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{
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{
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"structure_string": "In8 P8 O48\n1.0\n8.772902 0.000000 0.000000\n0.000000 10.126417 0.000000\n0.000000 0.000000 10.342462\nIn P O\n8 8 48\ndirect\n0.141895 0.320700 0.623504 In\n0.358105 0.679300 0.123504 In\n0.641895 0.179300 0.376496 In\n0.858105 0.820700 0.876496 In\n0.858105 0.679300 0.376496 In\n0.641895 0.320700 0.876496 In\n0.358105 0.820700 0.623504 In\n0.141895 0.179300 0.123504 In\n0.458909 0.134821 0.663237 P\n0.041091 0.865179 0.163237 P\n0.958909 0.365179 0.336763 P\n0.541091 0.634821 0.836763 P\n0.541091 0.865179 0.336763 P\n0.958909 0.134821 0.836763 P\n0.041091 0.634821 0.663237 P\n0.458909 0.365179 0.163237 P\n0.460538 0.202093 0.798647 O\n0.039462 0.797907 0.298647 O\n0.960538 0.297907 0.201353 O\n0.539462 0.702093 0.701353 O\n0.539462 0.797907 0.201353 O\n0.960538 0.202093 0.701353 O\n0.039462 0.702093 0.798647 O\n0.460538 0.297907 0.298647 O\n0.574488 0.208441 0.574134 O\n0.925512 0.791559 0.074134 O\n0.074488 0.291559 0.425866 O\n0.425512 0.708441 0.925866 O\n0.425512 0.791559 0.425866 O\n0.074488 0.208441 0.925866 O\n0.925512 0.708441 0.574134 O\n0.574488 0.291559 0.074134 O\n0.293204 0.150569 0.606945 O\n0.206796 0.849431 0.106945 O\n0.793204 0.349431 0.393055 O\n0.706796 0.650569 0.893055 O\n0.706796 0.849431 0.393055 O\n0.793204 0.150569 0.893055 O\n0.206796 0.650569 0.606945 O\n0.293204 0.349431 0.106945 O\n0.497213 0.987774 0.672756 O\n0.002787 0.012226 0.172756 O\n0.997213 0.512226 0.327244 O\n0.502787 0.487774 0.827244 O\n0.502787 0.012226 0.327244 O\n0.997213 0.987774 0.827244 O\n0.002787 0.487774 0.672756 O\n0.497213 0.512226 0.172756 O\n0.316996 0.030536 0.052351 O\n0.183004 0.969464 0.552351 O\n0.816996 0.469464 0.947649 O\n0.683004 0.530536 0.447649 O\n0.683004 0.969464 0.947649 O\n0.816996 0.030536 0.447649 O\n0.183004 0.530536 0.052351 O\n0.316996 0.469464 0.552351 O\n0.250840 0.152547 0.319553 O\n0.249160 0.847453 0.819553 O\n0.750840 0.347453 0.680447 O\n0.749160 0.652547 0.180447 O\n0.749160 0.847453 0.680447 O\n0.750840 0.152547 0.180447 O\n0.249160 0.652547 0.319553 O\n0.250840 0.347453 0.819553 O\n",
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},
{
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"created_at": "2022-09-04T14:41:12.192503Z",
"structure_string": "Y1 Lu1 Cr2 O8\n1.0\n-3.577708 3.577708 3.129646\n3.577708 -3.577708 3.129646\n3.577708 3.577708 -3.129646\nY Lu Cr O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Lu\n0.250000 0.750000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.071211 0.754052 0.682840 O\n0.071211 0.388371 0.317160 O\n0.673951 0.861262 0.187312 O\n0.673951 0.486639 0.812688 O\n0.611629 0.928789 0.682840 O\n0.245948 0.928789 0.317160 O\n0.513361 0.326049 0.187312 O\n0.138738 0.326049 0.812688 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Ca1 La1 Cu2\n1.0\n-5.400822 5.599487 6.486142\n5.400822 -5.599487 6.486142\n5.400822 5.599487 -6.486142\nCa La Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 La\n0.000000 0.258529 0.258529 Cu\n0.000000 0.741471 0.741471 Cu\n",
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{
"id": "mp-1211545",
"created_at": "2022-09-04T14:41:17.554640Z",
"structure_string": "K4 Li4 P4 H12 O12 F4\n1.0\n7.946638 0.000000 0.000000\n0.000000 5.539396 0.000000\n0.000000 5.338305 12.075830\nK Li P H O F\n4 4 4 12 12 4\ndirect\n0.264994 0.354620 0.854049 K\n0.735006 0.645380 0.145951 K\n0.764994 0.645380 0.645951 K\n0.235006 0.354620 0.354049 K\n0.053090 0.199694 0.617776 Li\n0.946910 0.800306 0.382224 Li\n0.553090 0.800306 0.882224 Li\n0.446910 0.199694 0.117776 Li\n0.207994 0.738165 0.553396 P\n0.792006 0.261835 0.446604 P\n0.707994 0.261835 0.946604 P\n0.292006 0.738165 0.053396 P\n0.087320 0.813803 0.801472 H\n0.912680 0.186197 0.198528 H\n0.587320 0.186197 0.698528 H\n0.412680 0.813803 0.301472 H\n0.896244 0.003871 0.821367 H\n0.103756 0.996129 0.178633 H\n0.396244 0.996129 0.678633 H\n0.603756 0.003871 0.321367 H\n0.982426 0.921634 0.811201 H\n0.017574 0.078366 0.188799 H\n0.482426 0.078366 0.688799 H\n0.517574 0.921634 0.311201 H\n0.325147 0.768711 0.934792 O\n0.674853 0.231289 0.065208 O\n0.825147 0.231289 0.565208 O\n0.174853 0.768711 0.434792 O\n0.123406 0.499937 0.642883 O\n0.876594 0.500063 0.357117 O\n0.623406 0.500063 0.857117 O\n0.376594 0.499937 0.142883 O\n0.189718 0.993692 0.569307 O\n0.810282 0.006308 0.430693 O\n0.689718 0.006308 0.930693 O\n0.310282 0.993692 0.069307 O\n0.408558 0.673639 0.571649 F\n0.591442 0.326361 0.428351 F\n0.908558 0.326361 0.928351 F\n0.091442 0.673639 0.071649 F\n",
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"updated_at": "2021-11-28T01:35:18.561000Z",
"spacegroup": 14
},
{
"id": "mp-849721",
"created_at": "2022-09-04T14:41:12.225699Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.700199 0.000000 0.000000\n0.075766 9.742919 0.000000\n0.095820 2.138351 10.979468\nLi Mn P O\n8 8 16 56\ndirect\n0.597534 0.586883 0.979042 Li\n0.914411 0.666698 0.457877 Li\n0.216805 0.610012 0.548723 Li\n0.585595 0.156328 0.956503 Li\n0.102938 0.355026 0.047514 Li\n0.902555 0.083846 0.975703 Li\n0.581421 0.162784 0.462664 Li\n0.284527 0.109725 0.547490 Li\n0.926741 0.797885 0.675850 Mn\n0.217274 0.729445 0.838940 Mn\n0.723869 0.778453 0.167648 Mn\n0.429191 0.691630 0.331033 Mn\n0.573534 0.300725 0.673593 Mn\n0.277040 0.221881 0.839959 Mn\n0.778080 0.282713 0.165842 Mn\n0.067789 0.192455 0.331602 Mn\n0.445238 0.971892 0.753514 P\n0.709045 0.883632 0.885957 P\n0.930264 0.934852 0.242503 P\n0.154749 0.869645 0.421335 P\n0.642174 0.622653 0.571818 P\n0.426085 0.566207 0.758982 P\n0.054403 0.474040 0.755675 P\n0.212376 0.620036 0.116998 P\n0.791819 0.387757 0.888919 P\n0.940285 0.533588 0.242488 P\n0.569247 0.433508 0.242136 P\n0.340272 0.368037 0.417964 P\n0.855409 0.122103 0.578300 P\n0.077198 0.069266 0.757799 P\n0.287962 0.109403 0.115907 P\n0.561113 0.033706 0.239038 P\n0.422736 0.983318 0.620872 O\n0.849430 0.964125 0.575665 O\n0.087941 0.921466 0.730924 O\n0.341716 0.890315 0.843180 O\n0.590909 0.895527 0.784578 O\n0.830884 0.820843 0.827055 O\n0.657307 0.777062 0.999673 O\n0.257466 0.971601 0.086065 O\n0.077465 0.875890 0.292487 O\n0.913158 0.932393 0.109608 O\n0.559447 0.886045 0.202695 O\n0.292763 0.799715 0.406497 O\n0.822967 0.828971 0.310964 O\n0.066231 0.774621 0.519354 O\n0.560952 0.704477 0.464930 O\n0.303468 0.656475 0.697671 O\n0.785716 0.678547 0.586540 O\n0.041511 0.628413 0.786096 O\n0.563518 0.637096 0.696560 O\n0.426727 0.578415 0.890670 O\n0.764703 0.528276 0.916878 O\n0.163556 0.728936 0.004252 O\n0.330055 0.681148 0.182334 O\n0.086093 0.609713 0.214281 O\n0.579152 0.582612 0.271207 O\n0.837138 0.620177 0.153301 O\n0.087543 0.475590 0.625787 O\n0.328664 0.517034 0.439325 O\n0.648664 0.463249 0.570343 O\n0.914284 0.522064 0.374451 O\n0.150756 0.389177 0.853671 O\n0.420119 0.415130 0.730258 O\n0.906657 0.400886 0.782297 O\n0.672046 0.312668 0.840748 O\n0.858461 0.282343 0.001291 O\n0.235061 0.478296 0.087772 O\n0.588013 0.427404 0.109450 O\n0.422201 0.373218 0.289857 O\n0.949629 0.386188 0.200626 O\n0.200480 0.304771 0.399415 O\n0.679762 0.329547 0.309929 O\n0.425051 0.270276 0.514554 O\n0.932265 0.203277 0.468642 O\n0.196691 0.164127 0.694563 O\n0.708443 0.178068 0.595975 O\n0.460206 0.124939 0.790944 O\n0.078512 0.088994 0.888811 O\n0.935374 0.138443 0.700413 O\n0.729808 0.026526 0.915355 O\n0.347764 0.217250 0.002888 O\n0.168742 0.186634 0.172769 O\n0.407952 0.098349 0.217006 O\n0.652863 0.128785 0.141239 O\n0.919070 0.085538 0.271120 O\n0.168358 0.019045 0.440535 O\n0.594977 0.031171 0.368001 O\n",
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"elements": [
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"P",
"O"
],
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"volume": 1037.6503410962025,
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"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -671.95220722,
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"updated_at": "2021-11-28T01:35:18.587000Z",
"spacegroup": 1
},
{
"id": "mp-540828",
"created_at": "2022-09-04T14:41:19.717369Z",
"structure_string": "Fe4 Cl4 O4\n1.0\n-3.347508 3.874471 0.000030\n-3.315580 -3.847606 0.000021\n-3.331609 0.013442 8.364604\nFe Cl O\n4 4 4\ndirect\n0.196095 0.196094 0.107728 Fe\n0.303905 0.803905 0.892273 Fe\n0.696102 0.696102 0.107714 Fe\n0.803898 0.303900 0.892285 Fe\n0.343004 0.342999 0.313985 Cl\n0.842999 0.842995 0.313985 Cl\n0.156997 0.657001 0.686015 Cl\n0.657001 0.157004 0.686015 Cl\n0.023086 0.023085 0.953867 O\n0.523081 0.523085 0.953867 O\n0.476914 0.976915 0.046133 O\n0.976919 0.476915 0.046133 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cl-Fe-O",
"density": 3.311934846793022,
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"volume": 215.1872336705319,
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"formula_full": "Fe4 Cl4 O4",
"formula_reduced": "FeClO",
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"updated_at": "2021-11-28T01:35:17.770000Z",
"spacegroup": 59
}
]
}