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{
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{
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"structure_string": "Th4 Cr4 S12\n1.0\n6.210301 0.000000 0.000000\n0.000000 7.422367 0.000000\n0.000000 0.000000 8.912472\nTh Cr S\n4 4 12\ndirect\n0.448380 0.883008 0.250000 Th\n0.051620 0.383008 0.250000 Th\n0.551620 0.116992 0.750000 Th\n0.948380 0.616992 0.750000 Th\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.634282 0.538997 0.250000 S\n0.865718 0.038997 0.250000 S\n0.365718 0.461003 0.750000 S\n0.134282 0.961003 0.750000 S\n0.672622 0.828328 0.555317 S\n0.827378 0.328328 0.944683 S\n0.327378 0.171672 0.055317 S\n0.172622 0.671672 0.444683 S\n0.327378 0.171672 0.444683 S\n0.172622 0.671672 0.055317 S\n0.672622 0.828328 0.944683 S\n0.827378 0.328328 0.555317 S\n",
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{
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"structure_string": "Li4 Fe4 P4 O20\n1.0\n6.147591 0.000000 0.000000\n0.000000 7.597649 0.000000\n0.000000 0.000000 7.852720\nLi Fe P O\n4 4 4 20\ndirect\n0.250000 0.143052 0.669451 Li\n0.750000 0.356948 0.169451 Li\n0.250000 0.643052 0.830549 Li\n0.750000 0.856948 0.330549 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.750000 0.131043 0.663858 P\n0.250000 0.368957 0.163858 P\n0.750000 0.631043 0.836142 P\n0.250000 0.868957 0.336142 P\n0.250000 0.017485 0.461874 O\n0.750000 0.105355 0.094217 O\n0.541889 0.124007 0.778195 O\n0.958111 0.124007 0.778195 O\n0.250000 0.183627 0.072808 O\n0.750000 0.316373 0.572808 O\n0.041889 0.375993 0.278195 O\n0.458111 0.375993 0.278195 O\n0.250000 0.394645 0.594217 O\n0.750000 0.482515 0.961874 O\n0.250000 0.517485 0.038126 O\n0.750000 0.605355 0.405783 O\n0.541889 0.624007 0.721805 O\n0.958111 0.624007 0.721805 O\n0.250000 0.683627 0.427192 O\n0.750000 0.816373 0.927192 O\n0.041889 0.875993 0.221805 O\n0.458111 0.875993 0.221805 O\n0.250000 0.894645 0.905783 O\n0.750000 0.982515 0.538126 O\n",
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{
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{
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"structure_string": "Li1 Y1 Cd2\n1.0\n-5.867786 6.314595 8.886582\n5.867786 -6.314595 8.886582\n5.867786 6.314595 -8.886582\nLi Y Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Y\n0.000000 0.236450 0.236450 Cd\n0.000000 0.763550 0.763550 Cd\n",
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{
"id": "mp-1181644",
"created_at": "2022-09-04T14:44:57.220343Z",
"structure_string": "Na4 Co4 N32 O48\n1.0\n10.462760 0.000000 0.000000\n0.000000 10.462760 0.000000\n0.000000 0.000000 10.462760\nNa Co N O\n4 4 32 48\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.898226 0.898226 0.101774 N\n0.898226 0.101774 0.898226 N\n0.101774 0.898226 0.898226 N\n0.101774 0.101774 0.101774 N\n0.662266 0.662266 0.337734 N\n0.662266 0.337734 0.662266 N\n0.337734 0.662266 0.662266 N\n0.337734 0.337734 0.337734 N\n0.000000 0.816007 0.000000 N\n0.000000 0.000000 0.183993 N\n0.816007 0.000000 0.000000 N\n0.000000 0.183993 0.000000 N\n0.000000 0.000000 0.816007 N\n0.183993 0.000000 0.000000 N\n0.500000 0.296618 0.000000 N\n0.000000 0.500000 0.703382 N\n0.296618 0.000000 0.500000 N\n0.500000 0.703382 0.000000 N\n0.000000 0.500000 0.296618 N\n0.703382 0.000000 0.500000 N\n0.000000 0.317396 0.500000 N\n0.500000 0.000000 0.682604 N\n0.317396 0.500000 0.000000 N\n0.000000 0.682604 0.500000 N\n0.500000 0.000000 0.317396 N\n0.682604 0.500000 0.000000 N\n0.500000 0.820363 0.500000 N\n0.500000 0.500000 0.179637 N\n0.820363 0.500000 0.500000 N\n0.500000 0.179637 0.500000 N\n0.500000 0.500000 0.820363 N\n0.179637 0.500000 0.500000 N\n0.589156 0.049923 0.234992 O\n0.765008 0.589156 0.950077 O\n0.049923 0.765008 0.410844 O\n0.589156 0.950077 0.765008 O\n0.765008 0.410844 0.049923 O\n0.049923 0.234992 0.589156 O\n0.410844 0.049923 0.765008 O\n0.234992 0.589156 0.049923 O\n0.950077 0.765008 0.589156 O\n0.410844 0.950077 0.234992 O\n0.234992 0.410844 0.950077 O\n0.950077 0.234992 0.410844 O\n0.672153 0.429649 0.741438 O\n0.258562 0.672153 0.570351 O\n0.429649 0.258562 0.327847 O\n0.672153 0.570351 0.258562 O\n0.258562 0.327847 0.429649 O\n0.429649 0.741438 0.672153 O\n0.327847 0.429649 0.258562 O\n0.741438 0.672153 0.429649 O\n0.570351 0.258562 0.672153 O\n0.327847 0.570351 0.741438 O\n0.741438 0.327847 0.570351 O\n0.570351 0.741438 0.327847 O\n0.070067 0.424115 0.238532 O\n0.761468 0.070067 0.575885 O\n0.424115 0.761468 0.929933 O\n0.070067 0.575885 0.761468 O\n0.761468 0.929933 0.424115 O\n0.424115 0.238532 0.070067 O\n0.929933 0.424115 0.761468 O\n0.238532 0.070067 0.424115 O\n0.575885 0.761468 0.070067 O\n0.929933 0.575885 0.238532 O\n0.238532 0.929933 0.575885 O\n0.575885 0.238532 0.929933 O\n0.327567 0.128823 0.713286 O\n0.286714 0.327567 0.871177 O\n0.128823 0.286714 0.672433 O\n0.327567 0.871177 0.286714 O\n0.286714 0.672433 0.128823 O\n0.128823 0.713286 0.327567 O\n0.672433 0.128823 0.286714 O\n0.713286 0.327567 0.128823 O\n0.871177 0.286714 0.327567 O\n0.672433 0.871177 0.713286 O\n0.713286 0.672433 0.871177 O\n0.871177 0.713286 0.672433 O\n",
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{
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{
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"structure_string": "Mg2 In2 Mo2 S8\n1.0\n6.562855 0.000115 3.789221\n2.181481 6.179948 3.800043\n0.001372 0.014193 7.576076\nMg In Mo S\n2 2 2 8\ndirect\n0.874458 0.875477 0.875639 Mg\n0.125579 0.124377 0.124520 Mg\n0.499903 0.500064 0.499984 In\n0.999892 0.499906 0.500031 In\n0.500022 0.500007 0.999971 Mo\n0.500022 0.000056 0.500016 Mo\n0.726357 0.746515 0.746513 S\n0.265762 0.243900 0.724649 S\n0.265774 0.724592 0.243790 S\n0.719373 0.253578 0.253447 S\n0.734203 0.275338 0.756105 S\n0.280689 0.746544 0.746488 S\n0.273720 0.253467 0.253466 S\n0.734249 0.756175 0.275382 S\n",
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{
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{
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"volume": 88.14295063202485,
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"formula_full": "Mn3 Ni1 O4",
"formula_reduced": "Mn3NiO4",
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},
{
"id": "mp-766612",
"created_at": "2022-09-04T14:44:53.488174Z",
"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.616028 0.000000 0.000000\n-0.057071 8.513990 0.000000\n-0.046830 -0.917169 9.952581\nLi V P C O\n12 4 4 4 28\ndirect\n0.740695 0.910045 0.384127 Li\n0.744019 0.902297 0.882836 Li\n0.531472 0.715825 0.122459 Li\n0.971808 0.720537 0.625295 Li\n0.532313 0.718228 0.625333 Li\n0.749308 0.336916 0.105939 Li\n0.480993 0.280427 0.365614 Li\n0.018465 0.280941 0.365322 Li\n0.485915 0.280243 0.887316 Li\n0.010677 0.278268 0.887215 Li\n0.251862 0.106315 0.108085 Li\n0.251370 0.100077 0.615714 Li\n0.987683 0.727180 0.132262 V\n0.251788 0.669578 0.399465 V\n0.254633 0.668100 0.890358 V\n0.750610 0.327908 0.603271 V\n0.750150 0.591013 0.361108 P\n0.749001 0.583038 0.860530 P\n0.249992 0.406821 0.139201 P\n0.250920 0.408732 0.638507 P\n0.246096 0.965097 0.346867 C\n0.247706 0.964109 0.848052 C\n0.747953 0.039453 0.150406 C\n0.750557 0.035122 0.653121 C\n0.252995 0.928011 0.469350 O\n0.747507 0.889444 0.182916 O\n0.246850 0.923096 0.971389 O\n0.238984 0.845972 0.251683 O\n0.751267 0.888676 0.680282 O\n0.248931 0.850598 0.750754 O\n0.934016 0.694586 0.414548 O\n0.568380 0.693112 0.414263 O\n0.934592 0.686550 0.916189 O\n0.570565 0.691019 0.911786 O\n0.249868 0.576116 0.086750 O\n0.753016 0.574014 0.203815 O\n0.252148 0.576375 0.589308 O\n0.754136 0.569380 0.703405 O\n0.250485 0.433571 0.296742 O\n0.749891 0.424859 0.410248 O\n0.251512 0.430019 0.795397 O\n0.746925 0.419693 0.911893 O\n0.062142 0.309123 0.090204 O\n0.436918 0.311631 0.089965 O\n0.432684 0.306965 0.585043 O\n0.067659 0.306518 0.584185 O\n0.744721 0.149209 0.247935 O\n0.248262 0.107364 0.314556 O\n0.751129 0.148541 0.749042 O\n0.750695 0.066653 0.027165 O\n0.248778 0.109507 0.822798 O\n0.748963 0.073129 0.529982 O\n",
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"elements": [
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],
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"formula_full": "Li12 V4 P4 C4 O28",
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"updated_at": "2021-11-28T01:36:41.907000Z",
"spacegroup": 1
},
{
"id": "mp-754657",
"created_at": "2022-09-04T14:44:53.648191Z",
"structure_string": "Hf4 Mn4 O12\n1.0\n5.411020 -0.000031 0.000003\n-0.000032 5.606515 0.000001\n0.000005 0.000001 7.906697\nHf Mn O\n4 4 12\ndirect\n0.000001 0.500001 0.999999 Hf\n0.000001 0.500000 0.500000 Hf\n0.500002 0.000000 0.000000 Hf\n0.500002 0.000001 0.500000 Hf\n0.491419 0.455083 0.750007 Mn\n0.508552 0.544913 0.249996 Mn\n0.008408 0.955290 0.750002 Mn\n0.991598 0.044705 0.249998 Mn\n0.123746 0.438850 0.249999 O\n0.376247 0.938856 0.250000 O\n0.623755 0.061145 0.750000 O\n0.876258 0.561153 0.750000 O\n0.181784 0.186552 0.566273 O\n0.181785 0.186554 0.933727 O\n0.318210 0.686566 0.566273 O\n0.318211 0.686566 0.933725 O\n0.681793 0.313435 0.066274 O\n0.681793 0.313435 0.433725 O\n0.818218 0.813447 0.066274 O\n0.818219 0.813447 0.433727 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Hf-Mn-O",
"density": 7.793032028641508,
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"volume": 239.8651885281712,
"volume_molar": 7.222509643702922,
"formula_full": "Hf4 Mn4 O12",
"formula_reduced": "HfMnO3",
"formula_anonymous": "ABC3",
"energy": -199.2865953,
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:36:46.906000Z",
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}
]
}