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{
"id": "jvasp-119545",
"created_at": "2022-09-04T14:38:35.298278Z",
"updated_at": "2022-09-04T14:38:35.298304Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.499597 0.019473 0.630674\n-1.258904 5.808342 -1.355900\n-0.183575 0.157725 9.293835\nLi Fe P O\n4 4 4 16\ndirect\n0.320095 0.333939 0.030771 Li\n0.679924 0.666064 0.969225 Li\n0.845556 0.516875 0.272207 Li\n0.154442 0.483103 0.727794 Li\n0.221782 -0.001347 0.743852 Fe\n0.783630 0.851749 0.661987 Fe\n0.778218 0.001337 0.256152 Fe\n0.216372 0.148262 0.338005 Fe\n0.662804 0.297972 0.567694 P\n0.337188 0.702038 0.432305 P\n0.805604 0.189487 0.948782 P\n0.194404 0.810507 0.051219 P\n0.812887 0.540757 0.629524 O\n0.187101 0.459257 0.370467 O\n0.395226 0.253780 0.637717 O\n0.604771 0.746218 0.362287 O\n0.819991 0.133564 0.596926 O\n0.180015 0.866457 0.403074 O\n0.696755 0.934159 0.878206 O\n0.641488 0.343737 0.921201 O\n0.162158 0.785201 0.883156 O\n0.837835 0.214784 0.116845 O\n0.074596 0.253647 0.875308 O\n0.925416 0.746341 0.124694 O\n0.640621 0.263080 0.396984 O\n0.358538 0.656270 0.078800 O\n0.303245 0.065841 0.121790 O\n0.359367 0.736918 0.603015 O\n",
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{
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"structure_string": "Ti2 Cr2 Cu2 Se8\n1.0\n6.484385 0.003509 -3.597087\n-2.130689 5.999020 -3.802397\n0.004950 -0.003509 7.415273\nTi Cr Cu Se\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.499999 Cr\n0.623847 0.873846 0.749999 Cu\n0.376154 0.126153 0.250000 Cu\n0.233519 0.743279 0.490239 Se\n0.753039 0.743279 0.009760 Se\n0.755313 0.739422 0.484108 Se\n0.755313 0.271204 0.015891 Se\n0.766482 0.256721 0.509760 Se\n0.246961 0.256721 0.990239 Se\n0.244688 0.260578 0.515891 Se\n0.244687 0.728796 0.984108 Se\n",
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{
"id": "jvasp-112636",
"created_at": "2022-09-04T14:38:41.565484Z",
"updated_at": "2022-09-04T14:38:41.565512Z",
"structure_string": "Sr2 Dy2 Co2 O8\n1.0\n6.558222 0.037382 0.000000\n-4.454400 4.813521 0.000000\n-0.000000 -0.000000 5.327269\nSr Dy Co O\n2 2 2 8\ndirect\n0.603323 0.396676 0.250000 Sr\n0.396676 0.603323 0.750000 Sr\n0.117575 0.882425 0.750000 Dy\n0.882425 0.117575 0.250000 Dy\n0.247839 0.752160 0.250000 Co\n0.752160 0.247839 0.750000 Co\n0.500000 -0.000000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.928590 0.071409 0.750000 O\n0.406672 0.593328 0.250000 O\n0.071409 0.928591 0.250000 O\n0.593328 0.406672 0.750000 O\n",
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"density_atomic": 0.08281130815615027,
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"formula_anonymous": "ABCD4",
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"spacegroup": 63
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{
"id": "jvasp-57445",
"created_at": "2022-09-04T14:38:32.065194Z",
"updated_at": "2022-09-04T14:38:32.065223Z",
"structure_string": "Mn4 V4 Ag4 O16\n1.0\n5.377234 0.000000 0.000000\n-0.000000 6.757470 0.000000\n0.000000 0.000000 9.572377\nMn V Ag O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.978199 0.750000 0.678105 V\n0.478200 0.250000 0.821895 V\n0.021800 0.250000 0.321895 V\n0.521799 0.750000 0.178105 V\n0.503102 0.750000 0.847254 Ag\n0.003102 0.250000 0.652747 Ag\n0.496898 0.250000 0.152747 Ag\n0.996897 0.750000 0.347254 Ag\n0.684848 0.548338 0.113517 O\n0.184848 0.451662 0.386483 O\n0.684848 0.951662 0.113517 O\n0.184848 0.048338 0.386483 O\n0.315152 0.451662 0.886483 O\n0.815151 0.548338 0.613517 O\n0.211394 0.750000 0.116691 O\n0.437437 0.250000 0.635188 O\n0.788605 0.250000 0.883309 O\n0.288606 0.750000 0.616691 O\n0.562562 0.750000 0.364813 O\n0.062563 0.250000 0.135188 O\n0.815151 0.951662 0.613517 O\n0.937436 0.750000 0.864813 O\n0.711394 0.250000 0.383309 O\n0.315152 0.048338 0.886483 O\n",
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],
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{
"id": "jvasp-111924",
"created_at": "2022-09-04T14:38:41.411854Z",
"updated_at": "2022-09-04T14:38:41.411879Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.904391 0.000143 -0.000081\n-0.000378 8.244437 0.000067\n0.000027 -0.000030 5.904419\nLi Ti Co O\n4 4 4 16\ndirect\n0.227047 -0.000001 0.000000 Li\n0.772950 0.500002 -0.000000 Li\n0.000001 0.249999 0.227051 Li\n-0.000000 0.750001 0.772952 Li\n0.500000 0.249998 0.223309 Ti\n0.223310 -0.000002 0.500002 Ti\n0.776691 0.500005 0.500001 Ti\n0.499999 0.750000 0.776688 Ti\n0.744114 0.875000 0.255883 Co\n0.255884 0.625000 0.255881 Co\n0.744121 0.125000 0.744118 Co\n0.255881 0.375001 0.744118 Co\n0.737064 0.737915 0.513279 O\n0.262936 0.762085 0.513275 O\n0.737066 0.262084 0.486723 O\n0.262937 0.237916 0.486724 O\n0.513277 0.487916 0.262935 O\n0.486722 0.012083 0.262936 O\n0.736549 0.754898 0.989537 O\n0.736548 0.245105 0.010468 O\n0.989534 0.495104 0.736550 O\n0.010468 0.004898 0.736546 O\n0.989532 0.504896 0.263454 O\n0.010466 0.995104 0.263451 O\n0.513276 0.512085 0.737064 O\n0.263449 0.254895 0.010468 O\n0.263454 0.745103 0.989534 O\n0.486725 0.987917 0.737065 O\n",
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"formula_full": "Li4 Ti4 Co4 O16",
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{
"id": "jvasp-55464",
"created_at": "2022-09-04T14:38:32.014013Z",
"updated_at": "2022-09-04T14:38:32.014048Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215440 -0.000000 0.000000\n-0.000000 6.405857 0.000000\n0.000000 0.000000 10.846305\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491497 0.250000 0.780847 Mn\n0.991497 0.750000 0.719153 Mn\n0.008503 0.250000 0.280847 Mn\n0.508503 0.750000 0.219153 Mn\n0.555988 0.250000 0.103867 As\n0.055988 0.750000 0.396133 As\n0.444012 0.750000 0.896133 As\n0.944012 0.250000 0.603866 As\n0.328975 0.750000 0.045888 O\n0.828975 0.250000 0.454111 O\n0.271647 0.250000 0.610557 O\n0.771647 0.750000 0.889442 O\n0.728353 0.750000 0.389442 O\n0.228353 0.250000 0.110557 O\n0.794756 0.458838 0.677409 O\n0.794756 0.041163 0.677409 O\n0.205244 0.958838 0.322591 O\n0.705244 0.041163 0.177409 O\n0.205244 0.541163 0.322591 O\n0.705244 0.458838 0.177409 O\n0.671025 0.250000 0.954111 O\n0.294756 0.958838 0.822591 O\n0.294756 0.541163 0.822591 O\n0.171025 0.750000 0.545888 O\n",
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{
"id": "jvasp-42821",
"created_at": "2022-09-04T14:35:53.384917Z",
"updated_at": "2022-09-04T14:35:53.384928Z",
"structure_string": "Li2 Fe2 Co2 O8\n1.0\n5.635045 0.027915 0.076544\n0.046326 5.634924 0.076544\n2.857221 2.847902 4.088592\nLi Fe Co O\n2 2 2 8\ndirect\n0.000001 0.500000 -0.000001 Li\n0.500000 -0.000000 0.499999 Li\n0.000001 0.500000 0.499999 Fe\n0.500000 -0.000000 -0.000001 Fe\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.235155 0.210444 0.027248 O\n0.239689 0.760279 0.020547 O\n0.210445 0.235155 0.527247 O\n0.239722 0.760312 0.479451 O\n0.760279 0.239688 0.520546 O\n0.789557 0.764845 0.472750 O\n0.760312 0.239721 0.979451 O\n0.764846 0.789555 0.972750 O\n",
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{
"id": "jvasp-108071",
"created_at": "2022-09-04T14:36:00.477832Z",
"updated_at": "2022-09-04T14:36:00.477856Z",
"structure_string": "Sr1 Nd1 Fe1 O4\n1.0\n3.702602 0.112792 -5.881257\n-0.213443 3.698165 -5.881257\n-0.103268 -0.112792 6.948941\nSr Nd Fe O\n1 1 1 4\ndirect\n0.643605 0.643605 0.000000 Sr\n0.357692 0.357692 0.000000 Nd\n0.000552 0.000552 0.000000 Fe\n0.833398 0.833398 0.000000 O\n0.177025 0.177025 0.000000 O\n0.993864 0.493865 0.499999 O\n0.493865 0.993865 0.500001 O\n",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-42911",
"created_at": "2022-09-04T14:35:54.899527Z",
"updated_at": "2022-09-04T14:35:54.899555Z",
"structure_string": "Li2 Mn2 Sb2 O8\n1.0\n6.120307 -0.000000 -0.000000\n3.060154 5.478019 0.041145\n3.060154 1.864797 5.151011\nLi Mn Sb O\n2 2 2 8\ndirect\n0.147681 0.102319 0.102319 Li\n0.852318 0.897682 0.897680 Li\n-0.000001 0.500001 0.499999 Mn\n0.500000 0.500001 0.499999 Mn\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.275973 0.248777 0.248777 O\n0.277262 0.242510 0.702965 O\n0.277262 0.702966 0.242509 O\n0.726471 0.248777 0.248777 O\n0.273528 0.751223 0.751221 O\n0.722737 0.757491 0.297034 O\n0.722737 0.297035 0.757490 O\n0.724026 0.751223 0.751221 O\n",
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{
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"created_at": "2022-09-04T14:35:52.704375Z",
"updated_at": "2022-09-04T14:35:52.704401Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n0.000000 7.808902 0.072711\n5.291983 0.000000 0.000000\n0.000000 -2.096183 -8.122209\nLi Cu P O\n4 4 4 16\ndirect\n0.036690 0.856157 0.928817 Li\n0.503386 0.320132 0.722427 Li\n0.036689 0.143843 0.428817 Li\n0.503386 0.679868 0.222427 Li\n0.120026 0.333469 0.798783 Cu\n0.623736 0.830756 0.606073 Cu\n0.120026 0.666530 0.298783 Cu\n0.623736 0.169243 0.106073 Cu\n0.260624 0.182278 0.179528 P\n0.752397 0.336600 0.480512 P\n0.260624 0.817722 0.679528 P\n0.752397 0.663400 0.980512 P\n0.423109 0.338753 0.164061 O\n0.779194 0.198635 0.324351 O\n0.309653 0.905982 0.232853 O\n0.179452 0.306520 0.311238 O\n0.683534 0.608668 0.437395 O\n0.944074 0.321956 0.592624 O\n0.622366 0.193884 0.559574 O\n0.683534 0.391332 0.937395 O\n0.423109 0.661246 0.664061 O\n0.779194 0.801364 0.824352 O\n0.309654 0.094018 0.732853 O\n0.179452 0.693479 0.811238 O\n0.622365 0.806116 0.059574 O\n0.122959 0.181150 0.007965 O\n0.122959 0.818850 0.507965 O\n0.944074 0.678043 0.092624 O\n",
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{
"id": "jvasp-62267",
"created_at": "2022-09-04T14:35:54.677720Z",
"updated_at": "2022-09-04T14:35:54.677739Z",
"structure_string": "Tl4 Zn4 As4 O16\n1.0\n0.000000 9.023057 0.027936\n5.683180 0.000000 0.000000\n0.000000 -0.155789 -8.974342\nTl Zn As O\n4 4 4 16\ndirect\n0.997813 0.988821 0.183690 Tl\n0.002187 0.488821 0.816310 Tl\n0.502305 0.003831 0.326000 Tl\n0.497695 0.503831 0.673999 Tl\n0.178385 0.004755 0.598404 Zn\n0.821616 0.504755 0.401596 Zn\n0.671578 0.963409 0.925167 Zn\n0.328423 0.463409 0.074832 Zn\n0.690250 0.466485 0.065635 As\n0.309750 0.966485 0.934365 As\n0.186634 0.502415 0.399805 As\n0.813366 0.002415 0.600194 As\n0.779896 0.298866 0.571912 O\n0.220104 0.798866 0.428088 O\n0.788647 0.244168 0.981798 O\n0.211353 0.744168 0.018201 O\n0.676070 0.894449 0.712347 O\n0.323930 0.394449 0.287652 O\n0.198048 0.349752 0.566025 O\n0.982770 0.964140 0.688982 O\n0.787434 0.722966 0.038822 O\n0.212566 0.222966 0.961177 O\n0.520380 0.495038 0.974626 O\n0.479621 0.995038 0.025374 O\n0.668259 0.409205 0.252213 O\n0.017230 0.464140 0.311017 O\n0.801952 0.849752 0.433974 O\n0.331741 0.909205 0.747786 O\n",
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"formula_full": "Tl4 Zn4 As4 O16",
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{
"id": "jvasp-95206",
"created_at": "2022-09-04T14:35:47.079599Z",
"updated_at": "2022-09-04T14:35:47.079630Z",
"structure_string": "Na6 Li6 S6 O24\n1.0\n7.596430 -0.000000 0.000000\n-3.798215 6.578701 -0.000000\n-0.000000 0.000000 9.884198\nNa Li S O\n6 6 6 24\ndirect\n0.543346 0.516898 0.489201 Na\n0.483102 0.026448 0.489201 Na\n0.973552 0.456655 0.489201 Na\n0.456655 0.973552 0.989201 Na\n0.026448 0.483102 0.989201 Na\n0.516899 0.543345 0.989201 Na\n0.037782 0.792457 0.761372 Li\n0.207543 0.245325 0.761372 Li\n0.754676 0.962218 0.761372 Li\n0.792457 0.037782 0.261372 Li\n0.245325 0.207543 0.261372 Li\n0.962219 0.754675 0.261372 Li\n0.000000 0.000000 0.501852 S\n0.666667 0.333333 0.195416 S\n0.333333 0.666667 0.695416 S\n0.000000 0.000000 0.001852 S\n0.333333 0.666667 0.263357 S\n0.666667 0.333333 0.763357 S\n0.787478 0.886699 0.952042 O\n0.473991 0.312856 0.814721 O\n0.687144 0.161135 0.814721 O\n0.838866 0.526009 0.814721 O\n0.312856 0.473991 0.314721 O\n0.161135 0.687144 0.314721 O\n0.526010 0.838865 0.314721 O\n0.000000 0.000000 0.155139 O\n0.000000 0.000000 0.655139 O\n0.666667 0.333333 0.344876 O\n0.333333 0.666667 0.844876 O\n0.229954 0.775519 0.643216 O\n0.224481 0.454434 0.643216 O\n0.545566 0.770046 0.643216 O\n0.775520 0.229954 0.143216 O\n0.454435 0.224481 0.143216 O\n0.770046 0.545565 0.143216 O\n0.212522 0.099221 0.452042 O\n0.900779 0.113301 0.452042 O\n0.886700 0.787478 0.452042 O\n0.333333 0.666667 0.113706 O\n0.113301 0.900778 0.952042 O\n0.666667 0.333333 0.613706 O\n0.099222 0.212522 0.952042 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Li",
"S",
"O"
],
"chemical_system": "Li-Na-O-S",
"density": 2.5413057119645854,
"density_atomic": 0.08502725629984888,
"volume": 493.9592529234023,
"volume_molar": 7.082600359069453,
"formula_full": "Na6 Li6 S6 O24",
"formula_reduced": "NaLiSO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5970832857142856,
"spacegroup": 159
}
]
}