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{
"count": 146323,
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"results": [
{
"id": "mp-1245157",
"created_at": "2022-09-04T14:39:35.929061Z",
"structure_string": "Mg40 O40\n1.0\n9.519906 -0.220692 -0.060578\n-0.229843 11.008340 0.046700\n-0.053185 0.028031 9.365832\nMg O\n40 40\ndirect\n0.534008 0.798046 0.251113 Mg\n0.149973 0.526894 0.821209 Mg\n0.730108 0.447276 0.091298 Mg\n0.585409 0.042355 0.578448 Mg\n0.311304 0.349174 0.636400 Mg\n0.285957 0.512240 0.144566 Mg\n0.624380 0.312088 0.724296 Mg\n0.651423 0.556644 0.671837 Mg\n0.891962 0.191991 0.245169 Mg\n0.922153 0.881636 0.399732 Mg\n0.009896 0.338778 0.031906 Mg\n0.058702 0.131218 0.492293 Mg\n0.060177 0.635745 0.556910 Mg\n0.269957 0.800775 0.061765 Mg\n0.859030 0.601625 0.903657 Mg\n0.996012 0.634161 0.170199 Mg\n0.772371 0.129418 0.964713 Mg\n0.757206 0.867896 0.048336 Mg\n0.416913 0.724407 0.862371 Mg\n0.189154 0.773956 0.337049 Mg\n0.789280 0.352258 0.437528 Mg\n0.693337 0.005324 0.315939 Mg\n0.425584 0.108731 0.815358 Mg\n0.479993 0.457228 0.913734 Mg\n0.766216 0.656144 0.366106 Mg\n0.433452 0.003514 0.121867 Mg\n0.373124 0.597352 0.529752 Mg\n0.235169 0.879784 0.651306 Mg\n0.340322 0.261893 0.058456 Mg\n0.359767 0.082725 0.409984 Mg\n0.594812 0.235940 0.203471 Mg\n0.522444 0.488972 0.321342 Mg\n0.991557 0.345444 0.657133 Mg\n0.182047 0.352455 0.359259 Mg\n0.107965 0.163801 0.857930 Mg\n0.027638 0.814440 0.889621 Mg\n0.595609 0.788014 0.534724 Mg\n0.866061 0.807671 0.672049 Mg\n0.123554 0.052610 0.143216 Mg\n0.847215 0.039397 0.697302 Mg\n0.654740 0.031346 0.099881 O\n0.771984 0.275402 0.092765 O\n0.999370 0.662505 0.764112 O\n0.698869 0.182486 0.381068 O\n0.495662 0.437838 0.615689 O\n0.500963 0.694779 0.685858 O\n0.385327 0.022013 0.634451 O\n0.745511 0.832837 0.270200 O\n0.539020 0.664548 0.380632 O\n0.233147 0.825189 0.858792 O\n0.982576 0.703577 0.367713 O\n0.934975 0.497750 0.050733 O\n0.250596 0.218372 0.492606 O\n0.105109 0.346716 0.844713 O\n0.241582 0.921239 0.213265 O\n0.242985 0.734457 0.528386 O\n0.275799 0.092442 0.966303 O\n0.673369 0.519036 0.888847 O\n0.156151 0.478143 0.609586 O\n0.437537 0.287271 0.844616 O\n0.197093 0.667600 0.170982 O\n0.660376 0.129310 0.762983 O\n0.503654 0.946823 0.381306 O\n0.900876 0.741951 0.036741 O\n0.479867 0.817911 0.047968 O\n0.407620 0.157785 0.220198 O\n0.992004 0.162581 0.683471 O\n0.743156 0.935685 0.551967 O\n0.503730 0.402249 0.123537 O\n0.031723 0.911004 0.588364 O\n0.768792 0.679915 0.572051 O\n0.982655 0.042477 0.312980 O\n0.184072 0.345373 0.146123 O\n0.853296 0.917938 0.852933 O\n0.731675 0.483487 0.304291 O\n0.324068 0.487214 0.357754 O\n0.325196 0.564895 0.932376 O\n0.791959 0.395606 0.639919 O\n0.983060 0.143640 0.029615 O\n0.981915 0.297012 0.402860 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.728925953408256,
"density_atomic": 0.08154929099910162,
"volume": 981.001784563416,
"volume_molar": 7.384663540565108,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -478.33639268,
"energy_per_atom": -5.9792049085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.85639268,
"band_gap": 2.0815,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.911000Z",
"spacegroup": 1
},
{
"id": "mp-1099653",
"created_at": "2022-09-04T14:39:36.037773Z",
"structure_string": "Sr8 Ca24 Fe4 Co28 O80\n1.0\n-0.005044 -0.001664 10.707882\n11.188928 0.005784 -0.004448\n-5.584059 15.341254 -5.354696\nSr Ca Fe Co O\n8 24 4 28 80\ndirect\n0.307801 0.563553 0.607630 Sr\n0.806330 0.061999 0.610210 Sr\n0.198462 0.439246 0.893653 Sr\n0.052959 0.291173 0.607770 Sr\n0.056414 0.799387 0.610493 Sr\n0.561442 0.297682 0.609689 Sr\n0.451113 0.204306 0.891568 Sr\n0.941332 0.199400 0.383657 Sr\n0.305448 0.063880 0.110429 Ca\n0.304958 0.059673 0.604839 Ca\n0.306745 0.570320 0.111831 Ca\n0.805455 0.067532 0.107577 Ca\n0.803798 0.566002 0.110483 Ca\n0.803268 0.566227 0.606867 Ca\n0.197914 0.433646 0.387981 Ca\n0.197154 0.926482 0.389177 Ca\n0.195934 0.933334 0.895720 Ca\n0.696605 0.436360 0.390662 Ca\n0.699061 0.430543 0.895642 Ca\n0.692662 0.935694 0.389015 Ca\n0.697938 0.938720 0.892212 Ca\n0.053367 0.291320 0.110567 Ca\n0.059675 0.792867 0.110520 Ca\n0.556899 0.294543 0.111921 Ca\n0.552756 0.795176 0.110822 Ca\n0.555314 0.795527 0.607016 Ca\n0.449362 0.207571 0.388155 Ca\n0.445085 0.707005 0.389447 Ca\n0.442933 0.714728 0.895498 Ca\n0.943191 0.206124 0.893330 Ca\n0.946880 0.703138 0.388704 Ca\n0.949352 0.709155 0.894742 Ca\n0.102092 0.594581 0.749175 Fe\n0.615526 0.600019 0.755544 Fe\n0.363100 0.412600 0.751989 Fe\n0.361947 0.909906 0.751776 Fe\n0.007299 0.000287 0.002417 Co\n-0.000923 0.992628 0.491260 Co\n0.007218 0.502081 0.005541 Co\n0.000519 0.498619 0.495009 Co\n0.507099 0.001192 0.002941 Co\n0.503020 0.998406 0.495453 Co\n0.507661 0.503492 0.003622 Co\n0.505532 0.499398 0.494987 Co\n0.255931 0.251375 0.004806 Co\n0.253839 0.244449 0.493884 Co\n0.256787 0.752995 0.003534 Co\n0.254922 0.747113 0.497336 Co\n0.758730 0.252704 0.006633 Co\n0.748982 0.248895 0.490878 Co\n0.756298 0.751556 0.000687 Co\n0.749927 0.746798 0.492925 Co\n0.110215 0.089681 0.246892 Co\n0.109414 0.091825 0.755676 Co\n0.107081 0.591998 0.248354 Co\n0.605953 0.094247 0.249778 Co\n0.608864 0.091324 0.747725 Co\n0.607964 0.594850 0.249268 Co\n0.356891 0.405954 0.248535 Co\n0.358752 0.906372 0.251202 Co\n0.857857 0.409305 0.249804 Co\n0.857798 0.408315 0.753298 Co\n0.856981 0.901105 0.245768 Co\n0.857014 0.902221 0.752996 Co\n0.121479 0.108592 0.488469 O\n0.127817 0.125943 0.991755 O\n0.122667 0.614861 0.481641 O\n0.123941 0.626130 0.991395 O\n0.616598 0.123242 0.480789 O\n0.629483 0.125889 0.994380 O\n0.620236 0.618645 0.485002 O\n0.630040 0.631208 0.989942 O\n0.130282 0.386593 0.016981 O\n0.137267 0.366097 0.502820 O\n0.136521 0.883504 0.015324 O\n0.134979 0.872553 0.505197 O\n0.639695 0.385949 0.018194 O\n0.639219 0.382600 0.508109 O\n0.634673 0.888902 0.016340 O\n0.632340 0.871297 0.506028 O\n0.365240 0.119736 0.483888 O\n0.379081 0.110822 0.993623 O\n0.372040 0.618394 0.482993 O\n0.379219 0.624007 0.994404 O\n0.864141 0.115682 0.483778 O\n0.874097 0.113372 0.988243 O\n0.866987 0.620794 0.483253 O\n0.877789 0.609816 0.989662 O\n0.381066 0.378483 0.017263 O\n0.387043 0.380629 0.502527 O\n0.387518 0.883477 0.017521 O\n0.382075 0.880774 0.508410 O\n0.884659 0.379031 0.015129 O\n0.879078 0.383957 0.508657 O\n0.885972 0.877489 0.015768 O\n0.881061 0.880246 0.500814 O\n0.090887 0.102769 0.141558 O\n0.083710 0.086147 0.644689 O\n0.088035 0.603195 0.141476 O\n0.076296 0.591909 0.635622 O\n0.589693 0.106499 0.144915 O\n0.581240 0.090361 0.637765 O\n0.588881 0.605986 0.143008 O\n0.588244 0.601220 0.640893 O\n0.444705 0.398545 0.356014 O\n0.451423 0.404579 0.862677 O\n0.442766 0.898306 0.358185 O\n0.456534 0.902115 0.863020 O\n0.945066 0.407084 0.357909 O\n0.941739 0.394828 0.858672 O\n0.945068 0.896773 0.354888 O\n0.946729 0.895496 0.860453 O\n0.335538 0.287199 0.142172 O\n0.334394 0.289298 0.640786 O\n0.339621 0.789379 0.145700 O\n0.336169 0.793773 0.639426 O\n0.842689 0.288982 0.145036 O\n0.828258 0.300078 0.643036 O\n0.837075 0.784626 0.139306 O\n0.829882 0.793319 0.642650 O\n0.192552 0.207718 0.354381 O\n0.192781 0.206706 0.863858 O\n0.194516 0.706163 0.354502 O\n0.199027 0.714750 0.858163 O\n0.686355 0.211198 0.359543 O\n0.692858 0.207631 0.855217 O\n0.692616 0.711877 0.354833 O\n0.707762 0.721246 0.864858 O\n0.424791 0.066744 0.249299 O\n0.424265 0.065658 0.743967 O\n0.425580 0.567026 0.249336 O\n0.434964 0.575849 0.758218 O\n0.925931 0.056019 0.239795 O\n0.929933 0.065494 0.758721 O\n0.924642 0.569114 0.248203 O\n0.922568 0.572168 0.752331 O\n0.174490 0.431454 0.248274 O\n0.182238 0.439867 0.750303 O\n0.176153 0.929478 0.249691 O\n0.185817 0.934996 0.760546 O\n0.675465 0.433473 0.249554 O\n0.679419 0.440820 0.760159 O\n0.677342 0.934911 0.249645 O\n0.673090 0.929859 0.750925 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.3506186709937795,
"density_atomic": 0.07833421092236038,
"volume": 1838.277277634457,
"volume_molar": 7.687753140155763,
"formula_full": "Sr8 Ca24 Fe4 Co28 O80",
"formula_reduced": "Sr2Ca6FeCo7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1003.68815924,
"energy_per_atom": -6.970056661388889,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -893.84015924,
"band_gap": 0.0405000000000002,
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"is_magnetic": true,
"total_magnetization": 116.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.499000Z",
"spacegroup": 1
},
{
"id": "mp-1175082",
"created_at": "2022-09-04T14:39:36.057403Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.959863 0.000000 0.000000\n0.138446 5.057362 0.000000\n1.227278 2.171101 14.383129\nLi Mn Co O\n7 2 3 12\ndirect\n0.085367 0.415674 0.834934 Li\n0.756817 0.739435 0.491320 Li\n0.406389 0.081958 0.176999 Li\n0.582229 0.922476 0.831813 Li\n0.265965 0.255551 0.489616 Li\n0.905721 0.586438 0.175670 Li\n0.333132 0.667306 0.332954 Li\n0.996266 0.000151 0.002765 Mn\n0.169485 0.831603 0.664363 Mn\n0.670134 0.332549 0.663609 Co\n0.495418 0.500413 0.002529 Co\n0.833081 0.166985 0.333328 Co\n0.568667 0.219254 0.923379 O\n0.206223 0.549827 0.587699 O\n0.871980 0.912545 0.259134 O\n0.076105 0.711882 0.926253 O\n0.698162 0.005938 0.590706 O\n0.360744 0.357022 0.259728 O\n0.640461 0.653983 0.740216 O\n0.303862 0.978942 0.406518 O\n0.919490 0.292080 0.076347 O\n0.131262 0.114530 0.741382 O\n0.794864 0.421246 0.408310 O\n0.428176 0.782211 0.080428 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.066503675521027,
"density_atomic": 0.11147108165053939,
"volume": 215.30247706072984,
"volume_molar": 5.402424261818275,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.08461657,
"energy_per_atom": -6.503525690416667,
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"energy_uncorrected": -139.59061657,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.840000Z",
"spacegroup": 1
},
{
"id": "mp-686681",
"created_at": "2022-09-04T14:39:36.291423Z",
"structure_string": "Ca12 Ga12 Si6 H4 O48\n1.0\n7.792948 0.000000 0.000000\n-2.681650 7.509116 0.000000\n-2.562658 -3.655481 19.051504\nCa Ga Si H O\n12 12 6 4 48\ndirect\n0.901329 0.901861 0.096124 Ca\n0.481017 0.474069 0.238910 Ca\n0.673958 0.977745 0.333672 Ca\n0.145358 0.132616 0.573277 Ca\n0.336593 0.643685 0.668514 Ca\n0.954369 0.652361 0.331632 Ca\n0.573722 0.560417 0.429048 Ca\n0.800497 0.801801 0.902076 Ca\n0.622666 0.322252 0.668205 Ca\n0.236101 0.227528 0.763464 Ca\n0.996701 0.284457 0.999839 Ca\n0.285942 0.001749 0.999475 Ca\n0.416223 0.671823 0.081863 Ga\n0.007377 0.255570 0.246872 Ga\n0.667474 0.420664 0.086549 Ga\n0.743510 0.250766 0.498840 Ga\n0.410040 0.911301 0.834598 Ga\n0.251391 0.998792 0.250176 Ga\n0.753754 0.999833 0.749469 Ga\n0.582387 0.083584 0.165719 Ga\n0.911794 0.671179 0.586004 Ga\n0.258983 0.750308 0.500092 Ga\n0.578761 0.333003 0.917966 Ga\n0.924540 0.423297 0.832998 Ga\n0.087024 0.585755 0.167352 Si\n0.084601 0.328055 0.417141 Si\n0.670412 0.919441 0.581612 Si\n0.318727 0.077234 0.415677 Si\n0.332920 0.580770 0.916323 Si\n0.996265 0.748953 0.749958 Si\n0.657513 0.306240 0.328987 H\n0.232359 0.230449 0.114868 H\n0.328056 0.973994 0.664632 H\n0.986765 0.653134 0.993275 H\n0.735301 0.749483 0.275777 O\n0.444660 0.910634 0.087997 O\n0.088109 0.795087 0.185849 O\n0.927047 0.472841 0.097543 O\n0.674653 0.434157 0.337093 O\n0.285522 0.572722 0.151683 O\n0.043081 0.496840 0.238515 O\n0.640743 0.643105 0.096093 O\n0.744006 0.481178 0.519843 O\n0.955469 0.238627 0.339277 O\n0.544970 0.133808 0.422552 O\n0.336617 0.099069 0.666492 O\n0.969217 0.244645 0.477299 O\n0.146905 0.146232 0.074616 O\n0.569928 0.308212 0.156630 O\n0.702698 0.132179 0.574248 O\n0.276335 0.273012 0.426440 O\n0.224005 0.216555 0.242085 O\n0.494043 0.036660 0.248260 O\n0.610247 0.890511 0.657729 O\n0.219091 0.787240 0.755203 O\n0.208008 0.947290 0.340063 O\n0.822164 0.083594 0.182990 O\n0.624236 0.888158 0.812167 O\n0.791390 0.805161 0.396209 O\n0.240820 0.967671 0.477681 O\n0.972202 0.947980 0.754900 O\n0.358607 0.792294 0.909675 O\n0.864294 0.883651 0.574656 O\n0.156565 0.721555 0.578322 O\n0.271274 0.546144 0.992398 O\n0.999989 0.780559 0.001041 O\n0.880983 0.615195 0.673871 O\n0.507142 0.774241 0.517766 O\n0.170856 0.436792 0.851497 O\n0.488724 0.691433 0.337647 O\n0.391801 0.411741 0.604754 O\n0.453007 0.468183 0.725408 O\n0.151047 0.550946 0.425565 O\n0.911895 0.643678 0.811658 O\n0.526555 0.545192 0.908243 O\n0.828408 0.391914 0.912933 O\n0.552333 0.262541 0.002658 O\n0.150940 0.352236 0.664354 O\n0.062761 0.068544 0.924217 O\n0.810889 0.245100 0.753472 O\n0.413769 0.145328 0.848344 O\n0.781348 0.997173 0.997970 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ca",
"Ga",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Ga-H-O-Si",
"density": 3.363394330271994,
"density_atomic": 0.07355191668647726,
"volume": 1114.8587785894633,
"volume_molar": 8.187605478277346,
"formula_full": "Ca12 Ga12 Si6 H4 O48",
"formula_reduced": "Ca6Ga6Si3(HO12)2",
"formula_anonymous": "A2B3C6D6E24",
"energy": -559.7599942,
"energy_per_atom": -6.826341392682927,
"energy_above_hull": null,
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"energy_uncorrected": -526.7839942,
"band_gap": 0.0,
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"total_magnetization": 5.9949092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.277000Z",
"spacegroup": 1
},
{
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