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{
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{
"id": "mp-1176697",
"created_at": "2022-09-04T14:40:17.629367Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n5.146124 0.000000 0.000000\n0.328751 6.311841 0.000000\n0.403377 0.446236 8.853743\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.301354 0.531595 0.273450 Li\n0.698646 0.468405 0.726550 Li\n0.791347 0.754884 0.146478 Fe\n0.208653 0.245116 0.853522 Fe\n0.690069 0.258460 0.072982 P\n0.309931 0.741540 0.927018 P\n0.729560 0.728489 0.435748 C\n0.270440 0.271511 0.564252 C\n0.528741 0.764324 0.353786 O\n0.950247 0.707697 0.360007 O\n0.284577 0.284298 0.422085 O\n0.676507 0.448377 0.177153 O\n0.814548 0.061682 0.155073 O\n0.149016 0.681457 0.076042 O\n0.407319 0.217407 0.031589 O\n0.592681 0.782593 0.968411 O\n0.850984 0.318543 0.923958 O\n0.323493 0.551623 0.822847 O\n0.185452 0.938318 0.844927 O\n0.715423 0.715702 0.577915 O\n0.471259 0.235676 0.646214 O\n0.049753 0.292303 0.639993 O\n",
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{
"id": "mp-1202896",
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"structure_string": "Fe4 Mo4 H4 Se4 O28\n1.0\n2.785082 10.081185 0.000000\n-2.785082 10.081185 0.000000\n0.000000 9.192193 10.253300\nFe Mo H Se O\n4 4 4 4 28\ndirect\n0.615797 0.917178 0.377671 Fe\n0.082822 0.384203 0.122329 Fe\n0.384203 0.082822 0.622329 Fe\n0.917178 0.615797 0.877671 Fe\n0.041551 0.750112 0.409464 Mo\n0.249888 0.958449 0.090536 Mo\n0.958449 0.249888 0.590536 Mo\n0.750112 0.041551 0.909464 Mo\n0.764926 0.296327 0.268273 H\n0.703673 0.235074 0.231727 H\n0.235074 0.703673 0.731727 H\n0.296327 0.764926 0.768273 H\n0.228106 0.523025 0.176151 Se\n0.476975 0.771894 0.323849 Se\n0.771894 0.476975 0.823849 Se\n0.523025 0.228106 0.676151 Se\n0.838249 0.161751 0.250000 O\n0.161752 0.838249 0.750000 O\n0.004107 0.865677 0.485202 O\n0.134323 0.995893 0.014798 O\n0.995893 0.134323 0.514798 O\n0.865677 0.004107 0.985202 O\n0.301532 0.698468 0.250000 O\n0.698468 0.301532 0.750000 O\n0.233269 0.426503 0.496993 O\n0.573497 0.766731 0.003007 O\n0.766731 0.573497 0.503007 O\n0.426503 0.233269 0.996993 O\n0.702927 0.920961 0.474872 O\n0.079039 0.297073 0.025128 O\n0.297073 0.079039 0.525128 O\n0.920961 0.702927 0.974872 O\n0.984401 0.728280 0.284161 O\n0.271720 0.015599 0.215839 O\n0.015599 0.271720 0.715839 O\n0.728280 0.984401 0.784161 O\n0.477724 0.254442 0.253862 O\n0.745558 0.522276 0.246138 O\n0.522276 0.745558 0.746138 O\n0.254442 0.477724 0.753862 O\n0.103100 0.448203 0.214923 O\n0.551797 0.896900 0.285077 O\n0.896900 0.551797 0.785077 O\n0.448203 0.103100 0.714923 O\n",
"nsites": 44,
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"Mo",
"H",
"Se",
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],
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"density": 3.9655823463144704,
"density_atomic": 0.076420424413607,
"volume": 575.7623088019072,
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"formula_full": "Fe4 Mo4 H4 Se4 O28",
"formula_reduced": "FeMoHSeO7",
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"energy": -313.72292095,
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"updated_at": "2021-11-28T01:38:27.164000Z",
"spacegroup": 15
},
{
"id": "mp-774775",
"created_at": "2022-09-04T14:39:45.227612Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.131296 0.000000 0.000000\n-1.507497 8.004849 0.000000\n-0.237787 -0.266768 9.154004\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.146090 0.600851 0.754513 Na\n0.850377 0.896032 0.754988 Na\n0.149623 0.103968 0.245012 Na\n0.853910 0.399149 0.245487 Na\n0.273724 0.021939 0.659595 Mn\n0.760768 0.512320 0.655428 Mn\n0.239232 0.487680 0.344572 Mn\n0.726276 0.978061 0.340405 Mn\n0.484846 0.737458 0.566785 P\n0.982951 0.231296 0.565970 P\n0.515154 0.262542 0.433215 P\n0.017049 0.768704 0.434030 P\n0.737001 0.491972 0.918427 C\n0.240115 0.986134 0.920524 C\n0.262999 0.508028 0.081573 C\n0.759885 0.013866 0.079476 C\n0.276313 0.518705 0.948780 O\n0.777774 0.034136 0.948021 O\n0.351777 0.099511 0.860159 O\n0.851693 0.602538 0.852589 O\n0.641326 0.396494 0.819017 O\n0.144478 0.892464 0.815748 O\n0.619386 0.677136 0.665410 O\n0.110503 0.167582 0.668493 O\n0.416920 0.858971 0.672402 O\n0.925315 0.368306 0.663116 O\n0.338569 0.588779 0.526500 O\n0.443060 0.184729 0.573117 O\n0.941158 0.694984 0.576912 O\n0.835675 0.084969 0.525053 O\n0.661431 0.411221 0.473500 O\n0.556940 0.815271 0.426883 O\n0.058842 0.305016 0.423088 O\n0.164325 0.915031 0.474947 O\n0.583080 0.141029 0.327598 O\n0.380614 0.322864 0.334590 O\n0.074685 0.631694 0.336884 O\n0.889497 0.832418 0.331507 O\n0.358674 0.603506 0.180983 O\n0.855522 0.107536 0.184252 O\n0.648223 0.900489 0.139841 O\n0.148307 0.397462 0.147411 O\n0.723687 0.481295 0.051220 O\n0.222226 0.965864 0.051979 O\n",
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"O"
],
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"density": 2.5963881867180767,
"density_atomic": 0.0738462870050326,
"volume": 595.8322589326856,
"volume_molar": 8.154967574185001,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.60514793000004,
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"updated_at": "2021-11-28T01:34:26.581000Z",
"spacegroup": 2
},
{
"id": "mp-773138",
"created_at": "2022-09-04T14:48:24.875262Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n6.472455 0.000000 0.000000\n0.000000 5.372645 0.000000\n0.000000 0.440771 9.255123\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.515273 0.769430 0.782729 Na\n0.015273 0.230570 0.217271 Na\n0.237540 0.207671 0.666424 Cr\n0.737540 0.792329 0.333576 Cr\n0.745312 0.283017 0.565443 As\n0.245312 0.716983 0.434557 As\n0.255668 0.273594 0.920484 C\n0.755668 0.726406 0.079516 C\n0.749239 0.678424 0.951616 O\n0.249726 0.051428 0.865425 O\n0.266089 0.450721 0.810675 O\n0.949771 0.207397 0.680121 O\n0.543865 0.191856 0.674984 O\n0.259170 0.877204 0.589935 O\n0.730495 0.597088 0.523404 O\n0.230495 0.402912 0.476596 O\n0.759170 0.122796 0.410065 O\n0.043865 0.808144 0.325016 O\n0.449771 0.792603 0.319879 O\n0.766089 0.549279 0.189325 O\n0.749726 0.948572 0.134575 O\n0.249239 0.321576 0.048384 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 321.8395259315793,
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"formula_full": "Na2 Cr2 As2 C2 O14",
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"spacegroup": 4
},
{
"id": "mp-754902",
"created_at": "2022-09-04T14:41:52.904962Z",
"structure_string": "Li2 Sb2 C2 S2 O14\n1.0\n6.757293 0.000000 0.000000\n0.000000 5.580552 0.000000\n0.000000 0.542043 8.837402\nLi Sb C S O\n2 2 2 2 14\ndirect\n0.491223 0.278441 0.795425 Li\n0.991223 0.721559 0.204575 Li\n0.744058 0.794002 0.642096 Sb\n0.244058 0.205998 0.357904 Sb\n0.742573 0.722833 0.929488 C\n0.242573 0.277167 0.070512 C\n0.256534 0.727856 0.602225 S\n0.756534 0.272144 0.397775 S\n0.280026 0.306147 0.934905 O\n0.745018 0.939834 0.851210 O\n0.702699 0.546600 0.837437 O\n0.077593 0.785905 0.691095 O\n0.417685 0.889891 0.657016 O\n0.724176 0.211078 0.565005 O\n0.316267 0.475215 0.622564 O\n0.816267 0.524785 0.377436 O\n0.224176 0.788922 0.434995 O\n0.917685 0.110109 0.342984 O\n0.577593 0.214095 0.308905 O\n0.202699 0.453400 0.162563 O\n0.245018 0.060166 0.148790 O\n0.780026 0.693853 0.065095 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li2 Sb2 C2 S2 O14",
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{
"id": "mp-770248",
"created_at": "2022-09-04T14:40:58.614343Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.240134 0.000000 0.000000\n0.000000 8.421036 0.000000\n0.000000 0.743210 10.230409\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.971163 0.742465 0.625892 Li\n0.528837 0.742465 0.125892 Li\n0.028837 0.257535 0.374108 Li\n0.471163 0.257535 0.874108 Li\n0.250133 0.669663 0.354331 Mn\n0.249867 0.669663 0.854331 Mn\n0.749867 0.330337 0.645669 Mn\n0.750133 0.330337 0.145669 Mn\n0.756684 0.574088 0.387649 P\n0.743316 0.574088 0.887649 P\n0.243316 0.425912 0.612351 P\n0.256684 0.425912 0.112351 P\n0.245143 0.949074 0.395278 C\n0.254857 0.949074 0.895278 C\n0.754857 0.050926 0.604722 C\n0.745143 0.050926 0.104722 C\n0.262225 0.893989 0.278532 O\n0.767780 0.909857 0.581686 O\n0.237775 0.893989 0.778532 O\n0.241215 0.828041 0.486807 O\n0.732220 0.909857 0.081686 O\n0.258785 0.828041 0.986807 O\n0.946218 0.686206 0.348368 O\n0.559471 0.675232 0.342246 O\n0.940529 0.675232 0.842246 O\n0.553782 0.686206 0.848368 O\n0.231461 0.584360 0.678824 O\n0.760934 0.535059 0.538732 O\n0.268539 0.584360 0.178824 O\n0.739066 0.535059 0.038732 O\n0.239066 0.464941 0.461268 O\n0.768539 0.415640 0.321176 O\n0.260934 0.464941 0.961268 O\n0.731461 0.415640 0.821176 O\n0.053782 0.313794 0.651632 O\n0.440529 0.324768 0.657754 O\n0.446218 0.313794 0.151632 O\n0.059471 0.324768 0.157754 O\n0.758785 0.171959 0.513193 O\n0.232220 0.090143 0.418314 O\n0.741215 0.171959 0.013193 O\n0.737775 0.106011 0.721468 O\n0.267780 0.090143 0.918314 O\n0.762225 0.106011 0.221468 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
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{
"id": "mp-754175",
"created_at": "2022-09-04T14:39:59.015454Z",
"structure_string": "K2 Ge2 P2 C2 O14\n1.0\n6.241186 0.000000 0.000000\n0.000000 5.129530 0.000000\n0.000000 0.401272 10.428487\nK Ge P C O\n2 2 2 2 14\ndirect\n0.638896 0.765232 0.799647 K\n0.138896 0.234768 0.200353 K\n0.221065 0.219992 0.640610 Ge\n0.721065 0.780008 0.359390 Ge\n0.724847 0.272964 0.553912 P\n0.224847 0.727036 0.446088 P\n0.255434 0.294684 0.861457 C\n0.755434 0.705316 0.138543 C\n0.791321 0.667877 0.024603 O\n0.233348 0.059915 0.809685 O\n0.240396 0.482571 0.767656 O\n0.916867 0.216903 0.644759 O\n0.532045 0.211341 0.642310 O\n0.226613 0.890986 0.566102 O\n0.721318 0.568907 0.512665 O\n0.221318 0.431093 0.487335 O\n0.726613 0.109014 0.433898 O\n0.032045 0.788659 0.357690 O\n0.416867 0.783097 0.355241 O\n0.740396 0.517429 0.232344 O\n0.733348 0.940085 0.190315 O\n0.291321 0.332123 0.975397 O\n",
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{
"id": "mp-25464",
"created_at": "2022-09-04T14:43:51.654954Z",
"structure_string": "Li2 Co2 P2 C2 O14\n1.0\n6.071143 0.000000 0.000000\n0.000000 5.031859 0.000000\n0.000000 0.630491 8.576513\nLi Co P C O\n2 2 2 2 14\ndirect\n0.990014 0.219779 0.220363 Li\n0.490014 0.780221 0.779637 Li\n0.749759 0.790758 0.334274 Co\n0.249759 0.209242 0.665726 Co\n0.254800 0.721816 0.429664 P\n0.754800 0.278184 0.570336 P\n0.748942 0.725420 0.066349 C\n0.248942 0.274580 0.933651 C\n0.560444 0.180400 0.678405 O\n0.753216 0.959788 0.125620 O\n0.266874 0.464021 0.817585 O\n0.766874 0.535979 0.182415 O\n0.449296 0.791955 0.315439 O\n0.765336 0.137459 0.417604 O\n0.949296 0.208045 0.684561 O\n0.265336 0.862541 0.582396 O\n0.060444 0.819600 0.321595 O\n0.239612 0.416367 0.468273 O\n0.724908 0.683408 0.928243 O\n0.224908 0.316592 0.071757 O\n0.739612 0.583633 0.531727 O\n0.253216 0.040212 0.874380 O\n",
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{
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{
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"formula_full": "Li2 Mn2 P2 C2 O14",
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{
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"created_at": "2022-09-04T14:42:46.904381Z",
"structure_string": "Na2 Co2 As2 C2 O14\n1.0\n6.234898 0.000000 0.000000\n0.000000 5.331750 0.000000\n0.000000 0.505634 9.231897\nNa Co As C O\n2 2 2 2 14\ndirect\n0.521502 0.764270 0.769872 Na\n0.021502 0.235730 0.230128 Na\n0.241595 0.214003 0.667565 Co\n0.741595 0.785997 0.332435 Co\n0.747593 0.282975 0.561221 As\n0.247593 0.717025 0.438779 As\n0.253687 0.273796 0.918652 C\n0.753687 0.726204 0.081348 C\n0.754070 0.692065 0.951113 O\n0.250019 0.055300 0.859041 O\n0.254979 0.454925 0.813559 O\n0.950269 0.212165 0.686588 O\n0.542853 0.201550 0.681544 O\n0.253890 0.878665 0.592898 O\n0.731692 0.603554 0.521027 O\n0.231692 0.396446 0.478973 O\n0.753890 0.121335 0.407102 O\n0.042853 0.798450 0.318456 O\n0.450269 0.787835 0.313412 O\n0.754979 0.545075 0.186441 O\n0.750019 0.944700 0.140959 O\n0.254070 0.307935 0.048887 O\n",
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"formula_full": "Na2 Co2 As2 C2 O14",
"formula_reduced": "NaCoAsCO7",
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"energy": -149.19923316,
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"spacegroup": 4
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{
"id": "mp-1176660",
"created_at": "2022-09-04T14:39:14.287006Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n-6.214201 0.000000 0.000000\n0.199388 9.696638 0.000000\n-0.091816 -4.718273 -9.017935\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.017653 0.765719 0.763567 Li\n0.489451 0.759956 0.259609 Li\n0.512163 0.231234 0.737232 Li\n0.520291 0.240558 0.241716 Li\n0.751406 0.660610 0.932596 Mn\n0.744781 0.661872 0.434485 Mn\n0.244320 0.338204 0.567853 Mn\n0.253976 0.338755 0.066948 Mn\n0.254853 0.571680 0.924257 P\n0.249440 0.570728 0.424575 P\n0.754704 0.427174 0.575671 P\n0.743582 0.429230 0.075795 P\n0.744999 0.934850 0.609573 C\n0.736311 0.933638 0.106525 C\n0.239611 0.066536 0.889886 C\n0.285177 0.067311 0.392977 C\n0.771300 0.877398 0.962737 O\n0.743163 0.878368 0.463849 O\n0.223108 0.928546 0.797757 O\n0.770221 0.819259 0.644013 O\n0.303795 0.929789 0.301991 O\n0.723050 0.816991 0.141183 O\n0.061099 0.678125 0.947227 O\n0.448505 0.669695 0.914675 O\n0.048534 0.657613 0.419438 O\n0.436401 0.687258 0.441366 O\n0.799985 0.581072 0.717874 O\n0.242675 0.536201 0.559412 O\n0.715343 0.583719 0.219412 O\n0.283253 0.537128 0.058312 O\n0.725382 0.462658 0.940696 O\n0.231558 0.415080 0.781884 O\n0.713912 0.463653 0.444140 O\n0.277715 0.415954 0.281377 O\n0.941791 0.312506 0.539307 O\n0.556866 0.338854 0.596459 O\n0.561868 0.310700 0.065813 O\n0.950004 0.345427 0.073046 O\n0.263468 0.183399 0.856200 O\n0.722637 0.072246 0.700537 O\n0.289577 0.184766 0.359457 O\n0.715570 0.071628 0.195892 O\n0.256409 0.121821 0.537388 O\n0.232460 0.122090 0.035298 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
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]
}