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{
"id": "jvasp-112280",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.821930 -0.040748 0.267358\n-0.000828 4.864060 0.737525\n0.067410 0.208889 14.436653\nLi Mn Co O\n7 2 3 12\ndirect\n0.091030 0.418528 0.817339 Li\n0.743228 0.762733 0.514699 Li\n0.412113 0.079397 0.175876 Li\n0.595904 0.909154 0.807534 Li\n0.246717 0.252837 0.507681 Li\n0.912089 0.579320 0.175917 Li\n0.168327 0.833515 0.663607 Li\n-0.000463 -0.004152 0.001162 Mn\n0.499601 0.496489 0.001032 Mn\n0.332082 0.669414 0.335112 Co\n0.831969 0.169044 0.335334 Co\n0.668263 0.334432 0.663776 Co\n0.797543 0.470026 0.403741 O\n0.536194 0.197709 0.928373 O\n0.205390 0.526247 0.590011 O\n0.869327 0.872079 0.261105 O\n0.036688 0.699146 0.927394 O\n0.707042 0.069751 0.586462 O\n0.369244 0.371232 0.261277 O\n0.628588 0.599157 0.742826 O\n0.296994 0.968090 0.404812 O\n0.960923 0.292627 0.077847 O\n0.130331 0.141127 0.739126 O\n0.460864 0.792098 0.077959 O\n",
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{
"id": "jvasp-117435",
"created_at": "2022-09-04T14:38:27.441964Z",
"updated_at": "2022-09-04T14:38:27.441983Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n4.440173 -0.025613 -0.000049\n-0.166395 11.446259 -0.000070\n0.000068 0.000031 4.780455\nLi V O F\n4 4 4 12\ndirect\n0.010869 0.055372 0.253292 Li\n0.989128 0.944628 0.746709 Li\n0.510870 0.555373 0.246707 Li\n0.489130 0.444628 0.753289 Li\n0.030352 0.684843 0.724265 V\n0.969648 0.315156 0.275735 V\n0.469645 0.815156 0.224266 V\n0.530352 0.184843 0.775736 V\n0.740743 0.298325 0.565503 O\n0.759256 0.201675 0.065503 O\n0.240743 0.798325 0.934495 O\n0.259254 0.701675 0.434495 O\n0.747090 0.931536 0.092202 F\n0.237905 0.193529 0.428113 F\n0.252908 0.068464 0.907798 F\n0.259432 0.933128 0.413002 F\n0.240565 0.566871 0.913001 F\n0.247091 0.431536 0.407797 F\n0.262097 0.306471 0.928112 F\n0.737903 0.693529 0.071888 F\n0.759433 0.433129 0.086995 F\n0.752907 0.568464 0.592199 F\n0.740566 0.066871 0.586997 F\n0.762094 0.806472 0.571887 F\n",
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{
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"created_at": "2022-09-04T14:38:27.099264Z",
"updated_at": "2022-09-04T14:38:27.099282Z",
"structure_string": "Ba4 Be4 F16\n1.0\n5.312117 -0.000000 0.000000\n0.000000 7.088717 0.000000\n0.000000 0.000000 8.944869\nBa Be F\n4 4 16\ndirect\n0.250000 0.155320 0.186583 Ba\n0.750000 0.844680 0.813417 Ba\n0.750000 0.655321 0.313417 Ba\n0.250000 0.344680 0.686583 Ba\n0.250000 0.807457 0.555153 Be\n0.250000 0.692543 0.055153 Be\n0.750000 0.307457 0.944847 Be\n0.750000 0.192543 0.444847 Be\n0.488196 0.678764 0.579725 F\n0.988196 0.321237 0.420275 F\n0.250000 0.537495 0.178447 F\n0.750000 0.462505 0.821553 F\n0.750000 0.037495 0.321553 F\n0.250000 0.962505 0.678447 F\n0.250000 0.623025 0.890692 F\n0.988196 0.178764 0.920275 F\n0.750000 0.123024 0.609308 F\n0.250000 0.876976 0.390692 F\n0.011805 0.821237 0.079725 F\n0.511805 0.321237 0.420275 F\n0.011805 0.678764 0.579725 F\n0.488196 0.821237 0.079725 F\n0.750000 0.376976 0.109308 F\n0.511805 0.178764 0.920275 F\n",
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{
"id": "jvasp-117370",
"created_at": "2022-09-04T14:38:27.091519Z",
"updated_at": "2022-09-04T14:38:27.091542Z",
"structure_string": "Sr6 Mg1 Mo3 O14\n1.0\n10.763560 -0.058028 0.000000\n-9.292300 5.432379 0.000000\n-0.000000 -0.000000 5.572007\nSr Mg Mo O\n6 1 3 14\ndirect\n0.494755 0.505245 -0.000000 Sr\n0.994739 0.005260 0.500000 Sr\n0.687906 0.312094 -0.000000 Sr\n0.188324 0.811676 0.500000 Sr\n0.815290 0.184709 0.500000 Sr\n0.315563 0.684437 -0.000000 Sr\n0.399599 0.600401 0.500000 Mg\n0.904563 0.095436 -0.000000 Mo\n0.097223 0.902777 -0.000000 Mo\n0.595529 0.404471 0.500000 Mo\n0.195568 0.804432 -0.000000 O\n0.695757 0.304243 0.500000 O\n0.300741 0.699259 0.500000 O\n0.806720 0.193280 -0.000000 O\n0.845569 0.652217 0.249886 O\n0.347783 0.154431 0.750114 O\n0.149042 0.339222 0.244032 O\n0.845569 0.652217 0.750114 O\n0.660778 0.850958 0.244032 O\n0.149042 0.339222 0.755969 O\n0.501788 0.498212 0.500000 O\n0.660778 0.850958 0.755969 O\n0.347783 0.154431 0.249886 O\n0.999592 0.000408 -0.000000 O\n",
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{
"id": "jvasp-25578",
"created_at": "2022-09-04T14:38:13.995997Z",
"updated_at": "2022-09-04T14:38:13.996023Z",
"structure_string": "Hg8 Se4 O12\n1.0\n7.003708 0.000000 3.474640\n3.068316 7.991693 2.611189\n-0.076163 -0.048978 8.949404\nHg Se O\n8 4 12\ndirect\n0.367169 0.224456 0.560858 Hg\n0.652484 0.439141 0.775543 Hg\n0.847518 0.224456 0.560858 Hg\n0.152484 0.775544 0.439141 Hg\n0.867169 0.560858 0.224456 Hg\n0.632833 0.775544 0.439141 Hg\n0.347518 0.560858 0.224456 Hg\n0.132832 0.439141 0.775544 Hg\n0.696872 0.770549 0.835708 Se\n0.196872 0.835708 0.770549 Se\n0.303130 0.229450 0.164291 Se\n0.803130 0.164291 0.229450 Se\n0.386384 0.921316 0.652002 O\n0.040299 0.921316 0.652002 O\n0.175330 0.288160 0.361180 O\n0.540299 0.652002 0.921316 O\n0.675331 0.361180 0.288160 O\n0.824671 0.711839 0.638819 O\n0.959703 0.078683 0.347997 O\n0.613618 0.078683 0.347997 O\n0.113618 0.347997 0.078683 O\n0.886384 0.652002 0.921316 O\n0.324671 0.638819 0.711839 O\n0.459703 0.347997 0.078683 O\n",
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{
"id": "jvasp-44759",
"created_at": "2022-09-04T14:38:09.395678Z",
"updated_at": "2022-09-04T14:38:09.395779Z",
"structure_string": "Li8 Co4 O12\n1.0\n3.097733 0.000000 0.000000\n0.000000 8.090218 -0.000000\n0.000000 -0.000000 9.760765\nLi Co O\n8 4 12\ndirect\n0.500000 0.593250 0.893106 Li\n0.000000 0.858495 0.790560 Li\n0.500000 0.358495 0.709440 Li\n0.000000 0.093250 0.606893 Li\n0.000000 0.906750 0.393107 Li\n0.500000 0.641505 0.290560 Li\n0.000000 0.141505 0.209440 Li\n0.500000 0.406750 0.106893 Li\n0.000000 0.366756 0.402435 Co\n0.500000 0.866756 0.097565 Co\n0.500000 0.133244 0.902435 Co\n0.000000 0.633244 0.597564 Co\n0.500000 0.654112 0.084346 O\n0.500000 0.900224 0.910383 O\n0.500000 0.345889 0.915653 O\n0.000000 0.619338 0.774719 O\n0.500000 0.119338 0.725280 O\n0.000000 0.845889 0.584346 O\n0.000000 0.400224 0.589616 O\n0.000000 0.599776 0.410384 O\n0.000000 0.154112 0.415653 O\n0.500000 0.880662 0.274719 O\n0.000000 0.380662 0.225280 O\n0.500000 0.099776 0.089616 O\n",
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"structure_string": "P8 N8 O8\n1.0\n4.498400 -0.005278 -0.000773\n-0.081151 7.065806 -0.008130\n-0.011853 -0.135215 9.503221\nP N O\n8 8 8\ndirect\n0.995490 0.990616 0.002110 P\n0.995280 0.759430 0.750376 P\n0.005582 0.988021 0.502827 P\n0.025774 0.752579 0.248209 P\n0.495413 0.481805 0.748732 P\n0.491838 0.495884 0.256658 P\n0.504285 0.263401 0.494187 P\n0.496633 0.268653 0.001763 P\n0.138897 0.888371 0.130049 N\n0.137547 0.869279 0.622549 N\n0.260381 0.635053 0.329143 N\n0.355003 0.380993 0.126144 N\n0.353312 0.365807 0.622591 N\n0.655110 0.366428 0.369885 N\n0.641276 0.376267 0.874096 N\n0.855453 0.872171 0.875946 N\n0.861049 0.880609 0.372928 O\n0.746863 0.117867 0.558509 O\n0.744921 0.128915 0.062068 O\n0.744073 0.621882 0.683863 O\n0.753322 0.630926 0.189244 O\n0.245200 0.621954 0.809780 O\n0.245228 0.127525 0.936119 O\n0.252084 0.115576 0.432230 O\n",
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{
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"structure_string": "Ti2 Ni2 P4 O16\n1.0\n0.000000 4.808219 0.020906\n5.792454 0.000000 0.000000\n0.000000 -0.163441 -9.841939\nTi Ni P O\n2 2 4 16\ndirect\n0.546924 0.250000 0.229064 Ti\n0.453076 0.749999 0.770936 Ti\n0.055342 0.749999 0.272761 Ni\n0.944658 0.250000 0.727239 Ni\n0.583717 0.749999 0.094030 P\n0.126530 0.250000 0.411497 P\n0.873470 0.749999 0.588502 P\n0.416283 0.250000 0.905970 P\n0.269137 0.039543 0.831886 O\n0.269137 0.460457 0.831886 O\n0.723266 0.546385 0.665420 O\n0.723266 0.953614 0.665420 O\n0.184985 0.749999 0.628045 O\n0.172899 0.250000 0.562275 O\n0.827101 0.749999 0.437725 O\n0.730863 0.539542 0.168113 O\n0.276734 0.453614 0.334580 O\n0.276734 0.046385 0.334580 O\n0.727883 0.250000 0.892881 O\n0.730863 0.960457 0.168113 O\n0.272118 0.749999 0.107118 O\n0.342178 0.250000 0.058352 O\n0.815015 0.250000 0.371955 O\n0.657823 0.749999 0.941648 O\n",
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{
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"created_at": "2022-09-04T14:38:26.424833Z",
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"structure_string": "Na12 Ni4 N8\n1.0\n5.609286 -0.000000 -6.163991\n-5.609287 5.609286 0.000000\n0.000000 0.000000 12.327982\nNa Ni N\n12 4 8\ndirect\n0.000000 0.500000 0.365502 Na\n0.418535 0.418535 0.709267 Na\n0.581466 0.081465 0.540733 Na\n0.418535 0.918535 0.959267 Na\n0.418535 -0.000000 0.709267 Na\n0.581466 -0.000000 0.290733 Na\n0.581466 0.581466 0.290733 Na\n0.581466 0.500000 0.540733 Na\n-0.000000 -0.000000 0.115502 Na\n0.000000 0.500000 0.134498 Na\n-0.000000 -0.000000 0.884498 Na\n0.418535 0.500000 0.959267 Na\n0.000000 0.500000 0.909803 Ni\n-0.000000 -0.000000 0.340196 Ni\n0.000000 0.500000 0.590196 Ni\n-0.000000 -0.000000 0.659803 Ni\n0.000000 0.787226 0.335555 N\n0.425549 0.712775 0.798329 N\n0.574451 0.287226 0.372781 N\n0.425549 0.212775 0.877219 N\n0.574451 0.787226 0.451671 N\n0.000000 0.287226 0.914445 N\n0.000000 0.712775 0.914445 N\n0.000000 0.212775 0.335555 N\n",
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"structure_string": "Na4 Mn2 C2 S2 O14\n1.0\n0.000000 5.233973 -0.005974\n6.771147 0.000000 0.000000\n0.000000 -0.029287 -8.991181\nNa Mn C S O\n4 2 2 2 14\ndirect\n0.774094 0.495650 0.209150 Na\n0.774094 0.004351 0.209150 Na\n0.225905 0.504351 0.790850 Na\n0.225905 0.995650 0.790850 Na\n0.230720 0.250000 0.363144 Mn\n0.769279 0.750000 0.636856 Mn\n0.285722 0.250000 0.077694 C\n0.714277 0.750000 0.922305 C\n0.278262 0.750000 0.419908 S\n0.721737 0.250000 0.580091 S\n0.527330 0.750000 0.823324 O\n0.813517 0.072148 0.659010 O\n0.813517 0.427853 0.659010 O\n0.179955 0.750000 0.575700 O\n0.434574 0.250000 0.573733 O\n0.565425 0.750000 0.426266 O\n0.056533 0.250000 0.134701 O\n0.186482 0.572148 0.340990 O\n0.186482 0.927853 0.340990 O\n0.472668 0.250000 0.176675 O\n0.943465 0.750000 0.865299 O\n0.670967 0.750000 0.060621 O\n0.820044 0.250000 0.424300 O\n0.329031 0.250000 0.939379 O\n",
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"formula_full": "Na4 Mn2 C2 S2 O14",
"formula_reduced": "Na2MnCSO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.6684416451149424,
"spacegroup": 11
},
{
"id": "jvasp-43047",
"created_at": "2022-09-04T14:38:09.922341Z",
"updated_at": "2022-09-04T14:38:09.922361Z",
"structure_string": "Li5 Mn5 Ni2 O12\n1.0\n5.071262 0.125712 -0.080530\n2.326780 4.507725 0.080530\n-0.595247 0.950408 9.590300\nLi Mn Ni O\n5 5 2 12\ndirect\n0.175724 0.651652 0.508642 Li\n0.305976 0.866017 0.986085 Li\n0.651650 0.175725 0.991358 Li\n0.866015 0.305978 0.513915 Li\n0.921615 0.921617 0.750000 Li\n0.072914 0.072915 0.250000 Mn\n0.986832 0.526453 0.990983 Mn\n0.526452 0.986834 0.509017 Mn\n0.412723 0.412723 0.250000 Mn\n0.579842 0.579843 0.750000 Mn\n0.748614 0.748615 0.250000 Ni\n0.254239 0.254241 0.750000 Ni\n0.804198 0.022465 0.382853 O\n0.933387 0.255440 0.867374 O\n0.255439 0.933389 0.632626 O\n0.178525 0.323831 0.381801 O\n0.323830 0.178526 0.118199 O\n0.297207 0.552340 0.867827 O\n0.552339 0.297208 0.632173 O\n0.429002 0.718279 0.357475 O\n0.718278 0.429003 0.142525 O\n0.632911 0.849807 0.876237 O\n0.849805 0.632912 0.623763 O\n0.022465 0.804199 0.117147 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.764899532755865,
"density_atomic": 0.11129694826907825,
"volume": 215.63933578822076,
"volume_molar": 5.410876806289879,
"formula_full": "Li5 Mn5 Ni2 O12",
"formula_reduced": "Li5Mn5(NiO6)2",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 2.883609708620689,
"spacegroup": 5
}
]
}