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{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 H\n0.492431 0.511714 0.622722 H\n0.488287 0.507569 0.122722 H\n0.507569 0.488287 0.377278 H\n0.532898 0.170157 0.110126 H\n0.170157 0.532898 0.389874 H\n0.467102 0.829843 0.889874 H\n0.829843 0.467102 0.610126 H\n0.477410 0.257609 0.007091 H\n0.257609 0.477410 0.492909 H\n0.522590 0.742391 0.992909 H\n0.742391 0.522590 0.507091 H\n0.498816 0.247715 0.148674 H\n0.247715 0.498816 0.351326 H\n0.501184 0.752285 0.851326 H\n0.752285 0.501184 0.648674 H\n0.377580 0.002867 0.024021 H\n0.002867 0.377580 0.475979 H\n0.622420 0.997133 0.975979 H\n0.997133 0.622420 0.524021 H\n0.222746 0.935398 0.017401 H\n0.935398 0.222746 0.482599 H\n0.777254 0.064602 0.982599 H\n0.064602 0.777254 0.517401 H\n0.301974 0.072855 0.925287 H\n0.072855 0.301974 0.574713 H\n0.698026 0.927145 0.074713 H\n0.927145 0.698026 0.425287 H\n0.290123 0.186094 0.108909 H\n0.186094 0.290123 0.391091 H\n0.709877 0.813906 0.891091 H\n0.813906 0.709877 0.608909 H\n0.259267 0.178183 0.971688 H\n0.178183 0.259267 0.528312 H\n0.740733 0.821817 0.028312 H\n0.821817 0.740733 0.471688 H\n0.170177 0.048218 0.064371 H\n0.048218 0.170177 0.435629 H\n0.829823 0.951782 0.935629 H\n0.951782 0.829823 0.564371 H\n0.396530 0.979299 0.222505 H\n0.979299 0.396530 0.277495 H\n0.603470 0.020701 0.777495 H\n0.020701 0.603470 0.722505 H\n0.366369 0.060939 0.260244 H\n0.060939 0.366369 0.239756 H\n0.633631 0.939061 0.739756 H\n0.939061 0.633631 0.760244 H\n0.245196 0.933388 0.200638 H\n0.933388 0.245196 0.299362 H\n0.754804 0.066612 0.799362 H\n0.066612 0.754804 0.700638 H\n0.047677 0.224245 0.992210 C\n0.224245 0.047677 0.507790 C\n0.952323 0.775755 0.007790 C\n0.775755 0.952323 0.492210 C\n0.119882 0.483658 0.688924 C\n0.483658 0.119882 0.811076 C\n0.880118 0.516342 0.311076 C\n0.516342 0.880118 0.188924 C\n0.820718 0.992811 0.293816 C\n0.992811 0.820718 0.206184 C\n0.179282 0.007189 0.706184 C\n0.007189 0.179282 0.793816 C\n0.905116 0.293673 0.689579 C\n0.293673 0.905116 0.810421 C\n0.094884 0.706327 0.310421 C\n0.706327 0.094884 0.189579 C\n0.922546 0.337847 0.864149 C\n0.337847 0.922546 0.635851 C\n0.077454 0.662153 0.135851 C\n0.662153 0.077454 0.364149 C\n0.156870 0.490417 0.906565 C\n0.490417 0.156870 0.593435 C\n0.843130 0.509583 0.093435 C\n0.509583 0.843130 0.406565 C\n0.239141 0.386196 0.851573 C\n0.386196 0.239141 0.648427 C\n0.760859 0.613804 0.148427 C\n0.613804 0.760859 0.351573 C\n0.472599 0.199234 0.088449 C\n0.199234 0.472599 0.411551 C\n0.527401 0.800766 0.911551 C\n0.800766 0.527401 0.588449 C\n0.309637 0.020391 0.008213 C\n0.020391 0.309637 0.491787 C\n0.690363 0.979609 0.991787 C\n0.979609 0.690363 0.508213 C\n0.260356 0.128156 0.056273 C\n0.128156 0.260356 0.443727 C\n0.739644 0.871844 0.943727 C\n0.871844 0.739644 0.556273 C\n0.338086 0.010462 0.200995 C\n0.010462 0.338086 0.299005 C\n0.661914 0.989538 0.799005 C\n0.989538 0.661914 0.700995 C\n0.042605 0.160936 0.079139 N\n0.160936 0.042605 0.420861 N\n0.957395 0.839064 0.920861 N\n0.839064 0.957395 0.579139 N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
"nsites": 164,
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"elements": [
"Mn",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-Mo-N-O",
"density": 1.5670312275441998,
"density_atomic": 0.08066521371311214,
"volume": 2033.094470973202,
"volume_molar": 7.465598221084364,
"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
"formula_anonymous": "A2B3C5D16E22F34",
"energy": -1077.4423990399998,
"energy_per_atom": -6.569770725853657,
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"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 15
},
{
"id": "mp-735910",
"created_at": "2022-09-04T14:39:22.568500Z",
"structure_string": "K3 Li5 Al6 Si10 O30 F6\n1.0\n5.352626 0.000000 0.000000\n2.534470 4.827058 0.000000\n1.146739 0.173783 32.619550\nK Li Al Si O F\n3 5 6 10 30 6\ndirect\n0.639366 0.585514 0.292720 K\n0.500000 0.500000 0.000000 K\n0.360634 0.414486 0.707280 K\n0.500000 0.000000 0.500000 Li\n0.856278 0.826133 0.212379 Li\n0.219677 0.025914 0.195440 Li\n0.780323 0.974086 0.804560 Li\n0.143722 0.173867 0.787621 Li\n0.053884 0.714663 0.118788 Al\n0.161516 0.720578 0.511261 Al\n0.500807 0.534713 0.817029 Al\n0.838484 0.279422 0.488739 Al\n0.499193 0.465287 0.182971 Al\n0.946116 0.285337 0.881212 Al\n0.407641 0.890716 0.909643 Si\n0.702735 0.726942 0.742968 Si\n0.462199 0.742767 0.586559 Si\n0.192960 0.916213 0.413426 Si\n0.914019 0.897942 0.029673 Si\n0.297265 0.273058 0.257032 Si\n0.085981 0.102058 0.970327 Si\n0.807040 0.083787 0.586574 Si\n0.537801 0.257233 0.413441 Si\n0.592359 0.109284 0.090357 Si\n0.035919 0.578189 0.034733 O\n0.449266 0.733222 0.535532 O\n0.870282 0.089904 0.396800 O\n0.674273 0.846855 0.121090 O\n0.167980 0.733360 0.167811 O\n0.562398 0.068311 0.040072 O\n0.511644 0.805726 0.787841 O\n0.636883 0.411025 0.599648 O\n0.512991 0.870009 0.703131 O\n0.145178 0.946897 0.466466 O\n0.374434 0.079990 0.402059 O\n0.113157 0.610477 0.257596 O\n0.959235 0.011998 0.078815 O\n0.652225 0.601767 0.894531 O\n0.938324 0.834331 0.749545 O\n0.625566 0.920010 0.597941 O\n0.363117 0.588975 0.400352 O\n0.061676 0.165669 0.250455 O\n0.347775 0.398233 0.105469 O\n0.040765 0.988002 0.921185 O\n0.325727 0.153145 0.878910 O\n0.129718 0.910096 0.603200 O\n0.886843 0.389523 0.742404 O\n0.854822 0.053103 0.533534 O\n0.487009 0.129991 0.296869 O\n0.964081 0.421811 0.965267 O\n0.488356 0.194274 0.212159 O\n0.437602 0.931689 0.959928 O\n0.832020 0.266640 0.832189 O\n0.550734 0.266778 0.464468 O\n0.160088 0.419322 0.530368 F\n0.597861 0.665258 0.212852 F\n0.839912 0.580678 0.469632 F\n0.195000 0.698278 0.846587 F\n0.805000 0.301722 0.153413 F\n0.402139 0.334742 0.787148 F\n",
"nsites": 60,
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"elements": [
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],
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"volume": 842.8055405072574,
"volume_molar": 8.459155997070978,
"formula_full": "K3 Li5 Al6 Si10 O30 F6",
"formula_reduced": "K3Li5Al6Si10(O5F)6",
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"energy": -418.84028326,
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"updated_at": "2021-11-28T01:34:29.079000Z",
"spacegroup": 2
},
{
"id": "mp-766513",
"created_at": "2022-09-04T14:42:44.492768Z",
"structure_string": "Li12 Mn1 Ni3 P4 C4 O28\n1.0\n6.461791 0.000000 0.000000\n0.000000 8.373877 0.000000\n0.000000 0.826726 9.945979\nLi Mn Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900834 0.617458 Li\n0.000000 0.907597 0.118606 Li\n0.228698 0.723296 0.876318 Li\n0.771302 0.723296 0.876318 Li\n0.228745 0.725110 0.377229 Li\n0.771255 0.725110 0.377229 Li\n0.728315 0.276929 0.625670 Li\n0.271685 0.276929 0.625670 Li\n0.727681 0.275533 0.121138 Li\n0.272319 0.275533 0.121138 Li\n0.500000 0.097108 0.882553 Li\n0.500000 0.097570 0.383433 Li\n0.000000 0.340714 0.388757 Mn\n0.500000 0.667430 0.604423 Ni\n0.500000 0.668076 0.102835 Ni\n0.000000 0.333097 0.897124 Ni\n0.000000 0.585222 0.643178 P\n0.000000 0.590131 0.135436 P\n0.500000 0.415485 0.861012 P\n0.500000 0.414871 0.361809 P\n0.500000 0.960187 0.648602 C\n0.500000 0.960517 0.148359 C\n0.000000 0.040148 0.851011 C\n0.000000 0.030990 0.351000 C\n0.500000 0.923470 0.524984 O\n0.000000 0.893002 0.820370 O\n0.500000 0.924460 0.024680 O\n0.500000 0.843186 0.742997 O\n0.000000 0.882961 0.321359 O\n0.500000 0.842939 0.242409 O\n0.186717 0.689598 0.590595 O\n0.813283 0.689598 0.590595 O\n0.187485 0.692494 0.082699 O\n0.812515 0.692494 0.082699 O\n0.500000 0.582231 0.915730 O\n0.000000 0.564229 0.800373 O\n0.500000 0.581656 0.416788 O\n0.000000 0.573712 0.292034 O\n0.500000 0.438812 0.704191 O\n0.000000 0.417457 0.590602 O\n0.500000 0.438924 0.204888 O\n0.000000 0.418577 0.087796 O\n0.313302 0.309809 0.911932 O\n0.686698 0.309809 0.911932 O\n0.684546 0.308462 0.413062 O\n0.315454 0.308462 0.413062 O\n0.000000 0.157349 0.756824 O\n0.500000 0.107505 0.679535 O\n0.000000 0.144347 0.253386 O\n0.000000 0.077370 0.974542 O\n0.500000 0.107715 0.179640 O\n0.000000 0.067659 0.473994 O\n",
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],
"chemical_system": "C-Li-Mn-Ni-O-P",
"density": 2.8825475847470887,
"density_atomic": 0.09662206637887526,
"volume": 538.179340898146,
"volume_molar": 6.232676432716653,
"formula_full": "Li12 Mn1 Ni3 P4 C4 O28",
"formula_reduced": "Li12MnNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -367.46500371,
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"updated_at": "2021-11-28T01:35:55.977000Z",
"spacegroup": 6
},
{
"id": "mp-1235689",
"created_at": "2022-09-04T14:42:44.760833Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.023986 4.312499 0.001175\n-4.037322 -4.325118 -0.006178\n-2.006352 2.163585 8.806597\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.378705 0.040625 0.173107 Sr\n0.949705 0.462230 0.172198 Sr\n0.110963 0.487777 0.793465 Sr\n0.595560 0.011575 0.794469 Sr\n0.620797 0.747532 0.251988 Li\n0.523663 0.510834 0.969833 Mn\n0.006095 0.989289 0.970654 Mn\n0.504395 0.246795 0.497462 Cu\n0.485959 0.751032 0.523824 Cu\n0.994453 0.254611 0.499512 Cu\n0.171625 0.998058 0.662128 S\n0.667664 0.502600 0.661906 S\n0.324758 0.484660 0.368441 S\n0.809969 0.010989 0.365025 S\n0.250812 0.250183 0.999440 O\n0.724353 0.750576 0.049250 O\n0.759465 0.250636 0.982195 O\n0.256477 0.749996 0.986531 O\n",
"nsites": 18,
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"volume": 306.5823029670691,
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"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
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"spacegroup": 5
},
{
"id": "mp-1211355",
"created_at": "2022-09-04T14:42:48.315876Z",
"structure_string": "K1 Li1 Al2 Si4 O10 F2\n1.0\n4.617929 2.668281 0.000000\n-4.617929 2.668281 0.000000\n0.000000 1.969111 10.203603\nK Li Al Si O F\n1 1 2 4 10 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Li\n0.830241 0.169759 0.500000 Al\n0.169759 0.830241 0.500000 Al\n0.587410 0.250425 0.231267 Si\n0.412590 0.749575 0.768733 Si\n0.749575 0.412590 0.768733 Si\n0.250425 0.587410 0.231267 Si\n0.429677 0.941586 0.168349 O\n0.570323 0.058414 0.831651 O\n0.058414 0.570323 0.831651 O\n0.941586 0.429677 0.168349 O\n0.537432 0.174631 0.396263 O\n0.462568 0.825369 0.603737 O\n0.825369 0.462568 0.603737 O\n0.174631 0.537432 0.396263 O\n0.454552 0.454552 0.174835 O\n0.545448 0.545448 0.825165 O\n0.886262 0.886262 0.408411 F\n0.113738 0.113738 0.591589 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
],
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"formula_full": "K1 Li1 Al2 Si4 O10 F2",
"formula_reduced": "KLiAl2Si4(O5F)2",
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{
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