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{
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{
"id": "mp-1352014",
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"structure_string": "Na1 Al3 Fe6 S2 O38\n1.0\n8.683070 0.000000 0.000000\n-4.307214 7.647743 0.000000\n-0.125619 -4.975533 11.896285\nNa Al Fe S O\n1 3 6 2 38\ndirect\n0.993659 0.999052 0.998808 Na\n0.333355 0.166286 0.499196 Al\n0.666952 0.834695 0.502013 Al\n0.999289 0.498182 0.499319 Al\n0.669223 0.501770 0.496894 Fe\n0.331936 0.831687 0.503221 Fe\n0.001390 0.167093 0.500500 Fe\n0.333157 0.499834 0.498151 Fe\n0.663294 0.165877 0.498948 Fe\n0.995672 0.830987 0.503191 Fe\n0.394804 0.694031 0.904616 S\n0.600504 0.299529 0.095848 S\n0.694387 0.351250 0.969966 O\n0.309480 0.657730 0.030664 O\n0.243055 0.595509 0.861529 O\n0.487762 0.891606 0.872262 O\n0.535476 0.637896 0.866172 O\n0.765531 0.403712 0.129670 O\n0.506033 0.104408 0.135255 O\n0.457055 0.351737 0.137453 O\n0.394690 0.702858 0.581256 O\n0.725100 0.030467 0.580471 O\n0.729757 0.704987 0.582818 O\n0.604519 0.293214 0.416148 O\n0.271311 0.967791 0.423655 O\n0.269145 0.294838 0.417400 O\n0.395299 0.037773 0.583342 O\n0.060270 0.035422 0.583157 O\n0.391069 0.362132 0.577336 O\n0.613138 0.974967 0.419750 O\n0.941761 0.974879 0.420289 O\n0.616662 0.645458 0.418875 O\n0.723606 0.359182 0.578685 O\n0.052012 0.687554 0.581854 O\n0.049929 0.355410 0.581002 O\n0.271452 0.628673 0.419192 O\n0.940833 0.303897 0.419132 O\n0.942110 0.634393 0.418399 O\n0.478725 0.254401 0.835542 O\n0.946865 0.691800 0.830729 O\n0.918454 0.225331 0.826504 O\n0.522462 0.745064 0.169865 O\n0.070370 0.318959 0.164056 O\n0.089913 0.784070 0.166942 O\n0.331470 0.107692 0.856935 O\n0.913208 0.810311 0.853501 O\n0.044392 0.226246 0.850702 O\n0.664754 0.896357 0.146197 O\n0.086911 0.189779 0.147311 O\n0.957888 0.773320 0.145189 O\n",
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],
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"density_atomic": 0.06329247182121465,
"volume": 789.9833670778012,
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"formula_full": "Na1 Al3 Fe6 S2 O38",
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},
{
"id": "mp-1222178",
"created_at": "2022-09-04T14:47:39.718935Z",
"structure_string": "Mn2 Fe8 Bi10 O30\n1.0\n5.745434 0.000000 0.000000\n-2.708087 9.406151 0.000000\n-2.567802 -2.514122 11.992822\nMn Fe Bi O\n2 8 10 30\ndirect\n0.612815 0.943296 0.167162 Mn\n0.112032 0.444286 0.667763 Mn\n0.205478 0.343695 0.964049 Fe\n0.808842 0.744568 0.765570 Fe\n0.403517 0.144345 0.565197 Fe\n0.005736 0.543879 0.365384 Fe\n0.502527 0.042858 0.865300 Fe\n0.705224 0.843637 0.465089 Fe\n0.311203 0.246390 0.266419 Fe\n0.902191 0.643974 0.065025 Fe\n0.293495 0.699933 0.901059 Bi\n0.887345 0.099805 0.697995 Bi\n0.496847 0.501588 0.498509 Bi\n0.098034 0.904330 0.300224 Bi\n0.691556 0.299067 0.098010 Bi\n0.993742 0.000819 0.998300 Bi\n0.599378 0.401017 0.796281 Bi\n0.193118 0.799930 0.598348 Bi\n0.796484 0.201094 0.399477 Bi\n0.385007 0.598930 0.195163 Bi\n0.100512 0.968233 0.493220 O\n0.705516 0.368193 0.296671 O\n0.280598 0.758112 0.091420 O\n0.902721 0.167299 0.896952 O\n0.520150 0.569659 0.694994 O\n0.026971 0.638887 0.235901 O\n0.631259 0.040027 0.037837 O\n0.218409 0.438801 0.831774 O\n0.835495 0.840442 0.636120 O\n0.437962 0.239604 0.436515 O\n0.460419 0.068886 0.245513 O\n0.047805 0.464659 0.046698 O\n0.658227 0.870900 0.849141 O\n0.244305 0.271267 0.646021 O\n0.852572 0.669648 0.447339 O\n0.673056 0.850467 0.303513 O\n0.275968 0.247950 0.105347 O\n0.875898 0.647222 0.904258 O\n0.466688 0.043388 0.704166 O\n0.074486 0.450216 0.508340 O\n0.830149 0.829345 0.113896 O\n0.440328 0.228966 0.914536 O\n0.048213 0.629727 0.714081 O\n0.640860 0.027438 0.514711 O\n0.241793 0.430047 0.316295 O\n0.990792 0.103572 0.261581 O\n0.567051 0.498772 0.053116 O\n0.173197 0.897599 0.857596 O\n0.749199 0.290256 0.658737 O\n0.373230 0.698578 0.456584 O\n",
"nsites": 50,
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"elements": [
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"volume": 648.1211206853383,
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"formula_full": "Mn2 Fe8 Bi10 O30",
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"spacegroup": 1
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{
"id": "mp-768689",
"created_at": "2022-09-04T14:47:46.384271Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.471087 0.000000 0.000000\n0.000000 8.425232 0.000000\n0.000000 0.979714 10.111576\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.006939 0.897061 0.609575 Li\n0.993061 0.897061 0.109575 Li\n0.187223 0.711796 0.881716 Li\n0.812777 0.711796 0.381716 Li\n0.753503 0.260878 0.628676 Li\n0.250408 0.265753 0.631566 Li\n0.749592 0.265753 0.131566 Li\n0.246497 0.260878 0.128676 Li\n0.498610 0.098866 0.881570 Li\n0.501390 0.098866 0.381570 Li\n0.500362 0.671745 0.602206 Fe\n0.499638 0.671745 0.102206 Fe\n0.993242 0.332080 0.894285 Fe\n0.006758 0.332080 0.394285 Fe\n0.005654 0.585171 0.641591 P\n0.994346 0.585171 0.141591 P\n0.490322 0.418425 0.867857 P\n0.509678 0.418425 0.367857 P\n0.500354 0.963595 0.648097 C\n0.499646 0.963595 0.148097 C\n0.008192 0.038629 0.841633 C\n0.991808 0.038629 0.341633 C\n0.509327 0.929636 0.525870 O\n0.042630 0.901046 0.805764 O\n0.490673 0.929636 0.025870 O\n0.493300 0.842802 0.737121 O\n0.957370 0.901046 0.305764 O\n0.506700 0.842802 0.237121 O\n0.195800 0.687814 0.591759 O\n0.817789 0.693371 0.592617 O\n0.182211 0.693371 0.092617 O\n0.804200 0.687814 0.091759 O\n0.462702 0.576847 0.930148 O\n0.015211 0.558848 0.793386 O\n0.537298 0.576847 0.430148 O\n0.984789 0.558848 0.293386 O\n0.501363 0.456078 0.713492 O\n0.996377 0.423276 0.582634 O\n0.498637 0.456078 0.213492 O\n0.003623 0.423276 0.082634 O\n0.680209 0.319000 0.919745 O\n0.310709 0.299420 0.905416 O\n0.689291 0.299420 0.405416 O\n0.319791 0.319000 0.419745 O\n0.987386 0.161383 0.750427 O\n0.499311 0.109101 0.680457 O\n0.012614 0.161383 0.250427 O\n0.995457 0.068496 0.965004 O\n0.500689 0.109101 0.180457 O\n0.004543 0.068496 0.465004 O\n",
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"elements": [
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"density": 2.749188048746651,
"density_atomic": 0.09069681717594086,
"volume": 551.2872618562352,
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"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
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"energy": -365.33021273,
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},
{
"id": "mp-1195188",
"created_at": "2022-09-04T14:46:58.661121Z",
"structure_string": "Ca6 Si16 P28\n1.0\n13.533496 0.000000 0.000000\n0.000000 6.257722 0.000000\n0.000000 0.204086 12.215043\nCa Si P\n6 16 28\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.343496 0.321623 0.167454 Ca\n0.843496 0.178377 0.832546 Ca\n0.656504 0.678377 0.832546 Ca\n0.156504 0.821623 0.167454 Ca\n0.687138 0.036586 0.583822 Si\n0.187138 0.463414 0.416178 Si\n0.312862 0.963414 0.416178 Si\n0.812862 0.536586 0.583822 Si\n0.686029 0.042238 0.388907 Si\n0.186029 0.457762 0.611093 Si\n0.313971 0.957762 0.611093 Si\n0.813971 0.542238 0.388907 Si\n0.687746 0.383097 0.150245 Si\n0.187746 0.116903 0.849755 Si\n0.312254 0.616903 0.849755 Si\n0.812254 0.883097 0.150245 Si\n0.954156 0.382471 0.152889 Si\n0.454156 0.117529 0.847111 Si\n0.045844 0.617529 0.847111 Si\n0.545844 0.882471 0.152889 Si\n0.952948 0.370758 0.338320 P\n0.452948 0.129242 0.661680 P\n0.047052 0.629242 0.661680 P\n0.547052 0.870758 0.338320 P\n0.552561 0.224511 0.081719 P\n0.052561 0.275489 0.918281 P\n0.447439 0.775489 0.918281 P\n0.947439 0.724511 0.081719 P\n0.947261 0.357509 0.641260 P\n0.447261 0.142491 0.358740 P\n0.052739 0.642491 0.358740 P\n0.552739 0.857509 0.641260 P\n0.105624 0.288254 0.091267 P\n0.605624 0.211746 0.908733 P\n0.894376 0.711746 0.908733 P\n0.394376 0.788254 0.091267 P\n0.820931 0.217131 0.074696 P\n0.320931 0.282869 0.925304 P\n0.179069 0.782869 0.925304 P\n0.679069 0.717131 0.074696 P\n0.671616 0.389410 0.333534 P\n0.171616 0.110590 0.666466 P\n0.328384 0.610590 0.666466 P\n0.828384 0.889410 0.333534 P\n0.677270 0.371653 0.646792 P\n0.177270 0.128347 0.353208 P\n0.322730 0.628347 0.353208 P\n0.822730 0.871653 0.646792 P\n",
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"formula_full": "Ca6 Si16 P28",
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},
{
"id": "mp-768722",
"created_at": "2022-09-04T14:47:12.674323Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n7.930769 0.000000 0.000000\n-1.913065 8.251965 0.000000\n-2.075849 -4.106013 8.441038\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.957552 0.938550 0.777757 Li\n0.265210 0.718453 0.757730 Li\n0.238959 0.786130 0.260174 Li\n0.535749 0.550794 0.245502 Li\n0.165854 0.390046 0.889505 Li\n0.042448 0.061450 0.222243 Li\n0.834146 0.609954 0.110495 Li\n0.464251 0.449206 0.754498 Li\n0.761041 0.213870 0.739826 Li\n0.734790 0.281547 0.242270 Li\n0.801682 0.548801 0.657241 Fe\n0.304469 0.046052 0.653549 Fe\n0.695531 0.953948 0.346451 Fe\n0.198318 0.451199 0.342759 Fe\n0.939222 0.697668 0.422817 P\n0.562205 0.805146 0.582623 P\n0.060778 0.302332 0.577183 P\n0.437795 0.194854 0.417377 P\n0.987566 0.732713 0.955149 C\n0.503248 0.254835 0.939721 C\n0.496752 0.745165 0.060279 C\n0.012434 0.267287 0.044851 C\n0.052425 0.767930 0.851662 O\n0.395467 0.631925 0.918084 O\n0.063999 0.640989 0.324327 O\n0.053396 0.862280 0.586632 O\n0.837066 0.596431 0.901989 O\n0.455237 0.640160 0.422794 O\n0.424386 0.866268 0.667477 O\n0.346298 0.135896 0.902214 O\n0.946604 0.137720 0.413368 O\n0.936001 0.359011 0.675673 O\n0.704073 0.767717 0.690918 O\n0.202636 0.251302 0.679382 O\n0.065388 0.826184 0.106203 O\n0.827599 0.534923 0.439489 O\n0.449120 0.741781 0.182859 O\n0.334482 0.034065 0.448750 O\n0.947575 0.232070 0.148338 O\n0.665518 0.965935 0.551250 O\n0.550880 0.258219 0.817141 O\n0.172401 0.465077 0.560511 O\n0.934612 0.173816 0.893797 O\n0.797364 0.748698 0.320618 O\n0.295927 0.232283 0.309082 O\n0.653702 0.864104 0.097786 O\n0.575614 0.133732 0.332523 O\n0.544763 0.359840 0.577206 O\n0.162934 0.403569 0.098011 O\n0.604533 0.368075 0.081916 O\n",
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"formula_full": "Li10 Fe4 P4 C4 O28",
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{
"id": "mp-1224238",
"created_at": "2022-09-04T14:47:08.964893Z",
"structure_string": "K4 Mg2 H16 S4 O24\n1.0\n5.914470 4.877722 -0.550379\n5.914470 -4.877722 -0.550379\n-0.001550 0.000000 -10.040658\nK Mg H S O\n4 2 16 4 24\ndirect\n0.095678 0.564383 0.249415 K\n0.570669 0.095119 0.246874 K\n0.904881 0.429331 0.753126 K\n0.435617 0.904322 0.750585 K\n0.000050 0.999950 0.000000 Mg\n0.500556 0.499444 0.500000 Mg\n0.219430 0.666790 0.961856 H\n0.666757 0.219723 0.961500 H\n0.780277 0.333243 0.038500 H\n0.333210 0.780570 0.038144 H\n0.055142 0.050812 0.726883 H\n0.949188 0.944858 0.273117 H\n0.924123 0.916488 0.742217 H\n0.083512 0.075877 0.257783 H\n0.285920 0.546629 0.727210 H\n0.546585 0.284220 0.727300 H\n0.715780 0.453415 0.272700 H\n0.453371 0.714080 0.272790 H\n0.186291 0.656878 0.608011 H\n0.657328 0.186394 0.607103 H\n0.813606 0.342672 0.392897 H\n0.343122 0.813709 0.391989 H\n0.795506 0.789865 0.527161 S\n0.210135 0.204494 0.472839 S\n0.295009 0.294958 0.954077 S\n0.705042 0.704991 0.045923 S\n0.828808 0.828931 0.058941 O\n0.171069 0.171192 0.941059 O\n0.983659 0.988573 0.793782 O\n0.011427 0.016341 0.206218 O\n0.307166 0.614351 0.641105 O\n0.615143 0.306181 0.641686 O\n0.693819 0.384857 0.358314 O\n0.385649 0.692834 0.358895 O\n0.335469 0.329648 0.439288 O\n0.670352 0.664531 0.560712 O\n0.216700 0.783300 0.000000 O\n0.783099 0.216901 0.000000 O\n0.219330 0.470584 0.884025 O\n0.470764 0.219230 0.884395 O\n0.780770 0.529236 0.115605 O\n0.529416 0.780670 0.115975 O\n0.318862 0.319088 0.095169 O\n0.680912 0.681138 0.904831 O\n0.963824 0.717756 0.594661 O\n0.714973 0.964326 0.581758 O\n0.035674 0.285027 0.418242 O\n0.282244 0.036176 0.405339 O\n0.829966 0.809081 0.379261 O\n0.190919 0.170034 0.620739 O\n",
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{
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