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{
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{
"id": "mp-743762",
"created_at": "2022-09-04T14:45:57.473026Z",
"structure_string": "Ca2 Al4 Si8 H14 O31\n1.0\n8.980569 0.000000 0.000000\n-1.297813 9.199466 0.000000\n-0.067653 -2.099336 9.617068\nCa Al Si H O\n2 4 8 14 31\ndirect\n0.860650 0.936982 0.781622 Ca\n0.133201 0.884916 0.142046 Ca\n0.477680 0.728586 0.894730 Al\n0.801035 0.677808 0.501806 Al\n0.545359 0.269275 0.177837 Al\n0.388077 0.274977 0.523884 Al\n0.234323 0.035366 0.518578 Si\n0.609282 0.085539 0.329029 Si\n0.127385 0.438560 0.371227 Si\n0.341426 0.402406 0.125056 Si\n0.589874 0.424377 0.807475 Si\n0.868920 0.512202 0.655022 Si\n0.364202 0.927900 0.801635 Si\n0.776256 0.896190 0.391923 Si\n0.867135 0.906287 0.038060 H\n0.520343 0.825084 0.234874 H\n0.348745 0.835734 0.558242 H\n0.209445 0.445885 0.580192 H\n0.564904 0.299768 0.879461 H\n0.076970 0.579677 0.436530 H\n0.302406 0.446504 0.995494 H\n0.900942 0.255988 0.131316 H\n0.304571 0.135104 0.938999 H\n0.911896 0.295580 0.397656 H\n0.024129 0.346772 0.691439 H\n0.766852 0.464977 0.105382 H\n0.927867 0.060143 0.298980 H\n0.151051 0.142325 0.776836 H\n0.208013 0.456413 0.229960 O\n0.328572 0.930618 0.615804 O\n0.572763 0.893675 0.316056 O\n0.756652 0.867666 0.554263 O\n0.552265 0.997242 0.827513 O\n0.560164 0.577784 0.909462 O\n0.904536 0.694491 0.671044 O\n0.361196 0.746051 0.755067 O\n0.912169 0.950871 0.285752 O\n0.316875 0.916290 0.982323 O\n0.358124 0.785250 0.037942 O\n0.795025 0.713687 0.333293 O\n0.256602 0.409967 0.488755 O\n0.507067 0.458944 0.204365 O\n0.960256 0.916333 0.987458 O\n0.483304 0.386250 0.667171 O\n0.780059 0.481638 0.501429 O\n0.028028 0.437493 0.653819 O\n0.737486 0.357835 0.101126 O\n0.866063 0.286237 0.047025 O\n0.060940 0.031975 0.597851 O\n0.497070 0.214501 0.375595 O\n0.994538 0.293586 0.331586 O\n0.352839 0.221883 0.098981 O\n0.638849 0.113425 0.174780 O\n0.217536 0.933349 0.366174 O\n0.281509 0.083051 0.837948 O\n0.743551 0.090208 0.440665 O\n0.770599 0.446149 0.772078 O\n0.625375 0.881326 0.878850 O\n0.058250 0.156298 0.721332 O\n",
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],
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"density_atomic": 0.07425793228831744,
"volume": 794.5279134749369,
"volume_molar": 8.109760902873171,
"formula_full": "Ca2 Al4 Si8 H14 O31",
"formula_reduced": "Ca2Al4Si8H14O31",
"formula_anonymous": "A2B4C8D14E31",
"energy": -385.6466121,
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"total_magnetization": 4.97e-05,
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"updated_at": "2021-11-28T01:37:12.151000Z",
"spacegroup": 1
},
{
"id": "mp-1204717",
"created_at": "2022-09-04T14:46:05.675745Z",
"structure_string": "Ca6 Mn2 H24 S4 O34\n1.0\n4.312875 -7.470119 0.000000\n4.312875 7.470119 0.000000\n0.000000 0.000000 10.842526\nCa Mn H S O\n6 2 24 4 34\ndirect\n0.855367 0.159189 0.750000 Ca\n0.840811 0.696178 0.750000 Ca\n0.303822 0.144633 0.750000 Ca\n0.159189 0.855367 0.250000 Ca\n0.696178 0.840811 0.250000 Ca\n0.144633 0.303822 0.250000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.166949 0.311358 0.939049 H\n0.688642 0.855590 0.939049 H\n0.144410 0.833051 0.939049 H\n0.166949 0.311358 0.560951 H\n0.688642 0.855590 0.560951 H\n0.144410 0.833051 0.560951 H\n0.311358 0.166949 0.439049 H\n0.855590 0.688642 0.439049 H\n0.833051 0.144410 0.439049 H\n0.311358 0.166949 0.060951 H\n0.855590 0.688642 0.060951 H\n0.833051 0.144410 0.060951 H\n0.462909 0.906123 0.819888 H\n0.093877 0.556785 0.819888 H\n0.443215 0.537091 0.819888 H\n0.462909 0.906123 0.680112 H\n0.093877 0.556785 0.680112 H\n0.443215 0.537091 0.680112 H\n0.906123 0.462909 0.319888 H\n0.556785 0.093877 0.319888 H\n0.537091 0.443215 0.319888 H\n0.906123 0.462909 0.180112 H\n0.556785 0.093877 0.180112 H\n0.537091 0.443215 0.180112 H\n0.666667 0.333333 0.976771 S\n0.666667 0.333333 0.523229 S\n0.333333 0.666667 0.476771 S\n0.333333 0.666667 0.023229 S\n0.666667 0.333333 0.114568 O\n0.666667 0.333333 0.385432 O\n0.333333 0.666667 0.614568 O\n0.333333 0.666667 0.885432 O\n0.757863 0.235617 0.933244 O\n0.764383 0.522246 0.933244 O\n0.477754 0.242137 0.933244 O\n0.757863 0.235617 0.566756 O\n0.764383 0.522246 0.566756 O\n0.477754 0.242137 0.566756 O\n0.235617 0.757863 0.433244 O\n0.522246 0.764383 0.433244 O\n0.242137 0.477754 0.433244 O\n0.235617 0.757863 0.066756 O\n0.522246 0.764383 0.066756 O\n0.242137 0.477754 0.066756 O\n0.105963 0.202332 0.887582 O\n0.797668 0.903630 0.887582 O\n0.096370 0.894037 0.887582 O\n0.105963 0.202332 0.612418 O\n0.797668 0.903630 0.612418 O\n0.096370 0.894037 0.612418 O\n0.202332 0.105963 0.387582 O\n0.903630 0.797668 0.387582 O\n0.894037 0.096370 0.387582 O\n0.202332 0.105963 0.112418 O\n0.903630 0.797668 0.112418 O\n0.894037 0.096370 0.112418 O\n0.504720 0.990822 0.750000 O\n0.009178 0.513898 0.750000 O\n0.486102 0.495280 0.750000 O\n0.990822 0.504720 0.250000 O\n0.513898 0.009178 0.250000 O\n0.495280 0.486102 0.250000 O\n",
"nsites": 70,
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"elements": [
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"Mn",
"H",
"S",
"O"
],
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"density": 2.487982199684952,
"density_atomic": 0.10019433812054993,
"volume": 698.6422717397337,
"volume_molar": 6.010460144718352,
"formula_full": "Ca6 Mn2 H24 S4 O34",
"formula_reduced": "Ca3MnH12S2O17",
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"energy": -431.75302304,
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"updated_at": "2021-11-28T01:37:26.055000Z",
"spacegroup": 190
},
{
"id": "mp-766591",
"created_at": "2022-09-04T14:46:02.920787Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n6.479690 0.000000 0.000000\n0.000000 9.567261 0.000000\n0.000000 4.337883 8.826350\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.246914 0.102960 0.312025 Li\n0.253086 0.102960 0.812025 Li\n0.011325 0.285312 0.490201 Li\n0.488675 0.285312 0.990201 Li\n0.754626 0.353426 0.683596 Li\n0.745374 0.353426 0.183596 Li\n0.245374 0.646574 0.316404 Li\n0.254626 0.646574 0.816404 Li\n0.988675 0.714688 0.509799 Li\n0.511325 0.714688 0.009799 Li\n0.753086 0.897040 0.687975 Li\n0.746914 0.897040 0.187975 Li\n0.499173 0.269169 0.484992 Mn\n0.000827 0.269169 0.984992 Mn\n0.500827 0.730831 0.515008 Mn\n0.999173 0.730831 0.015008 Mn\n0.247438 0.407126 0.686317 P\n0.252562 0.407126 0.186317 P\n0.752562 0.592874 0.313683 P\n0.747438 0.592874 0.813683 P\n0.748820 0.042367 0.376765 C\n0.751180 0.042367 0.876765 C\n0.251180 0.957633 0.623235 C\n0.248820 0.957633 0.123235 C\n0.737705 0.069922 0.737113 O\n0.762295 0.069922 0.237113 O\n0.253629 0.103232 0.515921 O\n0.740484 0.153805 0.417723 O\n0.246371 0.103232 0.015921 O\n0.759516 0.153805 0.917723 O\n0.059588 0.307291 0.686421 O\n0.440229 0.312304 0.679876 O\n0.059771 0.312304 0.179876 O\n0.440412 0.307291 0.186421 O\n0.755427 0.426519 0.446813 O\n0.250396 0.422344 0.338491 O\n0.744573 0.426519 0.946813 O\n0.249604 0.422344 0.838491 O\n0.749604 0.577656 0.661509 O\n0.244573 0.573481 0.553187 O\n0.750396 0.577656 0.161509 O\n0.255427 0.573481 0.053187 O\n0.940412 0.692709 0.313579 O\n0.559771 0.687696 0.320124 O\n0.940229 0.687696 0.820124 O\n0.559588 0.692709 0.813579 O\n0.259516 0.846195 0.582277 O\n0.746371 0.896768 0.484079 O\n0.240484 0.846195 0.082277 O\n0.753629 0.896768 0.984079 O\n0.262295 0.930078 0.262887 O\n0.237705 0.930078 0.762887 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.8009892451213676,
"density_atomic": 0.09503429292508554,
"volume": 547.1709043070485,
"volume_molar": 6.336808087526032,
"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
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"spacegroup": 14
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{
"id": "mp-1340471",
"created_at": "2022-09-04T14:46:07.451584Z",
"structure_string": "Al2 Mo6 Se4 Cl2 O16\n1.0\n6.564322 0.000000 0.000000\n-0.511020 7.201214 0.000000\n-0.509467 -2.669213 9.531497\nAl Mo Se Cl O\n2 6 4 2 16\ndirect\n0.740251 0.725608 0.741982 Al\n0.257866 0.272231 0.254272 Al\n0.997648 0.499725 0.000217 Mo\n0.002619 0.506203 0.497166 Mo\n0.004221 0.997036 0.998097 Mo\n0.746162 0.269584 0.248355 Mo\n0.254452 0.722213 0.750386 Mo\n0.001404 0.005771 0.503586 Mo\n0.570424 0.160921 0.865654 Se\n0.423743 0.832396 0.146241 Se\n0.558112 0.266146 0.571595 Se\n0.444543 0.742818 0.426727 Se\n0.878539 0.734130 0.252274 Cl\n0.121337 0.264942 0.748617 Cl\n0.973981 0.700477 0.869321 O\n0.520179 0.680124 0.834611 O\n0.506275 0.266064 0.395728 O\n0.705233 0.379413 0.940252 O\n0.250716 0.548287 0.371269 O\n0.300515 0.937689 0.469258 O\n0.023581 0.294372 0.127557 O\n0.771277 0.998730 0.838119 O\n0.701980 0.072072 0.541252 O\n0.224395 0.997519 0.166712 O\n0.962479 0.786533 0.623321 O\n0.039229 0.221779 0.379061 O\n0.291194 0.618455 0.051670 O\n0.756713 0.458124 0.622125 O\n0.477814 0.309418 0.160904 O\n0.493116 0.731217 0.603673 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.68916366170914,
"density_atomic": 0.06658318192576833,
"volume": 450.56422856820114,
"volume_molar": 9.044537352861735,
"formula_full": "Al2 Mo6 Se4 Cl2 O16",
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"energy": -211.69392735,
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"spacegroup": 1
},
{
"id": "mp-759941",
"created_at": "2022-09-04T14:46:05.766673Z",
"structure_string": "Li3 V3 Cr3 P12 O42\n1.0\n7.169998 0.000000 0.000000\n-0.010426 8.068042 0.000000\n-1.701460 -0.032199 13.524657\nLi V Cr P O\n3 3 3 12 42\ndirect\n0.158054 0.135778 0.833003 Li\n0.173173 0.637361 0.500323 Li\n0.837862 0.638358 0.166807 Li\n0.114445 0.504482 0.837470 V\n0.774780 0.492085 0.504561 V\n0.443576 0.492783 0.170007 V\n0.557362 0.993599 0.828945 Cr\n0.220785 0.002633 0.494608 Cr\n0.885684 0.002058 0.163089 Cr\n0.867975 0.217966 0.957012 P\n0.479537 0.322069 0.957499 P\n0.795259 0.717332 0.710129 P\n0.183146 0.819522 0.706009 P\n0.537749 0.216236 0.623789 P\n0.150495 0.317373 0.625576 P\n0.853204 0.822705 0.374492 P\n0.465874 0.716808 0.376338 P\n0.816131 0.318333 0.292285 P\n0.204518 0.217562 0.289789 P\n0.521410 0.823523 0.040071 P\n0.133616 0.718523 0.044860 P\n0.696723 0.352352 0.946641 O\n0.812629 0.065158 0.893644 O\n0.537910 0.819560 0.930690 O\n0.422788 0.151888 0.914211 O\n0.370085 0.461646 0.901033 O\n0.867470 0.565308 0.772478 O\n0.084219 0.668833 0.935309 O\n0.964068 0.852275 0.716240 O\n0.027741 0.312212 0.914360 O\n0.633301 0.808999 0.743933 O\n0.589140 0.175524 0.732302 O\n0.283621 0.958798 0.767108 O\n0.232022 0.647657 0.750948 O\n0.129115 0.325253 0.737374 O\n0.752094 0.661871 0.601206 O\n0.696101 0.317237 0.585964 O\n0.366563 0.354165 0.614760 O\n0.474079 0.066879 0.560362 O\n0.207560 0.817587 0.596698 O\n0.957163 0.961525 0.430974 O\n0.905083 0.651680 0.422555 O\n0.097427 0.147320 0.585285 O\n0.045553 0.459605 0.566904 O\n0.792867 0.334443 0.402987 O\n0.526590 0.563868 0.440537 O\n0.632005 0.850441 0.384408 O\n0.299860 0.801904 0.413966 O\n0.258068 0.180023 0.398506 O\n0.871089 0.815622 0.263827 O\n0.763198 0.148118 0.253059 O\n0.711882 0.459690 0.231869 O\n0.419656 0.663861 0.267411 O\n0.361914 0.318740 0.251347 O\n0.967377 0.802644 0.082698 O\n0.032618 0.355032 0.281845 O\n0.922305 0.181217 0.065546 O\n0.140678 0.067354 0.227236 O\n0.623769 0.961034 0.099609 O\n0.571563 0.651923 0.088718 O\n0.461344 0.331984 0.069051 O\n0.194040 0.563518 0.107092 O\n0.299161 0.851525 0.052183 O\n",
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],
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"formula_full": "Li3 V3 Cr3 P12 O42",
"formula_reduced": "LiVCr(P2O7)2",
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"energy": -501.22921451,
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"spacegroup": 1
},
{
"id": "mp-766495",
"created_at": "2022-09-04T14:46:04.628224Z",
"structure_string": "Li4 Fe4 C4 O12 F8\n1.0\n5.931612 0.000000 0.000000\n0.000000 6.466565 0.000000\n0.000000 0.000000 8.569935\nLi Fe C O F\n4 4 4 12 8\ndirect\n0.699237 0.250000 0.271862 Li\n0.199237 0.250000 0.228138 Li\n0.300763 0.750000 0.728138 Li\n0.800763 0.750000 0.771862 Li\n0.003663 0.250000 0.576683 Fe\n0.503663 0.250000 0.923317 Fe\n0.496337 0.750000 0.076683 Fe\n0.996337 0.750000 0.423317 Fe\n0.459239 0.250000 0.560005 C\n0.959239 0.250000 0.939995 C\n0.040761 0.750000 0.060005 C\n0.540761 0.750000 0.439995 C\n0.803817 0.250000 0.047222 O\n0.303817 0.250000 0.452778 O\n0.665171 0.250000 0.518479 O\n0.165171 0.250000 0.981521 O\n0.880948 0.250000 0.799441 O\n0.380948 0.250000 0.700559 O\n0.834829 0.750000 0.018479 O\n0.119052 0.750000 0.200559 O\n0.619052 0.750000 0.299441 O\n0.334829 0.750000 0.481521 O\n0.696183 0.750000 0.547222 O\n0.196183 0.750000 0.952778 O\n0.456242 0.050476 0.140805 F\n0.956242 0.050476 0.359195 F\n0.456242 0.449524 0.140805 F\n0.956242 0.449524 0.359195 F\n0.543758 0.550476 0.859195 F\n0.043758 0.550476 0.640805 F\n0.043758 0.949524 0.640805 F\n0.543758 0.949524 0.859195 F\n",
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"formula_full": "Li4 Fe4 C4 O12 F8",
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