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{
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{
"id": "mp-764620",
"created_at": "2022-09-04T14:43:03.036457Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n-5.252126 0.000000 0.000000\n-0.157953 -9.148571 0.000000\n2.589047 4.479406 10.171507\nLi Fe B O\n2 8 8 24\ndirect\n0.276880 0.273115 0.892204 Li\n0.260567 0.247331 0.155396 Li\n0.009754 0.350002 0.379718 Fe\n0.263399 0.929448 0.875015 Fe\n0.488539 0.150685 0.628977 Fe\n0.237620 0.574219 0.131135 Fe\n0.773430 0.442526 0.880900 Fe\n0.519567 0.852561 0.377908 Fe\n0.983637 0.648787 0.629437 Fe\n0.731234 0.058577 0.122105 Fe\n0.029233 0.686295 0.379971 B\n0.268699 0.596751 0.871282 B\n0.472966 0.813013 0.625434 B\n0.236359 0.906114 0.135183 B\n0.521000 0.182769 0.372894 B\n0.770334 0.118205 0.884586 B\n0.979379 0.315640 0.632591 B\n0.733210 0.383179 0.119272 B\n0.027999 0.119328 0.890270 O\n0.116997 0.696773 0.825345 O\n0.149453 0.496433 0.914332 O\n0.151885 0.210139 0.649305 O\n0.025578 0.414792 0.572038 O\n0.239682 0.824591 0.665919 O\n0.262849 0.674721 0.339360 O\n0.528444 0.588838 0.875182 O\n0.608385 0.217891 0.833417 O\n0.477125 0.086493 0.435258 O\n0.343798 0.285149 0.351255 O\n0.640546 0.028405 0.931570 O\n0.355933 0.007452 0.093124 O\n0.639793 0.701261 0.631163 O\n0.533143 0.925238 0.577648 O\n0.386896 0.806439 0.181961 O\n0.470309 0.378471 0.107930 O\n0.751494 0.330834 0.678580 O\n0.748518 0.169849 0.327053 O\n0.969160 0.574655 0.428303 O\n0.861476 0.797337 0.373271 O\n0.862083 0.473610 0.073419 O\n0.891720 0.286478 0.174110 O\n0.976007 0.913126 0.130110 O\n",
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"volume": 488.735292731042,
"volume_molar": 7.007696969538429,
"formula_full": "Li2 Fe8 B8 O24",
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"updated_at": "2021-11-28T01:36:11.810000Z",
"spacegroup": 1
},
{
"id": "mp-849704",
"created_at": "2022-09-04T14:40:10.674707Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n-5.237586 0.000000 0.000000\n-0.162376 -9.137951 0.000000\n2.610372 4.482300 10.087767\nLi Fe B O\n2 8 8 24\ndirect\n0.286521 0.273803 0.903942 Li\n0.764842 0.750945 0.158395 Li\n0.016702 0.349718 0.370896 Fe\n0.267226 0.931618 0.881282 Fe\n0.480038 0.151968 0.623752 Fe\n0.251057 0.557696 0.137146 Fe\n0.770125 0.445560 0.879500 Fe\n0.510753 0.850797 0.379149 Fe\n0.975866 0.647418 0.628159 Fe\n0.747658 0.069017 0.125946 Fe\n0.023082 0.685123 0.379685 B\n0.266991 0.600376 0.873411 B\n0.471960 0.816168 0.631752 B\n0.233685 0.888035 0.125456 B\n0.529669 0.189650 0.377934 B\n0.768558 0.109416 0.876270 B\n0.975720 0.316356 0.630032 B\n0.730991 0.397250 0.121901 B\n0.029302 0.096689 0.876157 O\n0.119886 0.706522 0.830570 O\n0.143064 0.496781 0.910691 O\n0.141854 0.204897 0.644239 O\n0.033840 0.420509 0.576512 O\n0.241491 0.830971 0.677539 O\n0.261112 0.676096 0.344339 O\n0.529504 0.597666 0.881738 O\n0.625641 0.223701 0.837731 O\n0.469739 0.079793 0.429751 O\n0.364813 0.303238 0.373192 O\n0.631003 0.018022 0.916229 O\n0.352232 0.971318 0.069974 O\n0.633297 0.700472 0.634757 O\n0.531671 0.926052 0.581202 O\n0.398024 0.792521 0.178348 O\n0.465264 0.377987 0.097167 O\n0.743463 0.331543 0.674704 O\n0.760682 0.175168 0.335803 O\n0.961561 0.581284 0.433151 O\n0.849156 0.788730 0.355663 O\n0.847042 0.504550 0.082468 O\n0.892210 0.308538 0.178426 O\n0.977779 0.893551 0.128966 O\n",
"nsites": 42,
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"elements": [
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"Fe",
"B",
"O"
],
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"density": 3.2024154013099504,
"density_atomic": 0.08699098647520151,
"volume": 482.80864146738844,
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"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
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"spacegroup": 1
},
{
"id": "mp-770248",
"created_at": "2022-09-04T14:40:58.614343Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.240134 0.000000 0.000000\n0.000000 8.421036 0.000000\n0.000000 0.743210 10.230409\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.971163 0.742465 0.625892 Li\n0.528837 0.742465 0.125892 Li\n0.028837 0.257535 0.374108 Li\n0.471163 0.257535 0.874108 Li\n0.250133 0.669663 0.354331 Mn\n0.249867 0.669663 0.854331 Mn\n0.749867 0.330337 0.645669 Mn\n0.750133 0.330337 0.145669 Mn\n0.756684 0.574088 0.387649 P\n0.743316 0.574088 0.887649 P\n0.243316 0.425912 0.612351 P\n0.256684 0.425912 0.112351 P\n0.245143 0.949074 0.395278 C\n0.254857 0.949074 0.895278 C\n0.754857 0.050926 0.604722 C\n0.745143 0.050926 0.104722 C\n0.262225 0.893989 0.278532 O\n0.767780 0.909857 0.581686 O\n0.237775 0.893989 0.778532 O\n0.241215 0.828041 0.486807 O\n0.732220 0.909857 0.081686 O\n0.258785 0.828041 0.986807 O\n0.946218 0.686206 0.348368 O\n0.559471 0.675232 0.342246 O\n0.940529 0.675232 0.842246 O\n0.553782 0.686206 0.848368 O\n0.231461 0.584360 0.678824 O\n0.760934 0.535059 0.538732 O\n0.268539 0.584360 0.178824 O\n0.739066 0.535059 0.038732 O\n0.239066 0.464941 0.461268 O\n0.768539 0.415640 0.321176 O\n0.260934 0.464941 0.961268 O\n0.731461 0.415640 0.821176 O\n0.053782 0.313794 0.651632 O\n0.440529 0.324768 0.657754 O\n0.446218 0.313794 0.151632 O\n0.059471 0.324768 0.157754 O\n0.758785 0.171959 0.513193 O\n0.232220 0.090143 0.418314 O\n0.741215 0.171959 0.013193 O\n0.737775 0.106011 0.721468 O\n0.267780 0.090143 0.918314 O\n0.762225 0.106011 0.221468 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.679382509112536,
"density_atomic": 0.08184652405933945,
"volume": 537.5915532845306,
"volume_molar": 7.3578454665147355,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.33767162000004,
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"updated_at": "2021-11-28T01:35:20.308000Z",
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},
{
"id": "mp-697981",
"created_at": "2022-09-04T14:39:06.936908Z",
"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 4.9213298979513365,
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"volume": 753.4040342464275,
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"formula_full": "Cd12 H8 C4 Se4 O32",
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"energy": -337.33838219,
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"spacegroup": 62
},
{
"id": "mp-1202130",
"created_at": "2022-09-04T14:40:23.682691Z",
"structure_string": "K4 U4 Se8 O32\n1.0\n10.240241 0.000000 0.000000\n0.000000 9.050216 0.000000\n0.000000 8.387468 9.743393\nK U Se O\n4 4 8 32\ndirect\n0.551223 0.281997 0.441254 K\n0.948777 0.281997 0.941254 K\n0.448777 0.718003 0.558746 K\n0.051223 0.718003 0.058746 K\n0.796812 0.809767 0.309757 U\n0.703188 0.809767 0.809757 U\n0.203188 0.190233 0.690243 U\n0.296812 0.190233 0.190243 U\n0.959379 0.204533 0.303132 Se\n0.540621 0.204533 0.803132 Se\n0.040621 0.795467 0.696868 Se\n0.459379 0.795467 0.196868 Se\n0.129765 0.718757 0.400231 Se\n0.370235 0.718757 0.900231 Se\n0.870235 0.281243 0.599769 Se\n0.629765 0.281243 0.099769 Se\n0.859604 0.385376 0.254473 O\n0.640396 0.385376 0.754473 O\n0.140396 0.614624 0.745527 O\n0.359604 0.614624 0.245527 O\n0.906461 0.109311 0.230855 O\n0.593539 0.109311 0.730855 O\n0.093539 0.890689 0.769145 O\n0.406461 0.890689 0.269145 O\n0.973153 0.705441 0.458032 O\n0.526847 0.705441 0.958032 O\n0.026847 0.294559 0.541968 O\n0.473153 0.294559 0.041968 O\n0.191201 0.911439 0.384747 O\n0.308799 0.911439 0.884747 O\n0.808799 0.088561 0.615253 O\n0.691201 0.088561 0.115253 O\n0.787979 0.471524 0.454684 O\n0.712021 0.471524 0.954684 O\n0.212021 0.528476 0.545316 O\n0.287979 0.528476 0.045316 O\n0.607768 0.689785 0.269975 O\n0.892232 0.689785 0.769975 O\n0.392232 0.310215 0.730025 O\n0.107768 0.310215 0.230025 O\n0.906072 0.826952 0.188674 O\n0.593928 0.826952 0.688674 O\n0.093928 0.173048 0.811326 O\n0.406072 0.173048 0.311326 O\n0.694697 0.817393 0.422266 O\n0.805303 0.817393 0.922266 O\n0.305303 0.182607 0.577734 O\n0.194697 0.182607 0.077734 O\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "K4 U4 Se8 O32",
"formula_reduced": "KU(SeO4)2",
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"spacegroup": 14
},
{
"id": "mp-761265",
"created_at": "2022-09-04T14:46:41.340912Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.251825 0.000000 0.000000\n-0.147646 9.132946 0.000000\n-2.384973 -4.549294 10.265456\nLi Fe B O\n2 8 8 24\ndirect\n0.510360 0.844682 0.340131 Li\n0.229876 0.590746 0.836927 Li\n0.984901 0.979448 0.625469 Fe\n0.732515 0.051517 0.114487 Fe\n0.511581 0.517056 0.371182 Fe\n0.765004 0.437694 0.877008 Fe\n0.226203 0.551692 0.119808 Fe\n0.491300 0.468878 0.621503 Fe\n0.020421 0.027666 0.368496 Fe\n0.262110 0.945448 0.875004 Fe\n0.979185 0.308886 0.626322 B\n0.743052 0.734986 0.128667 B\n0.532830 0.182646 0.374165 B\n0.763251 0.758800 0.873033 B\n0.469462 0.804636 0.615570 B\n0.236745 0.226749 0.128577 B\n0.018662 0.693860 0.375814 B\n0.261677 0.271313 0.863646 B\n0.978112 0.205401 0.123410 O\n0.893495 0.886050 0.174477 O\n0.858489 0.599298 0.062666 O\n0.855213 0.573081 0.367823 O\n0.937416 0.850444 0.416106 O\n0.754204 0.157208 0.323924 O\n0.753120 0.341202 0.673051 O\n0.506569 0.728731 0.154013 O\n0.369100 0.381102 0.183454 O\n0.526607 0.643597 0.569293 O\n0.637527 0.918357 0.614949 O\n0.372399 0.096331 0.077206 O\n0.638426 0.894043 0.926165 O\n0.382618 0.058197 0.372833 O\n0.467876 0.339105 0.427990 O\n0.599576 0.608844 0.823759 O\n0.521586 0.282908 0.868978 O\n0.262155 0.675687 0.344212 O\n0.240148 0.838550 0.657189 O\n0.023375 0.150419 0.563173 O\n0.155570 0.431936 0.647021 O\n0.142663 0.414663 0.907188 O\n0.111150 0.125134 0.816395 O\n0.013144 0.759014 0.864595 O\n",
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"formula_full": "Li2 Fe8 B8 O24",
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},
{
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