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{
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{
"id": "mp-1232990",
"created_at": "2022-09-04T14:45:13.468395Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.029052 3.318053 -1.780177\n4.578368 -4.415687 -2.468214\n0.493659 -0.827690 -7.978234\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.437928 0.534826 0.519817 K\n0.191175 0.195139 0.041899 Li\n0.942915 0.551750 0.043742 Ni\n0.541119 0.908977 0.989895 Ni\n0.696196 0.698585 0.782828 H\n0.285585 0.324231 0.234983 H\n0.446927 0.508467 0.019729 H\n0.882441 0.917864 0.282904 Se\n0.113105 0.055234 0.713663 Se\n0.810038 0.764868 0.523944 O\n0.230701 0.200540 0.481571 O\n0.219534 0.875335 0.220834 O\n0.849745 0.218954 0.196763 O\n0.800752 0.132353 0.779733 O\n0.161118 0.779964 0.782946 O\n0.643443 0.651596 0.924313 O\n0.290944 0.405746 0.094384 O\n0.774873 0.747570 0.172488 O\n0.279225 0.125766 0.824563 O\n",
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"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
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},
{
"id": "mp-1238260",
"created_at": "2022-09-04T14:40:13.153270Z",
"structure_string": "Cs8 Mo8 H16 C16 S8 O56\n1.0\n16.836979 0.000000 0.000000\n0.000000 9.986275 0.000000\n0.000000 5.253153 12.006650\nCs Mo H C S O\n8 8 16 16 8 56\ndirect\n0.902705 0.031672 0.711886 Cs\n0.597295 0.031672 0.211886 Cs\n0.097295 0.968328 0.288114 Cs\n0.402705 0.968328 0.788114 Cs\n0.518203 0.522995 0.187602 Cs\n0.981797 0.522995 0.687602 Cs\n0.481797 0.477005 0.812398 Cs\n0.018203 0.477005 0.312398 Cs\n0.640742 0.766756 0.883613 Mo\n0.859258 0.766756 0.383613 Mo\n0.359258 0.233244 0.116387 Mo\n0.140742 0.233244 0.616387 Mo\n0.635259 0.130321 0.839217 Mo\n0.864741 0.130321 0.339217 Mo\n0.364741 0.869679 0.160783 Mo\n0.135259 0.869679 0.660783 Mo\n0.706785 0.569920 0.089214 H\n0.793215 0.569920 0.589214 H\n0.293215 0.430080 0.910786 H\n0.206785 0.430080 0.410786 H\n0.706371 0.487217 0.007207 H\n0.793629 0.487217 0.507207 H\n0.293629 0.512783 0.992793 H\n0.206371 0.512783 0.492793 H\n0.665140 0.425497 0.685925 H\n0.834860 0.425497 0.185925 H\n0.334860 0.574503 0.314075 H\n0.165140 0.574503 0.814075 H\n0.632710 0.340696 0.614412 H\n0.867290 0.340696 0.114412 H\n0.367290 0.659304 0.385588 H\n0.132710 0.659304 0.885588 H\n0.788376 0.689949 0.783346 C\n0.711624 0.689949 0.283346 C\n0.211624 0.310051 0.216654 C\n0.288376 0.310051 0.716654 C\n0.717724 0.620374 0.745770 C\n0.782276 0.620374 0.245770 C\n0.282276 0.379626 0.254230 C\n0.217724 0.379626 0.754230 C\n0.799740 0.247352 0.857805 C\n0.700260 0.247352 0.357805 C\n0.200260 0.752648 0.142195 C\n0.299740 0.752648 0.642195 C\n0.744562 0.296263 0.932664 C\n0.755438 0.296263 0.432664 C\n0.255438 0.703737 0.067336 C\n0.244562 0.703737 0.567336 C\n0.669033 0.905563 0.989927 S\n0.830967 0.905563 0.489927 S\n0.330967 0.094437 0.010073 S\n0.169033 0.094437 0.510073 S\n0.630844 0.995592 0.724008 S\n0.869156 0.995592 0.224008 S\n0.369156 0.004408 0.275992 S\n0.130844 0.004408 0.775992 S\n0.540735 0.717184 0.906461 O\n0.959265 0.717184 0.406461 O\n0.459265 0.282816 0.093539 O\n0.040735 0.282816 0.593539 O\n0.536192 0.151599 0.866041 O\n0.963808 0.151599 0.366041 O\n0.463808 0.848401 0.133959 O\n0.036192 0.848401 0.633959 O\n0.676057 0.561794 0.026162 O\n0.823943 0.561794 0.526162 O\n0.323943 0.438206 0.973838 O\n0.176057 0.438206 0.473838 O\n0.626758 0.346849 0.686756 O\n0.873242 0.346849 0.186756 O\n0.373242 0.653151 0.313244 O\n0.126758 0.653151 0.813244 O\n0.765614 0.757738 0.844508 O\n0.734386 0.757738 0.344508 O\n0.234386 0.242262 0.155492 O\n0.265614 0.242262 0.655492 O\n0.649151 0.640351 0.779557 O\n0.850849 0.640351 0.279557 O\n0.350849 0.359649 0.220443 O\n0.149151 0.359649 0.720443 O\n0.857337 0.679649 0.755311 O\n0.642663 0.679649 0.255311 O\n0.142663 0.320351 0.244689 O\n0.357337 0.320351 0.744689 O\n0.729222 0.545849 0.689086 O\n0.770778 0.545849 0.189086 O\n0.270778 0.454151 0.310914 O\n0.229222 0.454151 0.810914 O\n0.760308 0.183201 0.804482 O\n0.739692 0.183201 0.304482 O\n0.239692 0.816799 0.195518 O\n0.260308 0.816799 0.695518 O\n0.671830 0.252017 0.938048 O\n0.828170 0.252017 0.438048 O\n0.328170 0.747983 0.061952 O\n0.171830 0.747983 0.561952 O\n0.872052 0.270694 0.850616 O\n0.627948 0.270694 0.350616 O\n0.127948 0.729306 0.149384 O\n0.372052 0.729306 0.649384 O\n0.769698 0.376273 0.978522 O\n0.730302 0.376273 0.478522 O\n0.230302 0.623727 0.021478 O\n0.269698 0.623727 0.521478 O\n0.484012 0.323627 0.549662 O\n0.015988 0.323627 0.049662 O\n0.515988 0.676373 0.450338 O\n0.984012 0.676373 0.950338 O\n0.981721 0.764224 0.994868 O\n0.518279 0.764224 0.494868 O\n0.018279 0.235776 0.005132 O\n0.481721 0.235776 0.505132 O\n",
"nsites": 112,
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"elements": [
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"Mo",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cs-H-Mo-O-S",
"density": 2.6251913836048546,
"density_atomic": 0.05547898157378125,
"volume": 2018.7825519300802,
"volume_molar": 10.854814903174066,
"formula_full": "Cs8 Mo8 H16 C16 S8 O56",
"formula_reduced": "CsMoH2C2SO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -762.6933718399999,
"energy_per_atom": -6.809762248571428,
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"updated_at": "2021-11-28T01:34:48.070000Z",
"spacegroup": 14
},
{
"id": "mp-1180029",
"created_at": "2022-09-04T14:40:16.429812Z",
"structure_string": "Pb1 C6 S6 N12 Cl2 O8\n1.0\n11.666306 0.071737 -1.598830\n-4.284055 10.651287 -2.626788\n-0.321493 -0.124696 6.094045\nPb C S N Cl O\n1 6 6 12 2 8\ndirect\n0.000000 0.000000 0.000000 Pb\n0.640191 0.087817 0.047977 C\n0.359809 0.912183 0.952023 C\n0.727815 0.742409 0.595051 C\n0.272185 0.257591 0.404949 C\n0.056056 0.689115 0.814936 C\n0.943944 0.310885 0.185064 C\n0.739942 0.917896 0.032468 S\n0.260058 0.082104 0.967532 S\n0.897494 0.887493 0.464194 S\n0.102506 0.112507 0.535806 S\n0.002540 0.742624 0.018990 S\n0.997460 0.257376 0.981010 S\n0.577558 0.144797 0.096779 N\n0.422442 0.855203 0.903221 N\n0.722330 0.040465 0.002779 N\n0.277670 0.959535 0.997221 N\n0.771278 0.764424 0.424564 N\n0.228722 0.235576 0.575436 N\n0.682580 0.722703 0.749639 N\n0.317420 0.277297 0.250361 N\n0.086818 0.594651 0.690210 N\n0.913182 0.405349 0.309790 N\n0.105454 0.695389 0.625441 N\n0.894546 0.304611 0.374559 N\n0.645818 0.389007 0.766821 Cl\n0.354182 0.610993 0.233179 Cl\n0.582563 0.436065 0.599404 O\n0.417437 0.563935 0.400596 O\n0.605079 0.252336 0.663211 O\n0.394921 0.747664 0.336789 O\n0.781100 0.449357 0.817337 O\n0.218900 0.550643 0.182663 O\n0.607095 0.413366 0.980398 O\n0.392905 0.586634 0.019602 O\n",
"nsites": 35,
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"elements": [
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],
"chemical_system": "C-Cl-N-O-Pb-S",
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"density_atomic": 0.04672670602750061,
"volume": 749.0363215288713,
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"formula_full": "Pb1 C6 S6 N12 Cl2 O8",
"formula_reduced": "PbC6S6N12(ClO4)2",
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"energy": -210.64208769,
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"spacegroup": 2
},
{
"id": "mp-761258",
"created_at": "2022-09-04T14:45:09.050375Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.431422 0.000000 0.006209\n0.000000 6.089010 0.000000\n0.008487 0.000000 14.291270\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.997506 0.497957 0.666998 Li\n0.999551 0.001678 0.998554 Li\n0.999551 0.498322 0.998554 Li\n0.997277 0.000361 0.333778 Li\n0.997277 0.499639 0.333778 Li\n0.997506 0.002043 0.666998 Li\n0.502633 0.000488 0.500849 Li\n0.502633 0.499512 0.500849 Li\n0.502072 0.000312 0.166779 Li\n0.502072 0.499688 0.166779 Li\n0.501320 0.000528 0.832960 Li\n0.501320 0.499472 0.832960 Li\n0.218559 0.750000 0.159396 Mn\n0.218303 0.750000 0.493778 Mn\n0.280911 0.250000 0.326485 Mn\n0.719112 0.750000 0.006371 Mn\n0.218448 0.750000 0.823924 Fe\n0.281372 0.250000 0.659813 Fe\n0.280168 0.250000 0.990936 Fe\n0.720100 0.750000 0.341532 Fe\n0.723217 0.750000 0.671005 Co\n0.778767 0.250000 0.838704 Co\n0.779600 0.250000 0.506091 Co\n0.780829 0.250000 0.172172 Co\n0.094612 0.250000 0.806034 P\n0.091661 0.250000 0.137556 P\n0.090787 0.250000 0.473257 P\n0.409484 0.750000 0.305712 P\n0.406875 0.750000 0.641512 P\n0.404309 0.750000 0.971790 P\n0.597269 0.250000 0.360705 P\n0.594453 0.250000 0.028204 P\n0.596848 0.250000 0.694448 P\n0.907322 0.750000 0.858599 P\n0.903889 0.750000 0.194927 P\n0.902344 0.750000 0.528308 P\n0.041107 0.750000 0.237852 O\n0.039963 0.750000 0.569935 O\n0.046433 0.750000 0.898521 O\n0.096797 0.250000 0.580768 O\n0.097699 0.250000 0.913509 O\n0.095891 0.250000 0.245274 O\n0.162051 0.047867 0.092647 O\n0.162051 0.452133 0.092647 O\n0.160297 0.047652 0.427642 O\n0.160297 0.452348 0.427642 O\n0.165819 0.047029 0.761351 O\n0.165819 0.452971 0.761351 O\n0.336837 0.546993 0.596477 O\n0.336837 0.953007 0.596477 O\n0.339270 0.547492 0.261075 O\n0.339270 0.952508 0.261075 O\n0.332578 0.547351 0.928221 O\n0.332578 0.952649 0.928221 O\n0.405433 0.750000 0.413530 O\n0.404239 0.750000 0.079464 O\n0.399899 0.750000 0.749099 O\n0.459945 0.250000 0.403320 O\n0.455545 0.250000 0.067682 O\n0.457917 0.250000 0.734579 O\n0.547602 0.750000 0.264768 O\n0.541854 0.750000 0.929300 O\n0.546086 0.750000 0.601098 O\n0.599485 0.250000 0.253144 O\n0.600314 0.250000 0.920291 O\n0.600742 0.250000 0.586609 O\n0.664572 0.048557 0.074195 O\n0.668639 0.047941 0.405808 O\n0.666673 0.046580 0.740040 O\n0.666673 0.453420 0.740040 O\n0.664572 0.451443 0.074195 O\n0.668639 0.452059 0.405808 O\n0.837875 0.545531 0.903279 O\n0.837875 0.954469 0.903279 O\n0.832754 0.545435 0.238587 O\n0.830882 0.546219 0.572958 O\n0.832754 0.954565 0.238587 O\n0.830882 0.953781 0.572958 O\n0.901875 0.750000 0.750668 O\n0.901028 0.750000 0.420801 O\n0.903852 0.750000 0.087220 O\n0.955784 0.250000 0.765439 O\n0.952520 0.250000 0.097707 O\n0.951540 0.250000 0.433769 O\n",
"nsites": 84,
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"elements": [
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],
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"density": 3.4790134323231525,
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"volume": 907.7387455106219,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.83076122,
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"updated_at": "2021-11-28T01:36:58.908000Z",
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{
"id": "mp-720394",
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"structure_string": "Ca10 Ta2 Ti6 Al2 Si10 O50\n1.0\n5.490079 0.000000 0.000000\n1.740205 6.920882 0.000000\n1.881386 2.021485 25.035479\nCa Ta Ti Al Si O\n10 2 6 2 10 50\ndirect\n0.845499 0.888615 0.666358 Ca\n0.246969 0.688750 0.467799 Ca\n0.641589 0.512311 0.266962 Ca\n0.039732 0.313723 0.065265 Ca\n0.753031 0.311250 0.532201 Ca\n0.438610 0.117789 0.865682 Ca\n0.154501 0.111385 0.333642 Ca\n0.561390 0.882211 0.134318 Ca\n0.960268 0.686277 0.934735 Ca\n0.358411 0.487689 0.733038 Ca\n0.297726 0.101441 0.599605 Ta\n0.702274 0.898559 0.400395 Ta\n0.102515 0.698260 0.200774 Ti\n0.100349 0.200279 0.199019 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.897485 0.301740 0.799226 Ti\n0.899651 0.799721 0.800981 Ti\n0.300595 0.599368 0.600628 Al\n0.699405 0.400632 0.399372 Al\n0.847694 0.421468 0.663499 Si\n0.247575 0.223636 0.462148 Si\n0.652875 0.015601 0.262870 Si\n0.752425 0.776364 0.537852 Si\n0.053359 0.812466 0.064201 Si\n0.152306 0.578532 0.336501 Si\n0.452897 0.612654 0.864140 Si\n0.547103 0.387346 0.135860 Si\n0.946641 0.187534 0.935799 Si\n0.347125 0.984399 0.737130 Si\n0.026309 0.636028 0.551631 O\n0.941540 0.240206 0.623314 O\n0.203788 0.858191 0.612850 O\n0.426793 0.438324 0.350642 O\n0.196326 0.125137 0.523394 O\n0.064136 0.546955 0.661693 O\n0.341526 0.040291 0.423136 O\n0.535365 0.652710 0.538605 O\n0.403504 0.079496 0.676089 O\n0.602208 0.658010 0.412979 O\n0.821446 0.241078 0.149719 O\n0.397792 0.341990 0.587021 O\n0.596496 0.920504 0.323911 O\n0.464635 0.347290 0.461395 O\n0.741718 0.838172 0.223033 O\n0.658474 0.959709 0.576864 O\n0.935864 0.453045 0.338307 O\n0.803674 0.874863 0.476606 O\n0.002582 0.463100 0.213560 O\n0.221442 0.043037 0.950077 O\n0.573207 0.561676 0.649358 O\n0.796212 0.141809 0.387150 O\n0.000866 0.716822 0.124822 O\n0.863198 0.146298 0.262555 O\n0.141740 0.637231 0.023188 O\n0.058460 0.759794 0.376686 O\n0.337413 0.254993 0.136976 O\n0.200335 0.677939 0.275680 O\n0.404802 0.263238 0.014085 O\n0.620745 0.838586 0.750780 O\n0.973691 0.363972 0.448369 O\n0.197630 0.936121 0.186541 O\n0.398909 0.515604 0.924617 O\n0.262390 0.945627 0.062606 O\n0.540529 0.438181 0.823017 O\n0.459471 0.561819 0.176983 O\n0.737610 0.054373 0.937394 O\n0.601091 0.484396 0.075383 O\n0.802370 0.063879 0.813459 O\n0.379255 0.161414 0.249220 O\n0.595198 0.736762 0.985915 O\n0.799665 0.322061 0.724320 O\n0.662587 0.745007 0.863024 O\n0.858260 0.362769 0.976812 O\n0.136802 0.853702 0.737445 O\n0.999134 0.283178 0.875178 O\n0.778558 0.956963 0.049923 O\n0.997418 0.536900 0.786440 O\n0.258282 0.161828 0.776967 O\n0.178554 0.758922 0.850281 O\n",
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"formula_full": "Ca10 Ta2 Ti6 Al2 Si10 O50",
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"structure_string": "H48 Pt1 W6 C8 N24 O24\n1.0\n8.346495 -6.558958 0.000000\n8.346495 6.558958 0.000000\n3.192245 0.000000 10.123907\nH Pt W C N O\n48 1 6 8 24 24\ndirect\n0.862740 0.042277 0.721465 H\n0.854788 0.171128 0.350427 H\n0.885387 0.209687 0.493111 H\n0.957723 0.278535 0.137260 H\n0.649573 0.145212 0.828872 H\n0.478452 0.006914 0.361961 H\n0.506889 0.114613 0.790313 H\n0.923170 0.552426 0.678755 H\n0.993086 0.638039 0.521548 H\n0.953737 0.598270 0.865032 H\n0.580416 0.273072 0.381234 H\n0.761503 0.466026 0.529327 H\n0.790313 0.506889 0.114613 H\n0.321245 0.076830 0.447574 H\n0.401731 0.134968 0.046263 H\n0.470673 0.238497 0.533974 H\n0.618766 0.419584 0.726928 H\n0.828872 0.649573 0.145212 H\n0.278535 0.137260 0.957723 H\n0.726928 0.618766 0.419584 H\n0.447574 0.321245 0.076830 H\n0.134968 0.046263 0.401730 H\n0.638039 0.521548 0.993086 H\n0.533974 0.470673 0.238497 H\n0.466026 0.529327 0.761503 H\n0.361961 0.478452 0.006914 H\n0.865032 0.953737 0.598270 H\n0.552426 0.678755 0.923170 H\n0.273072 0.381234 0.580416 H\n0.721465 0.862740 0.042277 H\n0.171128 0.350427 0.854788 H\n0.381234 0.580416 0.273072 H\n0.529327 0.761503 0.466026 H\n0.598270 0.865032 0.953737 H\n0.678755 0.923170 0.552426 H\n0.209687 0.493111 0.885387 H\n0.238497 0.533974 0.470673 H\n0.419584 0.726928 0.618766 H\n0.046263 0.401730 0.134968 H\n0.006914 0.361961 0.478452 H\n0.076830 0.447574 0.321245 H\n0.493111 0.885387 0.209687 H\n0.521548 0.993086 0.638039 H\n0.350427 0.854788 0.171128 H\n0.042277 0.721465 0.862740 H\n0.114613 0.790313 0.506889 H\n0.145212 0.828872 0.649573 H\n0.137260 0.957723 0.278535 H\n0.000000 0.000000 0.000000 Pt\n0.896567 0.287098 0.819956 W\n0.712902 0.180044 0.103433 W\n0.180044 0.103433 0.712902 W\n0.819956 0.896567 0.287098 W\n0.287098 0.819956 0.896567 W\n0.103433 0.712902 0.180044 W\n0.968638 0.312990 0.318764 C\n0.681236 0.031362 0.687010 C\n0.687010 0.681236 0.031362 C\n0.585003 0.585003 0.585003 C\n0.414997 0.414997 0.414997 C\n0.312990 0.318764 0.968638 C\n0.318764 0.968638 0.312990 C\n0.031362 0.687010 0.681236 C\n0.812994 0.011820 0.664812 N\n0.898396 0.223467 0.393032 N\n0.988180 0.335188 0.187006 N\n0.606968 0.101604 0.776533 N\n0.981546 0.616323 0.621594 N\n0.378406 0.018454 0.383677 N\n0.497908 0.301313 0.447375 N\n0.776533 0.606968 0.101604 N\n0.698687 0.552625 0.502092 N\n0.335188 0.187006 0.988180 N\n0.552625 0.502092 0.698687 N\n0.383677 0.378406 0.018454 N\n0.616323 0.621594 0.981546 N\n0.447375 0.497908 0.301313 N\n0.664812 0.812994 0.011820 N\n0.301313 0.447375 0.497908 N\n0.223467 0.393032 0.898396 N\n0.502092 0.698687 0.552625 N\n0.621594 0.981546 0.616323 N\n0.018454 0.383677 0.378406 N\n0.393032 0.898396 0.223467 N\n0.011820 0.664812 0.812994 N\n0.101604 0.776533 0.606968 N\n0.187006 0.988180 0.335188 N\n0.977916 0.080887 0.809724 O\n0.919113 0.190276 0.022084 O\n0.766927 0.091315 0.275081 O\n0.854100 0.325396 0.657982 O\n0.724919 0.233073 0.908685 O\n0.870526 0.445702 0.862932 O\n0.554298 0.137068 0.129474 O\n0.674604 0.342018 0.145900 O\n0.342018 0.145900 0.674604 O\n0.908685 0.724919 0.233073 O\n0.190276 0.022084 0.919113 O\n0.137068 0.129474 0.554298 O\n0.862932 0.870526 0.445702 O\n0.809724 0.977916 0.080887 O\n0.091315 0.275081 0.766927 O\n0.657982 0.854100 0.325396 O\n0.325396 0.657982 0.854100 O\n0.445702 0.862932 0.870526 O\n0.129474 0.554298 0.137068 O\n0.275081 0.766927 0.091315 O\n0.145900 0.674604 0.342018 O\n0.233073 0.908685 0.724919 O\n0.080887 0.809724 0.977916 O\n0.022084 0.919113 0.190276 O\n",
"nsites": 111,
"nelements": 6,
"elements": [
"H",
"Pt",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-W",
"density": 3.239930555173032,
"density_atomic": 0.10013959915529538,
"volume": 1108.45260952026,
"volume_molar": 6.0137456219102,
"formula_full": "H48 Pt1 W6 C8 N24 O24",
"formula_reduced": "H48PtW6C8(NO)24",
"formula_anonymous": "AB6C8D24E24F48",
"energy": -730.92379319,
"energy_per_atom": -6.584899037747747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -687.80779319,
"band_gap": 2.9777,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.009000Z",
"spacegroup": 148
},
{
"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,
"nelements": 6,
"elements": [
"Na",
"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,
"energy_per_atom": -6.987414816375001,
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"formation_energy": null,
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"energy_uncorrected": -532.68718531,
"band_gap": 1.1580000000000004,
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"is_magnetic": true,
"total_magnetization": 6.0002358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.342000Z",
"spacegroup": 2
}
]
}