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{
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{
"id": "mp-1199562",
"created_at": "2022-09-04T14:42:45.645884Z",
"structure_string": "Na8 Tb4 P4 W4 O32\n1.0\n-3.495427 6.158585 9.129677\n3.495427 -6.158585 9.129677\n3.495427 6.158585 -9.129677\nNa Tb P W O\n8 4 4 4 32\ndirect\n0.289184 0.334826 0.930781 Na\n0.904044 0.358402 0.569219 Na\n0.595956 0.165174 0.454358 Na\n0.210816 0.141598 0.045642 Na\n0.710816 0.665174 0.069219 Na\n0.095956 0.641598 0.430781 Na\n0.404044 0.834826 0.545642 Na\n0.789184 0.858402 0.954358 Na\n0.322715 0.750000 0.072715 Tb\n0.177285 0.250000 0.427285 Tb\n0.677285 0.250000 0.927285 Tb\n0.822715 0.750000 0.572715 Tb\n0.930081 0.250000 0.180081 P\n0.569919 0.750000 0.319919 P\n0.069919 0.750000 0.819919 P\n0.430081 0.250000 0.680081 P\n0.928755 0.178755 0.750000 W\n0.571245 0.321245 0.250000 W\n0.071245 0.821245 0.250000 W\n0.428755 0.678755 0.750000 W\n0.937749 0.198432 0.271655 O\n0.426777 0.666094 0.228345 O\n0.073223 0.301568 0.239317 O\n0.562251 0.833906 0.260683 O\n0.062251 0.801568 0.728345 O\n0.573223 0.333906 0.771655 O\n0.926777 0.698432 0.760683 O\n0.437749 0.166094 0.739317 O\n0.843070 0.067996 0.927971 O\n0.640025 0.915099 0.572029 O\n0.859975 0.432004 0.275074 O\n0.656930 0.584901 0.224926 O\n0.156930 0.932004 0.072029 O\n0.359975 0.084901 0.427971 O\n0.140025 0.567996 0.724926 O\n0.343070 0.415099 0.775074 O\n0.845286 0.330115 0.933102 O\n0.897013 0.912185 0.566898 O\n0.602987 0.169885 0.015172 O\n0.654714 0.587816 0.484828 O\n0.154714 0.669885 0.066898 O\n0.102987 0.087816 0.433102 O\n0.397013 0.830115 0.984828 O\n0.345286 0.412184 0.515172 O\n0.864324 0.188345 0.585379 O\n0.102966 0.278946 0.914621 O\n0.397034 0.311655 0.175980 O\n0.635676 0.221054 0.324020 O\n0.135676 0.811655 0.414621 O\n0.897034 0.721054 0.085379 O\n0.602966 0.688345 0.824020 O\n0.364324 0.778946 0.675980 O\n",
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"formula_full": "Na8 Tb4 P4 W4 O32",
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"spacegroup": 73
},
{
"id": "mp-697222",
"created_at": "2022-09-04T14:42:43.497718Z",
"structure_string": "Rb6 Li2 Zn4 Mo8 O32\n1.0\n-6.072199 6.072199 6.035290\n6.072199 -6.072199 6.035290\n6.072199 6.072199 -6.035290\nRb Li Zn Mo O\n6 2 4 8 32\ndirect\n0.750000 0.250000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.125000 0.751713 0.126713 Rb\n0.001713 0.875000 0.626713 Rb\n0.625000 0.998287 0.873287 Rb\n0.248287 0.375000 0.373287 Rb\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500362 0.875000 0.125362 Zn\n0.125000 0.250362 0.625362 Zn\n0.749638 0.375000 0.874638 Zn\n0.625000 0.499638 0.374638 Zn\n0.160431 0.625835 0.749724 Mo\n0.660707 0.626110 0.750276 Mo\n0.875835 0.910431 0.249724 Mo\n0.374165 0.123890 0.534596 Mo\n0.089569 0.339293 0.965404 Mo\n0.373890 0.124165 0.034596 Mo\n0.589293 0.839569 0.465404 Mo\n0.876110 0.410707 0.250276 Mo\n0.992635 0.624940 0.749165 O\n0.301982 0.692564 0.949636 O\n0.004872 0.983186 0.183561 O\n0.675411 0.852308 0.116930 O\n0.493471 0.625776 0.750835 O\n0.102308 0.425411 0.616930 O\n0.735377 0.558480 0.883070 O\n0.514623 0.897692 0.323103 O\n0.307436 0.257072 0.609418 O\n0.147692 0.264623 0.823103 O\n0.942564 0.051982 0.449636 O\n0.375060 0.124224 0.367695 O\n0.441520 0.324589 0.176897 O\n0.948018 0.397654 0.890582 O\n0.574589 0.191520 0.676897 O\n0.742928 0.352346 0.050364 O\n0.257365 0.506529 0.132305 O\n0.374224 0.125060 0.867695 O\n0.874940 0.742635 0.249165 O\n0.245128 0.928689 0.478314 O\n0.647654 0.698018 0.390582 O\n0.178689 0.995128 0.978314 O\n0.756529 0.007365 0.632305 O\n0.016814 0.200376 0.021686 O\n0.507072 0.057436 0.109418 O\n0.233186 0.754872 0.683561 O\n0.450376 0.766814 0.521686 O\n0.071311 0.549624 0.316439 O\n0.808480 0.485377 0.383070 O\n0.799624 0.821311 0.816439 O\n0.875776 0.243471 0.250835 O\n0.602346 0.492928 0.550364 O\n",
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],
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"density_atomic": 0.058418878766239545,
"volume": 890.123211848615,
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"formula_full": "Rb6 Li2 Zn4 Mo8 O32",
"formula_reduced": "Rb3LiZn2(MoO4)4",
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"energy": -369.01703633,
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},
{
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"created_at": "2022-09-04T14:42:43.479784Z",
"structure_string": "Gd4 Ta12 O36\n1.0\n-5.587085 0.000000 0.000000\n-0.001291 9.706400 0.000000\n-0.000500 0.090231 -13.697020\nGd Ta O\n4 12 36\ndirect\n0.274986 0.083558 0.918208 Gd\n0.276518 0.425611 0.573790 Gd\n0.723482 0.574389 0.426210 Gd\n0.725014 0.916442 0.081792 Gd\n0.747427 0.915504 0.333166 Ta\n0.754342 0.261007 0.001425 Ta\n0.753608 0.584821 0.674400 Ta\n0.245261 0.084112 0.172169 Ta\n0.252175 0.416828 0.833881 Ta\n0.246428 0.763427 0.500913 Ta\n0.753572 0.236573 0.499087 Ta\n0.747825 0.583172 0.166119 Ta\n0.754739 0.915888 0.827831 Ta\n0.246392 0.415179 0.325600 Ta\n0.245658 0.738993 0.998575 Ta\n0.252573 0.084496 0.666834 Ta\n0.730446 0.424720 0.575049 O\n0.755110 0.751013 0.248982 O\n0.744863 0.073979 0.926288 O\n0.255137 0.926021 0.073712 O\n0.244890 0.248987 0.751018 O\n0.269554 0.575280 0.424951 O\n0.512624 0.987317 0.235765 O\n0.488081 0.310651 0.913182 O\n0.499836 0.647973 0.574009 O\n0.500164 0.352027 0.425991 O\n0.511919 0.689349 0.086818 O\n0.487376 0.012683 0.764235 O\n0.000310 0.152067 0.075599 O\n0.007641 0.492002 0.741956 O\n0.992590 0.820567 0.414935 O\n0.992359 0.507998 0.258044 O\n0.999690 0.847933 0.924401 O\n0.007410 0.179433 0.585065 O\n0.742663 0.083889 0.412805 O\n0.743496 0.419896 0.083103 O\n0.745002 0.752447 0.747731 O\n0.254998 0.247553 0.252269 O\n0.256504 0.580104 0.916897 O\n0.257337 0.916111 0.587195 O\n0.010484 0.316774 0.914449 O\n0.000322 0.643368 0.571672 O\n0.989578 0.991462 0.240137 O\n0.499732 0.851564 0.926197 O\n0.487063 0.185020 0.584782 O\n0.513075 0.508892 0.261492 O\n0.989516 0.683226 0.085551 O\n0.010422 0.008538 0.759863 O\n0.999678 0.356632 0.428328 O\n0.486925 0.491108 0.738508 O\n0.512937 0.814980 0.415218 O\n0.500268 0.148436 0.073803 O\n",
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],
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"density": 7.547921683444487,
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"formula_full": "Gd4 Ta12 O36",
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"energy": -557.35467132,
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"spacegroup": 2
},
{
"id": "mp-1046185",
"created_at": "2022-09-04T14:42:45.581594Z",
"structure_string": "Ca8 Ta8 V4 O32\n1.0\n5.526234 -0.016098 -0.079566\n-0.115678 5.831191 8.208240\n0.018254 -12.114813 3.718080\nCa Ta V O\n8 8 4 32\ndirect\n0.755459 0.582987 0.555823 Ca\n0.755459 0.582982 0.055820 Ca\n0.742187 0.416520 0.264149 Ca\n0.742184 0.416515 0.764147 Ca\n0.242246 0.416801 0.444811 Ca\n0.242245 0.416800 0.944807 Ca\n0.255411 0.583153 0.736458 Ca\n0.255406 0.583147 0.236456 Ca\n0.757935 0.224398 0.481804 Ta\n0.757940 0.224390 0.981798 Ta\n0.739683 0.775263 0.869574 Ta\n0.739691 0.775265 0.369575 Ta\n0.239682 0.775401 0.518887 Ta\n0.239688 0.775396 0.018883 Ta\n0.257901 0.224393 0.131114 Ta\n0.257911 0.224394 0.631117 Ta\n0.748797 0.999885 0.683453 V\n0.248750 0.999873 0.817335 V\n0.748792 0.999890 0.183441 V\n0.248758 0.999868 0.317345 V\n0.090623 0.141687 0.473089 O\n0.090617 0.141685 0.973089 O\n0.406872 0.857906 0.902072 O\n0.406868 0.857906 0.402073 O\n0.906833 0.857899 0.527701 O\n0.906828 0.857898 0.027700 O\n0.590749 0.141920 0.098748 O\n0.590751 0.141921 0.598750 O\n0.595866 0.114791 0.352230 O\n0.595878 0.114793 0.852237 O\n0.901612 0.884922 0.794769 O\n0.901619 0.884925 0.294767 O\n0.401574 0.884976 0.648512 O\n0.401589 0.884977 0.148519 O\n0.095910 0.114881 0.206032 O\n0.095918 0.114884 0.706028 O\n0.501166 0.362078 0.559883 O\n0.501162 0.362080 0.059886 O\n0.996484 0.637630 0.378890 O\n0.996487 0.637630 0.878890 O\n0.001153 0.362112 0.621754 O\n0.001153 0.362112 0.121756 O\n0.496455 0.637646 0.440752 O\n0.496455 0.637648 0.940756 O\n0.343898 0.370304 0.266801 O\n0.343895 0.370307 0.766797 O\n0.153675 0.629515 0.581662 O\n0.153669 0.629517 0.081665 O\n0.653744 0.629463 0.733845 O\n0.653740 0.629462 0.233841 O\n0.844036 0.370156 0.418954 O\n0.844033 0.370155 0.918957 O\n",
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],
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"formula_full": "Ca8 Ta8 V4 O32",
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{
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"structure_string": "Ni8 C20 Cl16 O8\n1.0\n7.460175 0.000000 0.000000\n-2.550346 10.550341 0.000000\n-0.094068 -0.296985 14.509059\nNi C Cl O\n8 20 16 8\ndirect\n0.910474 0.815963 0.911861 Ni\n0.760299 0.585321 0.455307 Ni\n0.212623 0.884563 0.000439 Ni\n0.089526 0.184037 0.088139 Ni\n0.239701 0.414679 0.544693 Ni\n0.910630 0.287854 0.515051 Ni\n0.787377 0.115437 0.999561 Ni\n0.089370 0.712146 0.484949 Ni\n0.808909 0.143693 0.159571 C\n0.865180 0.243751 0.095893 C\n0.369574 0.405020 0.648167 C\n0.750630 0.664828 0.920660 C\n0.630426 0.594980 0.351833 C\n0.097363 0.375443 0.429011 C\n0.265234 0.782871 0.087989 C\n0.249370 0.335172 0.079340 C\n0.141057 0.234295 0.524713 C\n0.221934 0.812808 0.400624 C\n0.778066 0.187192 0.599376 C\n0.734766 0.217129 0.912011 C\n0.869135 0.046869 0.112165 C\n0.191091 0.856307 0.840429 C\n0.858943 0.765705 0.475287 C\n0.902637 0.624557 0.570989 C\n0.130865 0.953131 0.887835 C\n0.843710 0.738547 0.571120 C\n0.134820 0.756249 0.904107 C\n0.156290 0.261453 0.428880 C\n0.177043 0.608043 0.889590 Cl\n0.701329 0.144000 0.263701 Cl\n0.842269 0.896133 0.151414 Cl\n0.802931 0.894998 0.426539 Cl\n0.916282 0.538762 0.667271 Cl\n0.083718 0.461238 0.332729 Cl\n0.298671 0.856000 0.736299 Cl\n0.300516 0.066654 0.083246 Cl\n0.699484 0.933346 0.916754 Cl\n0.157731 0.103867 0.848586 Cl\n0.678863 0.373080 0.467904 Cl\n0.197069 0.105002 0.573461 Cl\n0.321137 0.626920 0.532096 Cl\n0.822957 0.391957 0.110410 Cl\n0.226848 0.178944 0.339454 Cl\n0.773152 0.821056 0.660546 Cl\n0.308795 0.874998 0.346273 O\n0.545368 0.603878 0.287039 O\n0.351234 0.432470 0.076554 O\n0.710559 0.284971 0.855942 O\n0.289441 0.715029 0.144058 O\n0.691205 0.125002 0.653727 O\n0.454632 0.396122 0.712961 O\n0.648766 0.567530 0.923446 O\n",
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"volume": 1141.9701677078347,
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{
"id": "mp-1040904",
"created_at": "2022-09-04T14:42:43.535459Z",
"structure_string": "Mg4 Ti8 Cu8 O32\n1.0\n6.419914 0.000000 -0.116498\n0.000000 8.356836 0.000000\n-0.115897 0.000000 12.072104\nMg Ti Cu O\n4 8 8 32\ndirect\n0.113339 0.157746 0.047785 Mg\n0.886661 0.842254 0.952215 Mg\n0.886661 0.657746 0.452215 Mg\n0.113339 0.342254 0.547785 Mg\n0.098239 0.458233 0.839816 Ti\n0.098239 0.041767 0.339816 Ti\n0.612821 0.089054 0.137206 Ti\n0.901761 0.958233 0.660184 Ti\n0.387179 0.910946 0.862794 Ti\n0.387179 0.589054 0.362794 Ti\n0.612821 0.410946 0.637206 Ti\n0.901761 0.541767 0.160184 Ti\n0.765099 0.182301 0.875432 Cu\n0.373871 0.061738 0.628117 Cu\n0.626129 0.938262 0.371883 Cu\n0.234901 0.817699 0.124568 Cu\n0.765099 0.317699 0.375432 Cu\n0.373871 0.438262 0.128117 Cu\n0.234901 0.682301 0.624568 Cu\n0.626129 0.561738 0.871883 Cu\n0.031366 0.243274 0.397280 O\n0.650084 0.014603 0.604331 O\n0.192944 0.575579 0.475542 O\n0.807056 0.075579 0.024458 O\n0.031366 0.256726 0.897280 O\n0.968634 0.756726 0.602720 O\n0.092654 0.112638 0.613832 O\n0.500240 0.895762 0.141865 O\n0.500240 0.604238 0.641865 O\n0.305050 0.874895 0.708737 O\n0.694950 0.374895 0.791263 O\n0.499760 0.104238 0.858135 O\n0.907346 0.887363 0.386168 O\n0.883008 0.533170 0.308059 O\n0.417618 0.271197 0.585313 O\n0.417618 0.228803 0.085313 O\n0.116992 0.033170 0.191941 O\n0.499760 0.395762 0.358135 O\n0.116992 0.466830 0.691941 O\n0.807056 0.424421 0.524458 O\n0.650084 0.485397 0.104331 O\n0.694950 0.125105 0.291263 O\n0.968634 0.743274 0.102720 O\n0.092654 0.387362 0.113832 O\n0.192944 0.924421 0.975542 O\n0.582382 0.771197 0.914687 O\n0.349916 0.985397 0.395669 O\n0.349916 0.514603 0.895669 O\n0.907346 0.612637 0.886168 O\n0.582382 0.728803 0.414687 O\n0.305050 0.625105 0.208737 O\n0.883008 0.966830 0.808059 O\n",
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],
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"formula_full": "Mn10 H16 S2 O24",
"formula_reduced": "Mn5H8SO12",
"formula_anonymous": "AB5C8D12",
"energy": -346.57343292,
"energy_per_atom": -6.66487371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.40543292,
"band_gap": 0.1321000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 42.0010701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.999000Z",
"spacegroup": 2
}
]
}