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{
"id": "mp-769530",
"created_at": "2022-09-04T14:43:58.254403Z",
"structure_string": "Li6 Mn8 Fe4 O24\n1.0\n5.930804 0.000000 0.000000\n-2.927132 5.175145 0.000000\n-0.022150 -0.317297 14.447669\nLi Mn Fe O\n6 8 4 24\ndirect\n0.335312 0.678773 0.704959 Li\n0.014117 0.006930 0.628341 Li\n0.332076 0.654085 0.961332 Li\n0.667924 0.345915 0.038668 Li\n0.664688 0.321227 0.295041 Li\n0.985883 0.993070 0.371659 Li\n0.676338 0.346629 0.666434 Mn\n0.336740 0.168765 0.832749 Mn\n0.836959 0.669089 0.833885 Mn\n0.163041 0.330911 0.166115 Mn\n0.663260 0.831235 0.167251 Mn\n0.323662 0.653371 0.333566 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.164025 0.830702 0.166717 Fe\n0.835975 0.169298 0.833283 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.128712 0.825427 0.919567 O\n0.153875 0.289783 0.916373 O\n0.523354 0.051193 0.748250 O\n0.547146 0.515813 0.747820 O\n0.666457 0.347824 0.901797 O\n0.296718 0.152460 0.086285 O\n0.970948 0.493659 0.754483 O\n0.004937 0.989221 0.765076 O\n0.333543 0.652176 0.098203 O\n0.703282 0.847540 0.913715 O\n0.029052 0.506341 0.245517 O\n0.452854 0.484187 0.252180 O\n0.476646 0.948807 0.251750 O\n0.168459 0.799899 0.418731 O\n0.171391 0.364919 0.419308 O\n0.871288 0.174573 0.080433 O\n0.846125 0.710217 0.083627 O\n0.622887 0.806080 0.415288 O\n0.322198 0.665670 0.570306 O\n0.995063 0.010779 0.234924 O\n0.677802 0.334330 0.429694 O\n0.377113 0.193920 0.584712 O\n0.828609 0.635081 0.580692 O\n0.831541 0.200101 0.581269 O\n",
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"volume": 443.4389912836572,
"volume_molar": 6.358219104720469,
"formula_full": "Li6 Mn8 Fe4 O24",
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"spacegroup": 2
},
{
"id": "mp-1097179",
"created_at": "2022-09-04T14:43:58.257778Z",
"structure_string": "Zn1 Si1 Tc2\n1.0\n-4.898943 5.234991 7.403640\n4.898943 -5.234991 7.403640\n4.898943 5.234991 -7.403640\nZn Si Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230168 0.230168 Tc\n0.000000 0.769832 0.769832 Tc\n",
"nsites": 4,
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],
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"density_atomic": 0.005266673322525996,
"volume": 759.4927110613962,
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"formula_full": "Zn1 Si1 Tc2",
"formula_reduced": "ZnSiTc2",
"formula_anonymous": "ABC2",
"energy": -16.15696021,
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},
{
"id": "mp-1229082",
"created_at": "2022-09-04T14:43:58.262813Z",
"structure_string": "Ba6 Ca12 Cu15 Hg3 O37\n1.0\n2.729266 8.166553 0.000000\n-2.729266 8.166553 0.000000\n0.000000 5.444693 22.453796\nBa Ca Cu Hg O\n6 12 15 3 37\ndirect\n0.539314 0.539314 0.881995 Ba\n0.875399 0.875399 0.875312 Ba\n0.207735 0.207735 0.875345 Ba\n0.792265 0.792265 0.124655 Ba\n0.124601 0.124601 0.124688 Ba\n0.460686 0.460686 0.118005 Ba\n0.593740 0.593740 0.718470 Ca\n0.927678 0.927678 0.717036 Ca\n0.261045 0.261045 0.717099 Ca\n0.738955 0.738955 0.282901 Ca\n0.072322 0.072322 0.282964 Ca\n0.406260 0.406260 0.281530 Ca\n0.642338 0.642338 0.572587 Ca\n0.975880 0.975880 0.572392 Ca\n0.309336 0.309336 0.572353 Ca\n0.690664 0.690664 0.427647 Ca\n0.024120 0.024120 0.427608 Ca\n0.357662 0.357662 0.427413 Ca\n0.785211 0.785211 0.644322 Cu\n0.118507 0.118507 0.644325 Cu\n0.451945 0.451945 0.644341 Cu\n0.881493 0.881493 0.355675 Cu\n0.214789 0.214789 0.355678 Cu\n0.548055 0.548055 0.355659 Cu\n0.737966 0.737966 0.784821 Cu\n0.071454 0.071454 0.785494 Cu\n0.405507 0.405507 0.784826 Cu\n0.928546 0.928546 0.214506 Cu\n0.262034 0.262034 0.215179 Cu\n0.594493 0.594493 0.215174 Cu\n0.833325 0.833325 0.499988 Cu\n0.166675 0.166675 0.500012 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Hg\n0.338193 0.338193 0.000004 Hg\n0.661807 0.661807 0.999996 Hg\n0.700697 0.700697 0.909151 O\n0.030536 0.030536 0.908395 O\n0.359871 0.359871 0.909140 O\n0.969464 0.969464 0.091605 O\n0.299303 0.299303 0.090849 O\n0.640129 0.640129 0.090860 O\n0.452069 0.952799 0.642527 O\n0.786725 0.285154 0.642526 O\n0.118644 0.619504 0.642575 O\n0.952799 0.452069 0.642527 O\n0.285154 0.786725 0.642526 O\n0.619504 0.118644 0.642575 O\n0.547931 0.047201 0.357473 O\n0.881356 0.380496 0.357425 O\n0.213275 0.714846 0.357474 O\n0.047201 0.547931 0.357473 O\n0.380496 0.881356 0.357425 O\n0.714846 0.213275 0.357474 O\n0.500000 0.000000 0.500000 O\n0.833358 0.333362 0.499989 O\n0.166642 0.666638 0.500011 O\n0.000000 0.500000 0.500000 O\n0.333362 0.833358 0.499989 O\n0.666638 0.166642 0.500011 O\n0.404910 0.907734 0.783178 O\n0.739926 0.236672 0.783177 O\n0.071808 0.572197 0.783788 O\n0.907734 0.404910 0.783178 O\n0.236672 0.739926 0.783177 O\n0.572197 0.071808 0.783788 O\n0.595090 0.092266 0.216822 O\n0.928192 0.427803 0.216212 O\n0.260074 0.763328 0.216823 O\n0.092266 0.595090 0.216822 O\n0.427803 0.928192 0.216212 O\n0.763328 0.260074 0.216823 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 73,
"nelements": 5,
"elements": [
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"Ca",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ba-Ca-Cu-Hg-O",
"density": 5.726573086904012,
"density_atomic": 0.07293205350610074,
"volume": 1000.9316410361814,
"volume_molar": 8.257193470489968,
"formula_full": "Ba6 Ca12 Cu15 Hg3 O37",
"formula_reduced": "Ba6Ca12Cu15Hg3O37",
"formula_anonymous": "A3B6C12D15E37",
"energy": -431.27548862,
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"updated_at": "2021-11-28T01:36:25.180000Z",
"spacegroup": 12
},
{
"id": "mp-1038043",
"created_at": "2022-09-04T14:43:58.265038Z",
"structure_string": "Na1 Mg30 Mn1 O32\n1.0\n8.554087 0.000000 0.000000\n0.000000 8.554087 0.000000\n0.000000 0.000000 8.503884\nNa Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252815 0.000000 0.252513 Mg\n0.252815 0.000000 0.747487 Mg\n0.747185 0.000000 0.252513 Mg\n0.747185 0.000000 0.747487 Mg\n0.250211 0.500000 0.250947 Mg\n0.250211 0.500000 0.749053 Mg\n0.749789 0.500000 0.250947 Mg\n0.749789 0.500000 0.749053 Mg\n0.000000 0.252815 0.252513 Mg\n0.000000 0.252815 0.747487 Mg\n0.500000 0.250211 0.250947 Mg\n0.500000 0.250211 0.749053 Mg\n0.000000 0.747185 0.252513 Mg\n0.000000 0.747185 0.747487 Mg\n0.500000 0.749789 0.250947 Mg\n0.500000 0.749789 0.749053 Mg\n0.251099 0.251099 0.000000 Mg\n0.248928 0.248928 0.500000 Mg\n0.748901 0.251099 0.000000 Mg\n0.751072 0.248928 0.500000 Mg\n0.251099 0.748901 0.000000 Mg\n0.248928 0.751072 0.500000 Mg\n0.748901 0.748901 0.000000 Mg\n0.751072 0.751072 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.250602 0.000000 O\n0.000000 0.261539 0.500000 O\n0.500000 0.249857 0.000000 O\n0.500000 0.251948 0.500000 O\n0.000000 0.749398 0.000000 O\n0.000000 0.738461 0.500000 O\n0.500000 0.750143 0.000000 O\n0.500000 0.748052 0.500000 O\n0.249155 0.249155 0.249282 O\n0.249155 0.249155 0.750718 O\n0.750845 0.249155 0.249282 O\n0.750845 0.249155 0.750718 O\n0.249155 0.750845 0.249282 O\n0.249155 0.750845 0.750718 O\n0.750845 0.750845 0.249282 O\n0.750845 0.750845 0.750718 O\n0.000000 0.000000 0.227160 O\n0.000000 0.000000 0.772840 O\n0.500000 0.000000 0.246805 O\n0.500000 0.000000 0.753195 O\n0.000000 0.500000 0.246805 O\n0.000000 0.500000 0.753195 O\n0.500000 0.500000 0.248826 O\n0.500000 0.500000 0.751174 O\n0.250602 0.000000 0.000000 O\n0.261539 0.000000 0.500000 O\n0.749398 0.000000 0.000000 O\n0.738461 0.000000 0.500000 O\n0.249857 0.500000 0.000000 O\n0.251948 0.500000 0.500000 O\n0.750143 0.500000 0.000000 O\n0.748052 0.500000 0.500000 O\n",
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],
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"volume": 622.2496390490401,
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"formula_full": "Na1 Mg30 Mn1 O32",
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"energy": -407.40421109,
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"spacegroup": 123
},
{
"id": "mp-1219503",
"created_at": "2022-09-04T14:43:58.269343Z",
"structure_string": "Ru1 Rh1\n1.0\n1.366676 -2.367152 0.000000\n1.366676 2.367152 0.000000\n0.000000 0.000000 4.337814\nRu Rh\n1 1\ndirect\n0.000000 0.000000 0.500000 Ru\n0.666667 0.333333 0.000000 Rh\n",
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"spacegroup": 187
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{
"id": "mp-1226144",
"created_at": "2022-09-04T14:43:58.278040Z",
"structure_string": "Cr12 As5 C1\n1.0\n0.000000 0.000000 -3.218666\n-3.227198 -5.589672 0.000000\n-9.683397 5.590711 0.000000\nCr As C\n12 5 1\ndirect\n0.000000 0.727561 0.500000 Cr\n0.000000 0.264655 0.000000 Cr\n0.000000 0.386360 0.389450 Cr\n0.000000 0.869226 0.863449 Cr\n0.000000 0.869226 0.136551 Cr\n0.000000 0.386360 0.610550 Cr\n0.500000 0.129793 0.500000 Cr\n0.500000 0.599504 0.000000 Cr\n0.500000 0.204122 0.205704 Cr\n0.500000 0.678820 0.678406 Cr\n0.500000 0.678820 0.321594 Cr\n0.500000 0.204122 0.794296 Cr\n0.000000 0.998475 0.339956 As\n0.000000 0.501841 0.826765 As\n0.000000 0.501841 0.173235 As\n0.000000 0.998475 0.660044 As\n0.500000 0.997337 0.000000 As\n0.500000 0.503262 0.500000 C\n",
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{
"id": "mp-1659341",
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"structure_string": "Y8 Cr12 O36\n1.0\n5.254157 -0.007669 0.004887\n-0.023270 16.324680 0.016608\n0.007060 0.007436 7.551721\nY Cr O\n8 12 36\ndirect\n0.011750 0.649838 0.752316 Y\n0.019119 0.978752 0.754828 Y\n0.510776 0.183989 0.250509 Y\n0.517075 0.853596 0.244920 Y\n0.488876 0.149466 0.749793 Y\n0.483028 0.479872 0.751424 Y\n0.979957 0.354548 0.247881 Y\n0.988300 0.683409 0.247479 Y\n0.000477 0.166363 0.499915 Cr\n0.990522 0.501628 0.496159 Cr\n0.011674 0.830802 0.503746 Cr\n0.511569 0.000793 0.494779 Cr\n0.492362 0.332852 0.508689 Cr\n0.500421 0.666569 0.499815 Cr\n0.505330 0.000762 0.009553 Cr\n0.490348 0.332752 0.994133 Cr\n0.499553 0.666651 0.999775 Cr\n0.999199 0.166723 0.999822 Cr\n0.994362 0.501632 0.009517 Cr\n0.003943 0.832044 0.989859 Cr\n0.692011 0.103282 0.466008 O\n0.723225 0.429072 0.459061 O\n0.714494 0.764689 0.435146 O\n0.216370 0.069135 0.563456 O\n0.219895 0.406370 0.535021 O\n0.183264 0.731574 0.533833 O\n0.782843 0.263824 0.062552 O\n0.811538 0.604257 0.033263 O\n0.784726 0.930585 0.034893 O\n0.306167 0.229316 0.966869 O\n0.284074 0.568871 0.938490 O\n0.286767 0.902870 0.964399 O\n0.306246 0.228331 0.533620 O\n0.286161 0.569368 0.564678 O\n0.274774 0.905847 0.540747 O\n0.782448 0.264138 0.437756 O\n0.818882 0.602068 0.466810 O\n0.774505 0.926978 0.463701 O\n0.217365 0.069626 0.938053 O\n0.220989 0.403570 0.964260 O\n0.188776 0.728815 0.967085 O\n0.695641 0.105281 0.033492 O\n0.714002 0.429020 0.035905 O\n0.716454 0.764101 0.061336 O\n0.082739 0.158943 0.250909 O\n0.078365 0.493065 0.243531 O\n0.102792 0.821840 0.248061 O\n0.602867 0.012116 0.750975 O\n0.572240 0.338070 0.746315 O\n0.583319 0.673374 0.755620 O\n0.396871 0.321362 0.251149 O\n0.417116 0.659874 0.244454 O\n0.426944 0.994957 0.246607 O\n0.916618 0.174422 0.749085 O\n0.897519 0.511369 0.752490 O\n0.922353 0.839911 0.755457 O\n",
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{
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}