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{
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"results": [
{
"id": "mp-1175903",
"created_at": "2022-09-04T14:46:31.634775Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.143514 0.000000 0.000000\n0.884956 7.648175 0.000000\n2.512027 0.770167 7.305542\nLi Mn Co O\n9 2 5 16\ndirect\n0.505563 0.815162 0.056466 Li\n0.491584 0.683592 0.441746 Li\n0.499729 0.441129 0.189956 Li\n0.499849 0.313017 0.557798 Li\n0.494589 0.064373 0.317274 Li\n0.507442 0.926062 0.688634 Li\n0.496407 0.569583 0.807157 Li\n0.502669 0.187152 0.938253 Li\n0.999397 0.747777 0.751320 Li\n0.001552 0.999466 0.996916 Mn\n0.003727 0.377537 0.874542 Mn\n0.997751 0.873519 0.381832 Co\n0.006447 0.628206 0.118328 Co\n0.998206 0.503943 0.505121 Co\n0.994860 0.255148 0.255086 Co\n0.997779 0.114747 0.625203 Co\n0.774693 0.974681 0.850498 O\n0.776385 0.855686 0.206983 O\n0.779346 0.579553 0.973040 O\n0.769450 0.462489 0.335671 O\n0.778119 0.217374 0.078836 O\n0.760376 0.095435 0.468979 O\n0.762109 0.709395 0.578341 O\n0.781027 0.340031 0.723377 O\n0.229659 0.653603 0.280840 O\n0.231684 0.515264 0.669169 O\n0.225751 0.284460 0.412130 O\n0.223553 0.155668 0.796037 O\n0.228669 0.914558 0.521089 O\n0.235324 0.795600 0.918513 O\n0.230230 0.405514 0.024355 O\n0.216077 0.040276 0.156510 O\n",
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
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"volume": 287.38902880506106,
"volume_molar": 5.408428701074288,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.20270686,
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"band_gap": 1.4708,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.402000Z",
"spacegroup": 1
},
{
"id": "mp-1522212",
"created_at": "2022-09-04T14:46:31.745745Z",
"structure_string": "Sr2 Ce2 Eu2 Nb2 O12\n1.0\n5.870835 0.007400 -0.025058\n-0.000105 6.093070 0.011921\n-0.047332 0.005510 8.442963\nSr Ce Eu Nb O\n2 2 2 2 12\ndirect\n0.981553 0.060990 0.251682 Sr\n0.018447 0.939010 0.748318 Sr\n0.000000 0.500000 -0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.519051 0.562919 0.248003 Eu\n0.480949 0.437081 0.751997 Eu\n0.500000 -0.000000 -0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.216746 0.187906 0.945134 O\n0.285831 0.684866 0.556121 O\n0.783254 0.812094 0.054866 O\n0.714169 0.315134 0.443879 O\n0.321047 0.713596 0.944822 O\n0.181824 0.216796 0.554646 O\n0.678953 0.286404 0.055178 O\n0.818176 0.783204 0.445354 O\n0.398652 0.970759 0.233058 O\n0.107497 0.474415 0.267022 O\n0.601348 0.029241 0.766942 O\n0.892503 0.525585 0.732978 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ce",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ce-Eu-Nb-O-Sr",
"density": 6.252707119899744,
"density_atomic": 0.06622317678450872,
"volume": 302.0090694996455,
"volume_molar": 9.093705636617438,
"formula_full": "Sr2 Ce2 Eu2 Nb2 O12",
"formula_reduced": "SrCeEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -182.96341057,
"energy_per_atom": -9.1481705285,
"energy_above_hull": null,
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"energy_uncorrected": -174.71941057000004,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.8904434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.929000Z",
"spacegroup": 2
},
{
"id": "mp-1201449",
"created_at": "2022-09-04T14:46:32.220497Z",
"structure_string": "Cu1 H38 C12 S8 O14\n1.0\n8.474111 0.000000 0.000000\n0.219420 9.746813 0.000000\n0.188342 1.408846 9.736714\nCu H C S O\n1 38 12 8 14\ndirect\n0.500000 0.500000 0.500000 Cu\n0.078088 0.773496 0.540387 H\n0.921912 0.226504 0.459613 H\n0.984632 0.801084 0.375009 H\n0.015368 0.198916 0.624991 H\n0.961167 0.638441 0.486605 H\n0.038833 0.361559 0.513395 H\n0.211488 0.534550 0.185676 H\n0.788512 0.465450 0.814324 H\n0.036809 0.503033 0.291306 H\n0.963191 0.496967 0.708694 H\n0.058246 0.665335 0.176795 H\n0.941754 0.334665 0.823205 H\n0.552342 0.281482 0.202700 H\n0.447658 0.718518 0.797300 H\n0.585010 0.109341 0.290805 H\n0.414990 0.890659 0.709195 H\n0.433996 0.141667 0.162153 H\n0.566004 0.858333 0.837847 H\n0.193766 0.049101 0.499128 H\n0.806234 0.950899 0.500872 H\n0.229949 0.017613 0.325327 H\n0.770051 0.982387 0.674673 H\n0.382481 0.979076 0.452162 H\n0.617519 0.020924 0.547838 H\n0.470418 0.149725 0.746032 H\n0.529582 0.850275 0.253968 H\n0.532834 0.220509 0.895834 H\n0.467166 0.779491 0.104166 H\n0.343507 0.136253 0.896425 H\n0.656493 0.863747 0.103575 H\n0.226920 0.520705 0.904309 H\n0.773080 0.479295 0.095691 H\n0.211886 0.342241 0.984575 H\n0.788114 0.657759 0.015425 H\n0.398562 0.427481 0.981970 H\n0.601438 0.572519 0.018030 H\n0.144124 0.964090 0.026371 H\n0.855876 0.035910 0.973629 H\n0.040782 0.724346 0.453071 C\n0.959218 0.275654 0.546929 C\n0.118828 0.581765 0.243856 C\n0.881172 0.418235 0.756144 C\n0.496027 0.183713 0.243322 C\n0.503973 0.816287 0.756678 C\n0.282909 0.048241 0.416958 C\n0.717091 0.951759 0.583042 C\n0.431898 0.199176 0.834419 C\n0.568102 0.800824 0.165581 C\n0.288855 0.419891 0.926326 C\n0.711145 0.580109 0.073674 C\n0.213742 0.659902 0.374183 S\n0.786258 0.340098 0.625817 S\n0.352294 0.222080 0.370949 S\n0.647706 0.777920 0.629051 S\n0.336976 0.359937 0.766264 S\n0.663024 0.640063 0.233736 S\n0.056922 0.862870 0.861938 S\n0.943078 0.137130 0.138062 S\n0.270401 0.537415 0.480492 O\n0.729599 0.462585 0.519508 O\n0.445740 0.253984 0.493049 O\n0.554260 0.746016 0.506951 O\n0.472459 0.454301 0.705349 O\n0.527541 0.545699 0.294651 O\n0.172817 0.875088 0.988098 O\n0.827183 0.124912 0.011902 O\n0.894675 0.890142 0.916180 O\n0.105325 0.109858 0.083820 O\n0.079674 0.720609 0.836174 O\n0.920326 0.279391 0.163826 O\n0.103146 0.969154 0.748540 O\n0.896854 0.030846 0.251460 O\n",
"nsites": 73,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cu-H-O-S",
"density": 1.500058441902307,
"density_atomic": 0.09077236783290926,
"volume": 804.2094939549881,
"volume_molar": 6.634332565925079,
"formula_full": "Cu1 H38 C12 S8 O14",
"formula_reduced": "CuH38C12(S4O7)2",
"formula_anonymous": "AB8C12D14E38",
"energy": -387.84640343000007,
"energy_per_atom": -5.312964430547946,
"energy_above_hull": null,
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"energy_uncorrected": -378.22840343,
"band_gap": 0.7565,
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"updated_at": "2021-11-28T01:37:33.074000Z",
"spacegroup": 2
},
{
"id": "mp-1076450",
"created_at": "2022-09-04T14:46:41.884576Z",
"structure_string": "Sr12 Ca20 Mn16 Fe16 O80\n1.0\n-0.000300 -0.001350 10.995448\n11.159524 -0.000349 -0.000305\n-5.580089 15.655022 -5.499476\nSr Ca Mn Fe O\n12 20 16 16 80\ndirect\n0.309341 0.560305 0.610815 Sr\n0.806305 0.057567 0.608605 Sr\n0.808499 0.559965 0.610831 Sr\n0.196611 0.438754 0.386619 Sr\n0.199121 0.442640 0.892644 Sr\n0.694817 0.936593 0.385745 Sr\n0.058926 0.299342 0.609562 Sr\n0.059160 0.802545 0.610855 Sr\n0.558833 0.300495 0.611181 Sr\n0.448827 0.199739 0.890488 Sr\n0.946174 0.197957 0.386094 Sr\n0.948605 0.200084 0.891475 Sr\n0.306892 0.063276 0.107581 Ca\n0.306303 0.059399 0.604336 Ca\n0.306623 0.565133 0.109182 Ca\n0.805011 0.062428 0.105389 Ca\n0.806929 0.563437 0.107894 Ca\n0.200719 0.935813 0.391313 Ca\n0.201512 0.939086 0.896758 Ca\n0.698981 0.437766 0.391535 Ca\n0.700832 0.439573 0.896032 Ca\n0.700112 0.937806 0.894373 Ca\n0.055356 0.293555 0.107026 Ca\n0.055542 0.794154 0.106902 Ca\n0.555702 0.293591 0.107641 Ca\n0.556276 0.793467 0.105979 Ca\n0.556501 0.796079 0.606160 Ca\n0.449661 0.205607 0.391679 Ca\n0.448136 0.704864 0.391604 Ca\n0.451147 0.706932 0.895616 Ca\n0.948863 0.704190 0.391701 Ca\n0.950407 0.707934 0.896746 Ca\n0.110622 0.092278 0.246552 Mn\n0.116369 0.094758 0.752919 Mn\n0.109285 0.600474 0.247617 Mn\n0.114282 0.603973 0.753457 Mn\n0.605574 0.097585 0.246801 Mn\n0.607887 0.094968 0.749691 Mn\n0.607434 0.594096 0.248148 Mn\n0.613937 0.605816 0.754352 Mn\n0.360854 0.401618 0.247301 Mn\n0.367474 0.403261 0.752716 Mn\n0.356190 0.901133 0.249033 Mn\n0.365430 0.900712 0.751506 Mn\n0.855450 0.405723 0.247961 Mn\n0.860387 0.409148 0.755122 Mn\n0.861097 0.897092 0.245152 Mn\n0.858474 0.898405 0.751391 Mn\n0.006253 0.000342 0.002402 Fe\n0.004014 0.997849 0.497230 Fe\n0.005461 0.501954 0.003048 Fe\n0.001764 0.499459 0.496813 Fe\n0.506392 0.000658 0.002157 Fe\n0.501980 0.998217 0.497765 Fe\n0.506910 0.501699 0.003019 Fe\n0.502552 0.499131 0.496466 Fe\n0.256768 0.251755 0.003721 Fe\n0.253301 0.247249 0.496778 Fe\n0.256820 0.752592 0.003190 Fe\n0.254166 0.750294 0.498600 Fe\n0.755551 0.251611 0.002971 Fe\n0.751468 0.249268 0.496851 Fe\n0.755870 0.750096 0.001035 Fe\n0.751539 0.746560 0.496136 Fe\n0.126752 0.118050 0.490836 O\n0.127293 0.120409 0.993428 O\n0.120947 0.624519 0.489891 O\n0.123529 0.626200 0.993342 O\n0.619739 0.122384 0.488778 O\n0.627359 0.120303 0.992791 O\n0.621590 0.618684 0.486886 O\n0.624475 0.620539 0.989193 O\n0.136445 0.381908 0.016518 O\n0.130619 0.376453 0.504710 O\n0.135880 0.880318 0.012370 O\n0.134026 0.879072 0.504508 O\n0.636733 0.381561 0.014588 O\n0.629584 0.376886 0.503205 O\n0.635239 0.879020 0.012586 O\n0.627032 0.872322 0.505242 O\n0.371144 0.115800 0.487843 O\n0.373173 0.117003 0.991619 O\n0.377577 0.623762 0.490814 O\n0.378587 0.624084 0.993889 O\n0.874357 0.120182 0.493093 O\n0.872768 0.117382 0.992246 O\n0.871270 0.617596 0.487711 O\n0.872754 0.617882 0.988635 O\n0.386297 0.384780 0.015331 O\n0.381499 0.377020 0.504291 O\n0.385894 0.883067 0.012596 O\n0.382823 0.881471 0.509904 O\n0.884216 0.383741 0.013960 O\n0.877944 0.378673 0.502991 O\n0.886652 0.881917 0.013127 O\n0.881286 0.875047 0.502677 O\n0.083761 0.094014 0.135174 O\n0.081762 0.079126 0.636044 O\n0.076513 0.598571 0.134840 O\n0.070935 0.584683 0.635464 O\n0.577234 0.095849 0.134542 O\n0.577427 0.084064 0.634709 O\n0.581481 0.596150 0.136348 O\n0.574560 0.589567 0.636301 O\n0.438839 0.407804 0.362452 O\n0.445260 0.412262 0.867539 O\n0.436563 0.905306 0.363381 O\n0.451400 0.909523 0.866248 O\n0.937991 0.414962 0.362348 O\n0.942781 0.411819 0.867645 O\n0.941485 0.910387 0.362115 O\n0.943570 0.907490 0.866398 O\n0.334659 0.289137 0.135516 O\n0.328165 0.296072 0.635730 O\n0.330240 0.792491 0.136202 O\n0.325404 0.798324 0.635263 O\n0.829867 0.291632 0.136222 O\n0.822870 0.307421 0.637661 O\n0.830543 0.785968 0.132976 O\n0.820503 0.800236 0.634039 O\n0.190122 0.196656 0.361977 O\n0.190557 0.205079 0.867136 O\n0.194708 0.703810 0.363832 O\n0.199352 0.710559 0.867740 O\n0.687650 0.201769 0.362571 O\n0.687288 0.207485 0.864556 O\n0.691619 0.698130 0.362268 O\n0.698449 0.714551 0.867353 O\n0.428028 0.069653 0.249329 O\n0.428398 0.066160 0.743368 O\n0.429554 0.573573 0.248980 O\n0.441041 0.575161 0.758602 O\n0.931342 0.061465 0.239882 O\n0.939300 0.058477 0.750292 O\n0.929287 0.572366 0.249008 O\n0.940483 0.575131 0.760222 O\n0.180134 0.431212 0.240678 O\n0.192276 0.441230 0.751500 O\n0.177782 0.922462 0.247704 O\n0.193250 0.932451 0.759970 O\n0.675673 0.424587 0.247853 O\n0.686471 0.438621 0.759262 O\n0.681575 0.931539 0.240898 O\n0.680085 0.927131 0.752004 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240743090000615,
"density_atomic": 0.07496763054504767,
"volume": 1920.8290158439931,
"volume_molar": 8.032987992572776,
"formula_full": "Sr12 Ca20 Mn16 Fe16 O80",
"formula_reduced": "Sr3Ca5Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1089.31855149,
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"updated_at": "2021-11-28T01:37:49.707000Z",
"spacegroup": 1
},
{
"id": "mp-1200135",
"created_at": "2022-09-04T14:46:41.557983Z",
"structure_string": "Ca4 N8 O40\n1.0\n8.796513 0.000000 0.000000\n0.000000 6.423116 0.000000\n0.000000 4.757005 14.239092\nCa N O\n4 8 40\ndirect\n0.913787 0.137816 0.851295 Ca\n0.586213 0.137816 0.351295 Ca\n0.086213 0.862184 0.148705 Ca\n0.413787 0.862184 0.648705 Ca\n0.878356 0.442053 0.668756 N\n0.621644 0.442053 0.168756 N\n0.121644 0.557947 0.331244 N\n0.378356 0.557947 0.831244 N\n0.239338 0.988844 0.918843 N\n0.260662 0.988844 0.418843 N\n0.760662 0.011156 0.081157 N\n0.739338 0.011156 0.581157 N\n0.000127 0.429601 0.717634 O\n0.499873 0.429601 0.217634 O\n0.999873 0.570399 0.282366 O\n0.500127 0.570399 0.782366 O\n0.765293 0.325389 0.712077 O\n0.734707 0.325389 0.212077 O\n0.234707 0.674611 0.287923 O\n0.265293 0.674611 0.787923 O\n0.870903 0.556856 0.586217 O\n0.629097 0.556856 0.086217 O\n0.129097 0.443144 0.413783 O\n0.370903 0.443144 0.913783 O\n0.141653 0.950914 0.987214 O\n0.358347 0.950914 0.487214 O\n0.858347 0.049086 0.012786 O\n0.641653 0.049086 0.512786 O\n0.183415 0.090285 0.837808 O\n0.316585 0.090285 0.337808 O\n0.816585 0.909715 0.162192 O\n0.683415 0.909715 0.662192 O\n0.371721 0.931261 0.931190 O\n0.128279 0.931261 0.431190 O\n0.628279 0.068739 0.068810 O\n0.871721 0.068739 0.568810 O\n0.792398 0.686510 0.848624 O\n0.707602 0.686510 0.348624 O\n0.207602 0.313490 0.151376 O\n0.292398 0.313490 0.651376 O\n0.720290 0.786306 0.898504 O\n0.779710 0.786306 0.398504 O\n0.279710 0.213694 0.101496 O\n0.220290 0.213694 0.601496 O\n0.033598 0.506783 0.963095 O\n0.466402 0.506783 0.463095 O\n0.966402 0.493217 0.036905 O\n0.533598 0.493217 0.536905 O\n0.895720 0.802813 0.791981 O\n0.604280 0.802813 0.291981 O\n0.104280 0.197187 0.208019 O\n0.395720 0.197187 0.708019 O\n",
"nsites": 52,
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"elements": [
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"N",
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],
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"volume": 804.5232702085516,
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"formula_full": "Ca4 N8 O40",
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"energy": -300.87701474,
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},
{
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