume_molar": 5.948935798278963,
"formula_full": "Na4 P4 H16 O20",
"formula_reduced": "NaPH4O5",
"formula_anonymous": "ABC4D5",
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"spacegroup": 33
},
{
"id": "jvasp-44786",
"created_at": "2022-09-04T14:38:11.172373Z",
"updated_at": "2022-09-04T14:38:11.172395Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184448 0.007013 0.042159\n2.579349 4.497277 -0.042159\n-0.129544 0.223288 10.172443\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.327078 0.656247 0.333562 Li\n0.343754 0.672922 0.833562 Li\n0.653995 0.335560 0.587108 Li\n0.664441 0.346006 0.087108 Li\n0.329238 0.006804 0.115326 Mn\n0.993197 0.670763 0.615326 Mn\n0.678538 0.003613 0.866973 Fe\n0.996388 0.321463 0.366973 Fe\n0.664061 0.000325 0.372885 B\n0.998256 0.668979 0.124240 B\n-0.000325 0.335940 0.872884 B\n0.331021 0.001745 0.624240 B\n0.752506 0.935668 0.084623 O\n0.064332 0.247495 0.584623 O\n0.257788 0.065660 0.897466 O\n0.016943 0.586456 0.839347 O\n0.577133 0.034551 0.652614 O\n0.274354 0.644854 0.138202 O\n0.355147 0.725646 0.638202 O\n0.644616 0.276384 0.385755 O\n0.723617 0.355384 0.885754 O\n0.413545 0.983058 0.339348 O\n0.965450 0.422867 0.152614 O\n0.934342 0.742212 0.397466 O\n",
"nsites": 24,
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],
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"formula_full": "Li4 Mn2 Fe2 B4 O12",
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{
"id": "jvasp-103738",
"created_at": "2022-09-04T14:36:43.864787Z",
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"structure_string": "Hf1 Mn1 N2\n1.0\n3.149248 -0.004021 -0.001171\n1.577594 0.908117 4.600121\n0.005369 0.003091 13.802706\nHf Mn N\n1 1 2\ndirect\n-0.000003 0.999977 0.499999 Hf\n-0.000002 0.999977 0.999998 Mn\n0.000000 -0.000046 0.256268 N\n0.000000 -0.000005 0.743734 N\n",
"nsites": 4,
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],
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"volume": 39.51683991954587,
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"formula_full": "Hf1 Mn1 N2",
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},
{
"id": "jvasp-43884",
"created_at": "2022-09-04T14:37:12.580460Z",
"updated_at": "2022-09-04T14:37:12.580476Z",
"structure_string": "Li6 Fe2 F12\n1.0\n2.486213 -4.306248 -0.000000\n2.486213 4.306248 -0.000000\n0.000000 0.000000 9.228066\nLi Fe F\n6 2 12\ndirect\n0.666666 0.333332 0.047725 Li\n0.000000 0.000000 0.750000 Li\n0.000000 0.000000 0.250000 Li\n0.666666 0.333332 0.452275 Li\n0.333332 0.666666 0.952276 Li\n0.333332 0.666666 0.547725 Li\n0.666666 0.333332 0.750000 Fe\n0.333332 0.666666 0.250000 Fe\n0.326187 0.359054 0.130420 F\n0.032867 0.359054 0.369580 F\n0.326186 0.967132 0.369580 F\n0.967132 0.326186 0.869580 F\n0.032866 0.673813 0.130420 F\n0.359054 0.032867 0.869580 F\n0.967132 0.640945 0.630420 F\n0.673812 0.640945 0.869580 F\n0.640945 0.967132 0.130420 F\n0.359054 0.326187 0.630420 F\n0.673813 0.032866 0.630420 F\n0.640945 0.673812 0.369580 F\n",
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"elements": [
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],
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"density_atomic": 0.10121664493600695,
"volume": 197.5959587738239,
"volume_molar": 5.9497533867156225,
"formula_full": "Li6 Fe2 F12",
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{
"id": "jvasp-40675",
"created_at": "2022-09-04T14:37:57.744731Z",
"updated_at": "2022-09-04T14:37:57.744763Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.884203 -0.000000 0.000000\n0.000000 6.217230 0.000000\n0.000000 0.000000 9.110425\nLi Fe Si O\n4 4 4 16\ndirect\n0.976560 0.250000 0.665879 Li\n0.523439 0.250000 0.165878 Li\n0.476560 0.750000 0.834122 Li\n0.023440 0.750000 0.334122 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.027251 0.250000 0.321975 Si\n0.472749 0.250000 0.821975 Si\n0.527250 0.750000 0.178025 Si\n0.972749 0.750000 0.678026 Si\n0.176874 0.032672 0.384455 O\n0.176874 0.467328 0.384455 O\n0.323126 0.032672 0.884455 O\n0.323126 0.467328 0.884455 O\n0.300745 0.750000 0.630841 O\n0.603080 0.750000 0.358328 O\n0.396919 0.250000 0.641673 O\n0.800745 0.250000 0.869159 O\n0.823125 0.532672 0.615546 O\n0.823125 0.967328 0.615546 O\n0.676874 0.532672 0.115545 O\n0.676874 0.967328 0.115545 O\n0.199255 0.750000 0.130841 O\n0.103080 0.250000 0.141673 O\n0.699254 0.250000 0.369159 O\n0.896919 0.750000 0.858328 O\n",
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],
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"volume": 276.6491098758584,
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"formula_full": "Li4 Fe4 Si4 O16",
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"spacegroup": 62
}
]
}