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{
"id": "mp-1245084",
"created_at": "2022-09-04T14:48:29.313284Z",
"structure_string": "Fe32 O48\n1.0\n10.636199 -0.993743 -0.174894\n-0.992841 9.733745 -0.602541\n-0.150091 -0.580720 10.653384\nFe O\n32 48\ndirect\n0.176189 0.791750 0.043765 Fe\n0.558905 0.446375 0.822617 Fe\n0.678875 0.794321 0.791653 Fe\n0.952653 0.158184 0.420441 Fe\n0.442327 0.378341 0.330110 Fe\n0.418935 0.696294 0.876021 Fe\n0.563127 0.053037 0.777644 Fe\n0.699635 0.695251 0.052813 Fe\n0.104967 0.432277 0.594359 Fe\n0.132996 0.664932 0.765883 Fe\n0.886380 0.762581 0.225636 Fe\n0.243084 0.351646 0.907510 Fe\n0.814547 0.317290 0.683628 Fe\n0.165906 0.340262 0.320065 Fe\n0.074125 0.160982 0.071450 Fe\n0.273227 0.882958 0.641983 Fe\n0.145649 0.150303 0.622610 Fe\n0.651187 0.554721 0.585167 Fe\n0.484843 0.754460 0.555026 Fe\n0.429566 0.211884 0.013749 Fe\n0.647054 0.706836 0.351825 Fe\n0.691439 0.411363 0.141799 Fe\n0.336585 0.609682 0.155168 Fe\n0.634431 0.174890 0.358990 Fe\n0.633328 0.982743 0.079414 Fe\n0.994974 0.859409 0.874897 Fe\n0.848926 0.114169 0.845708 Fe\n0.876715 0.442709 0.401834 Fe\n0.186344 0.659750 0.391314 Fe\n0.444540 0.874786 0.303857 Fe\n0.968524 0.473928 0.990678 Fe\n0.783707 0.946028 0.530641 Fe\n0.796067 0.567302 0.491252 O\n0.759582 0.866236 0.149968 O\n0.672636 0.407101 0.691604 O\n0.911305 0.322069 0.532089 O\n0.745589 0.325596 0.293934 O\n0.770631 0.089392 0.419144 O\n0.448636 0.873000 0.704504 O\n0.423147 0.309502 0.864195 O\n0.848182 0.390207 0.087841 O\n0.998343 0.528363 0.697115 O\n0.508459 0.340279 0.161094 O\n0.550858 0.097669 0.961392 O\n0.287037 0.070887 0.635735 O\n0.064783 0.477630 0.397808 O\n0.734460 0.107437 0.694840 O\n0.335689 0.543188 0.981858 O\n0.160661 0.321651 0.736298 O\n0.085264 0.942078 0.030561 O\n0.885828 0.312725 0.844110 O\n0.539477 0.033045 0.234221 O\n0.306888 0.806441 0.175389 O\n0.870864 0.685534 0.041065 O\n0.973437 0.047723 0.557649 O\n0.053705 0.703467 0.252364 O\n0.640202 0.508216 0.983576 O\n0.683153 0.776011 0.608017 O\n0.144576 0.266926 0.485487 O\n0.521675 0.279058 0.437560 O\n0.102500 0.847560 0.723287 O\n0.095243 0.623539 0.138880 O\n0.907020 0.109674 0.002870 O\n0.100462 0.362296 0.019023 O\n0.598720 0.792934 0.955330 O\n0.329271 0.810856 0.463348 O\n0.849338 0.917802 0.811760 O\n0.532979 0.604486 0.737804 O\n0.285835 0.242070 0.278587 O\n0.036866 0.669394 0.909370 O\n0.027080 0.194986 0.253577 O\n0.827653 0.820734 0.389171 O\n0.247884 0.185060 0.999163 O\n0.729998 0.604193 0.223996 O\n0.231206 0.619996 0.629152 O\n0.578631 0.873446 0.438120 O\n0.294085 0.505945 0.298503 O\n0.266473 0.775683 0.884634 O\n0.507134 0.705620 0.221821 O\n0.524839 0.575721 0.450545 O\n",
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"elements": [
"Fe",
"O"
],
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"density": 3.89858165788865,
"density_atomic": 0.07351140383657981,
"volume": 1088.2665249849497,
"volume_molar": 8.19211774731928,
"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -600.94073669,
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"updated_at": "2021-11-28T01:39:38.811000Z",
"spacegroup": 1
},
{
"id": "mp-1245089",
"created_at": "2022-09-04T14:48:25.790052Z",
"structure_string": "Co40 O40\n1.0\n10.069570 0.482136 -0.005117\n0.452197 10.002655 -0.225197\n0.015452 -0.219451 10.176912\nCo O\n40 40\ndirect\n0.350776 0.062033 0.030593 Co\n0.017632 0.597474 0.588034 Co\n0.050658 0.138846 0.663223 Co\n0.689186 0.711428 0.058224 Co\n0.144660 0.999139 0.169954 Co\n0.876009 0.554644 0.291428 Co\n0.956000 0.846663 0.825132 Co\n0.660609 0.367148 0.275704 Co\n0.504906 0.523143 0.730533 Co\n0.942532 0.327949 0.471303 Co\n0.326713 0.060334 0.432748 Co\n0.636124 0.156597 0.148603 Co\n0.205488 0.635409 0.254318 Co\n0.823023 0.931950 0.070118 Co\n0.774090 0.660371 0.792659 Co\n0.314425 0.651652 0.528707 Co\n0.443281 0.304540 0.948361 Co\n0.659366 0.566112 0.524543 Co\n0.228636 0.853132 0.680243 Co\n0.894746 0.160421 0.929063 Co\n0.477680 0.566877 0.273721 Co\n0.998343 0.833179 0.407249 Co\n0.448591 0.720565 0.956221 Co\n0.193151 0.852750 0.974186 Co\n0.418185 0.845228 0.225216 Co\n0.714015 0.447268 0.988692 Co\n0.997475 0.663069 0.065307 Co\n0.600215 0.980389 0.899864 Co\n0.990882 0.451159 0.828174 Co\n0.110777 0.321203 0.055554 Co\n0.265880 0.357477 0.652649 Co\n0.677539 0.965066 0.399666 Co\n0.363489 0.074295 0.703567 Co\n0.807765 0.020369 0.626234 Co\n0.782468 0.354000 0.679411 Co\n0.553412 0.219142 0.518080 Co\n0.916846 0.131118 0.258582 Co\n0.356864 0.273741 0.241065 Co\n0.219165 0.566433 0.839878 Co\n0.507910 0.869006 0.574014 Co\n0.848536 0.304219 0.301227 O\n0.615311 0.035662 0.596567 O\n0.213601 0.022528 0.601466 O\n0.214451 0.549244 0.638414 O\n0.292379 0.252302 0.052201 O\n0.323435 0.464128 0.265789 O\n0.290474 0.749925 0.835004 O\n0.001463 0.488940 0.424965 O\n0.000803 0.855607 0.016882 O\n0.674110 0.551896 0.338249 O\n0.477857 0.905241 0.028131 O\n0.240071 0.801805 0.147954 O\n0.095549 0.774232 0.553735 O\n0.522179 0.675922 0.130920 O\n0.614679 0.594922 0.877562 O\n0.500412 0.680354 0.605845 O\n0.748175 0.826436 0.909030 O\n0.029735 0.997794 0.328949 O\n0.296213 0.081945 0.245097 O\n0.545715 0.225609 0.318378 O\n0.604791 0.387621 0.606093 O\n0.080798 0.325332 0.693985 O\n0.107483 0.497244 0.986201 O\n0.489536 0.927887 0.389758 O\n0.827921 0.570691 0.095052 O\n0.819586 0.547468 0.635542 O\n0.942156 0.028977 0.775669 O\n0.007840 0.697515 0.263241 O\n0.590450 0.341098 0.077670 O\n0.840594 0.342406 0.865928 O\n0.350654 0.707864 0.364188 O\n0.873870 0.195844 0.574571 O\n0.729912 0.091504 0.988472 O\n0.372991 0.427695 0.817762 O\n0.014829 0.162754 0.090417 O\n0.761209 0.018158 0.237162 O\n0.980963 0.653521 0.804203 O\n0.453083 0.113914 0.860038 O\n0.830457 0.876049 0.490862 O\n0.364442 0.211713 0.555871 O\n",
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"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.868444412489702,
"density_atomic": 0.07825288192509634,
"volume": 1022.3265652576988,
"volume_molar": 7.695743098336485,
"formula_full": "Co40 O40",
"formula_reduced": "CoO",
"formula_anonymous": "AB",
"energy": -555.49730542,
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"updated_at": "2021-11-28T01:39:19.514000Z",
"spacegroup": 1
},
{
"id": "mp-777577",
"created_at": "2022-09-04T14:48:26.856775Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n4.437595 7.603784 0.000000\n-4.437595 7.603784 0.000000\n0.000000 4.737977 13.723792\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.854580 0.736288 0.512841 Li\n0.500294 0.749778 0.625233 Li\n0.764579 0.645100 0.986938 Li\n0.250222 0.499706 0.374767 Li\n0.645016 0.263527 0.236881 Li\n0.736473 0.354984 0.763119 Li\n0.263712 0.145420 0.487159 Li\n0.354900 0.235421 0.013062 Li\n0.750331 0.998746 0.876490 Li\n0.001254 0.249669 0.123510 Li\n0.236813 0.854506 0.262257 Li\n0.145494 0.763187 0.737743 Li\n0.077307 0.319628 0.910042 Mn\n0.680372 0.922693 0.089958 Mn\n0.423555 0.682636 0.838268 V\n0.317364 0.576445 0.161732 V\n0.923002 0.182650 0.337954 V\n0.182227 0.423046 0.588251 V\n0.817350 0.076998 0.662046 V\n0.576954 0.817773 0.411749 V\n0.869663 0.417621 0.506373 P\n0.630503 0.582156 0.243602 P\n0.824414 0.675623 0.749621 P\n0.083451 0.629936 0.992279 P\n0.673782 0.326218 0.000000 P\n0.582379 0.130337 0.493627 P\n0.417844 0.369497 0.756398 P\n0.324377 0.175586 0.250379 P\n0.917105 0.869679 0.256061 P\n0.173372 0.826628 0.500000 P\n0.370064 0.916549 0.007721 P\n0.130321 0.082895 0.743939 P\n0.719237 0.608466 0.511178 O\n0.613888 0.660752 0.328869 O\n0.668004 0.692526 0.144617 O\n0.834060 0.305108 0.604653 O\n0.886121 0.339502 0.420932 O\n0.190039 0.643092 0.496758 O\n0.892115 0.557742 0.843757 O\n0.451070 0.572211 0.259713 O\n0.946815 0.602819 0.656274 O\n0.108454 0.719129 0.260775 O\n0.780539 0.390829 0.239319 O\n0.641422 0.691576 0.745483 O\n0.855738 0.312177 0.004403 O\n0.160002 0.613308 0.078516 O\n0.660498 0.113879 0.579068 O\n0.551749 0.397679 0.093683 O\n0.199340 0.663644 0.894877 O\n0.391534 0.280763 0.488822 O\n0.602321 0.448251 0.906317 O\n0.694892 0.165940 0.395347 O\n0.048907 0.427927 0.490393 O\n0.427789 0.548930 0.740287 O\n0.308424 0.358578 0.254517 O\n0.927851 0.048671 0.240803 O\n0.075230 0.447729 0.009267 O\n0.687823 0.144262 0.995597 O\n0.572073 0.951093 0.509607 O\n0.951329 0.072149 0.759197 O\n0.307474 0.331996 0.855383 O\n0.397181 0.053185 0.343726 O\n0.609171 0.219461 0.760681 O\n0.805322 0.833781 0.354803 O\n0.442258 0.107885 0.156243 O\n0.339248 0.386112 0.671131 O\n0.839523 0.885739 0.170490 O\n0.140610 0.191237 0.248093 O\n0.356908 0.809961 0.503242 O\n0.221481 0.105058 0.015356 O\n0.894942 0.778519 0.984644 O\n0.052296 0.898182 0.593615 O\n0.552271 0.924770 0.990733 O\n0.101818 0.947704 0.406385 O\n0.808763 0.859390 0.751907 O\n0.114261 0.160477 0.829510 O\n0.166219 0.194678 0.645197 O\n0.336356 0.800660 0.105123 O\n0.386692 0.839998 0.921484 O\n0.280871 0.891546 0.739225 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9376966218010443,
"density_atomic": 0.08637905116147807,
"volume": 926.1504835292415,
"volume_molar": 6.9717607209439425,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.04607338,
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"updated_at": "2021-11-28T01:39:22.016000Z",
"spacegroup": 5
},
{
"id": "mp-1219120",
"created_at": "2022-09-04T14:48:23.200445Z",
"structure_string": "Sm2 H36 Br6 O36\n1.0\n5.978302 -10.354722 0.000000\n5.978302 10.354722 0.000000\n0.000000 0.000000 6.809432\nSm H Br O\n2 36 6 36\ndirect\n0.666667 0.333333 0.750021 Sm\n0.333333 0.666667 0.250021 Sm\n0.748641 0.116441 0.751996 H\n0.367799 0.251359 0.751996 H\n0.883559 0.632201 0.751996 H\n0.367799 0.116441 0.751996 H\n0.883559 0.251359 0.751996 H\n0.748641 0.632201 0.751996 H\n0.251359 0.883559 0.251996 H\n0.632201 0.748641 0.251996 H\n0.116441 0.367799 0.251996 H\n0.632201 0.883559 0.251996 H\n0.116441 0.748641 0.251996 H\n0.251359 0.367799 0.251996 H\n0.630388 0.502010 0.066621 H\n0.871622 0.369612 0.066621 H\n0.497990 0.128378 0.066621 H\n0.871622 0.502010 0.066621 H\n0.497990 0.369612 0.066621 H\n0.630388 0.128378 0.066621 H\n0.369830 0.498078 0.933362 H\n0.128248 0.630170 0.933362 H\n0.501922 0.871752 0.933362 H\n0.128248 0.498078 0.933362 H\n0.501922 0.630170 0.933362 H\n0.369830 0.871752 0.933362 H\n0.369612 0.497990 0.566621 H\n0.128378 0.630388 0.566621 H\n0.502010 0.871622 0.566621 H\n0.128378 0.497990 0.566621 H\n0.502010 0.630388 0.566621 H\n0.369612 0.871622 0.566621 H\n0.630170 0.501922 0.433362 H\n0.871752 0.369830 0.433362 H\n0.498078 0.128248 0.433362 H\n0.871752 0.501922 0.433362 H\n0.498078 0.369830 0.433362 H\n0.630170 0.128248 0.433362 H\n0.868985 0.737970 0.257824 Br\n0.868985 0.131015 0.257824 Br\n0.262030 0.131015 0.257824 Br\n0.131015 0.262030 0.757824 Br\n0.131015 0.868985 0.757824 Br\n0.737970 0.868985 0.757824 Br\n0.579228 0.158457 0.993508 O\n0.579228 0.420772 0.993508 O\n0.841543 0.420772 0.993508 O\n0.420761 0.841522 0.006325 O\n0.420761 0.579239 0.006325 O\n0.158478 0.579239 0.006325 O\n0.420772 0.841543 0.493508 O\n0.420772 0.579228 0.493508 O\n0.158457 0.579228 0.493508 O\n0.579239 0.158478 0.506325 O\n0.579239 0.420761 0.506325 O\n0.841522 0.420761 0.506325 O\n0.788730 0.577460 0.746021 O\n0.788730 0.211270 0.746021 O\n0.422540 0.211270 0.746021 O\n0.211270 0.422540 0.246021 O\n0.211270 0.788730 0.246021 O\n0.577460 0.788730 0.246021 O\n0.931938 0.636754 0.249864 O\n0.704815 0.068062 0.249864 O\n0.363246 0.295185 0.249864 O\n0.704815 0.636754 0.249864 O\n0.363246 0.068062 0.249864 O\n0.931938 0.295185 0.249864 O\n0.068062 0.363246 0.749864 O\n0.295185 0.931938 0.749864 O\n0.636754 0.704815 0.749864 O\n0.295185 0.363246 0.749864 O\n0.636754 0.931938 0.749864 O\n0.068062 0.704815 0.749864 O\n0.907070 0.814140 0.044129 O\n0.907070 0.092930 0.044129 O\n0.185860 0.092930 0.044129 O\n0.092930 0.185860 0.544129 O\n0.092930 0.907070 0.544129 O\n0.814140 0.907070 0.544129 O\n",
"nsites": 80,
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"elements": [
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"H",
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],
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"volume": 843.0574618442844,
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"formula_full": "Sm2 H36 Br6 O36",
"formula_reduced": "SmH18(BrO6)3",
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"energy": -415.09622694,
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"spacegroup": 186
},
{
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}