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{
"id": "mp-30295",
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"structure_string": "W12 C2 Cl36\n1.0\n4.704206 -8.147923 0.000000\n4.704206 8.147923 0.000000\n0.000000 0.000000 18.336701\nW C Cl\n12 2 36\ndirect\n0.510665 0.153273 0.830279 W\n0.846727 0.357391 0.830279 W\n0.642609 0.489335 0.830279 W\n0.489335 0.642609 0.169721 W\n0.642609 0.489335 0.669721 W\n0.510665 0.153273 0.669721 W\n0.846727 0.357391 0.669721 W\n0.153273 0.510665 0.330279 W\n0.357391 0.846727 0.330279 W\n0.357391 0.846727 0.169721 W\n0.153273 0.510665 0.169721 W\n0.489335 0.642609 0.330279 W\n0.666667 0.333333 0.750000 C\n0.333333 0.666667 0.250000 C\n0.696002 0.142037 0.916823 Cl\n0.857963 0.553964 0.916823 Cl\n0.446036 0.303998 0.916823 Cl\n0.303998 0.446036 0.083177 Cl\n0.446036 0.303998 0.583177 Cl\n0.696002 0.142037 0.583177 Cl\n0.857963 0.553964 0.583177 Cl\n0.142037 0.696002 0.416823 Cl\n0.553964 0.857963 0.416823 Cl\n0.553964 0.857963 0.083177 Cl\n0.473668 0.428526 0.250000 Cl\n0.954859 0.526332 0.250000 Cl\n0.571474 0.045141 0.250000 Cl\n0.045141 0.571474 0.750000 Cl\n0.526332 0.954859 0.750000 Cl\n0.428526 0.473668 0.750000 Cl\n0.714451 0.825780 0.250000 Cl\n0.111329 0.285549 0.250000 Cl\n0.174220 0.888671 0.250000 Cl\n0.888671 0.174220 0.750000 Cl\n0.285549 0.111329 0.750000 Cl\n0.825780 0.714451 0.750000 Cl\n0.696806 0.611513 0.392064 Cl\n0.914707 0.303194 0.107936 Cl\n0.388487 0.085293 0.107936 Cl\n0.388487 0.085293 0.392064 Cl\n0.914707 0.303194 0.392064 Cl\n0.085293 0.388487 0.607936 Cl\n0.303194 0.914707 0.607936 Cl\n0.611513 0.696806 0.607936 Cl\n0.696806 0.611513 0.107936 Cl\n0.611513 0.696806 0.892064 Cl\n0.085293 0.388487 0.892064 Cl\n0.303194 0.914707 0.892064 Cl\n0.303998 0.446036 0.416823 Cl\n0.142037 0.696002 0.083177 Cl\n",
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"formula_full": "W12 C2 Cl36",
"formula_reduced": "W6CCl18",
"formula_anonymous": "AB6C18",
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"spacegroup": 190
},
{
"id": "mp-1229029",
"created_at": "2022-09-04T14:45:37.037061Z",
"structure_string": "Al3 Ni9 C1\n1.0\n3.695170 0.000000 0.000000\n0.000000 3.695170 0.000000\n0.000000 0.000000 10.543269\nAl Ni C\n3 9 1\ndirect\n0.000000 0.000000 0.813990 Al\n0.000000 0.000000 0.186010 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.823679 Ni\n0.500000 0.500000 0.176321 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.340181 Ni\n0.500000 0.000000 0.659819 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.340181 Ni\n0.000000 0.500000 0.659819 Ni\n0.500000 0.500000 0.000000 C\n",
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"formula_full": "Al3 Ni9 C1",
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"spacegroup": 123
},
{
"id": "mp-1221858",
"created_at": "2022-09-04T14:45:37.040786Z",
"structure_string": "Mn2 Nb8 Fe2 O24\n1.0\n5.135747 0.000000 0.000000\n0.000000 5.878419 0.000000\n0.000000 0.000000 14.557315\nMn Nb Fe O\n2 8 2 24\ndirect\n0.500000 0.077944 0.000000 Mn\n0.000000 0.922056 0.500000 Mn\n0.005213 0.430335 0.661967 Nb\n0.505213 0.569665 0.838033 Nb\n0.494787 0.569665 0.161967 Nb\n0.994787 0.430335 0.338033 Nb\n0.493408 0.069338 0.337760 Nb\n0.993408 0.930662 0.162240 Nb\n0.006592 0.930662 0.837760 Nb\n0.506592 0.069338 0.662240 Nb\n0.000000 0.421016 0.000000 Fe\n0.500000 0.578984 0.500000 Fe\n0.156196 0.629595 0.581242 O\n0.656196 0.370405 0.918758 O\n0.343804 0.370405 0.081242 O\n0.843804 0.629595 0.418758 O\n0.347571 0.867546 0.419761 O\n0.847571 0.132454 0.080239 O\n0.152429 0.132454 0.919761 O\n0.652429 0.867546 0.580239 O\n0.165459 0.623190 0.245449 O\n0.665459 0.376810 0.254551 O\n0.334541 0.376810 0.745449 O\n0.834541 0.623190 0.754551 O\n0.334801 0.876688 0.755367 O\n0.834801 0.123312 0.744633 O\n0.165199 0.123312 0.255367 O\n0.665199 0.876688 0.244633 O\n0.183354 0.648059 0.902382 O\n0.683354 0.351941 0.597618 O\n0.316646 0.351941 0.402382 O\n0.816646 0.648059 0.097618 O\n0.314668 0.852818 0.099345 O\n0.814668 0.147182 0.400655 O\n0.185332 0.147182 0.599345 O\n0.685332 0.852818 0.900655 O\n",
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"formula_full": "Mn2 Nb8 Fe2 O24",
"formula_reduced": "MnNb4FeO12",
"formula_anonymous": "ABC4D12",
"energy": -335.80900063,
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"spacegroup": 18
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{
"id": "mp-1387459",
"created_at": "2022-09-04T14:45:37.048811Z",
"structure_string": "Ti4 Zn1 S8\n1.0\n6.047025 -3.518448 0.000000\n6.047025 3.518448 0.000000\n3.999824 0.000000 5.739982\nTi Zn S\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.747802 0.256861 0.747802 S\n0.747802 0.747802 0.256861 S\n0.256861 0.747802 0.747802 S\n0.745977 0.745977 0.745977 S\n0.254023 0.254023 0.254023 S\n0.252198 0.252198 0.743139 S\n0.743139 0.252198 0.252198 S\n0.252198 0.743139 0.252198 S\n",
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"density": 3.4903501466639018,
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"volume": 244.24935589630738,
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"formula_full": "Ti4 Zn1 S8",
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"formula_anonymous": "AB4C8",
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{
"id": "mp-867296",
"created_at": "2022-09-04T14:45:37.050769Z",
"structure_string": "Re4 P4 O20\n1.0\n6.215729 6.250502 0.000000\n-6.215729 6.250502 0.000000\n0.000000 0.056352 5.257750\nRe P O\n4 4 20\ndirect\n0.046068 0.247730 0.738159 Re\n0.752270 0.953932 0.761841 Re\n0.953932 0.752270 0.261841 Re\n0.247730 0.046068 0.238159 Re\n0.163940 0.603674 0.780002 P\n0.396326 0.836060 0.719998 P\n0.836060 0.396326 0.219998 P\n0.603674 0.163940 0.280002 P\n0.307525 0.933179 0.907545 O\n0.066821 0.692475 0.592455 O\n0.692475 0.066821 0.092455 O\n0.933179 0.307525 0.407545 O\n0.662847 0.337153 0.250000 O\n0.337153 0.662847 0.750000 O\n0.564981 0.822400 0.787952 O\n0.177600 0.435019 0.712048 O\n0.435019 0.177600 0.212048 O\n0.822400 0.564981 0.287952 O\n0.886358 0.373790 0.941399 O\n0.626210 0.113642 0.558601 O\n0.113642 0.626210 0.058601 O\n0.373790 0.886358 0.441399 O\n0.915466 0.084534 0.750000 O\n0.084534 0.915466 0.250000 O\n0.182514 0.146745 0.524396 O\n0.853255 0.817486 0.975604 O\n0.817486 0.853255 0.475604 O\n0.146745 0.182514 0.024396 O\n",
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"formula_full": "Re4 P4 O20",
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{
"id": "mp-683598",
"created_at": "2022-09-04T14:45:37.054155Z",
"structure_string": "P4 W4 C20 Br12 O20\n1.0\n13.769775 0.000000 0.000000\n0.000000 6.965980 0.000000\n0.000000 0.602596 13.499260\nP W C Br O\n4 4 20 12 20\ndirect\n0.366938 0.687586 0.334994 P\n0.866938 0.312414 0.165006 P\n0.633062 0.312414 0.665006 P\n0.133062 0.687586 0.834994 P\n0.804628 0.288057 0.605422 W\n0.195372 0.711943 0.394578 W\n0.304628 0.711943 0.894578 W\n0.695372 0.288057 0.105422 W\n0.554987 0.261674 0.055048 C\n0.445013 0.738326 0.944952 C\n0.238766 0.573531 0.527843 C\n0.738766 0.426469 0.972157 C\n0.342476 0.844816 0.758156 C\n0.657524 0.155184 0.241844 C\n0.157524 0.844816 0.258156 C\n0.054987 0.738326 0.444952 C\n0.338398 0.447911 0.835142 C\n0.761234 0.426469 0.472157 C\n0.234479 0.974065 0.452456 C\n0.261234 0.573531 0.027843 C\n0.838398 0.552089 0.664858 C\n0.265521 0.974065 0.952456 C\n0.945013 0.261674 0.555048 C\n0.734479 0.025935 0.047544 C\n0.661602 0.552089 0.164858 C\n0.842476 0.155184 0.741844 C\n0.765521 0.025935 0.547544 C\n0.161602 0.447911 0.335142 C\n0.017935 0.763015 0.942209 Br\n0.982065 0.236985 0.057791 Br\n0.581754 0.600323 0.711784 Br\n0.517935 0.236985 0.557791 Br\n0.918246 0.600323 0.211784 Br\n0.418246 0.399677 0.288216 Br\n0.906826 0.120849 0.297035 Br\n0.593174 0.120849 0.797035 Br\n0.406826 0.879151 0.202965 Br\n0.081754 0.399677 0.788216 Br\n0.482065 0.763015 0.442209 Br\n0.093174 0.879151 0.702965 Br\n0.975241 0.754173 0.472595 O\n0.524759 0.754173 0.972595 O\n0.361793 0.912875 0.680666 O\n0.861793 0.087125 0.819334 O\n0.258324 0.118133 0.485197 O\n0.643782 0.697919 0.199026 O\n0.763884 0.500679 0.897847 O\n0.263884 0.499321 0.602153 O\n0.024759 0.245827 0.527405 O\n0.138207 0.912875 0.180666 O\n0.736116 0.500679 0.397847 O\n0.741676 0.881867 0.514803 O\n0.143782 0.302081 0.300974 O\n0.475241 0.245827 0.027405 O\n0.856218 0.697919 0.699026 O\n0.758324 0.881867 0.014803 O\n0.356218 0.302081 0.800974 O\n0.236116 0.499321 0.102153 O\n0.638207 0.087125 0.319334 O\n0.241676 0.118133 0.985197 O\n",
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"spacegroup": 14
},
{
"id": "mp-1371750",
"created_at": "2022-09-04T14:45:37.066440Z",
"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n-5.832730 0.000000 0.000000\n1.272348 8.482762 0.000000\n-0.045991 -4.287901 -8.996997\nCa Al H C O\n4 2 22 1 20\ndirect\n0.521733 0.882745 0.193294 Ca\n0.483854 0.117852 0.804947 Ca\n0.018085 0.383418 0.687745 Ca\n0.980534 0.621985 0.304668 Ca\n0.001079 0.002323 0.998320 Al\n0.494295 0.496578 0.493224 Al\n0.181769 0.744636 0.007550 H\n0.835867 0.276083 0.972968 H\n0.319122 0.216129 0.038197 H\n0.692907 0.782690 0.965872 H\n0.344279 0.766019 0.481724 H\n0.663071 0.239236 0.500123 H\n0.807652 0.700748 0.547923 H\n0.169800 0.277325 0.466955 H\n0.990582 0.008176 0.742672 H\n0.019368 0.990034 0.259464 H\n0.506895 0.496719 0.748545 H\n0.482680 0.520382 0.227912 H\n0.690901 0.208654 0.261394 H\n0.434254 0.142356 0.309137 H\n0.293817 0.789611 0.730140 H\n0.560148 0.857329 0.689616 H\n0.060636 0.368657 0.189677 H\n0.863251 0.471792 0.077137 H\n0.491828 0.498066 0.001393 H\n0.227339 0.499826 0.962744 H\n0.979331 0.007313 0.479152 H\n0.242836 0.002829 0.523818 H\n0.883524 0.669086 0.800399 C\n0.149016 0.791252 0.075463 O\n0.846840 0.212739 0.914075 O\n0.304790 0.108404 0.024915 O\n0.695980 0.889112 0.980053 O\n0.343746 0.709406 0.415989 O\n0.640812 0.284756 0.570827 O\n0.797779 0.605738 0.517187 O\n0.187675 0.389357 0.473915 O\n0.074825 0.074379 0.795253 O\n0.928169 0.934764 0.200007 O\n0.425099 0.429248 0.696497 O\n0.571176 0.570140 0.292162 O\n0.583020 0.102035 0.310683 O\n0.402971 0.897342 0.685380 O\n0.903022 0.397047 0.186476 O\n0.343062 0.450638 0.049778 O\n0.129876 0.066528 0.440012 O\n0.756899 0.589049 0.914549 O\n0.079658 0.610962 0.801202 O\n0.816097 0.803607 0.685908 O\n",
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{
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