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{
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{
"id": "mp-3925",
"created_at": "2022-09-04T14:42:46.550253Z",
"structure_string": "Co4 Cu2 S8\n1.0\n0.000000 4.737530 4.737530\n4.737530 0.000000 4.737530\n4.737530 4.737530 0.000000\nCo Cu S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n0.887911 0.336267 0.887911 S\n0.362089 0.362089 0.913733 S\n0.362089 0.362089 0.362089 S\n0.913733 0.362089 0.362089 S\n0.887911 0.887911 0.887911 S\n0.336267 0.887911 0.887911 S\n0.362089 0.913733 0.362089 S\n0.887911 0.887911 0.336267 S\n",
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"formula_full": "Co4 Cu2 S8",
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"spacegroup": 227
},
{
"id": "mp-1223700",
"created_at": "2022-09-04T14:42:46.556186Z",
"structure_string": "Mg1 Al8 Fe3 Si8 H16 O40\n1.0\n10.212879 6.938491 0.000000\n-10.212879 6.938491 0.000000\n0.000000 0.004905 5.177627\nMg Al Fe Si H O\n1 8 3 8 16 40\ndirect\n0.124086 0.875914 0.000000 Mg\n0.461381 0.538619 0.500000 Al\n0.962325 0.037675 0.000000 Al\n0.538655 0.461345 0.000000 Al\n0.039312 0.960688 0.500000 Al\n0.440869 0.942188 0.000845 Al\n0.557340 0.057323 0.500247 Al\n0.942677 0.442660 0.499753 Al\n0.057812 0.559131 0.999155 Al\n0.374684 0.625316 0.000000 Fe\n0.874862 0.125138 0.500000 Fe\n0.625340 0.374660 0.500000 Fe\n0.572828 0.814353 0.334244 Si\n0.685754 0.926912 0.834329 Si\n0.814769 0.573946 0.833658 Si\n0.927935 0.686313 0.332963 Si\n0.426054 0.185231 0.166342 Si\n0.313687 0.072065 0.667037 Si\n0.185647 0.427172 0.665756 Si\n0.073088 0.314246 0.165671 Si\n0.597947 0.676746 0.837006 H\n0.823289 0.901979 0.337635 H\n0.676764 0.598059 0.336212 H\n0.902040 0.823137 0.834745 H\n0.401941 0.323236 0.663788 H\n0.176863 0.097960 0.165255 H\n0.323254 0.402053 0.162994 H\n0.098021 0.176711 0.662365 H\n0.209510 0.614588 0.310781 H\n0.885618 0.290359 0.811744 H\n0.614278 0.209502 0.811214 H\n0.288159 0.885396 0.306536 H\n0.790498 0.385722 0.188786 H\n0.114604 0.711841 0.693464 H\n0.385412 0.790490 0.689219 H\n0.709641 0.114382 0.188256 H\n0.409236 0.792538 0.868182 O\n0.707526 0.090124 0.366996 O\n0.792532 0.409784 0.367551 O\n0.089105 0.710150 0.871318 O\n0.590216 0.207468 0.632449 O\n0.289850 0.910895 0.128682 O\n0.207462 0.590764 0.131818 O\n0.909876 0.292474 0.633004 O\n0.503781 0.905323 0.318827 O\n0.594570 0.995589 0.819044 O\n0.905859 0.505134 0.818278 O\n0.995525 0.594231 0.318806 O\n0.494866 0.094141 0.181722 O\n0.405769 0.004475 0.681194 O\n0.094677 0.496219 0.681173 O\n0.004411 0.405430 0.180956 O\n0.534451 0.601322 0.823499 O\n0.899305 0.964668 0.323652 O\n0.601400 0.534437 0.323419 O\n0.967454 0.897264 0.823455 O\n0.465563 0.398600 0.676581 O\n0.102736 0.032546 0.176545 O\n0.398678 0.465549 0.176501 O\n0.035332 0.100695 0.676348 O\n0.657374 0.833342 0.076175 O\n0.666470 0.842682 0.575745 O\n0.835212 0.659523 0.576354 O\n0.842322 0.666689 0.076711 O\n0.340477 0.164788 0.423646 O\n0.333311 0.157678 0.923289 O\n0.166658 0.342626 0.923825 O\n0.157318 0.333530 0.424255 O\n0.480657 0.681611 0.349653 O\n0.819073 0.018243 0.849174 O\n0.681995 0.481462 0.848490 O\n0.022100 0.818776 0.340626 O\n0.518538 0.318005 0.151510 O\n0.181224 0.977900 0.659374 O\n0.318389 0.519343 0.650347 O\n0.981757 0.180927 0.150826 O\n",
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"elements": [
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"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-Mg-O-Si",
"density": 2.9157654659551446,
"density_atomic": 0.10357134603653703,
"volume": 733.7936882001065,
"volume_molar": 5.814485367290253,
"formula_full": "Mg1 Al8 Fe3 Si8 H16 O40",
"formula_reduced": "MgAl8Fe3Si8(H2O5)8",
"formula_anonymous": "AB3C8D8E16F40",
"energy": -546.26832814,
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"updated_at": "2021-11-28T01:35:50.496000Z",
"spacegroup": 5
},
{
"id": "mp-1022596",
"created_at": "2022-09-04T14:42:46.565117Z",
"structure_string": "Mg12 Zn2 W2\n1.0\n4.841118 0.000000 0.000000\n0.000000 6.121076 0.000000\n0.000000 0.000000 10.560805\nMg Zn W\n12 2 2\ndirect\n0.000000 0.763595 0.590562 Mg\n0.000000 0.236405 0.590562 Mg\n0.000000 0.000000 0.334372 Mg\n0.500000 0.743674 0.416553 Mg\n0.500000 0.256326 0.416553 Mg\n0.500000 0.000000 0.166299 Mg\n0.000000 0.263595 0.090562 Mg\n0.000000 0.736405 0.090562 Mg\n0.000000 0.500000 0.834372 Mg\n0.500000 0.243674 0.916553 Mg\n0.500000 0.756326 0.916553 Mg\n0.500000 0.500000 0.666299 Mg\n0.000000 0.000000 0.815155 Zn\n0.000000 0.500000 0.315155 Zn\n0.500000 0.000000 0.669943 W\n0.500000 0.500000 0.169943 W\n",
"nsites": 16,
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"elements": [
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"Zn",
"W"
],
"chemical_system": "Mg-W-Zn",
"density": 4.192688285335147,
"density_atomic": 0.05112690682282137,
"volume": 312.9467631485605,
"volume_molar": 11.778809112918825,
"formula_full": "Mg12 Zn2 W2",
"formula_reduced": "Mg6ZnW",
"formula_anonymous": "ABC6",
"energy": -43.45681166,
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"updated_at": "2021-11-28T01:35:48.559000Z",
"spacegroup": 38
},
{
"id": "mp-774925",
"created_at": "2022-09-04T14:42:46.566953Z",
"structure_string": "Rb3 Li3 Mn9 O12\n1.0\n6.296757 0.000000 0.000000\n-1.578307 7.963958 0.000000\n-1.490085 -1.266796 7.881904\nRb Li Mn O\n3 3 9 12\ndirect\n0.003630 0.330240 0.333844 Rb\n0.000453 0.991707 0.000832 Rb\n0.993959 0.670239 0.672822 Rb\n0.438137 0.148522 0.329720 Li\n0.559098 0.848978 0.669483 Li\n0.816250 0.581171 0.027180 Li\n0.553864 0.189754 0.006589 Mn\n0.795417 0.233979 0.687734 Mn\n0.197121 0.085302 0.636545 Mn\n0.175196 0.424808 0.974068 Mn\n0.454136 0.491729 0.672577 Mn\n0.556234 0.513235 0.329485 Mn\n0.800302 0.911142 0.361551 Mn\n0.188546 0.757532 0.308629 Mn\n0.461203 0.813591 0.995104 Mn\n0.829315 0.329894 0.946438 O\n0.616157 0.022554 0.188341 O\n0.613579 0.349890 0.518268 O\n0.633521 0.683241 0.859158 O\n0.161264 0.007602 0.378656 O\n0.164625 0.338408 0.714903 O\n0.834744 0.662164 0.282360 O\n0.837564 0.990744 0.620572 O\n0.366778 0.314232 0.143080 O\n0.384048 0.648535 0.478743 O\n0.389030 0.983488 0.812451 O\n0.175831 0.677323 0.050868 O\n",
"nsites": 27,
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"elements": [
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"Li",
"Mn",
"O"
],
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"density": 4.048523063512261,
"density_atomic": 0.0683103842981348,
"volume": 395.2546933737164,
"volume_molar": 8.815849627952442,
"formula_full": "Rb3 Li3 Mn9 O12",
"formula_reduced": "RbLiMn3O4",
"formula_anonymous": "ABC3D4",
"energy": -200.99074397,
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"spacegroup": 1
},
{
"id": "mp-1199096",
"created_at": "2022-09-04T14:42:46.960294Z",
"structure_string": "Ca12 Al16 Co4 O40\n1.0\n5.177897 0.000000 0.000000\n0.000000 10.787381 0.000000\n0.000000 0.000000 16.942460\nCa Al Co O\n12 16 4 40\ndirect\n0.295142 0.343955 0.607069 Ca\n0.704858 0.843955 0.392931 Ca\n0.295142 0.843955 0.892931 Ca\n0.704858 0.343955 0.107069 Ca\n0.299247 0.991467 0.610165 Ca\n0.700753 0.491467 0.389835 Ca\n0.299247 0.491467 0.889835 Ca\n0.700753 0.991467 0.110165 Ca\n0.721794 0.182288 0.290913 Ca\n0.278206 0.682288 0.709087 Ca\n0.721794 0.682288 0.209087 Ca\n0.278206 0.182288 0.790913 Ca\n0.634407 0.168874 0.470115 Al\n0.365593 0.668874 0.529885 Al\n0.634407 0.668874 0.029885 Al\n0.365593 0.168874 0.970115 Al\n0.744293 0.172270 0.664024 Al\n0.255707 0.672270 0.335976 Al\n0.744293 0.672270 0.835976 Al\n0.255707 0.172270 0.164024 Al\n0.194538 0.424126 0.248159 Al\n0.805462 0.924126 0.751841 Al\n0.194538 0.924126 0.251841 Al\n0.805462 0.424126 0.748159 Al\n0.132403 0.022532 0.423784 Al\n0.867597 0.522532 0.576216 Al\n0.132403 0.522532 0.076216 Al\n0.867597 0.022532 0.923784 Al\n0.140414 0.320898 0.421116 Co\n0.859586 0.820898 0.578884 Co\n0.140414 0.820898 0.078884 Co\n0.859586 0.320898 0.921116 Co\n0.080871 0.671689 0.833751 O\n0.919129 0.171689 0.166249 O\n0.080871 0.171689 0.666249 O\n0.919129 0.671689 0.333751 O\n0.426196 0.170497 0.071869 O\n0.573804 0.670497 0.928131 O\n0.426196 0.670497 0.428131 O\n0.573804 0.170497 0.571869 O\n0.965189 0.661771 0.056011 O\n0.034811 0.161771 0.943989 O\n0.965189 0.161771 0.443989 O\n0.034811 0.661771 0.556011 O\n0.400414 0.304282 0.210915 O\n0.599586 0.804282 0.789085 O\n0.400414 0.804282 0.289085 O\n0.599586 0.304282 0.710915 O\n0.014767 0.416292 0.007251 O\n0.985233 0.916292 0.992749 O\n0.014767 0.916292 0.492749 O\n0.985233 0.416292 0.507251 O\n0.000516 0.484854 0.170325 O\n0.999484 0.984854 0.829675 O\n0.000516 0.984854 0.329675 O\n0.999484 0.484854 0.670325 O\n0.473719 0.537032 0.073151 O\n0.526281 0.037032 0.926849 O\n0.473719 0.037032 0.426849 O\n0.526281 0.537032 0.573151 O\n0.399704 0.042904 0.213670 O\n0.600296 0.542904 0.786330 O\n0.399704 0.542904 0.286330 O\n0.600296 0.042904 0.713670 O\n0.978415 0.863398 0.181027 O\n0.021585 0.363398 0.818973 O\n0.978415 0.363398 0.318973 O\n0.021585 0.863398 0.681027 O\n0.511474 0.797370 0.083758 O\n0.488526 0.297370 0.916242 O\n0.511474 0.297370 0.416242 O\n0.488526 0.797370 0.583758 O\n",
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"volume": 946.3371599701892,
"volume_molar": 7.915243866332108,
"formula_full": "Ca12 Al16 Co4 O40",
"formula_reduced": "Ca3Al4CoO10",
"formula_anonymous": "AB3C4D10",
"energy": -540.8064761100001,
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"updated_at": "2021-11-28T01:35:53.551000Z",
"spacegroup": 29
},
{
"id": "mp-1395193",
"created_at": "2022-09-04T14:42:46.962682Z",
"structure_string": "Ca2 Cr4 S8\n1.0\n0.000000 5.277946 5.277946\n5.277946 0.000000 5.277946\n5.277946 5.277946 0.000000\nCa Cr S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.355683 0.355683 0.355683 S\n0.317050 0.894317 0.894317 S\n0.894317 0.894317 0.317050 S\n0.894317 0.317050 0.894317 S\n0.355683 0.355683 0.932950 S\n0.355683 0.932950 0.355683 S\n0.894317 0.894317 0.894317 S\n0.932950 0.355683 0.355683 S\n",
"nsites": 14,
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"elements": [
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],
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"volume": 294.0524642363276,
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"formula_full": "Ca2 Cr4 S8",
"formula_reduced": "Ca(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -93.85028593,
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"spacegroup": 227
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{
"id": "mp-1211174",
"created_at": "2022-09-04T14:42:46.972179Z",
"structure_string": "Li2 Nd2 Mo4 O16\n1.0\n6.052606 0.000000 0.000000\n0.000000 5.106853 0.000000\n0.000000 4.088445 10.312561\nLi Nd Mo O\n2 2 4 16\ndirect\n0.773208 0.000000 0.750000 Li\n0.226792 0.000000 0.250000 Li\n0.286719 0.500000 0.750000 Nd\n0.713281 0.500000 0.250000 Nd\n0.819418 0.734935 0.527992 Mo\n0.180582 0.265065 0.472008 Mo\n0.819418 0.265065 0.972008 Mo\n0.180582 0.734935 0.027992 Mo\n0.893381 0.867287 0.092390 O\n0.106619 0.132713 0.907610 O\n0.893381 0.132713 0.407610 O\n0.106619 0.867287 0.592390 O\n0.361583 0.699333 0.906590 O\n0.638417 0.300667 0.093410 O\n0.361583 0.300667 0.593410 O\n0.638417 0.699333 0.406590 O\n0.919549 0.626054 0.880215 O\n0.080451 0.373946 0.119785 O\n0.919549 0.373946 0.619785 O\n0.080451 0.626054 0.380215 O\n0.630016 0.785795 0.641903 O\n0.369984 0.214205 0.358097 O\n0.630016 0.214205 0.858097 O\n0.369984 0.785795 0.141903 O\n",
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{
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