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{
"id": "mp-1202043",
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"structure_string": "Ce4 H8 C8 S4 N4 O36\n1.0\n6.905688 0.000000 0.000000\n0.000000 8.116585 0.000000\n-6.177804 0.000000 14.320234\nCe H C S N O\n4 8 8 4 4 36\ndirect\n0.161508 0.277447 0.912196 Ce\n0.161508 0.222553 0.412196 Ce\n0.838492 0.722553 0.087804 Ce\n0.838492 0.777447 0.587804 Ce\n0.455404 0.074260 0.083690 H\n0.455404 0.425740 0.583690 H\n0.544596 0.925740 0.916310 H\n0.544596 0.574260 0.416310 H\n0.228025 0.061781 0.084889 H\n0.228025 0.438219 0.584889 H\n0.771975 0.938219 0.915111 H\n0.771975 0.561781 0.415111 H\n0.853178 0.457544 0.719702 C\n0.853178 0.042456 0.219702 C\n0.146822 0.542456 0.280298 C\n0.146822 0.957544 0.780298 C\n0.069261 0.451496 0.712861 C\n0.069261 0.048504 0.212861 C\n0.930739 0.548504 0.287139 C\n0.930739 0.951496 0.787139 C\n0.254197 0.628622 0.000159 S\n0.254197 0.871378 0.500159 S\n0.745803 0.371378 0.999841 S\n0.745803 0.128621 0.499841 S\n0.491611 0.156822 0.719948 N\n0.491611 0.343178 0.219948 N\n0.508389 0.843178 0.280052 N\n0.508389 0.656822 0.780052 N\n0.262010 0.461357 0.042443 O\n0.262010 0.038643 0.542443 O\n0.737990 0.538643 0.957557 O\n0.737990 0.961357 0.457557 O\n0.107037 0.737379 0.021522 O\n0.107037 0.762621 0.521522 O\n0.892963 0.262621 0.978478 O\n0.892963 0.237379 0.478478 O\n0.182682 0.596694 0.898296 O\n0.182682 0.903306 0.398296 O\n0.817318 0.403306 0.101704 O\n0.817318 0.096694 0.601704 O\n0.466634 0.706082 0.038125 O\n0.466634 0.793918 0.538125 O\n0.533366 0.293918 0.961875 O\n0.533366 0.206082 0.461875 O\n0.841620 0.382184 0.788111 O\n0.841620 0.117816 0.288111 O\n0.158380 0.617816 0.211889 O\n0.158380 0.882184 0.711889 O\n0.709107 0.535115 0.654898 O\n0.709107 0.964885 0.154898 O\n0.290893 0.464885 0.345102 O\n0.290893 0.035115 0.845102 O\n0.206048 0.361781 0.771942 O\n0.206048 0.138219 0.271942 O\n0.793952 0.638219 0.228058 O\n0.793952 0.861781 0.728058 O\n0.086992 0.534777 0.647454 O\n0.086992 0.965223 0.147454 O\n0.913008 0.465223 0.352546 O\n0.913008 0.034777 0.852546 O\n0.306874 0.106940 0.049166 O\n0.306874 0.393060 0.549166 O\n0.693126 0.893060 0.950834 O\n0.693126 0.606940 0.450834 O\n",
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"formula_full": "Ce4 H8 C8 S4 N4 O36",
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"updated_at": "2021-11-28T01:36:55.851000Z",
"spacegroup": 14
},
{
"id": "mp-24132",
"created_at": "2022-09-04T14:45:26.386963Z",
"structure_string": "K1 H18 Ru1 N6 Cl4 O8\n1.0\n9.471792 -3.581572 0.000000\n9.471792 3.581572 0.000000\n8.117491 0.000000 6.053829\nK H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 K\n0.362916 0.801539 0.030042 H\n0.969958 0.198461 0.637084 H\n0.637084 0.969958 0.198461 H\n0.198461 0.637084 0.969958 H\n0.030042 0.362916 0.801539 H\n0.801539 0.030042 0.362916 H\n0.362916 0.030042 0.801539 H\n0.561794 0.188407 0.188407 H\n0.188407 0.188407 0.561794 H\n0.188407 0.561794 0.188407 H\n0.811593 0.438206 0.811593 H\n0.030042 0.801539 0.362916 H\n0.811593 0.811593 0.438206 H\n0.637084 0.198461 0.969958 H\n0.198461 0.969958 0.637084 H\n0.969958 0.637084 0.198461 H\n0.801539 0.362916 0.030042 H\n0.438206 0.811593 0.811593 H\n0.000000 0.000000 0.000000 Ru\n0.900746 0.900746 0.326555 N\n0.673445 0.099254 0.099254 N\n0.326555 0.900746 0.900746 N\n0.900746 0.326555 0.900746 N\n0.099254 0.673445 0.099254 N\n0.099254 0.099254 0.673445 N\n0.814766 0.814766 0.814766 Cl\n0.185234 0.185234 0.185234 Cl\n0.623182 0.623182 0.623182 Cl\n0.376818 0.376818 0.376818 Cl\n0.685566 0.685566 0.018988 O\n0.018988 0.685566 0.685566 O\n0.685566 0.018988 0.685566 O\n0.314434 0.981012 0.314434 O\n0.867237 0.867237 0.867237 O\n0.981012 0.314434 0.314434 O\n0.314434 0.314434 0.981012 O\n0.132763 0.132763 0.132763 O\n",
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"formula_full": "K1 H18 Ru1 N6 Cl4 O8",
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},
{
"id": "mp-698364",
"created_at": "2022-09-04T14:45:26.043572Z",
"structure_string": "P6 H36 Ru2 C12 S12 O12\n1.0\n5.679208 7.178788 0.000000\n-5.679208 7.178788 0.000000\n0.000000 1.684423 13.085782\nP H Ru C S O\n6 36 2 12 12 12\ndirect\n0.647112 0.709789 0.650102 P\n0.290211 0.352888 0.849898 P\n0.352888 0.290211 0.349898 P\n0.709789 0.647112 0.150102 P\n0.066389 0.933611 0.750000 P\n0.933611 0.066389 0.250000 P\n0.693088 0.082311 0.657217 H\n0.917689 0.306912 0.842783 H\n0.306912 0.917689 0.342783 H\n0.082311 0.693088 0.157217 H\n0.593092 0.983944 0.755039 H\n0.016056 0.406908 0.744961 H\n0.406908 0.016056 0.244961 H\n0.983944 0.593092 0.255039 H\n0.521823 0.034321 0.630795 H\n0.965679 0.478177 0.869205 H\n0.478177 0.965679 0.369205 H\n0.034321 0.521823 0.130795 H\n0.890482 0.405748 0.530418 H\n0.594252 0.109518 0.969582 H\n0.109518 0.594252 0.469582 H\n0.405748 0.890482 0.030418 H\n0.689869 0.456085 0.526050 H\n0.543915 0.310131 0.973950 H\n0.310131 0.543915 0.473950 H\n0.456085 0.689869 0.026050 H\n0.770680 0.388249 0.645754 H\n0.611751 0.229320 0.854246 H\n0.229320 0.611751 0.354246 H\n0.388249 0.770680 0.145754 H\n0.075214 0.204872 0.540292 H\n0.795128 0.924786 0.959708 H\n0.924786 0.795128 0.459708 H\n0.204872 0.075214 0.040292 H\n0.147635 0.006138 0.537157 H\n0.993862 0.852365 0.962843 H\n0.852365 0.993862 0.462844 H\n0.006138 0.147635 0.037157 H\n0.233505 0.114610 0.610917 H\n0.885390 0.766495 0.889083 H\n0.766495 0.885390 0.389083 H\n0.114610 0.233505 0.110917 H\n0.335639 0.664361 0.750000 Ru\n0.664361 0.335639 0.250000 Ru\n0.623405 0.998642 0.672556 C\n0.001358 0.376595 0.827444 C\n0.376595 0.001358 0.327444 C\n0.998642 0.623405 0.172556 C\n0.783551 0.454126 0.572411 C\n0.545874 0.216449 0.927589 C\n0.216449 0.545874 0.427589 C\n0.454126 0.783551 0.072411 C\n0.127593 0.101780 0.584487 C\n0.898220 0.872407 0.915513 C\n0.872407 0.898220 0.415513 C\n0.101780 0.127593 0.084487 C\n0.600748 0.633747 0.794394 S\n0.366253 0.399252 0.705606 S\n0.399252 0.366253 0.205606 S\n0.633747 0.600748 0.294394 S\n0.452385 0.730889 0.584357 S\n0.269111 0.547615 0.915643 S\n0.547615 0.269111 0.415643 S\n0.730889 0.452385 0.084357 S\n0.264904 0.908725 0.811979 S\n0.091275 0.735096 0.688021 S\n0.735096 0.091275 0.188021 S\n0.908725 0.264904 0.311979 S\n0.714468 0.858492 0.636367 O\n0.141508 0.285532 0.863633 O\n0.285532 0.141508 0.363633 O\n0.858492 0.714468 0.136367 O\n0.789254 0.607160 0.589932 O\n0.392840 0.210746 0.910068 O\n0.210746 0.392840 0.410068 O\n0.607160 0.789254 0.089932 O\n0.022120 0.080228 0.672188 O\n0.919772 0.977880 0.827812 O\n0.977880 0.919772 0.327812 O\n0.080228 0.022120 0.172188 O\n",
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"elements": [
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"formula_full": "P6 H36 Ru2 C12 S12 O12",
"formula_reduced": "P3H18RuC6(SO)6",
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"spacegroup": 15
},
{
"id": "mp-1198791",
"created_at": "2022-09-04T14:45:29.223775Z",
"structure_string": "Sb8 Te12 W4 C16 O16 F48\n1.0\n8.735915 0.000000 0.000000\n0.000000 15.167585 0.000000\n0.000000 0.000000 15.770287\nSb Te W C O F\n8 12 4 16 16 48\ndirect\n0.250000 0.555239 0.344093 Sb\n0.250000 0.944761 0.844093 Sb\n0.750000 0.444761 0.655907 Sb\n0.750000 0.055239 0.155907 Sb\n0.250000 0.245713 0.037565 Sb\n0.250000 0.254287 0.537565 Sb\n0.750000 0.754287 0.962435 Sb\n0.750000 0.745713 0.462435 Sb\n0.250000 0.555216 0.631429 Te\n0.250000 0.944784 0.131429 Te\n0.750000 0.444784 0.368571 Te\n0.750000 0.055216 0.868571 Te\n0.090923 0.686473 0.717366 Te\n0.409077 0.813527 0.217366 Te\n0.590923 0.313527 0.282634 Te\n0.909077 0.186473 0.782634 Te\n0.909077 0.313527 0.282634 Te\n0.590923 0.186473 0.782634 Te\n0.409077 0.686473 0.717366 Te\n0.090923 0.813527 0.217366 Te\n0.250000 0.555523 0.814812 W\n0.250000 0.944477 0.314812 W\n0.750000 0.444477 0.185188 W\n0.750000 0.055523 0.685188 W\n0.250000 0.421618 0.800418 C\n0.250000 0.078382 0.300418 C\n0.750000 0.578382 0.199582 C\n0.750000 0.921618 0.699582 C\n0.250000 0.621981 0.929570 C\n0.250000 0.878019 0.429570 C\n0.750000 0.378019 0.070430 C\n0.750000 0.121981 0.570430 C\n0.049708 0.515069 0.870264 C\n0.450292 0.984931 0.370264 C\n0.549708 0.484931 0.129736 C\n0.950292 0.015069 0.629736 C\n0.950292 0.484931 0.129736 C\n0.549708 0.015069 0.629736 C\n0.450292 0.515069 0.870264 C\n0.049708 0.984931 0.370264 C\n0.250000 0.346046 0.791220 O\n0.250000 0.153954 0.291220 O\n0.750000 0.653954 0.208780 O\n0.750000 0.846046 0.708780 O\n0.250000 0.659343 0.993071 O\n0.250000 0.840657 0.493071 O\n0.750000 0.340657 0.006929 O\n0.750000 0.159343 0.506929 O\n0.937776 0.492653 0.902401 O\n0.562224 0.007347 0.402401 O\n0.437776 0.507347 0.097599 O\n0.062224 0.992653 0.597599 O\n0.062224 0.507347 0.097599 O\n0.437776 0.992653 0.597599 O\n0.562224 0.492653 0.902401 O\n0.937776 0.007347 0.402401 O\n0.250000 0.445991 0.281428 F\n0.250000 0.054009 0.781428 F\n0.750000 0.554009 0.718572 F\n0.750000 0.945991 0.218572 F\n0.250000 0.664216 0.404943 F\n0.250000 0.835784 0.904943 F\n0.750000 0.335784 0.595057 F\n0.750000 0.164216 0.095057 F\n0.404913 0.601888 0.269461 F\n0.095087 0.898112 0.769461 F\n0.904913 0.398112 0.730539 F\n0.595087 0.101888 0.230539 F\n0.595087 0.398112 0.730539 F\n0.904913 0.101888 0.230539 F\n0.095087 0.601888 0.269461 F\n0.404913 0.898112 0.769461 F\n0.407465 0.508527 0.416288 F\n0.092535 0.991473 0.916288 F\n0.907465 0.491473 0.583712 F\n0.592535 0.008527 0.083712 F\n0.592535 0.491473 0.583712 F\n0.907465 0.008527 0.083712 F\n0.092535 0.508527 0.416288 F\n0.407465 0.991473 0.916288 F\n0.250000 0.128472 0.085682 F\n0.250000 0.371528 0.585682 F\n0.750000 0.871528 0.914318 F\n0.750000 0.628472 0.414318 F\n0.250000 0.362618 0.991390 F\n0.250000 0.137382 0.491390 F\n0.750000 0.637382 0.008610 F\n0.750000 0.862618 0.508610 F\n0.404849 0.280410 0.118379 F\n0.095151 0.219590 0.618379 F\n0.904849 0.719590 0.881621 F\n0.595151 0.780410 0.381621 F\n0.595151 0.719590 0.881621 F\n0.904849 0.780410 0.381621 F\n0.095151 0.280410 0.118379 F\n0.404849 0.219590 0.618379 F\n0.094493 0.211962 0.957914 F\n0.405507 0.288038 0.457914 F\n0.594493 0.788038 0.042086 F\n0.905507 0.711962 0.542086 F\n0.905507 0.788038 0.042086 F\n0.594493 0.711962 0.542086 F\n0.405507 0.211962 0.957914 F\n0.094493 0.288038 0.457914 F\n",
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"formula_full": "Sb8 Te12 W4 C16 O16 F48",
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{
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"structure_string": "K2 Li1 Nb2 P2 C2 O14\n1.0\n10.519965 0.204456 -0.018358\n0.144258 6.605341 0.006942\n0.235784 0.006047 5.277654\nK Li Nb P C O\n2 1 2 2 2 14\ndirect\n0.225603 0.400190 0.253050 K\n0.775091 0.905371 0.755064 K\n0.091674 0.897046 0.264643 Li\n0.360325 0.793122 0.794255 Nb\n0.659429 0.279945 0.219982 Nb\n0.441115 0.283731 0.721712 P\n0.573691 0.779474 0.294206 P\n0.115082 0.775331 0.705944 C\n0.900367 0.212943 0.267359 C\n0.017168 0.166311 0.290345 O\n0.156527 0.781471 0.939019 O\n0.209444 0.784562 0.526744 O\n0.351233 0.104847 0.776789 O\n0.356114 0.477181 0.789407 O\n0.455066 0.784643 0.133408 O\n0.480132 0.288511 0.436481 O\n0.537755 0.781719 0.580008 O\n0.558100 0.267091 0.886374 O\n0.658921 0.961470 0.232402 O\n0.659625 0.585827 0.229547 O\n0.817509 0.239402 0.461808 O\n0.847259 0.235382 0.046522 O\n0.002770 0.762214 0.644931 O\n",
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{
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"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.602551 0.000000 0.000000\n-0.088220 8.987990 0.000000\n-0.035210 -0.176263 10.382001\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.246092 0.917561 0.629464 Na\n0.248608 0.916845 0.130985 Na\n0.498656 0.739971 0.374278 Na\n0.001065 0.739492 0.874662 Na\n0.499281 0.738937 0.874243 Na\n0.501344 0.260029 0.625722 Na\n0.500719 0.261063 0.125757 Na\n0.998935 0.260508 0.125338 Na\n0.753908 0.082439 0.370536 Na\n0.751392 0.083155 0.869015 Na\n0.004032 0.731710 0.372588 Li\n0.995969 0.268290 0.627412 Li\n0.750090 0.644412 0.641178 Fe\n0.751938 0.644938 0.143772 Fe\n0.249910 0.355588 0.358822 Fe\n0.248062 0.355062 0.856228 Fe\n0.243323 0.585257 0.598279 P\n0.249881 0.586448 0.101406 P\n0.756677 0.414743 0.401721 P\n0.750119 0.413552 0.898594 P\n0.757124 0.942659 0.615441 C\n0.750711 0.939689 0.116573 C\n0.242876 0.057341 0.384559 C\n0.249289 0.060311 0.883427 C\n0.234849 0.912772 0.391440 O\n0.251586 0.916636 0.891269 O\n0.750181 0.879019 0.727025 O\n0.751882 0.876920 0.228867 O\n0.755126 0.859714 0.511379 O\n0.751840 0.856732 0.012871 O\n0.061385 0.682051 0.643564 O\n0.436858 0.675507 0.640640 O\n0.064323 0.681437 0.145268 O\n0.440080 0.681146 0.142021 O\n0.238479 0.571693 0.448155 O\n0.763917 0.571704 0.342258 O\n0.247213 0.567044 0.951917 O\n0.749966 0.567264 0.835417 O\n0.236083 0.428296 0.657742 O\n0.761521 0.428307 0.551845 O\n0.250034 0.432736 0.164583 O\n0.752787 0.432956 0.048083 O\n0.563142 0.324493 0.359360 O\n0.938615 0.317949 0.356436 O\n0.559920 0.318854 0.857979 O\n0.935677 0.318563 0.854732 O\n0.244874 0.140286 0.488621 O\n0.248160 0.143268 0.987129 O\n0.249819 0.120981 0.272975 O\n0.248118 0.123080 0.771133 O\n0.765151 0.087228 0.608560 O\n0.748414 0.083364 0.108731 O\n",
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],
"chemical_system": "C-Fe-Li-Na-O-P",
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"density_atomic": 0.08440106606330287,
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"volume_molar": 7.135147742663874,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
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"energy_uncorrected": -338.54485366,
"band_gap": 3.6191,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:02.654000Z",
"spacegroup": 2
},
{
"id": "mp-1209124",
"created_at": "2022-09-04T14:45:23.174078Z",
"structure_string": "Sr4 Ca2 Cu4 Bi4 I2 O16\n1.0\n5.214930 0.000000 0.000000\n0.000000 5.481615 0.000000\n0.000000 0.000000 19.120353\nSr Ca Cu Bi I O\n4 2 4 4 2 16\ndirect\n0.000000 0.496144 0.682122 Sr\n0.500000 0.003856 0.682122 Sr\n0.000000 0.503856 0.317878 Sr\n0.500000 0.996144 0.317878 Sr\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.999864 0.583606 Cu\n0.500000 0.500136 0.583606 Cu\n0.000000 0.000136 0.416394 Cu\n0.500000 0.499864 0.416394 Cu\n0.000000 0.032765 0.169509 Bi\n0.500000 0.467235 0.169509 Bi\n0.000000 0.967235 0.830491 Bi\n0.500000 0.532765 0.830491 Bi\n0.000000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n0.750000 0.750000 0.584219 O\n0.250000 0.750000 0.584219 O\n0.000000 0.420297 0.183576 O\n0.500000 0.079703 0.183576 O\n0.000000 0.980271 0.277998 O\n0.500000 0.519729 0.277998 O\n0.750000 0.250000 0.415781 O\n0.250000 0.250000 0.415781 O\n0.000000 0.579703 0.816424 O\n0.500000 0.920297 0.816424 O\n0.000000 0.019729 0.722002 O\n0.500000 0.480271 0.722002 O\n0.750000 0.250000 0.582806 O\n0.250000 0.250000 0.582806 O\n0.750000 0.750000 0.417194 O\n0.250000 0.750000 0.417194 O\n",
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"elements": [
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"Bi",
"I",
"O"
],
"chemical_system": "Bi-Ca-Cu-I-O-Sr",
"density": 6.168902819730907,
"density_atomic": 0.05854597721613027,
"volume": 546.5789712906787,
"volume_molar": 10.286173442401457,
"formula_full": "Sr4 Ca2 Cu4 Bi4 I2 O16",
"formula_reduced": "Sr2CaCu2Bi2IO8",
"formula_anonymous": "ABC2D2E2F8",
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"total_magnetization": 0.6239047,
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"updated_at": "2021-11-28T01:37:01.224000Z",
"spacegroup": 53
}
]
}