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{
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"updated_at": "2022-09-04T14:38:13.682232Z",
"structure_string": "Mn8 O16\n1.0\n5.685122 0.002677 -0.002737\n-2.840277 -4.924855 0.000349\n-0.004384 0.001455 -8.704160\nMn O\n8 16\ndirect\n0.830186 0.165495 0.788923 Mn\n0.664229 0.331408 0.514118 Mn\n0.332361 0.165496 0.788928 Mn\n0.830183 0.663323 0.788918 Mn\n0.164951 0.332860 0.288925 Mn\n0.330897 0.664760 0.014113 Mn\n0.662773 0.830687 0.288921 Mn\n0.164947 0.830683 0.288921 Mn\n0.665038 0.831834 0.901297 O\n0.330891 0.664744 0.400207 O\n0.036584 0.517589 0.159332 O\n0.478043 0.517597 0.159330 O\n0.831285 0.665536 0.401291 O\n0.163844 0.330641 0.901297 O\n0.517090 0.478583 0.659325 O\n0.997584 0.998115 0.680663 O\n0.330086 0.164335 0.401303 O\n0.997559 0.998082 0.180663 O\n0.478051 0.959066 0.159333 O\n0.664250 0.331440 0.900208 O\n0.517082 0.037117 0.659340 O\n0.831296 0.164331 0.401308 O\n0.958547 0.478592 0.659325 O\n0.163830 0.831839 0.901308 O\n",
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{
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"updated_at": "2022-09-04T14:38:04.746352Z",
"structure_string": "Co8 O4 F12\n1.0\n0.000000 -0.000000 -5.957952\n4.771730 4.771730 0.000000\n4.464777 -4.464777 2.978976\nCo O F\n8 4 12\ndirect\n0.014492 -0.000000 -0.000000 Co\n0.485508 -0.000000 -0.000000 Co\n0.487003 0.000000 0.474006 Co\n0.750000 0.500000 -0.000000 Co\n0.250000 0.500000 -0.000000 Co\n0.012997 0.000000 0.525995 Co\n0.250000 0.500000 0.500000 Co\n0.750000 0.500000 0.500000 Co\n0.905673 0.500000 0.311347 O\n0.594327 0.500000 0.688653 O\n0.344014 0.000000 0.188031 O\n0.155986 0.000000 0.811971 O\n0.250000 0.798358 0.500000 F\n0.849041 0.000000 0.198082 F\n0.002927 0.287755 -0.000000 F\n0.497073 0.287755 -0.000000 F\n0.250000 0.201642 0.500000 F\n0.750000 0.201642 0.500000 F\n0.002927 0.712245 -0.000000 F\n0.497073 0.712245 -0.000000 F\n0.398553 0.500000 0.297107 F\n0.650958 0.000000 0.801919 F\n0.101446 0.500000 0.702893 F\n0.750000 0.798358 0.500000 F\n",
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{
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"updated_at": "2022-09-04T14:38:26.559992Z",
"structure_string": "Co1 Sn3 P4 O16\n1.0\n4.984988 0.047410 -0.000236\n-0.022200 10.009237 -0.000167\n0.000526 0.000098 6.050121\nCo Sn P O\n1 3 4 16\ndirect\n0.105540 0.723050 0.750011 Co\n0.405871 0.217066 0.749982 Sn\n0.599363 0.783235 0.250001 Sn\n0.903348 0.288306 0.249942 Sn\n0.168031 0.599685 0.250023 P\n0.383589 0.072027 0.250000 P\n0.631402 0.911938 0.749999 P\n0.815142 0.417308 0.749980 P\n0.638984 0.355850 0.555808 O\n0.859624 0.625391 0.249996 O\n0.685471 0.079608 0.250016 O\n0.782298 0.843679 0.951910 O\n0.782291 0.843678 0.548080 O\n0.691119 0.065464 0.749997 O\n0.297094 0.923899 0.250009 O\n0.094770 0.349114 0.750049 O\n0.248918 0.144911 0.045561 O\n0.332275 0.888997 0.750015 O\n0.638878 0.355884 0.944130 O\n0.308390 0.673444 0.451192 O\n0.308414 0.673422 0.048833 O\n0.226061 0.452546 0.250069 O\n0.248879 0.144928 0.454421 O\n0.844261 0.566573 0.749963 O\n",
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{
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"created_at": "2022-09-04T14:38:09.268957Z",
"updated_at": "2022-09-04T14:38:09.268972Z",
"structure_string": "Ca8 B4 N8 F4\n1.0\n3.651248 -0.000000 0.000000\n-0.000000 9.181739 0.000000\n0.000000 0.000000 9.987524\nCa B N F\n8 4 8 4\ndirect\n0.250000 0.676269 0.025788 Ca\n0.750000 0.823731 0.525788 Ca\n0.250000 0.176269 0.474211 Ca\n0.750000 0.323731 0.974211 Ca\n0.250000 0.525383 0.655958 Ca\n0.750000 0.474617 0.344042 Ca\n0.250000 0.025383 0.844041 Ca\n0.750000 0.974617 0.155958 Ca\n0.250000 0.235429 0.175835 B\n0.750000 0.764571 0.824165 B\n0.250000 0.735429 0.324165 B\n0.750000 0.264571 0.675834 B\n0.250000 0.653458 0.436513 N\n0.750000 0.346542 0.563487 N\n0.250000 0.153458 0.063487 N\n0.750000 0.178578 0.782581 N\n0.250000 0.321422 0.282581 N\n0.750000 0.678578 0.717418 N\n0.250000 0.821422 0.217419 N\n0.750000 0.846542 0.936513 N\n0.250000 0.459383 0.893765 F\n0.750000 0.540618 0.106234 F\n0.750000 0.040618 0.393766 F\n0.250000 0.959383 0.606234 F\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.728980 0.018558 -1.551593\n-0.406553 5.547622 -1.137425\n-0.094578 0.077562 7.480357\nLi Mn Co O\n7 2 3 12\ndirect\n0.506996 0.268264 0.005947 Li\n0.512666 0.424888 0.675888 Li\n0.502529 0.731421 0.001562 Li\n0.506219 0.913606 0.667372 Li\n0.488191 0.080972 0.329089 Li\n0.485619 0.580501 0.320560 Li\n-0.001914 0.501597 0.003059 Li\n0.001985 -0.002943 0.003595 Mn\n0.002703 0.173712 0.669343 Mn\n0.001426 0.667779 0.668980 Co\n0.997005 0.829657 0.329868 Co\n0.997421 0.334035 0.331032 Co\n0.227092 0.277870 0.165697 O\n0.778665 0.042522 0.171143 O\n0.773594 0.195155 0.829857 O\n0.769003 0.544094 0.183560 O\n0.771192 0.722287 0.834915 O\n0.782232 0.879051 0.506794 O\n0.780126 0.378169 0.509456 O\n0.232798 0.451333 0.815245 O\n0.210943 0.622857 0.489866 O\n0.223921 0.959707 0.828744 O\n0.220041 0.120746 0.493766 O\n0.229547 0.802713 0.164679 O\n",
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"structure_string": "Rb8 C4 O12\n1.0\n6.038505 0.000000 0.000000\n-0.000000 6.990549 0.000000\n0.000000 0.000000 10.054353\nRb C O\n8 4 12\ndirect\n0.750001 0.763995 0.914330 Rb\n0.250000 0.736006 0.414330 Rb\n0.250000 0.562083 0.749697 Rb\n0.750001 0.263995 0.585669 Rb\n0.750001 0.937917 0.249697 Rb\n0.250000 0.062083 0.750303 Rb\n0.250000 0.236005 0.085669 Rb\n0.750001 0.437917 0.250303 Rb\n0.250000 0.724883 0.082214 C\n0.750001 0.275117 0.917786 C\n0.750001 0.775117 0.582214 C\n0.250000 0.224883 0.417786 C\n0.436342 0.674037 0.137125 O\n0.936342 0.325963 0.862875 O\n0.063659 0.174037 0.362875 O\n0.063659 0.674037 0.137125 O\n0.563659 0.825963 0.637125 O\n0.750001 0.174630 0.026935 O\n0.250000 0.825371 0.973065 O\n0.936342 0.825963 0.637125 O\n0.750001 0.674630 0.473065 O\n0.563659 0.325963 0.862875 O\n0.250000 0.325371 0.526935 O\n0.436342 0.174037 0.362875 O\n",
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"spacegroup": 14
},
{
"id": "jvasp-112280",
"created_at": "2022-09-04T14:38:26.122536Z",
"updated_at": "2022-09-04T14:38:26.122561Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.821930 -0.040748 0.267358\n-0.000828 4.864060 0.737525\n0.067410 0.208889 14.436653\nLi Mn Co O\n7 2 3 12\ndirect\n0.091030 0.418528 0.817339 Li\n0.743228 0.762733 0.514699 Li\n0.412113 0.079397 0.175876 Li\n0.595904 0.909154 0.807534 Li\n0.246717 0.252837 0.507681 Li\n0.912089 0.579320 0.175917 Li\n0.168327 0.833515 0.663607 Li\n-0.000463 -0.004152 0.001162 Mn\n0.499601 0.496489 0.001032 Mn\n0.332082 0.669414 0.335112 Co\n0.831969 0.169044 0.335334 Co\n0.668263 0.334432 0.663776 Co\n0.797543 0.470026 0.403741 O\n0.536194 0.197709 0.928373 O\n0.205390 0.526247 0.590011 O\n0.869327 0.872079 0.261105 O\n0.036688 0.699146 0.927394 O\n0.707042 0.069751 0.586462 O\n0.369244 0.371232 0.261277 O\n0.628588 0.599157 0.742826 O\n0.296994 0.968090 0.404812 O\n0.960923 0.292627 0.077847 O\n0.130331 0.141127 0.739126 O\n0.460864 0.792098 0.077959 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.430070129080204,
"density_atomic": 0.12143717268693799,
"volume": 197.6330597046376,
"volume_molar": 4.959058768211714,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.693440799281609,
"spacegroup": 8
}
]
}