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{
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{
"id": "mp-1223299",
"created_at": "2022-09-04T14:47:07.052834Z",
"structure_string": "Mn8 Fe4 P12 O48\n1.0\n5.971546 0.000000 0.000000\n0.000000 10.942408 0.000000\n0.000000 4.398013 13.185614\nMn Fe P O\n8 4 12 48\ndirect\n0.000000 0.828750 0.456429 Mn\n0.000000 0.162045 0.122243 Mn\n0.500000 0.279027 0.933790 Mn\n0.500000 0.616917 0.601362 Mn\n0.500000 0.948592 0.266593 Mn\n0.500000 0.506611 0.210718 Mn\n0.500000 0.839491 0.877872 Mn\n0.500000 0.172140 0.545177 Mn\n0.000000 0.707002 0.070583 Fe\n0.000000 0.038890 0.738999 Fe\n0.000000 0.372478 0.404631 Fe\n0.000000 0.496592 0.781136 Fe\n0.000000 0.098469 0.494694 P\n0.000000 0.432007 0.161254 P\n0.000000 0.766501 0.826883 P\n0.000000 0.861471 0.235371 P\n0.000000 0.192157 0.901736 P\n0.000000 0.527066 0.568386 P\n0.500000 0.235441 0.168855 P\n0.500000 0.568220 0.836109 P\n0.500000 0.901559 0.502495 P\n0.500000 0.470791 0.434088 P\n0.500000 0.804958 0.099481 P\n0.500000 0.137224 0.766148 P\n0.000000 0.408288 0.533149 O\n0.000000 0.743363 0.198771 O\n0.000000 0.071437 0.867796 O\n0.000000 0.012516 0.425908 O\n0.000000 0.345849 0.093031 O\n0.000000 0.682914 0.757651 O\n0.500000 0.924043 0.136189 O\n0.500000 0.256369 0.802530 O\n0.500000 0.588999 0.471916 O\n0.500000 0.325150 0.235396 O\n0.500000 0.657671 0.902917 O\n0.500000 0.990854 0.569091 O\n0.200328 0.197625 0.467028 O\n0.200323 0.530992 0.134071 O\n0.200649 0.865888 0.801081 O\n0.797319 0.859214 0.307450 O\n0.797057 0.190286 0.973915 O\n0.799521 0.524468 0.642382 O\n0.702752 0.140564 0.196060 O\n0.705861 0.475919 0.860392 O\n0.702306 0.806169 0.529607 O\n0.294928 0.472699 0.363654 O\n0.295144 0.806195 0.029146 O\n0.295338 0.138317 0.695480 O\n0.297248 0.140564 0.196060 O\n0.294139 0.475919 0.860392 O\n0.297694 0.806169 0.529607 O\n0.705072 0.472699 0.363654 O\n0.704856 0.806195 0.029146 O\n0.704662 0.138317 0.695480 O\n0.799672 0.197625 0.467028 O\n0.799677 0.530992 0.134071 O\n0.799351 0.865888 0.801081 O\n0.202681 0.859214 0.307450 O\n0.202943 0.190286 0.973915 O\n0.200479 0.524468 0.642382 O\n0.000000 0.349669 0.272486 O\n0.000000 0.683977 0.938186 O\n0.000000 0.015742 0.605460 O\n0.000000 0.982470 0.140819 O\n0.000000 0.312767 0.808394 O\n0.000000 0.648181 0.474543 O\n0.500000 0.987859 0.390973 O\n0.500000 0.321275 0.057112 O\n0.500000 0.656969 0.724264 O\n0.500000 0.350202 0.529875 O\n0.500000 0.684729 0.195538 O\n0.500000 0.017638 0.862443 O\n",
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"formula_full": "Mn8 Fe4 P12 O48",
"formula_reduced": "Mn2Fe(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -582.0211696900001,
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"updated_at": "2021-11-28T01:37:52.514000Z",
"spacegroup": 6
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{
"id": "mp-1222104",
"created_at": "2022-09-04T14:47:06.664890Z",
"structure_string": "Mn4 Co4 Si3 Ge1\n1.0\n3.683150 0.000000 0.000000\n0.000000 5.765093 0.000000\n0.000000 0.038028 6.920327\nMn Co Si Ge\n4 4 3 1\ndirect\n0.000000 0.535483 0.687183 Mn\n0.000000 0.021956 0.819692 Mn\n0.500000 0.478350 0.309236 Mn\n0.500000 0.973888 0.183846 Mn\n0.000000 0.658076 0.061223 Co\n0.000000 0.152817 0.432451 Co\n0.500000 0.343014 0.945944 Co\n0.500000 0.833512 0.560073 Co\n0.000000 0.267198 0.122137 Si\n0.000000 0.766435 0.375812 Si\n0.500000 0.732619 0.880261 Si\n0.500000 0.236650 0.622142 Ge\n",
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],
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"density": 6.92020231166562,
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"volume": 146.94416321866055,
"volume_molar": 7.374320289693237,
"formula_full": "Mn4 Co4 Si3 Ge1",
"formula_reduced": "Mn4Co4Si3Ge",
"formula_anonymous": "AB3C4D4",
"energy": -90.65730308,
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"updated_at": "2021-11-28T01:37:53.577000Z",
"spacegroup": 6
},
{
"id": "mp-775189",
"created_at": "2022-09-04T14:47:05.982095Z",
"structure_string": "Li12 Mn6 Fe6 P12 O48\n1.0\n6.130398 0.000000 0.000000\n0.000000 10.506304 0.000000\n0.000000 0.018900 14.296164\nLi Mn Fe P O\n12 6 6 12 48\ndirect\n0.251257 0.000711 0.000059 Li\n0.748743 0.000711 0.000059 Li\n0.250971 0.499721 0.166604 Li\n0.749029 0.499721 0.166604 Li\n0.250862 0.000163 0.333392 Li\n0.749138 0.000163 0.333392 Li\n0.251077 0.499955 0.500143 Li\n0.748923 0.499955 0.500143 Li\n0.250874 0.000529 0.666723 Li\n0.749126 0.000529 0.666723 Li\n0.251271 0.499817 0.833249 Li\n0.748729 0.499817 0.833249 Li\n0.000000 0.718393 0.008275 Mn\n0.000000 0.218670 0.158223 Mn\n0.500000 0.781246 0.174885 Mn\n0.000000 0.718723 0.341837 Mn\n0.000000 0.218477 0.491601 Mn\n0.000000 0.718309 0.675092 Mn\n0.500000 0.281503 0.324397 Fe\n0.500000 0.781590 0.508948 Fe\n0.500000 0.281500 0.657872 Fe\n0.000000 0.218331 0.825451 Fe\n0.500000 0.781777 0.842020 Fe\n0.500000 0.281354 0.990673 Fe\n0.500000 0.592163 0.028409 P\n0.500000 0.094416 0.137353 P\n0.000000 0.907661 0.195816 P\n0.000000 0.406847 0.305075 P\n0.500000 0.592651 0.363117 P\n0.500000 0.093477 0.470676 P\n0.000000 0.906853 0.528131 P\n0.000000 0.405709 0.638983 P\n0.500000 0.593482 0.695831 P\n0.500000 0.093969 0.804661 P\n0.000000 0.907836 0.861002 P\n0.000000 0.406013 0.971156 P\n0.500000 0.454573 0.068948 O\n0.298664 0.661598 0.073242 O\n0.701336 0.661598 0.073242 O\n0.000000 0.404231 0.078388 O\n0.000000 0.904647 0.087935 O\n0.298768 0.163814 0.092052 O\n0.701232 0.163814 0.092052 O\n0.500000 0.956840 0.096388 O\n0.000000 0.044300 0.237072 O\n0.798608 0.837583 0.239902 O\n0.201392 0.837583 0.239902 O\n0.500000 0.097056 0.244728 O\n0.500000 0.596111 0.255484 O\n0.797180 0.336603 0.261728 O\n0.202820 0.336603 0.261728 O\n0.000000 0.543269 0.262493 O\n0.500000 0.454928 0.403332 O\n0.299102 0.662846 0.407927 O\n0.700898 0.662846 0.407927 O\n0.000000 0.404885 0.412630 O\n0.000000 0.904953 0.420892 O\n0.700953 0.162895 0.425506 O\n0.299047 0.162895 0.425506 O\n0.500000 0.955378 0.430905 O\n0.000000 0.043025 0.570683 O\n0.797108 0.836299 0.571651 O\n0.202892 0.836299 0.571651 O\n0.500000 0.097291 0.578653 O\n0.500000 0.597547 0.588253 O\n0.202979 0.336186 0.595145 O\n0.797021 0.336186 0.595145 O\n0.000000 0.542367 0.597097 O\n0.500000 0.455361 0.735872 O\n0.299127 0.663042 0.741253 O\n0.700873 0.663042 0.741253 O\n0.000000 0.402348 0.746818 O\n0.000000 0.904485 0.753681 O\n0.702686 0.163685 0.760062 O\n0.297314 0.163685 0.760062 O\n0.500000 0.956354 0.764126 O\n0.000000 0.044921 0.902356 O\n0.797428 0.837606 0.905110 O\n0.202572 0.837606 0.905110 O\n0.500000 0.097236 0.912225 O\n0.500000 0.596930 0.920675 O\n0.202598 0.335587 0.927185 O\n0.797402 0.335587 0.927185 O\n0.000000 0.542736 0.929012 O\n",
"nsites": 84,
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"elements": [
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"P",
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],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.404173098933302,
"density_atomic": 0.09122652470916176,
"volume": 920.7848294977742,
"volume_molar": 6.601304586795473,
"formula_full": "Li12 Mn6 Fe6 P12 O48",
"formula_reduced": "Li2MnFe(PO4)2",
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"energy": -645.7265622699999,
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{
"id": "mp-1235015",
"created_at": "2022-09-04T14:47:10.272556Z",
"structure_string": "Li1 Co1 Pt3 O6\n1.0\n3.181802 0.000000 0.000000\n0.000000 6.392780 -1.908375\n0.000000 0.148569 6.235481\nLi Co Pt O\n1 1 3 6\ndirect\n0.000000 0.244679 0.709923 Li\n0.000000 0.549132 0.536692 Co\n0.000000 0.994624 0.999705 Pt\n0.500001 0.509241 0.015787 Pt\n0.500001 0.967791 0.478021 Pt\n0.000000 0.894951 0.656639 O\n0.000000 0.070058 0.330725 O\n0.000000 0.683436 0.956233 O\n0.000000 0.316408 0.041053 O\n0.500001 0.405309 0.672106 O\n0.500001 0.614369 0.353117 O\n",
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"formula_full": "Li1 Co1 Pt3 O6",
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{
"id": "mp-1239152",
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"structure_string": "Hf4 Cr4 Cu4 S16\n1.0\n11.527059 0.000000 -0.105124\n0.000000 3.575711 0.000000\n-0.105444 0.000000 12.438423\nHf Cr Cu S\n4 4 4 16\ndirect\n0.885268 0.750000 0.924858 Hf\n0.159393 0.250000 0.674761 Hf\n0.850918 0.750000 0.308139 Hf\n0.350569 0.750000 0.198142 Hf\n0.114017 0.250000 0.068090 Cr\n0.394392 0.750000 0.569933 Cr\n0.615615 0.250000 0.437796 Cr\n0.641641 0.250000 0.805176 Cr\n0.109999 0.750000 0.466850 Cu\n0.882998 0.250000 0.546990 Cu\n0.404420 0.250000 0.937603 Cu\n0.597432 0.750000 0.057862 Cu\n0.009310 0.750000 0.627295 S\n0.987433 0.250000 0.382609 S\n0.478855 0.250000 0.119076 S\n0.524238 0.750000 0.880922 S\n0.035583 0.250000 0.878832 S\n0.976036 0.750000 0.121552 S\n0.478880 0.750000 0.389346 S\n0.527571 0.250000 0.617138 S\n0.208519 0.250000 0.244216 S\n0.768123 0.750000 0.754629 S\n0.291823 0.750000 0.741740 S\n0.710385 0.250000 0.256886 S\n0.242893 0.750000 0.017239 S\n0.744170 0.250000 0.980927 S\n0.261416 0.250000 0.503929 S\n0.748103 0.750000 0.487465 S\n",
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{
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"created_at": "2022-09-04T14:47:04.262956Z",
"structure_string": "Mg1 Cr8 P4 O20\n1.0\n7.939048 0.000000 -0.048515\n0.000000 6.623477 0.000000\n-0.039437 0.000000 7.592441\nMg Cr P O\n1 8 4 20\ndirect\n0.759387 0.250000 0.098477 Mg\n0.018481 0.986395 0.997922 Cr\n0.018481 0.513605 0.997922 Cr\n0.168026 0.250000 0.727230 Cr\n0.338403 0.750000 0.222398 Cr\n0.478162 0.992618 0.512176 Cr\n0.478162 0.507382 0.512176 Cr\n0.650062 0.250000 0.763875 Cr\n0.819749 0.750000 0.293763 Cr\n0.105095 0.750000 0.623882 P\n0.364147 0.250000 0.142256 P\n0.606249 0.750000 0.882068 P\n0.907849 0.250000 0.387723 P\n0.071109 0.250000 0.490348 O\n0.109451 0.750000 0.125167 O\n0.128681 0.939948 0.749019 O\n0.128681 0.560052 0.749019 O\n0.221998 0.250000 0.000417 O\n0.253060 0.750000 0.491883 O\n0.351276 0.060266 0.262163 O\n0.351276 0.439734 0.262163 O\n0.404917 0.250000 0.641036 O\n0.441801 0.750000 0.986322 O\n0.532490 0.250000 0.045675 O\n0.559067 0.750000 0.371011 O\n0.614315 0.562662 0.756465 O\n0.614315 0.937338 0.756465 O\n0.741198 0.250000 0.486398 O\n0.761670 0.750000 0.011802 O\n0.898375 0.067210 0.250363 O\n0.898375 0.432790 0.250363 O\n0.898760 0.250000 0.887173 O\n0.931930 0.750000 0.537195 O\n",
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{
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"structure_string": "Rb12 Ca1 Cl4 O4\n1.0\n7.968209 -0.679456 0.000000\n-0.696773 8.389664 0.000000\n0.000000 0.000000 11.355682\nRb Ca Cl O\n12 1 4 4\ndirect\n0.098230 0.500457 0.250000 Rb\n0.243553 0.165066 0.486576 Rb\n0.243553 0.165066 0.013424 Rb\n0.289456 0.691287 0.950396 Rb\n0.289456 0.691287 0.549604 Rb\n0.451846 0.956101 0.250000 Rb\n0.562682 0.045798 0.750000 Rb\n0.734877 0.301760 0.031197 Rb\n0.734877 0.301760 0.468803 Rb\n0.771987 0.844853 0.051225 Rb\n0.771987 0.844853 0.448775 Rb\n0.854998 0.600499 0.750000 Rb\n0.103363 0.321091 0.750000 Ca\n0.929437 0.129579 0.250000 Cl\n0.506890 0.506288 0.250000 Cl\n0.459200 0.412558 0.750000 Cl\n0.048523 0.980971 0.750000 Cl\n0.024511 0.425627 0.906345 O\n0.024511 0.425627 0.593655 O\n0.511365 0.994735 0.999983 O\n0.511365 0.994735 0.500017 O\n",
"nsites": 21,
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"elements": [
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],
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"formula_full": "Rb12 Ca1 Cl4 O4",
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{
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