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{
"id": "jvasp-117438",
"created_at": "2022-09-04T14:38:27.465755Z",
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
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{
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"structure_string": "Li2 Fe2 Co2 O8\n1.0\n-2.810225 1.638833 4.656959\n-2.810225 4.936901 -0.007213\n-2.810225 -1.638833 -4.656959\nLi Fe Co O\n2 2 2 8\ndirect\n0.749999 0.124959 0.625039 Li\n0.249999 0.875040 0.374958 Li\n0.500000 0.499999 -0.000001 Fe\n-0.000001 0.500000 0.499999 Fe\n0.500000 -0.000000 -0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n0.525080 0.734291 0.790789 O\n0.974918 0.734290 0.240625 O\n0.974603 0.288389 0.237005 O\n0.525395 0.737599 0.237005 O\n0.474603 0.262401 0.762993 O\n0.025395 0.711610 0.762993 O\n0.025080 0.265709 0.759373 O\n0.474918 0.265708 0.209208 O\n",
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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",
"nsites": 28,
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{
"id": "jvasp-112799",
"created_at": "2022-09-04T14:38:44.356655Z",
"updated_at": "2022-09-04T14:38:44.356683Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.519033 -0.496826 2.554404\n-1.900833 7.856735 -3.451476\n-0.009732 -0.560040 5.046163\nLi Co P O\n2 2 2 8\ndirect\n0.137605 0.477558 0.050248 Li\n0.437902 0.248942 0.525259 Li\n0.015074 0.077426 0.086684 Co\n0.560430 0.649086 0.488818 Co\n0.883825 0.619051 0.789273 P\n0.691678 0.107462 0.786231 P\n0.139494 0.547312 0.472074 O\n0.007011 0.206423 0.850884 O\n0.436014 0.179203 0.103443 O\n0.623951 0.903849 0.690248 O\n0.860376 0.568859 0.056469 O\n0.568504 0.520088 0.724605 O\n0.715139 0.157664 0.519037 O\n0.951527 0.822663 0.885239 O\n",
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{
"id": "jvasp-120745",
"created_at": "2022-09-04T14:38:49.124522Z",
"updated_at": "2022-09-04T14:38:49.124548Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.046477 -0.000201 -0.000105\n0.000269 8.115140 -2.609497\n0.000182 -0.006872 8.329274\nLi Co P O\n4 4 4 16\ndirect\n0.827841 0.986556 0.108771 Li\n0.172160 0.986556 0.608772 Li\n0.321691 0.497325 0.251024 Li\n0.678309 0.497326 0.751023 Li\n0.326885 0.247001 0.486482 Co\n0.176865 0.741581 0.847164 Co\n0.673114 0.247001 0.986482 Co\n0.823136 0.741581 0.347163 Co\n0.183591 0.369217 0.862967 P\n0.816408 0.369216 0.362966 P\n0.681994 0.864594 0.729114 P\n0.318007 0.864595 0.229115 P\n0.881168 0.394953 0.894354 O\n0.118831 0.394952 0.394354 O\n0.305179 0.519871 0.821328 O\n0.694821 0.519871 0.321327 O\n0.244893 0.216068 0.709844 O\n0.755107 0.216068 0.209844 O\n0.807457 0.710267 0.761814 O\n0.815063 0.897748 0.574812 O\n0.380443 0.836268 0.696325 O\n0.619559 0.836269 0.196325 O\n0.682761 0.345302 0.521792 O\n0.317238 0.345301 0.021793 O\n0.260462 0.012052 0.387994 O\n0.184938 0.897749 0.074813 O\n0.192545 0.710266 0.261815 O\n0.739538 0.012052 0.887993 O\n",
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{
"id": "jvasp-14293",
"created_at": "2022-09-04T14:36:55.866065Z",
"updated_at": "2022-09-04T14:36:55.866093Z",
"structure_string": "Na4 Y4 Si4 O16\n1.0\n5.162955 0.000000 0.000000\n0.000000 6.438606 0.000000\n0.000000 0.000000 11.214821\nNa Y Si O\n4 4 4 16\ndirect\n0.500000 0.751860 -0.000001 Na\n0.500001 0.251860 0.000001 Na\n-0.000000 0.251860 0.500001 Na\n0.000000 0.751860 0.499999 Na\n0.500989 0.501857 0.720073 Y\n0.499012 0.001856 0.279927 Y\n-0.000989 0.501857 0.220073 Y\n0.000989 0.001856 0.779927 Y\n0.062423 0.501857 0.901361 Si\n0.437578 0.501857 0.401361 Si\n0.937578 0.001856 0.098639 Si\n0.562423 0.001856 0.598639 Si\n0.796721 0.200750 0.170585 O\n0.203280 0.700750 0.829415 O\n0.203281 0.302963 0.829416 O\n0.796720 0.802964 0.170584 O\n0.296720 0.302963 0.329416 O\n0.703281 0.802964 0.670584 O\n0.329799 0.501857 0.538867 O\n0.251398 0.001857 0.111568 O\n0.170201 0.501857 0.038867 O\n0.829800 0.001857 0.961133 O\n0.248602 0.001857 0.611568 O\n0.751399 0.501857 0.388432 O\n0.296720 0.700750 0.329415 O\n0.748603 0.501857 0.888432 O\n0.670202 0.001857 0.461133 O\n0.703281 0.200750 0.670585 O\n",
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{
"id": "jvasp-119372",
"created_at": "2022-09-04T14:38:49.368343Z",
"updated_at": "2022-09-04T14:38:49.368368Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.822957 -0.000000 0.000000\n0.000000 6.535723 0.000000\n-0.000000 -0.000000 9.676352\nLi Co Si O\n4 4 4 16\ndirect\n0.427180 0.782096 0.630868 Li\n0.572821 0.282097 0.869132 Li\n0.072821 0.217903 0.130868 Li\n0.927180 0.717903 0.369132 Li\n0.013986 0.058568 0.513401 Co\n0.986015 0.558568 0.986599 Co\n0.486014 0.941431 0.013401 Co\n0.513986 0.441432 0.486599 Co\n0.442542 0.016927 0.345701 Si\n0.557459 0.516927 0.154299 Si\n0.057459 0.983073 0.845701 Si\n0.942542 0.483073 0.654299 Si\n0.776486 0.001176 0.362898 O\n0.655271 0.514512 0.315527 O\n0.344729 0.014512 0.184473 O\n0.223515 0.501175 0.137102 O\n0.701031 0.728052 0.083268 O\n0.736201 0.349252 0.062520 O\n0.236200 0.150748 0.937480 O\n0.798970 0.271947 0.583268 O\n0.723515 -0.001176 0.862898 O\n0.844730 0.485488 0.815527 O\n0.155271 0.985487 0.684472 O\n0.276486 0.498824 0.637102 O\n0.298970 0.228053 0.416732 O\n0.763800 0.650748 0.562519 O\n0.201031 0.771947 0.916732 O\n0.263800 0.849251 0.437480 O\n",
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{
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"structure_string": "Li4 V4 Ni4 O16\n1.0\n4.839407 0.000004 -0.000124\n-0.000005 5.940874 -0.000000\n0.000262 -0.000000 10.161987\nLi V Ni O\n4 4 4 16\ndirect\n1.000000 -0.000001 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n1.000001 0.500000 0.000001 Li\n0.500001 0.500000 0.500001 Li\n0.428804 0.249999 0.094690 V\n0.071198 0.250000 0.594691 V\n0.928803 0.749999 0.405311 V\n0.571197 0.749999 0.905310 V\n0.003664 0.750000 0.734040 Ni\n0.996339 0.249999 0.265961 Ni\n0.496337 0.749999 0.234040 Ni\n0.503664 0.250000 0.765961 Ni\n0.772248 0.515047 0.331304 O\n0.727754 0.515047 0.831304 O\n0.227753 0.484951 0.668697 O\n0.272247 0.484950 0.168697 O\n0.227753 0.015048 0.668697 O\n0.272247 0.015048 0.168697 O\n0.213829 0.749999 0.905321 O\n0.293950 0.250000 0.937174 O\n0.713830 0.249999 0.594681 O\n0.786170 0.249999 0.094680 O\n0.706051 0.749999 0.062828 O\n0.793951 0.749999 0.562828 O\n0.772248 0.984951 0.331304 O\n0.206051 0.250000 0.437173 O\n0.286172 0.749999 0.405320 O\n0.727754 0.984951 0.831304 O\n",
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{
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"created_at": "2022-09-04T14:35:59.776561Z",
"updated_at": "2022-09-04T14:35:59.776590Z",
"structure_string": "Na2 La2 Ti2 O8\n1.0\n3.770092 -0.000000 -0.000000\n-0.000000 3.770092 0.000000\n-0.000000 0.000000 13.204648\nNa La Ti O\n2 2 2 8\ndirect\n0.250000 0.250000 0.583301 Na\n0.750000 0.750000 0.416699 Na\n0.750000 0.750000 0.109678 La\n0.250000 0.250000 0.890322 La\n0.250000 0.250000 0.276245 Ti\n0.750000 0.750000 0.723755 Ti\n0.750000 0.750000 0.929514 O\n0.250000 0.250000 0.070486 O\n0.750000 0.750000 0.590430 O\n0.250000 0.250000 0.409570 O\n0.750000 0.250000 0.239453 O\n0.250000 0.750000 0.239453 O\n0.750000 0.250000 0.760547 O\n0.250000 0.750000 0.760547 O\n",
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{
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"created_at": "2022-09-04T14:38:05.409011Z",
"updated_at": "2022-09-04T14:38:05.409031Z",
"structure_string": "Li2 Co2 Cu2 O8\n1.0\n5.563998 -0.010469 -0.010653\n2.725939 5.170304 0.335891\n2.732733 2.066140 4.922343\nLi Co Cu O\n2 2 2 8\ndirect\n0.500001 0.499999 0.000000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 0.000000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.264806 0.209242 0.713170 O\n0.748463 0.775213 0.722250 O\n0.274714 0.753757 0.703697 O\n0.188906 0.788131 0.284423 O\n0.811095 0.211868 0.715577 O\n0.725286 0.246242 0.296303 O\n0.251537 0.224786 0.277749 O\n0.735195 0.790757 0.286830 O\n",
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{
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"created_at": "2022-09-04T14:36:36.008700Z",
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"structure_string": "Tl4 Cu4 P4 O16\n1.0\n4.852992 -0.037372 -0.176983\n-0.183557 4.849663 -0.176983\n0.021164 0.021811 17.945638\nTl Cu P O\n4 4 4 16\ndirect\n0.187185 0.786233 0.063033 Tl\n0.213765 0.812813 0.436967 Tl\n0.812813 0.213766 0.936967 Tl\n0.786233 0.187186 0.563033 Tl\n0.166759 0.328849 0.249235 Cu\n0.671150 0.833241 0.250765 Cu\n0.833240 0.671151 0.750765 Cu\n0.328848 0.166759 0.749235 Cu\n0.306067 0.642022 0.644439 P\n0.357976 0.693931 0.855561 P\n0.693931 0.357978 0.355561 P\n0.642022 0.306068 0.144439 P\n0.753607 0.048666 0.342474 O\n0.951334 0.246392 0.157526 O\n0.616484 0.584560 0.659554 O\n0.415439 0.383514 0.840447 O\n0.383514 0.415440 0.340447 O\n0.584559 0.616485 0.159554 O\n0.782612 0.460740 0.434045 O\n0.862876 0.524486 0.295196 O\n0.217386 0.539260 0.565956 O\n0.460738 0.782613 0.934045 O\n0.137122 0.475514 0.704804 O\n0.524484 0.862876 0.795196 O\n0.048664 0.753607 0.842474 O\n0.475514 0.137123 0.204804 O\n0.539260 0.217387 0.065956 O\n0.246391 0.951334 0.657526 O\n",
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"id": "jvasp-117266",
"created_at": "2022-09-04T14:38:49.753019Z",
"updated_at": "2022-09-04T14:38:49.753034Z",
"structure_string": "Na4 Ni4 As4 O16\n1.0\n4.978145 0.000028 -0.000006\n-0.000096 8.841509 -2.874159\n0.000084 0.000051 8.622656\nNa Ni As O\n4 4 4 16\ndirect\n0.500001 0.139886 0.213265 Na\n0.000000 0.139886 0.713264 Na\n0.499998 0.860114 0.786736 Na\n-0.000002 0.860114 0.286735 Na\n0.499999 0.506797 0.335600 Ni\n0.000001 0.493203 0.164400 Ni\n-0.000001 0.506796 0.835600 Ni\n0.500000 0.493204 0.664401 Ni\n-0.000004 0.698929 0.566310 As\n0.499996 0.698928 0.066312 As\n0.000004 0.301072 0.433688 As\n0.500003 0.301071 0.933690 As\n0.825235 0.637646 0.711252 O\n0.325235 0.637645 0.211250 O\n0.174764 0.362355 0.288749 O\n0.674764 0.362354 0.788747 O\n0.160663 0.362366 0.624182 O\n0.660665 0.362366 0.124179 O\n0.335431 0.637640 0.550579 O\n0.000003 0.110572 0.370211 O\n0.664567 0.362360 0.449422 O\n0.164567 0.362360 0.949421 O\n0.999996 0.889429 0.629791 O\n0.499996 0.889428 0.129789 O\n0.339336 0.637633 0.875819 O\n0.500004 0.110571 0.870209 O\n0.835433 0.637641 0.050578 O\n0.839336 0.637635 0.375820 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Ni",
"As",
"O"
],
"chemical_system": "As-Na-Ni-O",
"density": 3.860854456859723,
"density_atomic": 0.07377720535777493,
"volume": 379.52101688071394,
"volume_molar": 8.162603517978555,
"formula_full": "Na4 Ni4 As4 O16",
"formula_reduced": "NaNiAsO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.81013245,
"spacegroup": 148
}
]
}