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{
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{
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{
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"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.066553 -2.968661 0.000000\n5.066553 2.968661 0.000000\n3.327116 0.000000 4.838719\nLi V Fe O\n2 3 1 8\ndirect\n0.874744 0.874744 0.874744 Li\n0.125256 0.125256 0.125256 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Fe\n0.739310 0.739310 0.739310 O\n0.740155 0.740155 0.287895 O\n0.740155 0.287895 0.740155 O\n0.287895 0.740155 0.740155 O\n0.712105 0.259845 0.259845 O\n0.259845 0.712105 0.259845 O\n0.259845 0.259845 0.712105 O\n0.260690 0.260690 0.260690 O\n",
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{
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"structure_string": "K4 Dy4 Br12\n1.0\n7.643670 0.000000 0.000000\n0.000000 8.072648 0.000000\n0.000000 0.000000 11.057192\nK Dy Br\n4 4 12\ndirect\n0.028770 0.427279 0.250000 K\n0.971230 0.572721 0.750000 K\n0.528770 0.072721 0.750000 K\n0.471230 0.927279 0.250000 K\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.300791 0.203930 0.046317 Br\n0.699209 0.796070 0.953683 Br\n0.800791 0.296070 0.953683 Br\n0.699209 0.796070 0.546317 Br\n0.199209 0.703930 0.046317 Br\n0.300791 0.203930 0.453683 Br\n0.199209 0.703930 0.453683 Br\n0.800791 0.296070 0.546317 Br\n0.603059 0.525811 0.250000 Br\n0.396941 0.474189 0.750000 Br\n0.103059 0.974189 0.750000 Br\n0.896941 0.025811 0.250000 Br\n",
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{
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"structure_string": "Cr4 P6 O20\n1.0\n8.570695 0.000000 0.000000\n0.000000 4.721219 0.000000\n0.000000 1.558433 8.963827\nCr P O\n4 6 20\ndirect\n0.566722 0.949051 0.324106 Cr\n0.933278 0.949051 0.324106 Cr\n0.433278 0.050949 0.675894 Cr\n0.066722 0.050949 0.675894 Cr\n0.750000 0.529680 0.143720 P\n0.750000 0.399897 0.540914 P\n0.250000 0.470320 0.856280 P\n0.250000 0.326473 0.182661 P\n0.250000 0.600103 0.459086 P\n0.750000 0.673527 0.817339 P\n0.099561 0.766099 0.482070 O\n0.600498 0.838376 0.797083 O\n0.100498 0.161624 0.202917 O\n0.750000 0.214553 0.233969 O\n0.750000 0.466624 0.973905 O\n0.900439 0.233901 0.517930 O\n0.899502 0.838376 0.797083 O\n0.250000 0.785447 0.766031 O\n0.250000 0.567531 0.288071 O\n0.399502 0.161624 0.202917 O\n0.099934 0.315204 0.831293 O\n0.599561 0.233901 0.517930 O\n0.900066 0.684796 0.168707 O\n0.400066 0.315204 0.831293 O\n0.750000 0.706170 0.444473 O\n0.250000 0.533376 0.026095 O\n0.400439 0.766099 0.482070 O\n0.750000 0.432469 0.711929 O\n0.250000 0.293830 0.555527 O\n0.599934 0.684796 0.168707 O\n",
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{
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"structure_string": "Ba4 Co2 Mo2 O12\n1.0\n-4.103948 -4.101389 0.000037\n-0.002741 4.104194 -4.105478\n4.109119 -4.106515 -8.210639\nBa Co Mo O\n4 2 2 12\ndirect\n0.624835 0.249515 0.124667 Ba\n0.124965 0.250004 0.625044 Ba\n0.875035 0.749996 0.374957 Ba\n0.375165 0.750485 0.875332 Ba\n0.500000 0.999999 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.750189 0.500266 0.749926 Mo\n0.249811 0.499734 0.250073 Mo\n0.130373 0.260994 0.130651 O\n0.630820 0.261575 0.630654 O\n0.369314 0.261270 0.369449 O\n0.869188 0.261005 0.869509 O\n0.607814 0.738650 0.130686 O\n0.107968 0.738658 0.630563 O\n0.369180 0.738423 0.369347 O\n0.869628 0.739008 0.869348 O\n0.130813 0.738995 0.130491 O\n0.630686 0.738730 0.630552 O\n0.892033 0.261342 0.369437 O\n0.392184 0.261350 0.869313 O\n",
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{
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"structure_string": "Zr16 Ni8 O4\n1.0\n7.570062 0.000000 4.370577\n2.523354 7.137122 4.370577\n0.000000 0.000000 8.741154\nZr Ni O\n16 8 4\ndirect\n0.057644 0.692357 0.692356 Zr\n0.307643 0.942357 0.942356 Zr\n0.692357 0.057644 0.692356 Zr\n0.692356 0.692357 0.057644 Zr\n0.057644 0.057644 0.692357 Zr\n0.057644 0.692357 0.057644 Zr\n0.307643 0.942357 0.307643 Zr\n0.942356 0.307644 0.942356 Zr\n0.500000 0.500000 0.499999 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500001 Zr\n0.500000 0.000000 0.500000 Zr\n0.942356 0.307644 0.307643 Zr\n0.307643 0.307644 0.942356 Zr\n0.942357 0.942357 0.307643 Zr\n0.692357 0.057644 0.057643 Zr\n0.714264 0.714265 0.357207 Ni\n0.285735 0.285736 0.285736 Ni\n0.714264 0.357208 0.714264 Ni\n0.357207 0.714265 0.714264 Ni\n0.285736 0.642793 0.285736 Ni\n0.714264 0.714265 0.714265 Ni\n0.285735 0.285736 0.642793 Ni\n0.642793 0.285736 0.285736 Ni\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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{
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"structure_string": "Li4 V6 Te2 O16\n1.0\n-3.025527 5.244387 0.006102\n-3.006616 -1.725763 9.871324\n3.197147 5.343616 0.088189\nLi V Te O\n4 6 2 16\ndirect\n0.303508 0.564377 0.388208 Li\n0.808398 0.064608 0.387806 Li\n0.194991 0.935595 0.611082 Li\n0.694398 0.435261 0.611843 Li\n0.248741 0.749685 0.999047 V\n0.251603 0.249805 0.999076 V\n0.000143 0.500553 0.000976 V\n0.750556 0.250227 0.001321 V\n0.747884 0.750352 0.001223 V\n0.500370 0.000489 0.000042 V\n0.746426 0.750107 0.500445 Te\n0.252139 0.250498 0.500934 Te\n0.097838 0.633509 0.798435 O\n0.605227 0.133498 0.798192 O\n0.397405 0.866239 0.201185 O\n0.901458 0.366446 0.201893 O\n0.887380 0.859448 0.235302 O\n0.381084 0.360040 0.236552 O\n0.109952 0.625689 0.233003 O\n0.611536 0.132833 0.241192 O\n0.648448 0.632443 0.238839 O\n0.158828 0.124832 0.227634 O\n0.843315 0.871659 0.770285 O\n0.351508 0.368710 0.757238 O\n0.391307 0.869567 0.756766 O\n0.883771 0.372811 0.773281 O\n0.610314 0.640504 0.764329 O\n0.121472 0.140216 0.763872 O\n",
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{
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"created_at": "2022-09-04T14:45:59.459467Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.966342 0.000000 0.000000\n-1.123245 7.573562 0.000000\n-0.513725 -2.007746 9.708467\nLi Mn Co O\n7 4 1 12\ndirect\n0.084448 0.166293 0.746532 Li\n0.585553 0.169440 0.255135 Li\n0.761773 0.511816 0.755637 Li\n0.258999 0.506624 0.243560 Li\n0.407221 0.827871 0.756584 Li\n0.902430 0.816878 0.241081 Li\n0.333421 0.666403 0.999563 Li\n0.002357 0.989973 0.996389 Mn\n0.664019 0.342876 0.003522 Mn\n0.501655 0.002781 0.497842 Mn\n0.830475 0.664152 0.500793 Mn\n0.168317 0.333662 0.501442 Co\n0.525361 0.082994 0.893586 O\n0.085961 0.096892 0.381381 O\n0.169276 0.399791 0.892052 O\n0.746008 0.420792 0.387162 O\n0.891625 0.769053 0.882053 O\n0.417634 0.758270 0.379667 O\n0.587765 0.244645 0.617000 O\n0.141544 0.250609 0.106457 O\n0.249039 0.571329 0.618677 O\n0.774248 0.563900 0.118903 O\n0.913583 0.909406 0.616601 O\n0.497286 0.933551 0.108381 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9533587818356364,
"density_atomic": 0.11003711034797783,
"volume": 218.1082357043289,
"volume_molar": 5.472827068028026,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.50344396,
"energy_per_atom": -6.895976831666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.94944396,
"band_gap": 0.6183999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.012000Z",
"spacegroup": 1
},
{
"id": "mp-753817",
"created_at": "2022-09-04T14:45:59.462900Z",
"structure_string": "Sr8 Li8 Ni4 O16\n1.0\n-0.521548 5.424583 -0.331342\n-3.323183 -1.371194 10.658862\n6.677488 -0.721198 5.454501\nSr Li Ni O\n8 8 4 16\ndirect\n0.277818 0.373047 0.026750 Sr\n0.277798 0.873125 0.026678 Sr\n0.722160 0.126929 0.973252 Sr\n0.722204 0.626895 0.973293 Sr\n0.826792 0.275766 0.305129 Sr\n0.826771 0.775804 0.305139 Sr\n0.173203 0.224249 0.694845 Sr\n0.173217 0.724191 0.694868 Sr\n0.800679 0.462830 0.454764 Li\n0.800698 0.962814 0.454859 Li\n0.199293 0.037167 0.545203 Li\n0.199227 0.537171 0.545162 Li\n0.413704 0.350882 0.412404 Li\n0.413778 0.850874 0.412494 Li\n0.586245 0.149112 0.587537 Li\n0.586218 0.649119 0.587527 Li\n0.291476 0.570056 0.245273 Ni\n0.708709 0.930170 0.754664 Ni\n0.291449 0.069831 0.245462 Ni\n0.708610 0.430002 0.754708 Ni\n0.579011 0.479246 0.238003 O\n0.579042 0.979245 0.238037 O\n0.421005 0.020754 0.761971 O\n0.420936 0.520724 0.761965 O\n0.199365 0.155644 0.995921 O\n0.199398 0.655721 0.995908 O\n0.800617 0.344309 0.004076 O\n0.800643 0.844315 0.004118 O\n0.123676 0.419208 0.424493 O\n0.123687 0.919166 0.424584 O\n0.876344 0.080815 0.575477 O\n0.876254 0.580801 0.575431 O\n0.346032 0.199074 0.356317 O\n0.346053 0.699095 0.356423 O\n0.653937 0.300898 0.643622 O\n0.653953 0.800950 0.643640 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Sr",
"density": 4.310478139071225,
"density_atomic": 0.07492463590300714,
"volume": 480.4828153800227,
"volume_molar": 8.03759763049886,
"formula_full": "Sr8 Li8 Ni4 O16",
"formula_reduced": "Sr2Li2NiO4",
"formula_anonymous": "AB2C2D4",
"energy": -211.52243377,
"energy_per_atom": -5.875623160277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.36643377,
"band_gap": 2.3334,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.295000Z",
"spacegroup": 2
},
{
"id": "mp-1206021",
"created_at": "2022-09-04T14:46:02.507919Z",
"structure_string": "Zr1 Ni4 O1\n1.0\n0.000000 3.325010 3.325010\n3.325010 0.000000 3.325010\n3.325010 3.325010 0.000000\nZr Ni O\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.625024 0.625024 0.625024 Ni\n0.625024 0.625024 0.124929 Ni\n0.625024 0.124929 0.625024 Ni\n0.124929 0.625024 0.625024 Ni\n0.250000 0.250000 0.250000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zr",
"density": 7.724360438594108,
"density_atomic": 0.08160981387251538,
"volume": 73.52056958949498,
"volume_molar": 7.379186980388571,
"formula_full": "Zr1 Ni4 O1",
"formula_reduced": "ZrNi4O",
"formula_anonymous": "ABC4",
"energy": -30.09017688,
"energy_per_atom": -5.01502948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.23917688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9289097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.703000Z",
"spacegroup": 216
}
]
}