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{
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"results": [
{
"id": "mp-685713",
"created_at": "2022-09-04T14:45:54.907488Z",
"structure_string": "Gd7 Ti8 O26\n1.0\n5.942005 -0.014187 4.095540\n-0.134761 7.377074 12.450629\n-0.101548 0.037745 12.430038\nGd Ti O\n7 8 26\ndirect\n0.994743 0.253988 0.987653 Gd\n0.984016 0.529902 0.980974 Gd\n0.483196 0.995764 0.981773 Gd\n0.007076 0.744628 0.027234 Gd\n0.489003 0.488945 0.028322 Gd\n0.998416 0.232083 0.513750 Gd\n0.981714 0.765143 0.485909 Gd\n0.020583 0.995809 0.488900 Ti\n0.497164 0.290709 0.961196 Ti\n0.974545 0.531515 0.491194 Ti\n0.513438 0.746696 0.996922 Ti\n0.551120 0.240479 0.487126 Ti\n0.506431 0.500008 0.502294 Ti\n0.486547 0.714244 0.537649 Ti\n0.492967 0.993811 0.500618 Ti\n0.198507 0.177455 0.183023 O\n0.113399 0.503053 0.133320 O\n0.571277 0.202077 0.175246 O\n0.388803 0.217730 0.428445 O\n0.199681 0.648332 0.217893 O\n0.599019 0.495657 0.166556 O\n0.165443 0.506654 0.580177 O\n0.125128 0.005064 0.127351 O\n0.543026 0.305409 0.570698 O\n0.578083 0.692192 0.182029 O\n0.853097 0.208493 0.408236 O\n0.435830 0.721707 0.397120 O\n0.171276 0.796102 0.573107 O\n0.437843 0.282938 0.835530 O\n0.831304 0.484269 0.441092 O\n0.386980 0.501461 0.854513 O\n0.174094 0.000489 0.577627 O\n0.814853 0.316838 0.816314 O\n0.814435 0.718287 0.411287 O\n0.571455 0.816457 0.551003 O\n0.420405 0.788946 0.834893 O\n0.866727 0.503309 0.873449 O\n0.810600 0.004025 0.432521 O\n0.459844 0.996169 0.804219 O\n0.833782 0.795373 0.825839 O\n0.852863 0.000200 0.876142 O\n",
"nsites": 41,
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"elements": [
"Gd",
"Ti",
"O"
],
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"density": 5.786811483875344,
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"volume": 545.1148567140018,
"volume_molar": 8.006727798777925,
"formula_full": "Gd7 Ti8 O26",
"formula_reduced": "Gd7Ti8O26",
"formula_anonymous": "A7B8C26",
"energy": -440.13044474,
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"energy_uncorrected": -422.26844474,
"band_gap": 0.3123000000000004,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.794000Z",
"spacegroup": 1
},
{
"id": "mp-709031",
"created_at": "2022-09-04T14:45:54.914041Z",
"structure_string": "Al8 P8 H22 C6 N2 O36\n1.0\n-9.708206 0.000000 0.000000\n-0.166545 -9.851015 0.000000\n3.010659 2.720496 9.954380\nAl P H C N O\n8 8 22 6 2 36\ndirect\n0.788653 0.233686 0.161497 Al\n0.211347 0.766314 0.838503 Al\n0.224412 0.490159 0.079353 Al\n0.775588 0.509841 0.920647 Al\n0.952165 0.177251 0.659485 Al\n0.047835 0.822749 0.340515 Al\n0.499650 0.978048 0.130789 Al\n0.500350 0.021952 0.869211 Al\n0.032333 0.494460 0.794137 P\n0.967667 0.505540 0.205863 P\n0.471217 0.274948 0.092982 P\n0.528783 0.725052 0.907018 P\n0.799788 0.035737 0.349339 P\n0.200212 0.964263 0.650661 P\n0.230737 0.814951 0.138540 P\n0.769263 0.185049 0.861460 P\n0.708765 0.980308 0.037154 H\n0.291235 0.019692 0.962846 H\n0.550443 0.729591 0.244457 H\n0.449557 0.270409 0.755543 H\n0.722514 0.704940 0.304471 H\n0.277486 0.295060 0.695529 H\n0.605319 0.566528 0.224250 H\n0.394681 0.433472 0.775750 H\n0.500170 0.582454 0.387854 H\n0.499830 0.417546 0.612146 H\n0.758517 0.500960 0.441325 H\n0.241483 0.499040 0.558675 H\n0.817910 0.675280 0.541914 H\n0.182090 0.324720 0.458086 H\n0.702206 0.571907 0.587165 H\n0.297794 0.428093 0.412835 H\n0.475092 0.848514 0.429531 H\n0.524908 0.151486 0.570469 H\n0.512269 0.788431 0.576270 H\n0.487731 0.211569 0.423730 H\n0.651433 0.874183 0.543496 H\n0.348567 0.125817 0.456504 H\n0.594305 0.657190 0.421503 C\n0.405695 0.342810 0.578497 C\n0.725673 0.597598 0.501535 C\n0.274327 0.402402 0.498465 C\n0.556628 0.800353 0.496114 C\n0.443372 0.199647 0.503886 C\n0.619768 0.665320 0.290310 N\n0.380232 0.334680 0.709690 N\n0.433236 0.166644 0.162522 O\n0.566764 0.833356 0.837478 O\n0.384560 0.406825 0.119361 O\n0.615440 0.593175 0.880639 O\n0.156198 0.804390 0.988957 O\n0.843802 0.195610 0.011043 O\n0.905098 0.547583 0.848900 O\n0.094902 0.452417 0.151100 O\n0.087731 0.609320 0.745907 O\n0.912269 0.390680 0.254093 O\n0.630661 0.332248 0.161661 O\n0.369339 0.667752 0.838339 O\n0.638890 0.998708 0.292476 O\n0.361110 0.001292 0.707524 O\n0.832437 0.103902 0.501781 O\n0.167563 0.896098 0.498219 O\n0.636285 0.050935 0.053209 O\n0.363715 0.949065 0.946791 O\n0.442819 0.208021 0.940440 O\n0.557181 0.791979 0.059560 O\n0.853713 0.137364 0.283080 O\n0.146287 0.862636 0.716920 O\n0.283144 0.667917 0.152780 O\n0.716856 0.332083 0.847220 O\n0.119302 0.857066 0.217963 O\n0.880698 0.142934 0.782037 O\n0.981974 0.358817 0.677776 O\n0.018026 0.641183 0.322224 O\n0.153934 0.452057 0.904316 O\n0.846066 0.547943 0.095684 O\n0.360952 0.919570 0.196745 O\n0.639048 0.080430 0.803255 O\n0.880055 0.896926 0.328297 O\n0.119945 0.103074 0.671703 O\n0.176182 0.144285 0.017280 O\n0.823818 0.855715 0.982720 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.0266259984295596,
"density_atomic": 0.08613500303369385,
"volume": 951.993929435675,
"volume_molar": 6.991513958203833,
"formula_full": "Al8 P8 H22 C6 N2 O36",
"formula_reduced": "Al4P4H11C3NO18",
"formula_anonymous": "AB3C4D4E11F18",
"energy": -557.2325309199999,
"energy_per_atom": -6.795518669756096,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.974000Z",
"spacegroup": 2
},
{
"id": "mp-1176276",
"created_at": "2022-09-04T14:45:54.923323Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.956609 0.000000 0.000000\n-1.215938 4.938981 0.000000\n-0.741444 -1.063026 19.824871\nLi Mn Co O\n9 2 5 16\ndirect\n0.329085 0.576802 0.061793 Li\n0.933744 0.684640 0.187202 Li\n0.565389 0.810955 0.314572 Li\n0.183261 0.940898 0.436792 Li\n0.818637 0.060345 0.565339 Li\n0.444046 0.187382 0.689450 Li\n0.067080 0.297058 0.814363 Li\n0.650018 0.428964 0.931259 Li\n0.400908 0.893291 0.873601 Li\n0.999217 0.008068 0.993956 Mn\n0.500676 0.500825 0.501563 Mn\n0.616159 0.125965 0.124286 Co\n0.241916 0.243059 0.251236 Co\n0.861669 0.371148 0.376178 Co\n0.133482 0.624215 0.626954 Co\n0.765861 0.748829 0.754701 Co\n0.614587 0.251743 0.027644 O\n0.274168 0.387466 0.156000 O\n0.890986 0.502741 0.285178 O\n0.547419 0.636582 0.409352 O\n0.179500 0.767223 0.536705 O\n0.803118 0.875311 0.661979 O\n0.431896 0.004353 0.777176 O\n0.035168 0.157083 0.911569 O\n0.961632 0.869677 0.090485 O\n0.591224 0.986279 0.219627 O\n0.187737 0.112832 0.345031 O\n0.824405 0.235725 0.466342 O\n0.451472 0.359257 0.592292 O\n0.085600 0.490790 0.714539 O\n0.719114 0.597446 0.831321 O\n0.390822 0.763046 0.971518 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.147120501294955,
"density_atomic": 0.11053717426638143,
"volume": 289.4953685253778,
"volume_molar": 5.448068308212184,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.03413688,
"energy_per_atom": -6.5010667775,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:13.065000Z",
"spacegroup": 1
},
{
"id": "mp-1195676",
"created_at": "2022-09-04T14:45:54.960962Z",
"structure_string": "Li4 Cu4 S4 O16 F4\n1.0\n3.080273 6.517849 0.000000\n-3.080273 6.517849 0.000000\n0.000000 4.514941 9.134256\nLi Cu S O F\n4 4 4 16 4\ndirect\n0.215189 0.696146 0.493983 Li\n0.303854 0.784811 0.006017 Li\n0.784811 0.303854 0.506017 Li\n0.696146 0.215189 0.993983 Li\n0.744592 0.540521 0.166875 Cu\n0.459479 0.255408 0.333125 Cu\n0.255408 0.459479 0.833125 Cu\n0.540521 0.744592 0.666875 Cu\n0.919428 0.738608 0.292831 S\n0.261392 0.080572 0.207169 S\n0.080572 0.261392 0.707169 S\n0.738608 0.919428 0.792831 S\n0.837735 0.585893 0.302688 O\n0.414107 0.162265 0.197312 O\n0.162265 0.414107 0.697312 O\n0.585893 0.837735 0.802688 O\n0.141732 0.575600 0.359198 O\n0.424400 0.858268 0.140802 O\n0.858268 0.424400 0.640802 O\n0.575600 0.141732 0.859198 O\n0.084361 0.271204 0.107192 O\n0.728796 0.915639 0.392808 O\n0.915639 0.728796 0.892808 O\n0.271204 0.084361 0.607192 O\n0.966717 0.861838 0.142324 O\n0.138162 0.033283 0.357676 O\n0.033283 0.138162 0.857676 O\n0.861838 0.966717 0.642324 O\n0.618569 0.433555 0.100448 F\n0.566445 0.381431 0.399552 F\n0.381431 0.566445 0.899552 F\n0.433555 0.618569 0.600448 F\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Cu-F-Li-O-S",
"density": 3.3602276027098763,
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"volume": 366.77242671864815,
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"formula_full": "Li4 Cu4 S4 O16 F4",
"formula_reduced": "LiCuSO4F",
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"energy": -188.95952668,
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},
{
"id": "mp-753635",
"created_at": "2022-09-04T14:45:54.898970Z",
"structure_string": "Li4 V2 Cr3 Co3 O16\n1.0\n2.914303 5.042233 0.000000\n-2.914303 5.042233 0.000000\n0.000000 0.045444 9.303967\nLi V Cr Co O\n4 2 3 3 16\ndirect\n0.330906 0.330906 0.106516 Li\n0.005677 0.005677 0.007668 Li\n0.005327 0.005327 0.502269 Li\n0.664214 0.664214 0.600700 Li\n0.333432 0.333432 0.501694 V\n0.666852 0.666852 0.006799 V\n0.656032 0.171482 0.785131 Cr\n0.171482 0.656032 0.785131 Cr\n0.828243 0.828243 0.284302 Cr\n0.172942 0.172942 0.781890 Co\n0.827845 0.345052 0.284987 Co\n0.345052 0.827845 0.284987 Co\n0.653785 0.176217 0.406943 O\n0.477267 0.477267 0.653417 O\n0.331578 0.331578 0.899346 O\n0.001460 0.001460 0.691392 O\n0.005811 0.005811 0.194998 O\n0.176217 0.653785 0.406943 O\n0.477975 0.040966 0.652139 O\n0.040966 0.477975 0.652139 O\n0.827647 0.827647 0.911891 O\n0.174950 0.174950 0.402055 O\n0.953215 0.514784 0.157054 O\n0.514784 0.953215 0.157054 O\n0.660955 0.660955 0.390989 O\n0.821679 0.349908 0.909685 O\n0.522909 0.522909 0.164429 O\n0.349908 0.821679 0.909685 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Cr-Li-O-V",
"density": 4.362896752953636,
"density_atomic": 0.10240054323087713,
"volume": 273.43604942475616,
"volume_molar": 5.880965637479281,
"formula_full": "Li4 V2 Cr3 Co3 O16",
"formula_reduced": "Li4V2Cr3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -211.38157697,
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"updated_at": "2021-11-28T01:37:17.035000Z",
"spacegroup": 8
},
{
"id": "mp-1191766",
"created_at": "2022-09-04T14:46:00.693405Z",
"structure_string": "Rb2 Mg2 Br6 O12\n1.0\n5.603665 3.781949 0.000000\n-5.603665 3.781949 0.000000\n0.000000 1.056608 13.498589\nRb Mg Br O\n2 2 6 12\ndirect\n0.685263 0.314737 0.750000 Rb\n0.314737 0.685263 0.250000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.177163 0.316027 0.792409 Br\n0.683973 0.822837 0.707591 Br\n0.822837 0.683973 0.207591 Br\n0.316027 0.177163 0.292409 Br\n0.944391 0.919882 0.979389 O\n0.080118 0.055609 0.520611 O\n0.055609 0.080118 0.020611 O\n0.919882 0.944391 0.479389 O\n0.292696 0.720529 0.011480 O\n0.279471 0.707304 0.488520 O\n0.707304 0.279471 0.988520 O\n0.720529 0.292696 0.511480 O\n0.943556 0.521142 0.146275 O\n0.478858 0.056444 0.353725 O\n0.056444 0.478858 0.853725 O\n0.521142 0.943556 0.646275 O\n",
"nsites": 22,
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"elements": [
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"Br",
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],
"chemical_system": "Br-Mg-O-Rb",
"density": 2.585843706429291,
"density_atomic": 0.03845178262908658,
"volume": 572.1451255515591,
"volume_molar": 15.661538550997097,
"formula_full": "Rb2 Mg2 Br6 O12",
"formula_reduced": "RbMg(BrO2)3",
"formula_anonymous": "ABC3D6",
"energy": -86.42369853,
"energy_per_atom": -3.928349933181818,
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"updated_at": "2021-11-28T01:37:15.940000Z",
"spacegroup": 15
},
{
"id": "mp-1302062",
"created_at": "2022-09-04T14:46:00.741471Z",
"structure_string": "Mg2 Cr8 Cu6 O24\n1.0\n-2.988955 5.198567 4.240606\n-2.998148 -5.197091 4.232330\n5.992974 0.008668 4.240612\nMg Cr Cu O\n2 8 6 24\ndirect\n0.999994 0.999999 0.000000 Mg\n0.499999 0.499992 0.500008 Mg\n0.749997 0.750002 0.750001 Cr\n0.750002 0.250001 0.250001 Cr\n0.750001 0.250004 0.749995 Cr\n0.250000 0.249998 0.750001 Cr\n0.250003 0.250010 0.249998 Cr\n0.250002 0.749997 0.749994 Cr\n0.250000 0.749995 0.250002 Cr\n0.749996 0.749995 0.250002 Cr\n0.500002 0.000001 0.499997 Cu\n0.000002 0.500005 0.500004 Cu\n0.499994 0.499997 0.999998 Cu\n0.999999 0.499997 0.000009 Cu\n0.500001 0.999993 0.999998 Cu\n0.000004 0.000000 0.500002 Cu\n0.808002 0.499708 0.331632 O\n0.308005 0.999708 0.831615 O\n0.691998 0.000289 0.168377 O\n0.191998 0.500288 0.668370 O\n0.191319 0.499312 0.330698 O\n0.691326 0.999308 0.830685 O\n0.169346 0.691301 0.999537 O\n0.669335 0.191309 0.499525 O\n0.999505 0.831187 0.308219 O\n0.499496 0.331197 0.808202 O\n0.500155 0.668884 0.808460 O\n0.000156 0.168903 0.308466 O\n0.168367 0.308016 0.999714 O\n0.668356 0.808020 0.499710 O\n0.500493 0.668799 0.191781 O\n0.000501 0.168809 0.691795 O\n0.308683 0.000690 0.169314 O\n0.808674 0.500694 0.669305 O\n0.330668 0.808706 0.500460 O\n0.830653 0.308699 0.000472 O\n0.999846 0.831103 0.691536 O\n0.499844 0.331110 0.191536 O\n0.331648 0.191986 0.500288 O\n0.831628 0.691981 0.000291 O\n",
"nsites": 40,
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"elements": [
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"Cu",
"O"
],
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"density": 5.158331552373796,
"density_atomic": 0.10103489430296624,
"volume": 395.90282422679445,
"volume_molar": 5.960456336938236,
"formula_full": "Mg2 Cr8 Cu6 O24",
"formula_reduced": "MgCr4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -294.914038,
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