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{
"id": "mp-698691",
"created_at": "2022-09-04T14:45:15.561081Z",
"structure_string": "K8 Ti6 Ni2 P12 O48\n1.0\n9.968190 0.000000 0.000000\n0.000000 9.962860 0.000000\n0.000000 0.029612 9.972032\nK Ti Ni P O\n8 6 2 12 48\ndirect\n0.435401 0.187707 0.563164 K\n0.706565 0.047685 0.212071 K\n0.206565 0.952315 0.787929 K\n0.935401 0.812293 0.436836 K\n0.568569 0.679707 0.930291 K\n0.293576 0.539414 0.300531 K\n0.793576 0.460586 0.699469 K\n0.068569 0.320293 0.069709 K\n0.085225 0.167257 0.413682 Ti\n0.859806 0.110252 0.856208 Ti\n0.359806 0.889748 0.143792 Ti\n0.585225 0.832743 0.586318 Ti\n0.913492 0.660207 0.087701 Ti\n0.413492 0.339793 0.912299 Ti\n0.145487 0.604439 0.644725 Ni\n0.645487 0.395561 0.355275 Ni\n0.373204 0.208183 0.226008 P\n0.772920 0.122353 0.541523 P\n0.543177 0.023812 0.873275 P\n0.043177 0.976188 0.126725 P\n0.272920 0.877647 0.458477 P\n0.873204 0.791817 0.773992 P\n0.625007 0.704519 0.271940 P\n0.227999 0.626469 0.955322 P\n0.455878 0.520616 0.623056 P\n0.955878 0.479384 0.376944 P\n0.727999 0.373531 0.044678 P\n0.125007 0.295481 0.728060 P\n0.145921 0.248634 0.580947 O\n0.701251 0.222868 0.455627 O\n0.235344 0.225322 0.298539 O\n0.022756 0.197854 0.797924 O\n0.769888 0.165878 0.692623 O\n0.499318 0.170972 0.852708 O\n0.922418 0.100864 0.500690 O\n0.415398 0.056954 0.229218 O\n0.020361 0.052473 0.259560 O\n0.954554 0.047965 0.020885 O\n0.691129 0.017695 0.920144 O\n0.199988 0.014930 0.473847 O\n0.699988 0.985070 0.526153 O\n0.191129 0.982305 0.079856 O\n0.454554 0.952035 0.979115 O\n0.520361 0.947527 0.740440 O\n0.915398 0.943046 0.770782 O\n0.422418 0.899136 0.499310 O\n0.999318 0.829028 0.147292 O\n0.269888 0.834122 0.307377 O\n0.522756 0.802146 0.202076 O\n0.735344 0.774678 0.701461 O\n0.201251 0.777132 0.544373 O\n0.645921 0.751366 0.419053 O\n0.851647 0.749943 0.922881 O\n0.298048 0.728490 0.052031 O\n0.759659 0.728738 0.196376 O\n0.973825 0.707079 0.701313 O\n0.240095 0.678488 0.813249 O\n0.500198 0.671145 0.646713 O\n0.080705 0.604881 0.001707 O\n0.571975 0.562920 0.259298 O\n0.972769 0.549584 0.234850 O\n0.052621 0.549619 0.469166 O\n0.311577 0.511410 0.575414 O\n0.802249 0.509382 0.019990 O\n0.302249 0.490618 0.980010 O\n0.811577 0.488590 0.424586 O\n0.552621 0.450381 0.530834 O\n0.472769 0.450416 0.765150 O\n0.071975 0.437080 0.740702 O\n0.580705 0.395119 0.998293 O\n0.000198 0.328855 0.353287 O\n0.740095 0.321512 0.186751 O\n0.473825 0.292921 0.298687 O\n0.259659 0.271262 0.803624 O\n0.798048 0.271510 0.947969 O\n0.351647 0.250057 0.077119 O\n",
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],
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"volume_molar": 7.847319019415101,
"formula_full": "K8 Ti6 Ni2 P12 O48",
"formula_reduced": "K4Ti3Ni(PO4)6",
"formula_anonymous": "AB3C4D6E24",
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"updated_at": "2021-11-28T01:36:57.529000Z",
"spacegroup": 4
},
{
"id": "mp-1181416",
"created_at": "2022-09-04T14:48:06.656791Z",
"structure_string": "Mn8 Fe8 H32 N8 F48\n1.0\n8.107781 0.000000 0.000000\n0.000000 10.828456 0.000000\n0.000000 0.000000 13.048367\nMn Fe H N F\n8 8 32 8 48\ndirect\n0.720489 0.320960 0.620548 Mn\n0.279511 0.679040 0.620548 Mn\n0.220489 0.679040 0.120548 Mn\n0.779511 0.320960 0.120548 Mn\n0.756265 0.814306 0.879574 Mn\n0.243735 0.185694 0.879574 Mn\n0.256265 0.185694 0.379574 Mn\n0.743735 0.814306 0.379574 Mn\n0.244835 0.322017 0.598016 Fe\n0.755165 0.677983 0.598016 Fe\n0.744835 0.677983 0.098016 Fe\n0.255165 0.322017 0.098016 Fe\n0.254036 0.831719 0.887956 Fe\n0.745964 0.168281 0.887956 Fe\n0.754036 0.168281 0.387956 Fe\n0.245964 0.831719 0.387956 Fe\n0.402497 0.642403 0.983837 H\n0.597503 0.357597 0.983837 H\n0.902497 0.357597 0.483837 H\n0.097503 0.642403 0.483837 H\n0.568928 0.554553 0.833733 H\n0.431072 0.445447 0.833733 H\n0.068928 0.445447 0.333733 H\n0.931072 0.554553 0.333733 H\n0.408775 0.537262 0.369947 H\n0.591225 0.462738 0.369947 H\n0.908775 0.462738 0.869947 H\n0.091225 0.537262 0.869947 H\n0.447430 0.431942 0.279410 H\n0.552570 0.568058 0.279410 H\n0.947430 0.568058 0.779410 H\n0.052570 0.431942 0.779410 H\n0.419097 0.051131 0.585121 H\n0.580903 0.948869 0.585121 H\n0.919097 0.948869 0.085121 H\n0.080903 0.051131 0.085121 H\n0.434208 0.940954 0.675876 H\n0.565792 0.059046 0.675876 H\n0.934208 0.059046 0.175876 H\n0.065792 0.940954 0.175876 H\n0.418321 0.049512 0.111694 H\n0.581679 0.950488 0.111694 H\n0.918321 0.950488 0.611694 H\n0.081679 0.049512 0.611694 H\n0.435455 0.938859 0.203044 H\n0.564545 0.061141 0.203044 H\n0.935455 0.061141 0.703044 H\n0.064545 0.938859 0.703044 H\n0.500000 0.500000 0.784667 N\n0.000000 0.500000 0.284667 N\n0.500000 0.500000 0.324273 N\n0.000000 0.500000 0.824273 N\n0.500000 0.000000 0.629919 N\n0.000000 0.000000 0.129919 N\n0.500000 0.000000 0.157874 N\n0.000000 0.000000 0.657874 N\n0.228490 0.496226 0.643438 F\n0.771510 0.503774 0.643438 F\n0.728490 0.503774 0.143438 F\n0.271510 0.496226 0.143438 F\n0.220080 0.361378 0.951909 F\n0.779920 0.638622 0.951909 F\n0.720080 0.638622 0.451909 F\n0.279920 0.361378 0.451909 F\n0.272195 0.853697 0.035450 F\n0.727805 0.146303 0.035450 F\n0.772195 0.146303 0.535450 F\n0.227805 0.853697 0.535450 F\n0.203986 0.778403 0.746890 F\n0.796014 0.221597 0.746890 F\n0.703986 0.221597 0.246890 F\n0.296014 0.778403 0.246890 F\n0.478330 0.281726 0.624164 F\n0.521670 0.718274 0.624164 F\n0.978330 0.718274 0.124164 F\n0.021670 0.281726 0.124164 F\n0.488523 0.805283 0.864372 F\n0.511477 0.194717 0.864372 F\n0.988523 0.194717 0.364372 F\n0.011477 0.805283 0.364372 F\n0.273124 0.998566 0.835449 F\n0.726876 0.001434 0.835449 F\n0.773124 0.001434 0.335449 F\n0.226876 0.998566 0.335449 F\n0.740656 0.353220 0.933542 F\n0.259344 0.646780 0.933542 F\n0.240656 0.646780 0.433542 F\n0.759344 0.353220 0.433542 F\n0.724028 0.857607 0.044995 F\n0.275972 0.142393 0.044995 F\n0.224028 0.142393 0.544995 F\n0.775972 0.857607 0.544995 F\n0.827130 0.728537 0.736621 F\n0.172870 0.271463 0.736621 F\n0.327130 0.271463 0.236621 F\n0.672870 0.728537 0.236621 F\n0.980722 0.350685 0.547374 F\n0.019278 0.649315 0.547374 F\n0.480722 0.649315 0.047374 F\n0.519278 0.350685 0.047374 F\n0.017446 0.847394 0.904174 F\n0.982554 0.152606 0.904174 F\n0.517446 0.152606 0.404174 F\n0.482554 0.847394 0.404174 F\n",
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],
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"density_atomic": 0.09078385709588212,
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"volume_molar": 6.63349294978695,
"formula_full": "Mn8 Fe8 H32 N8 F48",
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"energy": -605.08987872,
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"updated_at": "2021-11-28T01:38:24.236000Z",
"spacegroup": 30
},
{
"id": "mp-757978",
"created_at": "2022-09-04T14:41:20.679452Z",
"structure_string": "Li4 P12 W8 O52\n1.0\n19.043743 0.000000 0.000000\n0.000000 6.488985 0.000000\n0.000000 2.892018 9.386483\nLi P W O\n4 12 8 52\ndirect\n0.074889 0.815199 0.619933 Li\n0.845332 0.765613 0.029954 Li\n0.345332 0.234387 0.970046 Li\n0.574889 0.184801 0.380067 Li\n0.668203 0.908263 0.964638 P\n0.932853 0.979931 0.292962 P\n0.307423 0.755660 0.702652 P\n0.372740 0.743000 0.308734 P\n0.512098 0.408992 0.972555 P\n0.747522 0.520716 0.696793 P\n0.247522 0.479284 0.303207 P\n0.012098 0.591008 0.027445 P\n0.872740 0.257000 0.691266 P\n0.807423 0.244340 0.297348 P\n0.432853 0.020069 0.707038 P\n0.168203 0.091737 0.035362 P\n0.213171 0.933163 0.393017 W\n0.180051 0.629634 0.943785 W\n0.502760 0.867856 0.073618 W\n0.467658 0.562323 0.620303 W\n0.967658 0.437677 0.379697 W\n0.002760 0.132144 0.926382 W\n0.680051 0.370366 0.056215 W\n0.713171 0.066837 0.606983 W\n0.194139 0.935651 0.954332 O\n0.448026 0.977818 0.865423 O\n0.588637 0.917324 0.939181 O\n0.706227 0.959951 0.820693 O\n0.349274 0.973872 0.698841 O\n0.988794 0.815561 0.931504 O\n0.471130 0.878805 0.630737 O\n0.124747 0.924673 0.448410 O\n0.246467 0.830623 0.601368 O\n0.127790 0.701801 0.788045 O\n0.280498 0.657266 0.856522 O\n0.321835 0.896891 0.349045 O\n0.739420 0.757617 0.612284 O\n0.940630 0.744377 0.382426 O\n0.400063 0.846500 0.155704 O\n0.356600 0.596880 0.664275 O\n0.552650 0.803409 0.229164 O\n0.991892 0.436314 0.941406 O\n0.433669 0.670106 0.410931 O\n0.729935 0.471327 0.854962 O\n0.465104 0.456319 0.838686 O\n0.590220 0.421002 0.930074 O\n0.556994 0.549903 0.587793 O\n0.210447 0.621033 0.379728 O\n0.831234 0.474550 0.691551 O\n0.195450 0.315575 0.945204 O\n0.695450 0.684425 0.054796 O\n0.331234 0.525450 0.308449 O\n0.710447 0.378967 0.620272 O\n0.056994 0.450097 0.412207 O\n0.090220 0.578998 0.069926 O\n0.965104 0.543681 0.161314 O\n0.229935 0.528673 0.145038 O\n0.933669 0.329894 0.589069 O\n0.491892 0.563686 0.058594 O\n0.052650 0.196591 0.770836 O\n0.856600 0.403120 0.335725 O\n0.900063 0.153500 0.844296 O\n0.440630 0.255623 0.617574 O\n0.239420 0.242383 0.387716 O\n0.821835 0.103109 0.650955 O\n0.780498 0.342734 0.143478 O\n0.627790 0.298199 0.211955 O\n0.746467 0.169377 0.398632 O\n0.624747 0.075327 0.551590 O\n0.971130 0.121195 0.369263 O\n0.488794 0.184439 0.068496 O\n0.849274 0.026128 0.301159 O\n0.206227 0.040049 0.179307 O\n0.088637 0.082676 0.060819 O\n0.948026 0.022182 0.134577 O\n0.694139 0.064349 0.045668 O\n",
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"formula_full": "Li4 P12 W8 O52",
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{
"id": "mp-760024",
"created_at": "2022-09-04T14:39:17.231865Z",
"structure_string": "Na4 Ti20 O40\n1.0\n8.461252 0.000000 0.000000\n0.882579 9.479823 0.000000\n3.870286 1.080917 9.296867\nNa Ti O\n4 20 40\ndirect\n0.800122 0.800109 0.800426 Na\n0.599987 0.599868 0.600035 Na\n0.199878 0.199891 0.199574 Na\n0.400013 0.400132 0.399965 Na\n0.162261 0.958659 0.662336 Ti\n0.064626 0.666271 0.953746 Ti\n0.264215 0.865025 0.151406 Ti\n0.334669 0.737530 0.446150 Ti\n0.536368 0.936778 0.645760 Ti\n0.133711 0.536767 0.246469 Ti\n0.435516 0.642170 0.942836 Ti\n0.034551 0.241519 0.541703 Ti\n0.235568 0.442956 0.742702 Ti\n0.361432 0.156879 0.859134 Ti\n0.638568 0.843121 0.140866 Ti\n0.965449 0.758481 0.458297 Ti\n0.764432 0.557044 0.257298 Ti\n0.564484 0.357830 0.057164 Ti\n0.866289 0.463233 0.753531 Ti\n0.665331 0.262470 0.553850 Ti\n0.463632 0.063222 0.354240 Ti\n0.735785 0.134975 0.848594 Ti\n0.935374 0.333729 0.046254 Ti\n0.837739 0.041341 0.337664 Ti\n0.079274 0.816893 0.820672 O\n0.037497 0.920522 0.285845 O\n0.106828 0.837231 0.542669 O\n0.294784 0.564486 0.856542 O\n0.094215 0.363386 0.656891 O\n0.408726 0.878499 0.535052 O\n0.008908 0.478029 0.134091 O\n0.208978 0.677633 0.335027 O\n0.166661 0.282967 0.917527 O\n0.390425 0.921081 0.265992 O\n0.191594 0.719701 0.066877 O\n0.714464 0.977146 0.973700 O\n0.522941 0.779179 0.774020 O\n0.122326 0.378474 0.373760 O\n0.322478 0.579303 0.573798 O\n0.690497 0.962976 0.259467 O\n0.493130 0.762759 0.058353 O\n0.764972 0.879939 0.516288 O\n0.364481 0.479524 0.116386 O\n0.564814 0.679838 0.316599 O\n0.435186 0.320162 0.683401 O\n0.635519 0.520476 0.883614 O\n0.235028 0.120061 0.483712 O\n0.309503 0.037024 0.740533 O\n0.506870 0.237241 0.941647 O\n0.677522 0.420697 0.426202 O\n0.477059 0.220821 0.225980 O\n0.285536 0.022854 0.026300 O\n0.877674 0.621526 0.626240 O\n0.609575 0.078919 0.734008 O\n0.808406 0.280299 0.933123 O\n0.833339 0.717033 0.082473 O\n0.791022 0.322367 0.664973 O\n0.591274 0.121501 0.464948 O\n0.991092 0.521971 0.865909 O\n0.705216 0.435514 0.143458 O\n0.905785 0.636614 0.343109 O\n0.893172 0.162769 0.457331 O\n0.962503 0.079478 0.714155 O\n0.920726 0.183107 0.179328 O\n",
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"formula_full": "Na4 Ti20 O40",
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},
{
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