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{
"id": "mp-709432",
"created_at": "2022-09-04T14:44:16.976434Z",
"structure_string": "Na4 H12 C16 S16 O48 F48\n1.0\n-8.274232 8.274232 8.274232\n8.274232 -8.274232 8.274232\n8.274232 8.274232 -8.274232\nNa H C S O F\n4 12 16 16 48 48\ndirect\n0.500000 0.000000 0.725827 Na\n0.000000 0.725827 0.500000 Na\n0.725827 0.500000 0.000000 Na\n0.774173 0.774173 0.774173 Na\n0.350542 0.285640 0.898397 H\n0.935098 0.149458 0.047855 H\n0.214360 0.564902 0.612757 H\n0.149458 0.047855 0.935098 H\n0.564902 0.612757 0.214360 H\n0.285640 0.898397 0.350542 H\n0.612757 0.214360 0.564902 H\n0.898397 0.350542 0.285640 H\n0.047855 0.935098 0.149458 H\n0.887243 0.452145 0.601603 H\n0.601603 0.887243 0.452145 H\n0.452145 0.601603 0.887243 H\n0.492715 0.221228 0.059971 C\n0.728514 0.007285 0.067257 C\n0.278772 0.771486 0.838743 C\n0.007285 0.067257 0.728514 C\n0.771486 0.838743 0.278772 C\n0.221228 0.059971 0.492715 C\n0.838743 0.278772 0.771486 C\n0.059971 0.492715 0.221228 C\n0.067257 0.728514 0.007285 C\n0.661257 0.432743 0.440029 C\n0.440029 0.661257 0.432743 C\n0.432743 0.440029 0.661257 C\n0.244805 0.500000 0.000000 C\n0.255195 0.255195 0.255195 C\n0.000000 0.244805 0.500000 C\n0.500000 0.000000 0.244805 C\n0.478185 0.230791 0.929060 S\n0.752607 0.021815 0.950875 S\n0.269209 0.747393 0.698269 S\n0.021815 0.950875 0.752607 S\n0.747393 0.698268 0.269209 S\n0.230791 0.929060 0.478185 S\n0.698268 0.269209 0.747393 S\n0.929060 0.478185 0.230791 S\n0.950875 0.752607 0.021815 S\n0.801731 0.549125 0.570940 S\n0.570940 0.801732 0.549125 S\n0.549125 0.570940 0.801732 S\n0.376094 0.500000 0.000000 S\n0.123906 0.123906 0.123906 S\n0.000000 0.376094 0.500000 S\n0.500000 0.000000 0.376094 S\n0.562933 0.345025 0.968192 O\n0.782092 0.937067 0.905259 O\n0.154975 0.717908 0.623167 O\n0.937067 0.905259 0.782092 O\n0.717908 0.623167 0.154975 O\n0.345025 0.968192 0.562933 O\n0.623167 0.154975 0.717908 O\n0.968192 0.562933 0.345025 O\n0.905259 0.782092 0.937067 O\n0.876833 0.594741 0.531808 O\n0.531808 0.876833 0.594741 O\n0.594741 0.531808 0.876833 O\n0.355450 0.211191 0.876966 O\n0.855742 0.144550 0.021516 O\n0.288809 0.644258 0.665775 O\n0.144550 0.021516 0.855742 O\n0.644258 0.665775 0.288809 O\n0.211191 0.876966 0.355450 O\n0.665775 0.288809 0.644258 O\n0.876966 0.355450 0.211192 O\n0.021516 0.855742 0.144550 O\n0.834225 0.478484 0.623034 O\n0.623034 0.834225 0.478484 O\n0.478484 0.623034 0.834225 O\n0.478774 0.134221 0.856351 O\n0.655447 0.021226 0.877577 O\n0.365779 0.844553 0.722130 O\n0.021226 0.877577 0.655447 O\n0.844553 0.722130 0.365779 O\n0.134221 0.856351 0.478774 O\n0.722130 0.365779 0.844553 O\n0.856351 0.478774 0.134221 O\n0.877577 0.655447 0.021226 O\n0.777870 0.622423 0.643649 O\n0.643649 0.777870 0.622423 O\n0.622423 0.643649 0.777870 O\n0.446950 0.523933 0.115054 O\n0.076984 0.053050 0.168104 O\n0.976067 0.423016 0.591120 O\n0.053050 0.168104 0.076984 O\n0.423016 0.591120 0.976067 O\n0.523933 0.115054 0.446950 O\n0.591120 0.976067 0.423016 O\n0.115054 0.446950 0.523933 O\n0.168104 0.076984 0.053050 O\n0.908880 0.331896 0.384946 O\n0.384946 0.908880 0.331896 O\n0.331896 0.384946 0.908880 O\n0.413650 0.117009 0.029526 F\n0.703359 0.086350 0.115876 F\n0.382991 0.796641 0.912517 F\n0.086350 0.115876 0.703359 F\n0.796641 0.912517 0.382991 F\n0.117009 0.029526 0.413650 F\n0.912517 0.382991 0.796641 F\n0.029526 0.413650 0.117009 F\n0.115876 0.703359 0.086350 F\n0.587483 0.384124 0.470474 F\n0.470474 0.587483 0.384124 F\n0.384124 0.470474 0.587483 F\n0.476854 0.301518 0.123986 F\n0.824663 0.023146 0.147132 F\n0.198482 0.675337 0.822468 F\n0.023146 0.147132 0.824663 F\n0.675337 0.822468 0.198482 F\n0.301518 0.123986 0.476854 F\n0.822468 0.198482 0.675337 F\n0.123986 0.476854 0.301518 F\n0.147132 0.824663 0.023146 F\n0.677532 0.352868 0.376014 F\n0.376014 0.677532 0.352868 F\n0.352868 0.376014 0.677532 F\n0.597789 0.239290 0.121598 F\n0.641501 0.902211 0.023808 F\n0.260710 0.858499 0.882307 F\n0.902211 0.023808 0.641501 F\n0.858499 0.882307 0.260710 F\n0.239290 0.121598 0.597789 F\n0.882307 0.260710 0.858499 F\n0.121598 0.597789 0.239290 F\n0.023808 0.641501 0.902211 F\n0.617693 0.476192 0.378402 F\n0.378402 0.617693 0.476192 F\n0.476192 0.378402 0.617693 F\n0.273892 0.602442 0.082057 F\n0.328550 0.226108 0.308165 F\n0.897558 0.171450 0.479615 F\n0.226108 0.308165 0.328550 F\n0.171450 0.479615 0.897558 F\n0.602442 0.082057 0.273892 F\n0.479615 0.897558 0.171450 F\n0.082057 0.273892 0.602442 F\n0.308165 0.328550 0.226108 F\n0.020385 0.191835 0.417943 F\n0.417943 0.020385 0.191835 F\n0.191835 0.417943 0.020385 F\n",
"nsites": 144,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Na-O-S",
"density": 1.8241429005985719,
"density_atomic": 0.0635505654664551,
"volume": 2265.9121747077106,
"volume_molar": 9.476140323533018,
"formula_full": "Na4 H12 C16 S16 O48 F48",
"formula_reduced": "NaH3C4S4(OF)12",
"formula_anonymous": "AB3C4D4E12F12",
"energy": -842.8184645900001,
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"energy_uncorrected": -787.66646459,
"band_gap": 6.2957,
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"updated_at": "2021-11-28T01:36:26.923000Z",
"spacegroup": 199
},
{
"id": "mp-693605",
"created_at": "2022-09-04T14:40:23.153605Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n-8.149765 0.000000 0.000000\n3.841274 7.788687 0.000000\n-0.951963 -3.196929 -15.076796\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.872051 0.244947 0.276207 Na\n0.374893 0.052960 0.474394 Na\n0.625107 0.947040 0.525606 Na\n0.127949 0.755053 0.723793 Na\n0.465119 0.827639 0.037136 Na\n0.534881 0.172361 0.962864 Na\n0.963534 0.611355 0.081161 Mg\n0.027698 0.715858 0.476123 Mg\n0.972302 0.284142 0.523877 Mg\n0.036466 0.388645 0.918839 Mg\n0.445916 0.505648 0.768648 Mg\n0.280458 0.360496 0.087257 Mg\n0.719542 0.639504 0.912743 Mg\n0.554084 0.494352 0.231352 Mg\n0.523973 0.857148 0.249982 Cr\n0.476027 0.142852 0.750018 Cr\n0.291030 0.072043 0.173576 Si\n0.858914 0.885916 0.107080 Si\n0.078736 0.014829 0.640276 Si\n0.690581 0.692360 0.628585 Si\n0.309419 0.307640 0.371415 Si\n0.921264 0.985171 0.359724 Si\n0.141086 0.114084 0.892920 Si\n0.708970 0.927957 0.826424 Si\n0.316197 0.567798 0.542971 Si\n0.673961 0.355376 0.642163 Si\n0.926989 0.627040 0.308888 Si\n0.811325 0.244173 0.104432 Si\n0.188675 0.755827 0.895568 Si\n0.073011 0.372960 0.691112 Si\n0.326039 0.644624 0.357837 Si\n0.683803 0.432202 0.457029 Si\n0.485943 0.283122 0.414532 O\n0.848912 0.074358 0.443855 O\n0.374534 0.611393 0.245288 O\n0.144984 0.094071 0.357579 O\n0.527119 0.140159 0.624267 O\n0.846337 0.578594 0.209539 O\n0.242540 0.364677 0.486121 O\n0.757200 0.347903 0.524048 O\n0.547443 0.466907 0.625324 O\n0.371359 0.933047 0.183315 O\n0.185005 0.534060 0.632813 O\n0.814995 0.465940 0.367187 O\n0.757460 0.635323 0.513879 O\n0.628641 0.066953 0.816685 O\n0.452557 0.533093 0.374676 O\n0.242800 0.652097 0.475952 O\n0.153663 0.421406 0.790461 O\n0.472881 0.859841 0.375733 O\n0.855016 0.905929 0.642421 O\n0.625466 0.388607 0.754712 O\n0.151088 0.925642 0.556145 O\n0.514057 0.716878 0.585468 O\n0.636952 0.744319 0.744283 O\n0.380299 0.248152 0.870875 O\n0.202721 0.040422 0.728692 O\n0.156078 0.654347 0.981649 O\n0.554506 0.554416 0.105958 O\n0.866660 0.323654 0.662070 O\n0.356188 0.171155 0.089893 O\n0.861304 0.735572 0.024863 O\n0.832866 0.049445 0.086119 O\n0.109536 0.212711 0.630448 O\n0.058451 0.946841 0.159499 O\n0.941549 0.053159 0.840501 O\n0.643812 0.828845 0.910107 O\n0.890464 0.787289 0.369552 O\n0.167134 0.950555 0.913881 O\n0.138696 0.264428 0.975137 O\n0.133340 0.676346 0.337930 O\n0.445494 0.445584 0.894042 O\n0.843922 0.345653 0.018351 O\n0.797279 0.959578 0.271308 O\n0.619701 0.751848 0.129125 O\n0.363048 0.255681 0.255717 O\n0.137751 0.375964 0.337963 F\n0.862249 0.624036 0.662037 F\n0.943519 0.623784 0.854496 F\n0.056481 0.376216 0.145504 F\n",
"nsites": 80,
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"elements": [
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"Mg",
"Cr",
"Si",
"O",
"F"
],
"chemical_system": "Cr-F-Mg-Na-O-Si",
"density": 2.8902077354915363,
"density_atomic": 0.0835933232740641,
"volume": 957.0142311212674,
"volume_molar": 7.204093011419306,
"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -558.9931853100001,
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"updated_at": "2021-11-28T01:34:51.342000Z",
"spacegroup": 2
},
{
"id": "mp-1252733",
"created_at": "2022-09-04T14:44:19.164677Z",
"structure_string": "Na6 Ca2 Al6 Si6 S2 O32\n1.0\n7.416862 0.006610 -2.606220\n-3.700831 6.436628 -2.600180\n0.034055 0.073540 15.733721\nNa Ca Al Si S O\n6 2 6 6 2 32\ndirect\n0.019080 0.012255 0.834952 Na\n0.006130 0.010588 0.247184 Na\n0.420040 0.413819 0.201222 Na\n0.994881 0.622656 0.502045 Na\n0.612974 0.001940 0.000238 Na\n0.004753 0.618659 0.998087 Na\n0.346972 0.348032 0.691398 Ca\n0.624593 0.991455 0.500584 Ca\n0.239473 0.493096 0.870971 Al\n0.495756 0.238516 0.871839 Al\n0.493653 0.741658 0.632434 Al\n0.260675 0.756734 0.251160 Al\n0.744578 0.496614 0.632307 Al\n0.759071 0.260510 0.251097 Al\n0.235951 0.751426 0.750217 Si\n0.266306 0.510502 0.381727 Si\n0.750293 0.232974 0.748772 Si\n0.515996 0.264663 0.382441 Si\n0.505948 0.756119 0.119683 Si\n0.757611 0.507879 0.120208 Si\n0.991978 0.994044 0.481019 S\n0.990723 0.998182 0.018069 S\n0.982244 0.392138 0.846439 O\n0.997454 0.707669 0.710861 O\n0.272573 0.586803 0.786096 O\n0.814871 0.816379 0.468532 O\n0.992662 0.187503 0.545367 O\n0.283805 0.718763 0.653940 O\n0.292897 0.291234 0.833051 O\n0.022500 0.406590 0.348311 O\n0.000454 0.691046 0.189439 O\n0.415897 0.019437 0.353330 O\n0.409082 0.694680 0.502966 O\n0.392697 0.983302 0.849343 O\n0.192487 0.009855 0.544709 O\n0.326956 0.627789 0.318665 O\n0.810013 0.804278 0.989910 O\n0.102595 0.134922 0.133493 O\n0.915212 0.106308 0.965514 O\n0.331938 0.705987 0.155843 O\n0.585732 0.266853 0.784674 O\n0.329964 0.326224 0.363692 O\n0.565421 0.564542 0.654113 O\n0.713156 0.278129 0.650361 O\n0.392953 0.692565 0.998848 O\n0.133093 0.946264 0.985105 O\n0.694796 0.397814 0.503250 O\n0.708273 0.994817 0.702977 O\n0.963984 0.972071 0.381168 O\n0.614981 0.310251 0.311433 O\n0.613209 0.613428 0.138807 O\n0.706742 0.333709 0.155995 O\n0.686896 0.998352 0.186409 O\n0.697026 0.397976 0.999703 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 2.4760595210987346,
"density_atomic": 0.07159862965544131,
"volume": 754.2043787690865,
"volume_molar": 8.41097209399221,
"formula_full": "Na6 Ca2 Al6 Si6 S2 O32",
"formula_reduced": "Na3CaAl3Si3SO16",
"formula_anonymous": "ABC3D3E3F16",
"energy": -397.44977577,
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"updated_at": "2021-11-28T01:36:34.824000Z",
"spacegroup": 1
},
{
"id": "mp-1234543",
"created_at": "2022-09-04T14:39:19.506896Z",
"structure_string": "Mg1 Cr2 Fe3 Ni1 P6 O24\n1.0\n8.600464 -0.047527 -0.033586\n4.290204 7.454127 -0.033576\n4.290177 2.465020 7.034748\nMg Cr Fe Ni P O\n1 2 3 1 6 24\ndirect\n0.244773 0.244781 0.244779 Mg\n0.995857 0.995899 0.995881 Cr\n0.504918 0.504905 0.504898 Cr\n0.126942 0.126960 0.126960 Fe\n0.367899 0.367900 0.367897 Fe\n0.649706 0.649699 0.649692 Fe\n0.854410 0.854419 0.854431 Ni\n0.043472 0.748735 0.458742 P\n0.458734 0.043472 0.748737 P\n0.748739 0.458735 0.043473 P\n0.250233 0.552555 0.948838 P\n0.552553 0.948836 0.250232 P\n0.948842 0.250226 0.552558 P\n0.117550 0.315867 0.488965 O\n0.315881 0.488962 0.117545 O\n0.053501 0.887834 0.249623 O\n0.488966 0.117549 0.315867 O\n0.999775 0.837183 0.594324 O\n0.254081 0.597235 0.443235 O\n0.249616 0.053498 0.887828 O\n0.443238 0.254077 0.597230 O\n0.186312 0.390655 0.998825 O\n0.597231 0.443238 0.254080 O\n0.099028 0.752215 0.935913 O\n0.390652 0.998828 0.186309 O\n0.594298 0.999787 0.837198 O\n0.887834 0.249619 0.053499 O\n0.409717 0.566367 0.749602 O\n0.837195 0.594306 0.999787 O\n0.566366 0.749598 0.409718 O\n0.752220 0.935900 0.099033 O\n0.749610 0.409718 0.566355 O\n0.998831 0.186304 0.390655 O\n0.518467 0.904562 0.652066 O\n0.935906 0.099028 0.752221 O\n0.652085 0.518470 0.904553 O\n0.904562 0.652077 0.518456 O\n",
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"formula_full": "Mg1 Cr2 Fe3 Ni1 P6 O24",
"formula_reduced": "MgCr2Fe3Ni(PO4)6",
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"energy": -289.74226465000004,
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},
{
"id": "mp-735783",
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}