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{
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{
"id": "mp-557111",
"created_at": "2022-09-04T14:45:03.573834Z",
"structure_string": "Sr12 Ca4 Ru8 O36\n1.0\n5.801005 0.000000 0.000000\n0.000000 9.981241 0.000000\n0.000000 0.014141 14.174662\nSr Ca Ru O\n12 4 8 36\ndirect\n0.535000 0.831813 0.416719 Sr\n0.541107 0.492809 0.752418 Sr\n0.965000 0.331813 0.416719 Sr\n0.463535 0.832773 0.911647 Sr\n0.536465 0.167227 0.088353 Sr\n0.041107 0.007191 0.247582 Sr\n0.036465 0.332773 0.911647 Sr\n0.958893 0.992809 0.752418 Sr\n0.465000 0.168187 0.583281 Sr\n0.035000 0.668187 0.583281 Sr\n0.458893 0.507191 0.247582 Sr\n0.963535 0.667227 0.088353 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.502647 0.827609 0.668294 Ru\n0.997353 0.327609 0.668294 Ru\n0.494380 0.161222 0.831041 Ru\n0.002647 0.672391 0.331706 Ru\n0.005620 0.661222 0.831041 Ru\n0.497353 0.172391 0.331706 Ru\n0.505620 0.838778 0.168959 Ru\n0.994380 0.338778 0.168959 Ru\n0.015764 0.794954 0.929815 O\n0.804607 0.604920 0.430683 O\n0.769935 0.871432 0.594002 O\n0.788255 0.262980 0.775639 O\n0.786780 0.212801 0.249603 O\n0.197154 0.448862 0.094959 O\n0.697154 0.051138 0.905041 O\n0.516396 0.024506 0.724385 O\n0.711745 0.762980 0.775639 O\n0.230065 0.128568 0.405998 O\n0.695393 0.104920 0.430683 O\n0.015950 0.152156 0.617064 O\n0.984236 0.205046 0.070185 O\n0.729334 0.425778 0.118718 O\n0.016396 0.475494 0.275615 O\n0.484236 0.294954 0.929815 O\n0.983604 0.524506 0.724385 O\n0.713220 0.712801 0.249603 O\n0.302846 0.948862 0.094959 O\n0.270666 0.574222 0.881282 O\n0.288255 0.237020 0.224361 O\n0.515950 0.347844 0.382936 O\n0.213220 0.787199 0.750397 O\n0.211745 0.737020 0.224361 O\n0.515764 0.705046 0.070185 O\n0.770666 0.925778 0.118718 O\n0.483604 0.975494 0.275615 O\n0.195393 0.395080 0.569317 O\n0.484050 0.652156 0.617064 O\n0.730065 0.371432 0.594002 O\n0.984050 0.847844 0.382936 O\n0.269935 0.628568 0.405998 O\n0.286780 0.287199 0.750397 O\n0.229334 0.074222 0.881282 O\n0.304607 0.895080 0.569317 O\n0.802846 0.551138 0.905041 O\n",
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"elements": [
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"volume": 820.7303497112467,
"volume_molar": 8.237589486608588,
"formula_full": "Sr12 Ca4 Ru8 O36",
"formula_reduced": "Sr3CaRu2O9",
"formula_anonymous": "AB2C3D9",
"energy": -429.5212443900001,
"energy_per_atom": -7.158687406500002,
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"updated_at": "2021-11-28T01:36:51.982000Z",
"spacegroup": 14
},
{
"id": "mp-1217633",
"created_at": "2022-09-04T14:45:03.607609Z",
"structure_string": "Tb3 Ho1 Co8\n1.0\n-3.569114 -3.569114 0.000000\n0.000000 3.569114 -3.569114\n3.596926 -3.596926 -7.166039\nTb Ho Co\n3 1 8\ndirect\n0.812526 0.125053 0.562421 Tb\n0.187487 0.874973 0.437540 Tb\n0.687400 0.874800 0.937799 Tb\n0.312578 0.125156 0.062266 Ho\n0.999971 0.499943 0.000086 Co\n0.500017 0.500035 0.499948 Co\n0.750096 0.000193 0.249684 Co\n0.249995 0.999990 0.750297 Co\n0.750096 0.500220 0.249684 Co\n0.249995 0.499708 0.750297 Co\n0.250124 0.500220 0.249684 Co\n0.749713 0.499708 0.750297 Co\n",
"nsites": 12,
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"elements": [
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"Ho",
"Co"
],
"chemical_system": "Co-Ho-Tb",
"density": 10.10507080550651,
"density_atomic": 0.06560081923900832,
"volume": 182.92454483349533,
"volume_molar": 9.179977978718664,
"formula_full": "Tb3 Ho1 Co8",
"formula_reduced": "Tb3HoCo8",
"formula_anonymous": "AB3C8",
"energy": -77.43816112,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:49.801000Z",
"spacegroup": 160
},
{
"id": "mp-1209851",
"created_at": "2022-09-04T14:45:03.616080Z",
"structure_string": "Nd9 Se6 O6\n1.0\n0.000000 4.050066 0.000000\n0.026613 0.000000 9.400396\n12.122606 -2.025033 -1.186531\nNd Se O\n9 6 6\ndirect\n0.462230 0.322026 0.924461 Nd\n0.537770 0.677974 0.075539 Nd\n0.814109 0.011822 0.628218 Nd\n0.185891 0.988178 0.371782 Nd\n0.000000 0.000000 0.000000 Nd\n0.279126 0.348862 0.558251 Nd\n0.720874 0.651138 0.441749 Nd\n0.094202 0.358093 0.188404 Nd\n0.905798 0.641907 0.811596 Nd\n0.132402 0.675782 0.264803 Se\n0.867598 0.324218 0.735197 Se\n0.310252 0.672085 0.620504 Se\n0.689748 0.327915 0.379496 Se\n0.588972 0.027009 0.177944 Se\n0.411028 0.972991 0.822056 Se\n0.553526 0.435924 0.107053 O\n0.446474 0.564076 0.892947 O\n0.002628 0.249306 0.005255 O\n0.997372 0.750694 0.994745 O\n0.277077 0.091125 0.554154 O\n0.722923 0.908875 0.445846 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "Nd-O-Se",
"density": 6.718713976352071,
"density_atomic": 0.045487778768934985,
"volume": 461.66246337668065,
"volume_molar": 13.239030181251028,
"formula_full": "Nd9 Se6 O6",
"formula_reduced": "Nd3(SeO)2",
"formula_anonymous": "A2B2C3",
"energy": -155.18250027000002,
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"updated_at": "2021-11-28T01:36:49.247000Z",
"spacegroup": 12
},
{
"id": "mp-1228720",
"created_at": "2022-09-04T14:45:00.603962Z",
"structure_string": "Ba8 Sr2 Yb5 Cu15 O35\n1.0\n3.806251 0.000000 0.000000\n0.000000 14.141220 0.000000\n0.000000 3.603186 16.175081\nBa Sr Yb Cu O\n8 2 5 15 35\ndirect\n0.500000 0.985995 0.824271 Ba\n0.500000 0.387456 0.424356 Ba\n0.500000 0.787137 0.025097 Ba\n0.500000 0.187090 0.624422 Ba\n0.500000 0.586554 0.224201 Ba\n0.500000 0.613860 0.574011 Ba\n0.500000 0.012373 0.175330 Ba\n0.500000 0.411909 0.776366 Ba\n0.500000 0.815365 0.376569 Sr\n0.500000 0.215424 0.977540 Sr\n0.500000 0.999091 0.499317 Yb\n0.500000 0.799833 0.699593 Yb\n0.500000 0.199672 0.299769 Yb\n0.500000 0.399129 0.099467 Yb\n0.500000 0.599632 0.900081 Yb\n0.000000 0.985616 0.656949 Cu\n0.000000 0.785622 0.857121 Cu\n0.000000 0.185509 0.457013 Cu\n0.000000 0.385411 0.256769 Cu\n0.000000 0.585442 0.056935 Cu\n0.000000 0.813111 0.541340 Cu\n0.000000 0.613972 0.742714 Cu\n0.000000 0.012207 0.342136 Cu\n0.000000 0.212789 0.141453 Cu\n0.000000 0.412324 0.942347 Cu\n0.000000 0.200619 0.801140 Cu\n0.000000 0.001297 0.000613 Cu\n0.000000 0.400462 0.600201 Cu\n0.000000 0.601611 0.400124 Cu\n0.000000 0.801003 0.201025 Cu\n0.500000 0.974204 0.649400 O\n0.500000 0.774343 0.849627 O\n0.500000 0.173992 0.449341 O\n0.500000 0.374116 0.249458 O\n0.500000 0.574119 0.049533 O\n0.500000 0.825066 0.548562 O\n0.500000 0.625340 0.750224 O\n0.500000 0.023389 0.350037 O\n0.500000 0.224838 0.148566 O\n0.500000 0.423153 0.950293 O\n0.000000 0.105574 0.738910 O\n0.000000 0.907748 0.936852 O\n0.000000 0.306008 0.537598 O\n0.000000 0.507660 0.336739 O\n0.000000 0.705751 0.138637 O\n0.000000 0.701612 0.457729 O\n0.000000 0.494439 0.663102 O\n0.000000 0.890624 0.269281 O\n0.000000 0.101501 0.058235 O\n0.000000 0.289214 0.869841 O\n0.000000 0.300266 0.701335 O\n0.000000 0.102567 0.901778 O\n0.000000 0.501687 0.499917 O\n0.000000 0.702468 0.301482 O\n0.000000 0.901894 0.101254 O\n0.000000 0.875528 0.750333 O\n0.000000 0.275331 0.350264 O\n0.000000 0.675565 0.950300 O\n0.000000 0.074739 0.549945 O\n0.000000 0.474800 0.149830 O\n0.000000 0.724455 0.649032 O\n0.000000 0.123721 0.249112 O\n0.000000 0.523723 0.849796 O\n0.000000 0.921575 0.447642 O\n0.000000 0.321475 0.047744 O\n",
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"density": 6.965877862085832,
"density_atomic": 0.07465907237646813,
"volume": 870.6242648212626,
"volume_molar": 8.06618749511563,
"formula_full": "Ba8 Sr2 Yb5 Cu15 O35",
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"energy": -393.37013588,
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"updated_at": "2021-11-28T01:36:48.067000Z",
"spacegroup": 6
},
{
"id": "mp-1111871",
"created_at": "2022-09-04T14:45:01.417297Z",
"structure_string": "K2 Na1 Ti1 F6\n1.0\n0.000000 4.255666 4.255666\n4.255666 0.000000 4.255666\n4.255666 4.255666 0.000000\nK Na Ti F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ti\n0.233626 0.233626 0.766374 F\n0.233626 0.766374 0.766374 F\n0.766374 0.766374 0.233626 F\n0.233626 0.766374 0.233626 F\n0.766374 0.233626 0.766374 F\n0.766374 0.233626 0.233626 F\n",
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"volume": 154.14612175447547,
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"formula_full": "K2 Na1 Ti1 F6",
"formula_reduced": "K2NaTiF6",
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"energy": -56.04618642,
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{
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"created_at": "2022-09-04T14:45:03.941872Z",
"structure_string": "Ba4 Zn4 C16 S16 N16 O28\n1.0\n-8.764243 8.764243 5.552591\n8.764243 -8.764243 5.552591\n8.764243 8.764243 -5.552591\nBa Zn C S N O\n4 4 16 16 16 28\ndirect\n0.700866 0.700423 0.463074 Ba\n0.237349 0.237792 0.536926 Ba\n0.762208 0.299134 0.999557 Ba\n0.299577 0.762651 0.000443 Ba\n0.261375 0.261375 0.000000 Zn\n0.738625 0.738625 0.000000 Zn\n0.496045 0.996045 0.500000 Zn\n0.003955 0.503955 0.500000 Zn\n0.566999 0.475044 0.164274 C\n0.310770 0.402725 0.835726 C\n0.597275 0.433001 0.908045 C\n0.524956 0.689230 0.091955 C\n0.317427 0.703919 0.654074 C\n0.049845 0.663353 0.345926 C\n0.336647 0.682573 0.386492 C\n0.296081 0.950155 0.613508 C\n0.813260 0.907875 0.844616 C\n0.063259 0.968644 0.155384 C\n0.031356 0.186740 0.094615 C\n0.092125 0.936741 0.905385 C\n0.821307 0.170930 0.610541 C\n0.560389 0.210766 0.389459 C\n0.789234 0.178693 0.349623 C\n0.829070 0.439611 0.650377 C\n0.502613 0.265478 0.873747 S\n0.391731 0.628866 0.126253 S\n0.371134 0.497387 0.762865 S\n0.734522 0.608269 0.237135 S\n0.270323 0.472669 0.352490 S\n0.120179 0.917833 0.647510 S\n0.082167 0.729677 0.202346 S\n0.527331 0.879821 0.797654 S\n0.028101 0.776218 0.898406 S\n0.877812 0.129695 0.101594 S\n0.870305 0.971899 0.748117 S\n0.223782 0.122188 0.251883 S\n0.606394 0.338680 0.340249 S\n0.998431 0.266145 0.659751 S\n0.733855 0.393606 0.732286 S\n0.661320 0.001569 0.267714 S\n0.444089 0.374731 0.110506 N\n0.264224 0.333583 0.889494 N\n0.666417 0.555911 0.930642 N\n0.625269 0.735776 0.069358 N\n0.020266 0.601401 0.403713 N\n0.197689 0.616554 0.596287 N\n0.383446 0.979734 0.581135 N\n0.398599 0.802311 0.418865 N\n0.943846 0.870090 0.097207 N\n0.772884 0.846639 0.902793 N\n0.153361 0.056154 0.926244 N\n0.129910 0.227116 0.073756 N\n0.701747 0.111284 0.581779 N\n0.529505 0.119969 0.418221 N\n0.880031 0.298253 0.409536 N\n0.888716 0.470495 0.590464 N\n0.383036 0.198791 0.518002 O\n0.680789 0.865034 0.481998 O\n0.134966 0.616964 0.815755 O\n0.801209 0.319211 0.184245 O\n0.168134 0.049350 0.638890 O\n0.410460 0.529244 0.361110 O\n0.470756 0.831866 0.881216 O\n0.950650 0.589540 0.118784 O\n0.577806 0.543370 0.664851 O\n0.878519 0.912955 0.335149 O\n0.087045 0.422194 0.965564 O\n0.456630 0.121481 0.034436 O\n0.012362 0.177147 0.592435 O\n0.584712 0.419927 0.407565 O\n0.580073 0.987638 0.164785 O\n0.822853 0.415288 0.835215 O\n0.861423 0.860887 0.682497 O\n0.178390 0.178926 0.317503 O\n0.821074 0.138577 0.999464 O\n0.139113 0.821610 0.000536 O\n0.992342 0.787784 0.554571 O\n0.233214 0.437772 0.445429 O\n0.562228 0.007658 0.795442 O\n0.212216 0.766786 0.204558 O\n0.970636 0.940127 0.409689 O\n0.530439 0.560948 0.590311 O\n0.439052 0.029364 0.969491 O\n0.059873 0.469561 0.030509 O\n",
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"formula_full": "Ba4 Zn4 C16 S16 N16 O28",
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{
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