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"elements": [
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"chemical_system": "K-Mo-O",
"density": 3.866926278877327,
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"formula_full": "K16 Mo32 O104",
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"updated_at": "2021-11-28T01:34:49.151000Z",
"spacegroup": 61
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{
"id": "mp-13875",
"created_at": "2022-09-04T14:41:08.537999Z",
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"elements": [
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"density": 6.567308998631525,
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"formula_full": "Al32 Pb36 O84",
"formula_reduced": "Al8(Pb3O7)3",
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{
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{
"id": "mp-720941",
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{
"id": "mp-683946",
"created_at": "2022-09-04T14:47:21.843590Z",
"structure_string": "Mg76 Ir76\n1.0\n8.146734 -9.297413 0.000000\n8.146734 9.297413 0.000000\n0.000000 0.000000 16.905914\nMg Ir\n76 76\ndirect\n0.391642 0.641717 0.830451 Mg\n0.840072 0.105085 0.837427 Mg\n0.169291 0.625427 0.405425 Mg\n0.330709 0.874573 0.905425 Mg\n0.702292 0.965423 0.231150 Mg\n0.548834 0.548834 0.934222 Mg\n0.762340 0.762340 0.997375 Mg\n0.246801 0.246801 0.823652 Mg\n0.209336 0.454965 0.061269 Mg\n0.202292 0.465423 0.268850 Mg\n0.394915 0.659928 0.337427 Mg\n0.374573 0.830709 0.594575 Mg\n0.539202 0.997282 0.835041 Mg\n0.830709 0.374573 0.594575 Mg\n0.797708 0.534577 0.731150 Mg\n0.105085 0.840072 0.837427 Mg\n0.816406 0.360002 0.075135 Mg\n0.683594 0.139998 0.575135 Mg\n0.951166 0.951166 0.434222 Mg\n0.894915 0.159928 0.162573 Mg\n0.358283 0.608358 0.169549 Mg\n0.790664 0.545035 0.938731 Mg\n0.454965 0.209336 0.061269 Mg\n0.669291 0.125427 0.094575 Mg\n0.237660 0.237660 0.002625 Mg\n0.502718 0.960798 0.335041 Mg\n0.960798 0.502718 0.335041 Mg\n0.340072 0.605085 0.662573 Mg\n0.316406 0.860002 0.424865 Mg\n0.437704 0.437704 0.567542 Mg\n0.545035 0.790664 0.938731 Mg\n0.045035 0.290664 0.561269 Mg\n0.954965 0.709336 0.438731 Mg\n0.085146 0.085146 0.265325 Mg\n0.914854 0.914854 0.734675 Mg\n0.139998 0.683594 0.575135 Mg\n0.034577 0.297708 0.768850 Mg\n0.639998 0.183594 0.924865 Mg\n0.562296 0.562296 0.432458 Mg\n0.874573 0.330709 0.905425 Mg\n0.002718 0.460798 0.164959 Mg\n0.709336 0.954965 0.438731 Mg\n0.659928 0.394915 0.337427 Mg\n0.262340 0.262340 0.502625 Mg\n0.141717 0.891642 0.669549 Mg\n0.746801 0.746801 0.676348 Mg\n0.048834 0.048834 0.565778 Mg\n0.451166 0.451166 0.065778 Mg\n0.608358 0.358283 0.169549 Mg\n0.039202 0.497282 0.664959 Mg\n0.360002 0.816406 0.075135 Mg\n0.497282 0.039202 0.664959 Mg\n0.860002 0.316406 0.424865 Mg\n0.534577 0.797708 0.731150 Mg\n0.858283 0.108358 0.330451 Mg\n0.625427 0.169291 0.405425 Mg\n0.753199 0.753199 0.176348 Mg\n0.108358 0.858283 0.330451 Mg\n0.125427 0.669291 0.094575 Mg\n0.997282 0.539202 0.835041 Mg\n0.737660 0.737660 0.497375 Mg\n0.460798 0.002718 0.164959 Mg\n0.641717 0.391642 0.830451 Mg\n0.465423 0.202292 0.268850 Mg\n0.183594 0.639998 0.924865 Mg\n0.605085 0.340072 0.662573 Mg\n0.937704 0.937704 0.932458 Mg\n0.159928 0.894915 0.162573 Mg\n0.414854 0.414854 0.765325 Mg\n0.062296 0.062296 0.067542 Mg\n0.965423 0.702292 0.231150 Mg\n0.585146 0.585146 0.234675 Mg\n0.290664 0.045035 0.561269 Mg\n0.297708 0.034577 0.768850 Mg\n0.891642 0.141717 0.669549 Mg\n0.253199 0.253199 0.323652 Mg\n0.823630 0.959929 0.086998 Ir\n0.625267 0.769123 0.337759 Ir\n0.616125 0.884813 0.087583 Ir\n0.706270 0.981586 0.713998 Ir\n0.959929 0.823630 0.086998 Ir\n0.793730 0.518414 0.213998 Ir\n0.829561 0.329561 0.250000 Ir\n0.676370 0.540071 0.586998 Ir\n0.874733 0.730877 0.837759 Ir\n0.769123 0.625267 0.337759 Ir\n0.334642 0.334642 0.170025 Ir\n0.883875 0.615187 0.587583 Ir\n0.637266 0.362734 0.500000 Ir\n0.323050 0.823050 0.750000 Ir\n0.170439 0.670439 0.750000 Ir\n0.874153 0.125847 0.500000 Ir\n0.295097 0.017305 0.042170 Ir\n0.318597 0.452053 0.915856 Ir\n0.625847 0.374153 0.000000 Ir\n0.862734 0.137266 0.000000 Ir\n0.517305 0.795097 0.457830 Ir\n0.125847 0.874153 0.500000 Ir\n0.931928 0.931928 0.217999 Ir\n0.834642 0.834642 0.329975 Ir\n0.116125 0.384813 0.412417 Ir\n0.383875 0.115187 0.912417 Ir\n0.452053 0.318597 0.915856 Ir\n0.952053 0.818597 0.584144 Ir\n0.540071 0.676370 0.586998 Ir\n0.018414 0.293730 0.286002 Ir\n0.181403 0.047947 0.415856 Ir\n0.676950 0.176950 0.250000 Ir\n0.047947 0.181403 0.415856 Ir\n0.000000 0.500000 0.500000 Ir\n0.165358 0.165358 0.670025 Ir\n0.431928 0.431928 0.282001 Ir\n0.681403 0.547947 0.084144 Ir\n0.665358 0.665358 0.829975 Ir\n0.547947 0.681403 0.084144 Ir\n0.040071 0.176370 0.913002 Ir\n0.730877 0.874733 0.837759 Ir\n0.204903 0.482695 0.542170 Ir\n0.323630 0.459929 0.413002 Ir\n0.293730 0.018414 0.286002 Ir\n0.795097 0.517305 0.457830 Ir\n0.176950 0.676950 0.250000 Ir\n0.481586 0.206270 0.786002 Ir\n0.125267 0.269123 0.162241 Ir\n0.329561 0.829561 0.250000 Ir\n0.230877 0.374733 0.662241 Ir\n0.017305 0.295097 0.042170 Ir\n0.615187 0.883875 0.587583 Ir\n0.884813 0.616125 0.087583 Ir\n0.982695 0.704903 0.957830 Ir\n0.374733 0.230877 0.662241 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.115187 0.383875 0.912417 Ir\n0.981586 0.706270 0.713998 Ir\n0.384813 0.116125 0.412417 Ir\n0.482695 0.204903 0.542170 Ir\n0.068072 0.068072 0.782001 Ir\n0.206270 0.481586 0.786002 Ir\n0.459929 0.323630 0.413002 Ir\n0.704903 0.982695 0.957830 Ir\n0.818597 0.952053 0.584144 Ir\n0.137266 0.862734 0.000000 Ir\n0.362734 0.637266 0.500000 Ir\n0.518414 0.793730 0.213998 Ir\n0.500000 0.000000 0.500000 Ir\n0.176370 0.040071 0.913002 Ir\n0.374153 0.625847 0.000000 Ir\n0.670439 0.170439 0.750000 Ir\n0.823050 0.323050 0.750000 Ir\n0.568072 0.568072 0.717999 Ir\n0.269123 0.125267 0.162241 Ir\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg",
"density": 10.669655793345468,
"density_atomic": 0.05935116899943725,
"volume": 2561.0279049674864,
"volume_molar": 10.146625351317175,
"formula_full": "Mg76 Ir76",
"formula_reduced": "MgIr",
"formula_anonymous": "AB",
"energy": -843.6985895,
"energy_per_atom": -5.550648615131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -843.6985895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4383344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.519000Z",
"spacegroup": 64
},
{
"id": "mp-658943",
"created_at": "2022-09-04T14:46:53.780509Z",
"structure_string": "Si8 H100 C40 N4\n1.0\n13.128778 0.000000 0.000000\n0.000000 9.084852 0.000000\n0.000000 4.542081 12.650059\nSi H C N\n8 100 40 4\ndirect\n0.915093 0.836136 0.220081 Si\n0.428946 0.898599 0.508533 Si\n0.069032 0.901095 0.010777 Si\n0.571756 0.092986 0.496279 Si\n0.926736 0.096839 0.994954 Si\n0.582312 0.829963 0.719376 Si\n0.078857 0.164847 0.784128 Si\n0.422077 0.164578 0.281243 Si\n0.152719 0.315772 0.935702 H\n0.606163 0.858810 0.939446 H\n0.392382 0.142963 0.056572 H\n0.512282 0.710117 0.438268 H\n0.491907 0.291334 0.562477 H\n0.761647 0.064610 0.510029 H\n0.919285 0.940008 0.775439 H\n0.810248 0.586661 0.400285 H\n0.840125 0.685608 0.066358 H\n0.790117 0.974682 0.920013 H\n0.741385 0.478947 0.338766 H\n0.248431 0.458625 0.858365 H\n0.724537 0.187337 0.381715 H\n0.009966 0.291816 0.055899 H\n0.519171 0.527961 0.688711 H\n0.340379 0.316557 0.435889 H\n0.988537 0.204959 0.498881 H\n0.760661 0.485013 0.840211 H\n0.911906 0.376230 0.964607 H\n0.981531 0.517413 0.191994 H\n0.272675 0.821175 0.617018 H\n0.470365 0.512513 0.172474 H\n0.080932 0.064143 0.228656 H\n0.158203 0.749111 0.404026 H\n0.410970 0.621781 0.531376 H\n0.241909 0.515009 0.163704 H\n0.933100 0.662391 0.461039 H\n0.404232 0.021882 0.869519 H\n0.265335 0.254130 0.883869 H\n0.258442 0.461044 0.357352 H\n0.010812 0.796378 0.497727 H\n0.667162 0.932535 0.727578 H\n0.350618 0.778997 0.764151 H\n0.110796 0.134281 0.561363 H\n0.426225 0.334656 0.041462 H\n0.877243 0.260736 0.097467 H\n0.746631 0.537563 0.641157 H\n0.021563 0.904859 0.699743 H\n0.226054 0.818538 0.122866 H\n0.907424 0.977213 0.636502 H\n0.853002 0.215374 0.734545 H\n0.975997 0.482547 0.327637 H\n0.830961 0.932454 0.226390 H\n0.235473 0.251216 0.381777 H\n0.844016 0.246419 0.602500 H\n0.493996 0.791063 0.000281 H\n0.332004 0.068743 0.270548 H\n0.657065 0.690273 0.563311 H\n0.737127 0.067486 0.010746 H\n0.886181 0.393893 0.266498 H\n0.414782 0.622397 0.850392 H\n0.891067 0.857734 0.437545 H\n0.588270 0.386605 0.463547 H\n0.415607 0.061573 0.729749 H\n0.114999 0.611649 0.735244 H\n0.656918 0.254030 0.095814 H\n0.651173 0.214902 0.233030 H\n0.715602 0.687448 0.310536 H\n0.571763 0.669221 0.959982 H\n0.088835 0.614960 0.033408 H\n0.578037 0.941015 0.270646 H\n0.784806 0.686141 0.816929 H\n0.288480 0.027700 0.579626 H\n0.775111 0.178597 0.882924 H\n0.283312 0.319687 0.683046 H\n0.528028 0.485774 0.825136 H\n0.086566 0.615049 0.357038 H\n0.018906 0.472104 0.809998 H\n0.172925 0.065596 0.772308 H\n0.309183 0.418503 0.092987 H\n0.257996 0.936583 0.986498 H\n0.242281 0.928167 0.487517 H\n0.730062 0.743108 0.121664 H\n0.977938 0.095521 0.299942 H\n0.986982 0.705181 0.943319 H\n0.384681 0.607968 0.237565 H\n0.909950 0.381891 0.648575 H\n0.149503 0.790146 0.261253 H\n0.689460 0.589349 0.901186 H\n0.093038 0.019692 0.366376 H\n0.379629 0.735137 0.400439 H\n0.527203 0.088272 0.803555 H\n0.188834 0.421013 0.596244 H\n0.506295 0.208730 0.998672 H\n0.753131 0.546829 0.139508 H\n0.713792 0.981400 0.419277 H\n0.593101 0.980107 0.131817 H\n0.216195 0.026011 0.077848 H\n0.615500 0.391629 0.765299 H\n0.479844 0.907873 0.198485 H\n0.586026 0.377361 0.144445 H\n0.482489 0.472564 0.313298 H\n0.622022 0.265326 0.592307 H\n0.341371 0.747740 0.901000 H\n0.023808 0.517236 0.670452 H\n0.211419 0.319496 0.185578 H\n0.264097 0.520654 0.660033 H\n0.068538 0.331648 0.539034 H\n0.119301 0.730082 0.903250 H\n0.765191 0.739350 0.618981 H\n0.609480 0.258363 0.162299 C\n0.043359 0.209058 0.565594 C\n0.041832 0.008733 0.304855 C\n0.774593 0.599015 0.324361 C\n0.543170 0.991220 0.193570 C\n0.723493 0.590242 0.828923 C\n0.567581 0.279600 0.528421 C\n0.931987 0.280296 0.029682 C\n0.491502 0.846594 0.831096 C\n0.201683 0.917797 0.055954 C\n0.457480 0.216284 0.058529 C\n0.648353 0.637668 0.739573 C\n0.892100 0.256091 0.666205 C\n0.355919 0.361890 0.262815 C\n0.855698 0.637192 0.238073 C\n0.956482 0.980390 0.696580 C\n0.457688 0.012878 0.808671 C\n0.107791 0.744900 0.339609 C\n0.508736 0.154487 0.174026 C\n0.927688 0.506043 0.252727 C\n0.568946 0.504258 0.753126 C\n0.953105 0.789616 0.438096 C\n0.429291 0.499519 0.247396 C\n0.206309 0.346600 0.861759 C\n0.224389 0.409546 0.669103 C\n0.431807 0.720369 0.467972 C\n0.987068 0.155380 0.669100 C\n0.149474 0.364669 0.760368 C\n0.294218 0.924556 0.549975 C\n0.792354 0.076531 0.947191 C\n0.700686 0.080546 0.447403 C\n0.540733 0.785236 0.936096 C\n0.709262 0.651142 0.637809 C\n0.396665 0.738768 0.838598 C\n0.067936 0.723898 0.971863 C\n0.074940 0.498965 0.742497 C\n0.278599 0.402015 0.171335 C\n0.006215 0.843916 0.330152 C\n0.790338 0.656365 0.131767 C\n0.294300 0.351481 0.365462 C\n0.024917 0.075948 0.910084 N\n0.531476 0.922421 0.590923 N\n0.472808 0.081167 0.404357 N\n0.974719 0.925221 0.093962 N\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si",
"density": 0.9486102055653841,
"density_atomic": 0.10074160727051354,
"volume": 1508.8105512536276,
"volume_molar": 5.977808894620092,
"formula_full": "Si8 H100 C40 N4",
"formula_reduced": "Si2H25C10N",
"formula_anonymous": "AB2C10D25",
"energy": -814.26023978,
"energy_per_atom": -5.356975261710526,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -812.81623978,
"band_gap": 4.493399999999999,
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"is_magnetic": false,
"total_magnetization": 0.0035321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.636000Z",
"spacegroup": 1
},
{
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"structure_string": "Rb16 Y8 Ti8 P24 O96\n1.0\n10.360345 0.000000 0.000000\n0.000000 10.380566 0.000000\n0.000000 0.032189 20.682808\nRb Y Ti P O\n16 8 8 24 96\ndirect\n0.934263 0.676397 0.713686 Rb\n0.929377 0.678164 0.215856 Rb\n0.792361 0.041892 0.853110 Rb\n0.795064 0.040052 0.352973 Rb\n0.710467 0.453519 0.602565 Rb\n0.707215 0.457837 0.102830 Rb\n0.570995 0.820983 0.964182 Rb\n0.570636 0.818238 0.465559 Rb\n0.434263 0.323603 0.286314 Rb\n0.429377 0.321836 0.784144 Rb\n0.295064 0.959948 0.647027 Rb\n0.292361 0.958108 0.146890 Rb\n0.207215 0.542163 0.897170 Rb\n0.210467 0.546481 0.397435 Rb\n0.070636 0.181762 0.534441 Rb\n0.070995 0.179017 0.035818 Rb\n0.915876 0.833052 0.042149 Y\n0.852396 0.390261 0.423097 Y\n0.585962 0.667570 0.789820 Y\n0.584769 0.667205 0.294898 Y\n0.415876 0.166948 0.957851 Y\n0.352396 0.609739 0.576903 Y\n0.084769 0.332795 0.705102 Y\n0.085962 0.332430 0.210180 Y\n0.918046 0.835507 0.542077 Ti\n0.855575 0.394798 0.927962 Ti\n0.645644 0.101386 0.679616 Ti\n0.643112 0.107244 0.175285 Ti\n0.418046 0.164493 0.457923 Ti\n0.355575 0.605202 0.072038 Ti\n0.145644 0.898614 0.320384 Ti\n0.143112 0.892756 0.824715 Ti\n0.955700 0.006637 0.687051 P\n0.953282 0.012679 0.191644 P\n0.889894 0.720350 0.385836 P\n0.882627 0.704495 0.881141 P\n0.762325 0.364438 0.772927 P\n0.756464 0.364093 0.265448 P\n0.727089 0.117151 0.524029 P\n0.739169 0.133972 0.021666 P\n0.639101 0.799487 0.630300 P\n0.614133 0.794789 0.131927 P\n0.546192 0.489715 0.941530 P\n0.532473 0.472251 0.439922 P\n0.453282 0.987321 0.808356 P\n0.455700 0.993363 0.312949 P\n0.389894 0.279650 0.614164 P\n0.382627 0.295505 0.118859 P\n0.256464 0.635907 0.734552 P\n0.262325 0.635562 0.227073 P\n0.239169 0.866028 0.978334 P\n0.227089 0.882849 0.475971 P\n0.139101 0.200513 0.369700 P\n0.114133 0.205211 0.868073 P\n0.032473 0.527749 0.560078 P\n0.046192 0.510285 0.058470 P\n0.993324 0.643791 0.074611 O\n0.992876 0.674420 0.567176 O\n0.994478 0.805588 0.352737 O\n0.000902 0.781673 0.853851 O\n0.971677 0.919651 0.625511 O\n0.979968 0.919985 0.135582 O\n0.974009 0.454753 0.997795 O\n0.945931 0.462188 0.510459 O\n0.930167 0.578710 0.381383 O\n0.915105 0.556797 0.883105 O\n0.897210 0.392412 0.747060 O\n0.895938 0.395346 0.246653 O\n0.873250 0.765486 0.457525 O\n0.849794 0.755193 0.948276 O\n0.807301 0.990664 0.515129 O\n0.831981 0.021894 0.008823 O\n0.810155 0.014020 0.707149 O\n0.805049 0.016581 0.207020 O\n0.795586 0.223570 0.486560 O\n0.795207 0.255731 0.986552 O\n0.765970 0.336204 0.847615 O\n0.747755 0.315014 0.335550 O\n0.770726 0.729630 0.834423 O\n0.761132 0.743247 0.349953 O\n0.760023 0.779715 0.585976 O\n0.726712 0.770473 0.085334 O\n0.726269 0.158225 0.597182 O\n0.733716 0.162922 0.096018 O\n0.703639 0.244495 0.736847 O\n0.704329 0.254213 0.220496 O\n0.694695 0.483681 0.957334 O\n0.673996 0.481212 0.460661 O\n0.671211 0.478072 0.759528 O\n0.670872 0.483075 0.254197 O\n0.668977 0.745450 0.697180 O\n0.647226 0.743743 0.199384 O\n0.605062 0.102009 0.995974 O\n0.587837 0.094919 0.496470 O\n0.598664 0.943886 0.633873 O\n0.582435 0.943071 0.135278 O\n0.528023 0.041886 0.748389 O\n0.532871 0.056802 0.256381 O\n0.522043 0.582259 0.884868 O\n0.510502 0.539668 0.374435 O\n0.494129 0.723011 0.103082 O\n0.527097 0.727239 0.598124 O\n0.506074 0.853431 0.824282 O\n0.507901 0.859252 0.329300 O\n0.493324 0.356209 0.925389 O\n0.492876 0.325580 0.432824 O\n0.494478 0.194412 0.647263 O\n0.500902 0.218327 0.146149 O\n0.479968 0.080015 0.864418 O\n0.471677 0.080349 0.374489 O\n0.474009 0.545247 0.002205 O\n0.445931 0.537812 0.489541 O\n0.430167 0.421290 0.618617 O\n0.415105 0.443203 0.116895 O\n0.395938 0.604654 0.753347 O\n0.397210 0.607588 0.252940 O\n0.373250 0.234514 0.542475 O\n0.349794 0.244807 0.051724 O\n0.331981 0.978106 0.991177 O\n0.307301 0.009336 0.484871 O\n0.305049 0.983419 0.792980 O\n0.310155 0.985980 0.292851 O\n0.295207 0.744269 0.013448 O\n0.295586 0.776430 0.513440 O\n0.247755 0.684986 0.664450 O\n0.265970 0.663796 0.152385 O\n0.261132 0.256753 0.650047 O\n0.270726 0.270370 0.165577 O\n0.260023 0.220285 0.414024 O\n0.226712 0.229527 0.914666 O\n0.226269 0.841775 0.402818 O\n0.233716 0.837078 0.903982 O\n0.204329 0.745787 0.779504 O\n0.203639 0.755505 0.263153 O\n0.173996 0.518788 0.539339 O\n0.194695 0.516319 0.042666 O\n0.170872 0.516925 0.745803 O\n0.171211 0.521928 0.240472 O\n0.168977 0.254550 0.302820 O\n0.147226 0.256257 0.800616 O\n0.087837 0.905081 0.503530 O\n0.105062 0.897991 0.004026 O\n0.098664 0.056114 0.366127 O\n0.082435 0.056929 0.864722 O\n0.032871 0.943198 0.743619 O\n0.028023 0.958114 0.251611 O\n0.010502 0.460332 0.625565 O\n0.022043 0.417741 0.115132 O\n0.027097 0.272761 0.401876 O\n0.994129 0.276989 0.896918 O\n0.007901 0.140748 0.670700 O\n0.006074 0.146569 0.175718 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Y",
"density": 3.5392602213103537,
"density_atomic": 0.06833431350996436,
"volume": 2224.3583375990993,
"volume_molar": 8.812762506382484,
"formula_full": "Rb16 Y8 Ti8 P24 O96",
"formula_reduced": "Rb2YTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1205.09058536,
"energy_per_atom": -7.928227535263158,
"energy_above_hull": null,
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"total_magnetization": 0.0018049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.584000Z",
"spacegroup": 4
},
{
"id": "mp-604583",
"created_at": "2022-09-04T14:42:15.347504Z",
"structure_string": "Rb8 H40 C56 S8 O40\n1.0\n7.235979 0.000000 0.000000\n0.000000 10.539015 0.000000\n0.000000 0.000000 25.933097\nRb H C S O\n8 40 56 8 40\ndirect\n0.187363 0.877338 0.472731 Rb\n0.312637 0.377338 0.527269 Rb\n0.812637 0.622662 0.972731 Rb\n0.312637 0.877338 0.972731 Rb\n0.812637 0.122662 0.527269 Rb\n0.187363 0.377338 0.027269 Rb\n0.687363 0.622662 0.472731 Rb\n0.687363 0.122662 0.027269 Rb\n0.869491 0.757541 0.252460 H\n0.987912 0.671110 0.610973 H\n0.411774 0.434635 0.768195 H\n0.688883 0.763920 0.333940 H\n0.378562 0.114561 0.792295 H\n0.588226 0.565365 0.231805 H\n0.411774 0.934635 0.731805 H\n0.088226 0.434635 0.268195 H\n0.487912 0.328890 0.889027 H\n0.130509 0.742459 0.752460 H\n0.369491 0.742459 0.252460 H\n0.987912 0.171110 0.889027 H\n0.369491 0.242459 0.247540 H\n0.088226 0.934635 0.231805 H\n0.621438 0.385439 0.292295 H\n0.311117 0.736080 0.833940 H\n0.487912 0.828890 0.610973 H\n0.311117 0.236080 0.666060 H\n0.911774 0.065365 0.768195 H\n0.878562 0.885439 0.707705 H\n0.911774 0.565365 0.731805 H\n0.512088 0.171110 0.389027 H\n0.878562 0.385439 0.792295 H\n0.121438 0.114561 0.292295 H\n0.130509 0.242459 0.747540 H\n0.630509 0.257541 0.747540 H\n0.188883 0.736080 0.333940 H\n0.811117 0.263920 0.666060 H\n0.588226 0.065365 0.268195 H\n0.869491 0.257541 0.247540 H\n0.630509 0.757541 0.752460 H\n0.012088 0.328890 0.389027 H\n0.811117 0.763920 0.833940 H\n0.688883 0.263920 0.166060 H\n0.188883 0.236080 0.166060 H\n0.621438 0.885439 0.207705 H\n0.012088 0.828890 0.110973 H\n0.378562 0.614561 0.707705 H\n0.512088 0.671110 0.110973 H\n0.121438 0.614561 0.207705 H\n0.113488 0.162960 0.720930 C\n0.427958 0.458218 0.348183 C\n0.025634 0.353214 0.885529 C\n0.508063 0.064206 0.232552 C\n0.974366 0.646786 0.114471 C\n0.785346 0.340187 0.175110 C\n0.285346 0.159813 0.175110 C\n0.386512 0.162960 0.220930 C\n0.214654 0.159813 0.675110 C\n0.473439 0.537569 0.698443 C\n0.194323 0.558889 0.859512 C\n0.113488 0.662960 0.779070 C\n0.572042 0.041782 0.848183 C\n0.427958 0.958218 0.151817 C\n0.474366 0.853214 0.114471 C\n0.974366 0.146786 0.385529 C\n0.973439 0.462431 0.801557 C\n0.491937 0.435794 0.732552 C\n0.474366 0.353214 0.385529 C\n0.613488 0.837040 0.779070 C\n0.526561 0.962431 0.198443 C\n0.508063 0.564206 0.267448 C\n0.008063 0.935794 0.267448 C\n0.072042 0.958218 0.651817 C\n0.714654 0.840187 0.824890 C\n0.991937 0.564206 0.767448 C\n0.886512 0.837040 0.279070 C\n0.008063 0.435794 0.232552 C\n0.025634 0.853214 0.614471 C\n0.526561 0.462431 0.301557 C\n0.026561 0.537569 0.198443 C\n0.694323 0.941111 0.859512 C\n0.694323 0.441111 0.640488 C\n0.525634 0.646786 0.614471 C\n0.805677 0.941111 0.359512 C\n0.305677 0.058889 0.140488 C\n0.072042 0.458218 0.848183 C\n0.026561 0.037569 0.301557 C\n0.613488 0.337040 0.720930 C\n0.214654 0.659813 0.824890 C\n0.785346 0.840187 0.324890 C\n0.714654 0.340187 0.675110 C\n0.927958 0.541782 0.151817 C\n0.473439 0.037569 0.801557 C\n0.572042 0.541782 0.651817 C\n0.194323 0.058889 0.640488 C\n0.973439 0.962431 0.698443 C\n0.491937 0.935794 0.767448 C\n0.386512 0.662960 0.279070 C\n0.991937 0.064206 0.732552 C\n0.305677 0.558889 0.359512 C\n0.805677 0.441111 0.140488 C\n0.525634 0.146786 0.885529 C\n0.886512 0.337040 0.220930 C\n0.285346 0.659813 0.324890 C\n0.927958 0.041782 0.348183 C\n0.165920 0.563698 0.417186 S\n0.334080 0.563698 0.917186 S\n0.665920 0.436302 0.082814 S\n0.334080 0.063698 0.582814 S\n0.834080 0.936302 0.917186 S\n0.165920 0.063698 0.082814 S\n0.665920 0.936302 0.417186 S\n0.834080 0.436302 0.582814 S\n0.985209 0.347455 0.593192 O\n0.537885 0.261714 0.864222 O\n0.472521 0.126486 0.929777 O\n0.972521 0.873514 0.570223 O\n0.527479 0.373514 0.429777 O\n0.400334 0.932262 0.573907 O\n0.286166 0.105492 0.040498 O\n0.485209 0.652545 0.906808 O\n0.286166 0.605492 0.459502 O\n0.599666 0.067738 0.426093 O\n0.514791 0.347455 0.093192 O\n0.713834 0.894508 0.959502 O\n0.027479 0.626486 0.070223 O\n0.514791 0.847455 0.406808 O\n0.962115 0.261714 0.364222 O\n0.027479 0.126486 0.429777 O\n0.462115 0.238286 0.364222 O\n0.713834 0.394508 0.540498 O\n0.786166 0.894508 0.459502 O\n0.014791 0.152545 0.093192 O\n0.985209 0.847455 0.906808 O\n0.099666 0.932262 0.073907 O\n0.213834 0.105492 0.540498 O\n0.527479 0.873514 0.070223 O\n0.537885 0.761714 0.635778 O\n0.037885 0.238286 0.864222 O\n0.900334 0.067738 0.926093 O\n0.786166 0.394508 0.040498 O\n0.037885 0.738286 0.635778 O\n0.485209 0.152545 0.593192 O\n0.462115 0.738286 0.135778 O\n0.014791 0.652545 0.406808 O\n0.962115 0.761714 0.135778 O\n0.472521 0.626486 0.570223 O\n0.900334 0.567738 0.573907 O\n0.400334 0.432262 0.926093 O\n0.599666 0.567738 0.073907 O\n0.213834 0.605492 0.959502 O\n0.099666 0.432262 0.426093 O\n0.972521 0.373514 0.929777 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-Rb-S",
"density": 1.9254437745765987,
"density_atomic": 0.0768584962272029,
"volume": 1977.6603428548724,
"volume_molar": 7.8353611579880935,
"formula_full": "Rb8 H40 C56 S8 O40",
"formula_reduced": "RbH5C7SO5",
"formula_anonymous": "ABC5D5E7",
"energy": -1015.19261816,
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"energy_uncorrected": -987.71261816,
"band_gap": 3.7355,
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"updated_at": "2021-11-28T01:35:44.114000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:41:34.548328Z",
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{
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}