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{
"count": 146323,
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"results": [
{
"id": "mp-24696",
"created_at": "2022-09-04T14:45:11.220864Z",
"structure_string": "Mg6 Sb12 H144 O108\n1.0\n16.237883 -0.000001 0.000000\n-8.118940 14.062419 0.000000\n0.000000 0.000000 9.933413\nH O Mg Sb\n144 108 6 12\ndirect\n0.998006 0.098867 0.804018 H\n0.901133 0.899139 0.804018 H\n0.100861 0.001994 0.804018 H\n0.091972 0.094510 0.204106 H\n0.905490 0.997462 0.204106 H\n0.002538 0.908028 0.204106 H\n0.570980 0.241343 0.712934 H\n0.758657 0.329637 0.712934 H\n0.670363 0.429020 0.712934 H\n0.657685 0.227876 0.112146 H\n0.772124 0.429809 0.112146 H\n0.570191 0.342315 0.112146 H\n0.336306 0.574070 0.212755 H\n0.425930 0.762236 0.212755 H\n0.237764 0.663694 0.212755 H\n0.327910 0.765207 0.814472 H\n0.234793 0.562702 0.814472 H\n0.437298 0.672090 0.814472 H\n0.348245 0.174226 0.858954 H\n0.825774 0.174020 0.858954 H\n0.825980 0.651755 0.858954 H\n0.342915 0.106925 0.742551 H\n0.893075 0.235990 0.742551 H\n0.764010 0.657085 0.742551 H\n0.477352 0.187660 0.075495 H\n0.812340 0.289692 0.075495 H\n0.710308 0.522648 0.075495 H\n0.441767 0.102598 0.185781 H\n0.897402 0.339169 0.185781 H\n0.660831 0.558233 0.185781 H\n0.437358 0.004922 0.752528 H\n0.995078 0.432436 0.752528 H\n0.567564 0.562642 0.752528 H\n0.503809 0.104187 0.827466 H\n0.895813 0.399623 0.827466 H\n0.600377 0.496191 0.827466 H\n0.333734 0.893607 0.159890 H\n0.106393 0.440127 0.159890 H\n0.559873 0.666266 0.159890 H\n0.357234 0.863625 0.017740 H\n0.136375 0.493609 0.017740 H\n0.506391 0.642766 0.017740 H\n0.231851 0.905699 0.752723 H\n0.094301 0.326152 0.752723 H\n0.673848 0.768149 0.752723 H\n0.196469 0.849912 0.892028 H\n0.150088 0.346557 0.892028 H\n0.653443 0.803531 0.892028 H\n0.175955 0.988891 0.031233 H\n0.011109 0.187063 0.031233 H\n0.812937 0.824045 0.031233 H\n0.233032 0.008847 0.170664 H\n0.991152 0.224185 0.170664 H\n0.775815 0.766968 0.170664 H\n0.508025 0.994191 0.059305 H\n0.005809 0.513834 0.059305 H\n0.486166 0.491975 0.059305 H\n0.565566 0.989867 0.182213 H\n0.010133 0.575698 0.182213 H\n0.424302 0.434434 0.182213 H\n0.664171 0.105254 0.765401 H\n0.894746 0.558917 0.765401 H\n0.441083 0.335829 0.765401 H\n0.683038 0.157114 0.910109 H\n0.842886 0.525924 0.910109 H\n0.474076 0.316962 0.910109 H\n0.828805 0.057075 0.092723 H\n0.942925 0.771729 0.092723 H\n0.228271 0.171195 0.092723 H\n0.763722 0.088706 0.174812 H\n0.911294 0.675016 0.174812 H\n0.324984 0.236278 0.174812 H\n0.769749 0.003309 0.743948 H\n0.996691 0.766440 0.743948 H\n0.233560 0.230251 0.743948 H\n0.805393 0.956021 0.854833 H\n0.043979 0.849373 0.854833 H\n0.150627 0.194607 0.854833 H\n0.561022 0.823402 0.090927 H\n0.176598 0.737620 0.090927 H\n0.262380 0.438978 0.090927 H\n0.663519 0.882852 0.158759 H\n0.117148 0.780667 0.158759 H\n0.219333 0.336481 0.158759 H\n0.484042 0.859573 0.853406 H\n0.140427 0.624469 0.853406 H\n0.375531 0.515958 0.853406 H\n0.567509 0.894488 0.740617 H\n0.105512 0.673022 0.740617 H\n0.326978 0.432491 0.740617 H\n0.023316 0.143470 0.365463 H\n0.856530 0.879845 0.365463 H\n0.120154 0.976684 0.365463 H\n0.164474 0.103759 0.590241 H\n0.896241 0.060715 0.590241 H\n0.939285 0.835526 0.590241 H\n0.523507 0.311318 0.554145 H\n0.688682 0.212189 0.554145 H\n0.787811 0.476493 0.554145 H\n0.559543 0.168214 0.332834 H\n0.831786 0.391329 0.332834 H\n0.608671 0.440457 0.332834 H\n0.275718 0.501687 0.596552 H\n0.498313 0.774030 0.596552 H\n0.225970 0.724282 0.596552 H\n0.352173 0.807887 0.373440 H\n0.192113 0.544286 0.373440 H\n0.455714 0.647827 0.373440 H\n0.294079 0.109436 0.347154 H\n0.890564 0.184644 0.347154 H\n0.815356 0.705921 0.347154 H\n0.439873 0.162140 0.551530 H\n0.837860 0.277733 0.551530 H\n0.722267 0.560127 0.551530 H\n0.479086 0.020839 0.353635 H\n0.979161 0.458247 0.353635 H\n0.541753 0.520914 0.353635 H\n0.366615 0.883110 0.597406 H\n0.116890 0.483506 0.597406 H\n0.516494 0.633385 0.597406 H\n0.213439 0.839717 0.353139 H\n0.160283 0.373722 0.353139 H\n0.626278 0.786561 0.353139 H\n0.177280 0.961889 0.587035 H\n0.038111 0.215391 0.587035 H\n0.784609 0.822720 0.587035 H\n0.555538 0.041761 0.580356 H\n0.958239 0.513776 0.580356 H\n0.486224 0.444462 0.580356 H\n0.702156 0.151670 0.329083 H\n0.848330 0.550486 0.329083 H\n0.449514 0.297844 0.329083 H\n0.818296 0.127303 0.569968 H\n0.872697 0.690993 0.569968 H\n0.309007 0.181704 0.569968 H\n0.771728 0.942663 0.361534 H\n0.057337 0.829065 0.361534 H\n0.170935 0.228272 0.361534 H\n0.647843 0.859755 0.582261 H\n0.140245 0.788088 0.582261 H\n0.211912 0.352157 0.582261 H\n0.499689 0.891484 0.373948 H\n0.108516 0.608205 0.373948 H\n0.391795 0.500311 0.373948 H\n0.034347 0.115903 0.889223 O\n0.884097 0.918444 0.889223 O\n0.081556 0.965653 0.889223 O\n0.113709 0.084213 0.115353 O\n0.915787 0.029495 0.115353 O\n0.970505 0.886291 0.115353 O\n0.581913 0.219936 0.801640 O\n0.780064 0.361978 0.801640 O\n0.638022 0.418087 0.801640 O\n0.695456 0.247594 0.028198 O\n0.752406 0.447862 0.028198 O\n0.552138 0.304544 0.028198 O\n0.302918 0.552886 0.124837 O\n0.447114 0.750031 0.124837 O\n0.249969 0.697082 0.124837 O\n0.365391 0.782330 0.898650 O\n0.217670 0.583061 0.898650 O\n0.416939 0.634609 0.898650 O\n0.321712 0.106344 0.836522 O\n0.893656 0.215369 0.836522 O\n0.784631 0.678288 0.836522 O\n0.432298 0.119267 0.093713 O\n0.880733 0.313031 0.093713 O\n0.686969 0.567702 0.093713 O\n0.455377 0.035759 0.842071 O\n0.964241 0.419618 0.842071 O\n0.580382 0.544623 0.842071 O\n0.368213 0.918609 0.074547 O\n0.081391 0.449604 0.074547 O\n0.550396 0.631787 0.074547 O\n0.252591 0.897621 0.843326 O\n0.102379 0.354970 0.843326 O\n0.645030 0.747409 0.843326 O\n0.225679 0.982736 0.078760 O\n0.017264 0.242943 0.078760 O\n0.757057 0.774321 0.078760 O\n0.573069 0.013309 0.088152 O\n0.986691 0.559760 0.088152 O\n0.440240 0.426931 0.088152 O\n0.694417 0.112785 0.854385 O\n0.887215 0.581633 0.854385 O\n0.418367 0.305583 0.854385 O\n0.775467 0.070757 0.084568 O\n0.929243 0.704710 0.084568 O\n0.295290 0.224533 0.084568 O\n0.753586 0.969917 0.831376 O\n0.030083 0.783668 0.831376 O\n0.216332 0.246414 0.831376 O\n0.630346 0.867011 0.071419 O\n0.132989 0.763335 0.071419 O\n0.236665 0.369654 0.071419 O\n0.552347 0.903644 0.834148 O\n0.096356 0.648703 0.834148 O\n0.351297 0.447653 0.834148 O\n0.065578 0.115857 0.371899 O\n0.884143 0.949721 0.371899 O\n0.050279 0.934422 0.371899 O\n0.114424 0.037045 0.610394 O\n0.962955 0.077379 0.610394 O\n0.922621 0.885576 0.610394 O\n0.550593 0.268576 0.546132 O\n0.731424 0.282018 0.546132 O\n0.717982 0.449407 0.546132 O\n0.625343 0.217844 0.308426 O\n0.782156 0.407499 0.308426 O\n0.592501 0.374657 0.308426 O\n0.259339 0.551374 0.619738 O\n0.448626 0.707966 0.619738 O\n0.292034 0.740661 0.619738 O\n0.396341 0.782403 0.380817 O\n0.217597 0.613938 0.380817 O\n0.386062 0.603659 0.380817 O\n0.258579 0.039372 0.344465 O\n0.960628 0.219207 0.344465 O\n0.780793 0.741421 0.344465 O\n0.372588 0.113833 0.572970 O\n0.886167 0.258755 0.572970 O\n0.741245 0.627412 0.572970 O\n0.447364 0.059850 0.350758 O\n0.940150 0.387515 0.350758 O\n0.612485 0.552636 0.350758 O\n0.400353 0.953256 0.588703 O\n0.046744 0.447098 0.588703 O\n0.552902 0.599647 0.588703 O\n0.283981 0.876124 0.352007 O\n0.123876 0.407856 0.352007 O\n0.592144 0.716019 0.352007 O\n0.212362 0.926305 0.584508 O\n0.073695 0.286057 0.584508 O\n0.713943 0.787638 0.584508 O\n0.625541 0.075783 0.582052 O\n0.924217 0.549758 0.582052 O\n0.450242 0.374459 0.582052 O\n0.736727 0.116029 0.336834 O\n0.883971 0.620698 0.336834 O\n0.379302 0.263273 0.336834 O\n0.787241 0.056611 0.572996 O\n0.943389 0.730630 0.572996 O\n0.269370 0.212759 0.572996 O\n0.704902 0.926272 0.342670 O\n0.073728 0.778630 0.342670 O\n0.221370 0.295098 0.342670 O\n0.605397 0.887375 0.581671 O\n0.112625 0.718021 0.581671 O\n0.281979 0.394603 0.581671 O\n0.548239 0.959013 0.353069 O\n0.040987 0.589225 0.353069 O\n0.410775 0.451761 0.353069 O\n0.342353 0.015440 0.962202 Mg\n0.984560 0.326912 0.962202 Mg\n0.673088 0.657647 0.962202 Mg\n0.661546 0.988224 0.961635 Mg\n0.011776 0.673322 0.961635 Mg\n0.326678 0.338454 0.961635 Mg\n0.000000 0.000000 0.002331 Sb\n0.666667 0.333333 0.913930 Sb\n0.333333 0.666667 0.011816 Sb\n0.000000 0.000000 0.494573 Sb\n0.666667 0.333333 0.423594 Sb\n0.333333 0.666667 0.504265 Sb\n0.328707 0.993884 0.465318 Sb\n0.006116 0.334823 0.465318 Sb\n0.665177 0.671293 0.465318 Sb\n0.668005 0.003288 0.460002 Sb\n0.996712 0.664717 0.460002 Sb\n0.335283 0.331995 0.460002 Sb\n",
"nsites": 270,
"nelements": 4,
"elements": [
"H",
"O",
"Mg",
"Sb"
],
"chemical_system": "H-Mg-O-Sb",
"density": 2.5476747738021355,
"density_atomic": 0.11903532044681565,
"volume": 2268.2343273115694,
"volume_molar": 5.059120887308956,
"formula_full": "Mg6 Sb12 H144 O108",
"formula_reduced": "MgSb2(H4O3)6",
"formula_anonymous": "AB2C18D24",
"energy": -1471.0680463699998,
"energy_per_atom": -5.44840017174074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1396.87204637,
"band_gap": 3.2815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.959000Z",
"spacegroup": 143
},
{
"id": "mp-551219",
"created_at": "2022-09-04T14:45:06.344521Z",
"structure_string": "Sr4 Mn2 Cu4 S4 O4\n1.0\n-4.211651 4.014845 0.000309\n-3.828288 -4.016248 1.752370\n-0.279800 3.921448 8.375212\nSr Mn Cu S O\n4 2 4 4 4\ndirect\n0.407051 0.000019 0.185901 Sr\n0.907048 0.500017 0.185908 Sr\n0.092955 0.499999 0.814085 Sr\n0.592953 0.999999 0.814092 Sr\n0.499937 0.500059 0.000095 Mn\n0.999964 0.000058 0.000075 Mn\n0.499967 0.250010 0.500015 Cu\n0.999967 0.750008 0.500015 Cu\n0.000028 0.249995 0.499977 Cu\n0.500028 0.749994 0.499977 Cu\n0.174628 0.999980 0.650813 S\n0.674627 0.499985 0.650812 S\n0.325399 0.500000 0.349133 S\n0.825399 0.999995 0.349132 S\n0.250073 0.749972 0.999993 O\n0.750103 0.249944 0.999992 O\n0.749950 0.749996 0.999993 O\n0.249921 0.249970 0.999993 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Mn-O-S-Sr",
"density": 5.063769154366898,
"density_atomic": 0.06053226176801082,
"volume": 297.3620921184936,
"volume_molar": 9.948646530142529,
"formula_full": "Sr4 Mn2 Cu4 S4 O4",
"formula_reduced": "Sr2MnCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -109.19447632,
"energy_per_atom": -6.066359795555556,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -101.09847632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.022000Z",
"spacegroup": 139
},
{
"id": "mp-29025",
"created_at": "2022-09-04T14:44:58.112560Z",
"structure_string": "Li5 Br2 N1\n1.0\n-1.958239 3.044730 5.921875\n1.958239 -3.044730 5.921875\n1.958239 3.044730 -5.921875\nLi Br N\n5 2 1\ndirect\n0.903113 0.120194 0.782919 Li\n0.096887 0.879806 0.217081 Li\n0.662725 0.879806 0.782919 Li\n0.000000 0.500000 0.500000 Li\n0.337275 0.120194 0.217081 Li\n0.326342 0.326342 0.000000 Br\n0.673658 0.673658 0.000000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.451672634665652,
"density_atomic": 0.05664430826823114,
"volume": 141.23219515925814,
"volume_molar": 10.63150198866054,
"formula_full": "Li5 Br2 N1",
"formula_reduced": "Li5Br2N",
"formula_anonymous": "AB2C5",
"energy": -30.44047784,
"energy_per_atom": -3.80505973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.01147784,
"band_gap": 2.0781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.710000Z",
"spacegroup": 71
},
{
"id": "mp-754032",
"created_at": "2022-09-04T14:44:51.658481Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n-0.000024 4.998339 -0.000225\n-8.808635 -0.001308 0.338983\n-1.363765 2.501089 12.850973\nLi Ni P O\n8 4 8 28\ndirect\n0.238243 0.436485 0.408723 Li\n0.738274 0.936576 0.408611 Li\n0.900946 0.311792 0.091703 Li\n0.401090 0.811827 0.091565 Li\n0.602546 0.184788 0.908385 Li\n0.102741 0.684873 0.908458 Li\n0.261288 0.064478 0.591641 Li\n0.761311 0.564234 0.591486 Li\n0.250086 0.750697 0.499790 Ni\n0.001926 0.998311 0.000086 Ni\n0.750302 0.250428 0.500356 Ni\n0.501553 0.498398 0.000202 Ni\n0.224000 0.390304 0.630369 P\n0.723801 0.890307 0.630039 P\n0.102840 0.358664 0.870415 P\n0.603426 0.858638 0.870160 P\n0.400218 0.137743 0.130233 P\n0.900275 0.637754 0.130196 P\n0.276735 0.110169 0.370195 P\n0.776719 0.610125 0.370137 P\n0.067829 0.374566 0.750350 O\n0.568291 0.874177 0.750128 O\n0.434068 0.122506 0.250511 O\n0.934090 0.622516 0.250453 O\n0.284760 0.492893 0.881934 O\n0.785178 0.992841 0.881706 O\n0.417305 0.256108 0.619267 O\n0.916751 0.756075 0.618323 O\n0.084345 0.244898 0.380695 O\n0.584443 0.744892 0.380589 O\n0.219834 0.003080 0.118529 O\n0.719732 0.503060 0.118527 O\n0.807538 0.368493 0.928072 O\n0.308205 0.868426 0.927820 O\n0.987929 0.380142 0.572108 O\n0.487376 0.880461 0.571920 O\n0.512729 0.120402 0.428539 O\n0.012697 0.620282 0.428423 O\n0.695375 0.128316 0.072507 O\n0.195372 0.628345 0.072491 O\n0.628597 0.453101 0.401465 O\n0.128743 0.953187 0.401401 O\n0.284216 0.294952 0.099283 O\n0.784281 0.794881 0.099212 O\n0.218817 0.201235 0.901065 O\n0.719526 0.701084 0.900819 O\n0.870022 0.047924 0.599744 O\n0.370025 0.547987 0.599761 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9057755631336537,
"density_atomic": 0.08518130800096015,
"volume": 563.5039086211139,
"volume_molar": 7.069791367763594,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -338.968963,
"energy_per_atom": -7.0618533958333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.568963,
"band_gap": 4.1257,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.077000Z",
"spacegroup": 15
},
{
"id": "mp-776043",
"created_at": "2022-09-04T14:45:12.083140Z",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:36:50.718000Z",
"spacegroup": 45
},
{
"id": "mp-1516386",
"created_at": "2022-09-04T14:44:59.116358Z",
"structure_string": "K1 Ca1 Bi1 W1 O6\n1.0\n0.000000 -4.257119 -4.257119\n4.257119 -0.000000 -4.257119\n4.257119 -4.257119 0.000000\nK Ca Bi W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.728672 0.271328 0.271328 O\n0.271328 0.728672 0.728672 O\n0.728672 0.271328 0.728672 O\n0.271328 0.728672 0.271328 O\n0.728672 0.728672 0.271328 O\n0.271328 0.271328 0.728672 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Ca-K-O-W",
"density": 6.112442559435372,
"density_atomic": 0.06480710679945799,
"volume": 154.30406469068967,
"volume_molar": 9.29240797407479,
"formula_full": "K1 Ca1 Bi1 W1 O6",
"formula_reduced": "KCaBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -71.74823487,
"energy_per_atom": -7.174823487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.18823487,
"band_gap": 2.1352999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.557000Z",
"spacegroup": 216
}
]
}