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{
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"results": [
{
"id": "mp-866031",
"created_at": "2022-09-04T14:39:41.074277Z",
"structure_string": "Al2 Fe1 Ir1\n1.0\n0.000000 2.960417 2.960417\n2.960417 0.000000 2.960417\n2.960417 2.960417 0.000000\nAl Fe Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Al2 Fe1 Ir1",
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},
{
"id": "mp-1096072",
"created_at": "2022-09-04T14:48:06.004251Z",
"structure_string": "Al1 Fe1 Ir2\n1.0\n-4.588671 5.066035 7.165452\n4.588671 -5.066035 7.165452\n4.588671 5.066035 -7.165452\nAl Fe Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.253667 0.253667 Ir\n0.000000 0.746333 0.746333 Ir\n",
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"spacegroup": 71
},
{
"id": "mp-1207402",
"created_at": "2022-09-04T14:42:10.480151Z",
"structure_string": "Zr12 Al4 Fe2 H20\n1.0\n4.063900 -7.038881 0.000000\n4.063900 7.038881 0.000000\n0.000000 0.000000 7.167441\nZr Al Fe H\n12 4 2 20\ndirect\n0.740866 0.000000 0.000000 Zr\n0.000000 0.740866 0.000000 Zr\n0.740866 0.000000 0.500000 Zr\n0.259134 0.259134 0.000000 Zr\n0.000000 0.740866 0.500000 Zr\n0.259134 0.259134 0.500000 Zr\n0.426324 0.048839 0.250000 Zr\n0.951161 0.377485 0.250000 Zr\n0.048839 0.426324 0.750000 Zr\n0.622515 0.573676 0.250000 Zr\n0.377485 0.951161 0.750000 Zr\n0.573676 0.622515 0.750000 Zr\n0.333333 0.666667 0.052681 Al\n0.333333 0.666667 0.447319 Al\n0.666667 0.333333 0.947319 Al\n0.666667 0.333333 0.552681 Al\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.282701 0.000000 0.000000 H\n0.000000 0.282701 0.000000 H\n0.282701 0.000000 0.500000 H\n0.717299 0.717299 0.000000 H\n0.000000 0.282701 0.500000 H\n0.717299 0.717299 0.500000 H\n0.408657 0.291478 0.250000 H\n0.708522 0.117179 0.250000 H\n0.291478 0.408657 0.750000 H\n0.882821 0.591343 0.250000 H\n0.117179 0.708522 0.750000 H\n0.591343 0.882821 0.750000 H\n0.116282 0.235987 0.250000 H\n0.764013 0.880295 0.250000 H\n0.235987 0.116282 0.750000 H\n0.119705 0.883718 0.250000 H\n0.880295 0.764013 0.750000 H\n0.883718 0.119705 0.750000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
"nsites": 38,
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"elements": [
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"H"
],
"chemical_system": "Al-Fe-H-Zr",
"density": 5.403994039238729,
"density_atomic": 0.09267078427533099,
"volume": 410.053721862324,
"volume_molar": 6.49842429530738,
"formula_full": "Zr12 Al4 Fe2 H20",
"formula_reduced": "Zr6Al2FeH10",
"formula_anonymous": "AB2C6D10",
"energy": -221.72441655,
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"updated_at": "2021-11-28T01:35:37.448000Z",
"spacegroup": 190
},
{
"id": "mp-744386",
"created_at": "2022-09-04T14:45:11.572274Z",
"structure_string": "Al9 Fe2 Si4 H1 O24\n1.0\n8.408358 3.900131 0.000000\n-8.408358 3.900131 0.000000\n0.000000 0.104890 5.781151\nAl Fe Si H O\n9 2 4 1 24\ndirect\n0.672013 0.327987 0.000000 Al\n0.327987 0.672013 0.000000 Al\n0.674543 0.325457 0.500000 Al\n0.325457 0.674543 0.500000 Al\n0.855613 0.681684 0.735308 Al\n0.681684 0.855613 0.735308 Al\n0.144387 0.318316 0.264692 Al\n0.318316 0.144387 0.264692 Al\n0.000000 0.000000 0.000000 Al\n0.361284 0.361284 0.734290 Fe\n0.638716 0.638716 0.265710 Fe\n0.967597 0.303363 0.760930 Si\n0.303363 0.967597 0.760930 Si\n0.032403 0.696637 0.239070 Si\n0.696637 0.032403 0.239070 Si\n0.000000 0.000000 0.500000 H\n0.230413 0.230413 0.045602 O\n0.769587 0.769587 0.954398 O\n0.178832 0.178832 0.472453 O\n0.821168 0.821168 0.527547 O\n0.098749 0.421972 0.986636 O\n0.421972 0.098749 0.986636 O\n0.901251 0.578028 0.013364 O\n0.578028 0.901251 0.013364 O\n0.586704 0.907028 0.478402 O\n0.907028 0.586704 0.478402 O\n0.413296 0.092972 0.521598 O\n0.092972 0.413296 0.521598 O\n0.910726 0.094923 0.779618 O\n0.094923 0.910726 0.779618 O\n0.089274 0.905077 0.220382 O\n0.905077 0.089274 0.220382 O\n0.771384 0.273872 0.750914 O\n0.273872 0.771384 0.750914 O\n0.228616 0.726128 0.249086 O\n0.726128 0.228616 0.249086 O\n0.625263 0.430380 0.742514 O\n0.430380 0.625263 0.742514 O\n0.374737 0.569620 0.257486 O\n0.569620 0.374737 0.257486 O\n",
"nsites": 40,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-O-Si",
"density": 3.7306311619739603,
"density_atomic": 0.10549340100546012,
"volume": 379.17063644511455,
"volume_molar": 5.708547361828165,
"formula_full": "Al9 Fe2 Si4 H1 O24",
"formula_reduced": "Al9Fe2Si4HO24",
"formula_anonymous": "AB2C4D9E24",
"energy": -317.01720366,
"energy_per_atom": -7.9254300915,
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"updated_at": "2021-11-28T01:36:53.787000Z",
"spacegroup": 12
},
{
"id": "mp-1209043",
"created_at": "2022-09-04T14:47:06.227976Z",
"structure_string": "Sr2 Al4 Fe3 P4 H4 O26\n1.0\n5.372111 -0.027985 -0.141408\n-1.312565 8.652606 -3.047836\n0.044764 -0.133983 9.877823\nSr Al Fe P H O\n2 4 3 4 4 26\ndirect\n0.123871 0.264421 0.411464 Sr\n0.876129 0.735580 0.588536 Sr\n0.512424 0.071677 0.158883 Al\n0.487576 0.928323 0.841117 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.240450 0.631839 0.281787 Fe\n0.759550 0.368161 0.718213 Fe\n0.693620 0.428064 0.269760 P\n0.306380 0.571936 0.730240 P\n0.223192 0.177666 0.761853 P\n0.776808 0.822334 0.238147 P\n0.238716 0.932796 0.277164 H\n0.761284 0.067204 0.722836 H\n0.052323 0.407803 0.038823 H\n0.947677 0.592197 0.961177 H\n0.690321 0.419163 0.112615 O\n0.309679 0.580837 0.887385 O\n0.539436 0.699144 0.165992 O\n0.460564 0.300856 0.834008 O\n0.216085 0.460159 0.089966 O\n0.783915 0.539841 0.910034 O\n0.717565 0.190566 0.545322 O\n0.282435 0.809434 0.454678 O\n0.047140 0.483149 0.646504 O\n0.952860 0.516851 0.353496 O\n0.212834 0.038930 0.820547 O\n0.787166 0.961070 0.179453 O\n0.305192 0.910388 0.006437 O\n0.694808 0.089612 0.993563 O\n0.680569 0.263094 0.281561 O\n0.319431 0.736906 0.718439 O\n0.018568 0.751930 0.198295 O\n0.981432 0.248070 0.801705 O\n0.484032 0.511965 0.354152 O\n0.515968 0.488035 0.645848 O\n0.222334 0.159003 0.135544 O\n0.777666 0.840997 0.864456 O\n0.370154 0.024610 0.320671 O\n0.629846 0.975390 0.679329 O\n0.242492 0.116147 0.597127 O\n0.757508 0.883853 0.402873 O\n",
"nsites": 43,
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"elements": [
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],
"chemical_system": "Al-Fe-H-O-P-Sr",
"density": 3.6169514484084315,
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"formula_full": "Sr2 Al4 Fe3 P4 H4 O26",
"formula_reduced": "Sr2Al4Fe3P4(H2O13)2",
"formula_anonymous": "A2B3C4D4E4F26",
"energy": -314.75551089,
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},
{
"id": "mp-1199432",
"created_at": "2022-09-04T14:39:44.633492Z",
"structure_string": "Al2 Fe1 P2 H18 O18\n1.0\n-4.922673 0.007267 1.861772\n-0.030673 -0.051075 -7.031364\n2.600995 -9.944294 1.162448\nAl Fe P H O\n2 1 2 18 18\ndirect\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.008817 0.917137 0.664176 P\n0.991183 0.082863 0.335824 P\n0.837488 0.327176 0.490572 H\n0.162512 0.672824 0.509428 H\n0.618026 0.700413 0.330878 H\n0.381974 0.299587 0.669122 H\n0.699868 0.511328 0.281894 H\n0.300132 0.488672 0.718106 H\n0.324735 0.408683 0.089002 H\n0.675265 0.591317 0.910998 H\n0.180879 0.391328 0.936769 H\n0.819121 0.608672 0.063231 H\n0.310355 0.947351 0.205852 H\n0.689645 0.052649 0.794148 H\n0.545073 0.009007 0.126340 H\n0.454927 0.990993 0.873660 H\n0.075328 0.649065 0.806483 H\n0.924672 0.350935 0.193517 H\n0.896851 0.420468 0.727482 H\n0.103149 0.579532 0.272518 H\n0.806293 0.034276 0.650888 O\n0.193707 0.965724 0.349112 O\n0.870748 0.700856 0.571071 O\n0.129252 0.299144 0.428929 O\n0.088634 0.891330 0.812542 O\n0.911366 0.108670 0.187458 O\n0.718229 0.957150 0.375477 O\n0.281771 0.042850 0.624523 O\n0.648993 0.291316 0.506763 O\n0.351007 0.708684 0.493237 O\n0.552816 0.545059 0.319327 O\n0.447184 0.454941 0.680673 O\n0.255306 0.317076 0.001533 O\n0.744694 0.682924 0.998467 O\n0.338885 0.948334 0.113742 O\n0.661115 0.051666 0.886258 O\n0.070514 0.503619 0.796290 O\n0.929486 0.496381 0.203710 O\n",
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"formula_full": "Al2 Fe1 P2 H18 O18",
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},
{
"id": "mp-1183004",
"created_at": "2022-09-04T14:43:38.774264Z",
"structure_string": "Al2 Fe1 P2 H18 O18\n1.0\n-5.319348 0.000000 0.000000\n2.401409 6.571873 0.000000\n-0.167448 -2.176141 -11.522179\nAl Fe P H O\n2 1 2 18 18\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.433139 0.921369 0.638166 P\n0.566861 0.078631 0.361834 P\n0.328494 0.327810 0.483118 H\n0.671506 0.672190 0.516882 H\n0.225961 0.706337 0.360494 H\n0.774039 0.293663 0.639506 H\n0.618191 0.565535 0.191607 H\n0.381809 0.434465 0.808393 H\n0.229996 0.537114 0.106563 H\n0.770004 0.462886 0.893437 H\n0.098697 0.341931 0.942534 H\n0.901303 0.658069 0.057466 H\n0.536878 0.328601 0.954735 H\n0.463122 0.671399 0.045265 H\n0.466933 0.936877 0.182648 H\n0.533067 0.063123 0.817352 H\n0.334706 0.647583 0.818653 H\n0.665294 0.352417 0.181347 H\n0.016986 0.467948 0.707507 H\n0.983014 0.532052 0.292493 H\n0.243240 0.038115 0.626038 O\n0.756760 0.961885 0.373962 O\n0.335586 0.695046 0.574756 O\n0.664414 0.304954 0.425244 O\n0.451114 0.915895 0.776763 O\n0.548886 0.084105 0.223237 O\n0.278317 0.959361 0.391056 O\n0.721683 0.040639 0.608944 O\n0.137783 0.287215 0.498795 O\n0.862217 0.712785 0.501205 O\n0.379060 0.673529 0.120036 O\n0.620940 0.326471 0.879964 O\n0.105945 0.283495 0.012212 O\n0.894055 0.716505 0.987788 O\n0.135773 0.551747 0.347633 O\n0.864227 0.448253 0.652367 O\n0.243338 0.499601 0.819997 O\n0.756662 0.500399 0.180003 O\n",
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},
{
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"structure_string": "Al2 Fe1 P2 H18 O18\n1.0\n5.364688 0.000000 0.000000\n2.550088 6.554154 0.000000\n1.561998 1.921561 11.227137\nAl Fe P H O\n2 1 2 18 18\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.594458 0.926680 0.361054 P\n0.405542 0.073320 0.638946 P\n0.654197 0.325304 0.524090 H\n0.345803 0.674696 0.475910 H\n0.711022 0.621387 0.757125 H\n0.288978 0.378613 0.242875 H\n0.391873 0.542625 0.826666 H\n0.608127 0.457375 0.173334 H\n0.742951 0.553351 0.895926 H\n0.257049 0.446649 0.104074 H\n0.956093 0.314682 0.081563 H\n0.043907 0.685318 0.918437 H\n0.683704 0.162363 0.007554 H\n0.316296 0.837637 0.992446 H\n0.485537 0.948328 0.821916 H\n0.514463 0.051672 0.178084 H\n0.729290 0.640550 0.150406 H\n0.270710 0.359450 0.849594 H\n0.945212 0.459236 0.306582 H\n0.054788 0.540764 0.693418 H\n0.774044 0.044797 0.376089 O\n0.225956 0.955203 0.623911 O\n0.676953 0.703230 0.429904 O\n0.323047 0.296770 0.570096 O\n0.630014 0.914731 0.218249 O\n0.369986 0.085269 0.781751 O\n0.706718 0.962832 0.613942 O\n0.293282 0.037168 0.386058 O\n0.850982 0.288073 0.513842 O\n0.149018 0.711927 0.486158 O\n0.609414 0.642630 0.840282 O\n0.390586 0.357370 0.159718 O\n0.068472 0.217622 0.025206 O\n0.931528 0.782378 0.974794 O\n0.894496 0.548724 0.655827 O\n0.105504 0.451276 0.344173 O\n0.777475 0.489952 0.171093 O\n0.222525 0.510048 0.828907 O\n",
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