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{
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"elements": [
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"updated_at": "2021-11-28T01:35:37.075000Z",
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},
{
"id": "mp-680380",
"created_at": "2022-09-04T14:44:30.246014Z",
"structure_string": "Ca28 Ta28 O98\n1.0\n7.391778 0.003342 -0.643461\n-3.696634 6.433297 -0.005576\n0.016576 0.008271 42.936321\nCa Ta O\n28 28 98\ndirect\n0.023380 0.515293 0.002388 Ca\n0.717726 0.840760 0.572589 Ca\n0.638388 0.059538 0.212473 Ca\n0.554681 0.263909 0.356204 Ca\n0.224997 0.111486 0.857975 Ca\n0.253510 0.367022 0.142025 Ca\n0.841448 0.408321 0.285582 Ca\n0.127044 0.042526 0.710795 Ca\n0.122739 0.555866 0.714418 Ca\n0.907705 0.198478 0.643796 Ca\n0.775658 0.141051 0.428414 Ca\n0.847065 0.425915 0.787527 Ca\n0.877812 0.675698 0.073177 Ca\n0.746881 0.861459 0.140780 Ca\n0.223910 0.856569 0.569305 Ca\n0.331732 0.416250 0.289205 Ca\n0.260155 0.871321 0.141420 Ca\n0.512088 0.512088 0.000000 Ca\n0.729901 0.118735 0.858580 Ca\n0.712637 0.347244 0.571586 Ca\n0.720679 0.606101 0.859220 Ca\n0.992507 0.492507 0.500000 Ca\n0.840618 0.905558 0.287934 Ca\n0.512905 0.020992 0.997612 Ca\n0.617623 0.552684 0.712066 Ca\n0.287264 0.654605 0.430695 Ca\n0.602522 0.804635 0.926823 Ca\n0.268170 0.145136 0.427411 Ca\n0.130445 0.041931 0.211209 Ta\n0.135567 0.547440 0.216040 Ta\n0.830722 0.919235 0.788791 Ta\n0.379041 0.189232 0.069281 Ta\n0.920058 0.699794 0.641961 Ta\n0.650784 0.077988 0.715978 Ta\n0.494425 0.994425 0.500000 Ta\n0.057833 0.278097 0.358039 Ta\n0.772919 0.606803 0.428377 Ta\n0.558618 0.773777 0.358856 Ta\n0.058548 0.774127 0.356081 Ta\n0.753696 0.376026 0.144195 Ta\n0.971329 0.971329 0.000000 Ta\n0.418046 0.702467 0.643919 Ta\n0.991741 0.991058 0.498108 Ta\n0.328579 0.415316 0.781476 Ta\n0.178426 0.344541 0.571623 Ta\n0.633840 0.547103 0.218524 Ta\n0.119951 0.309760 0.930719 Ta\n0.362010 0.934806 0.284022 Ta\n0.331401 0.919527 0.783960 Ta\n0.492949 0.493632 0.501892 Ta\n0.620599 0.312199 0.929373 Ta\n0.231831 0.609501 0.855805 Ta\n0.382826 0.691226 0.070627 Ta\n0.882455 0.190264 0.071759 Ta\n0.118505 0.810696 0.928241 Ta\n0.414920 0.199762 0.641144 Ta\n0.150882 0.376848 0.884848 O\n0.011391 0.234099 0.310914 O\n0.386822 0.689118 0.493604 O\n0.411454 0.610964 0.205451 O\n0.617065 0.743420 0.404022 O\n0.930225 0.902336 0.453378 O\n0.405513 0.206003 0.794549 O\n0.927366 0.461593 0.839423 O\n0.892221 0.932446 0.834016 O\n0.479518 0.488509 0.062880 O\n0.641175 0.577788 0.263548 O\n0.712377 0.795784 0.637056 O\n0.054405 0.029936 0.915547 O\n0.344269 0.838993 0.371805 O\n0.931006 0.200133 0.593112 O\n0.114389 0.138858 0.084453 O\n0.102746 0.248277 0.975176 O\n0.104522 0.858086 0.973729 O\n0.905483 0.182576 0.695333 O\n0.528638 0.771173 0.875266 O\n0.487242 0.210149 0.304667 O\n0.925687 0.707012 0.595682 O\n0.814520 0.612994 0.920812 O\n0.376628 0.426963 0.656993 O\n0.070493 0.261501 0.225439 O\n0.817873 0.209499 0.921857 O\n0.940546 0.469566 0.351009 O\n0.843912 0.455490 0.226074 O\n0.884356 0.130793 0.026271 O\n0.486507 0.808509 0.314349 O\n0.390640 0.667099 0.117443 O\n0.036062 0.845054 0.774561 O\n0.633847 0.020788 0.796275 O\n0.005848 0.750147 0.401506 O\n0.356864 0.473282 0.351151 O\n0.444523 0.996005 0.453346 O\n0.215823 0.633615 0.261460 O\n0.697907 0.852808 0.977619 O\n0.637642 0.501771 0.170423 O\n0.653105 0.244467 0.057507 O\n0.636808 0.612382 0.787789 O\n0.107272 0.798437 0.311813 O\n0.607021 0.337894 0.406888 O\n0.425685 0.014019 0.936796 O\n0.287642 0.896016 0.078143 O\n0.942178 0.503493 0.449433 O\n0.492000 0.266034 0.115152 O\n0.613354 0.031510 0.263615 O\n0.186960 0.595598 0.942493 O\n0.033957 0.211786 0.783765 O\n0.054060 0.492745 0.550567 O\n0.542659 0.991177 0.546654 O\n0.339398 0.213043 0.595978 O\n0.372154 0.954363 0.738540 O\n0.692182 0.893708 0.079188 O\n0.769970 0.719635 0.343007 O\n0.602558 0.299817 0.507200 O\n0.448958 0.476848 0.546622 O\n0.208488 0.268142 0.486482 O\n0.875189 0.720288 0.022381 O\n0.544646 0.515940 0.456146 O\n0.077223 0.488889 0.063204 O\n0.122131 0.005713 0.648849 O\n0.895908 0.653372 0.124734 O\n0.374980 0.718050 0.024353 O\n0.024109 0.464167 0.171197 O\n0.195513 0.893218 0.506396 O\n0.824593 0.849019 0.212211 O\n0.098430 0.058205 0.165984 O\n0.428021 0.250192 0.216235 O\n0.273102 0.127571 0.024824 O\n0.792618 0.095359 0.492800 O\n0.767895 0.349739 0.736385 O\n0.162401 0.991019 0.258383 O\n0.467189 0.972464 0.628195 O\n0.622170 0.087943 0.160577 O\n0.710996 0.396297 0.634544 O\n0.331348 0.467219 0.829577 O\n0.425629 0.416638 0.937120 O\n0.059794 0.088500 0.543854 O\n0.229417 0.617838 0.773926 O\n0.224513 0.837572 0.203725 O\n0.118558 0.589538 0.648991 O\n0.158728 0.075322 0.362944 O\n0.149942 0.773592 0.884592 O\n0.348641 0.604341 0.598494 O\n0.781660 0.722005 0.513518 O\n0.549656 0.273197 0.882557 O\n0.292970 0.852911 0.828803 O\n0.732636 0.904019 0.741617 O\n0.923184 0.700476 0.689086 O\n0.314241 0.377627 0.736452 O\n0.111330 0.330004 0.404318 O\n0.693697 0.350627 0.975647 O\n0.761753 0.076452 0.365456 O\n0.494160 0.172158 0.685651 O\n0.889000 0.265350 0.115408 O\n0.486624 0.795459 0.688187 O\n",
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},
{
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"updated_at": "2021-11-28T01:37:36.057000Z",
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{
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:42.554000Z",
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},
{
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F\n0.443588 0.428684 0.719334 F\n0.556412 0.928684 0.780666 F\n0.556412 0.571316 0.280666 F\n0.443588 0.071316 0.219334 F\n",
"nsites": 196,
"nelements": 4,
"elements": [
"K",
"Tc",
"O",
"F"
],
"chemical_system": "F-K-O-Tc",
"density": 3.2984837099582274,
"density_atomic": 0.060789115606447494,
"volume": 3224.2614166147137,
"volume_molar": 9.906610254025923,
"formula_full": "K8 Tc36 O108 F44",
"formula_reduced": "K2Tc9O27F11",
"formula_anonymous": "A2B9C11D27",
"energy": -1403.41438521,
"energy_per_atom": -7.160277475561225,
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"band_gap": 2.6543,
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"total_magnetization": 0.049044,
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"updated_at": "2021-11-28T01:36:14.584000Z",
"spacegroup": 14
},
{
"id": "mp-650695",
"created_at": "2022-09-04T14:42:37.888418Z",
"structure_string": "Os16 Pt8 C72 O72\n1.0\n10.487632 0.000000 0.000000\n0.000000 15.724587 0.000000\n0.000000 0.000000 17.963731\nOs Pt C O\n16 8 72 72\ndirect\n0.237261 0.316936 0.282878 Os\n0.179778 0.818110 0.272273 Os\n0.768954 0.969197 0.122105 Os\n0.179778 0.681890 0.772273 Os\n0.633942 0.381570 0.075019 Os\n0.737261 0.816936 0.217122 Os\n0.633942 0.118430 0.575019 Os\n0.679778 0.318110 0.227727 Os\n0.133942 0.618430 0.924981 Os\n0.268954 0.469197 0.377895 Os\n0.679778 0.181890 0.727727 Os\n0.268954 0.030803 0.877895 Os\n0.237261 0.183064 0.782878 Os\n0.768954 0.530803 0.622105 Os\n0.133942 0.881570 0.424981 Os\n0.737261 0.683064 0.717122 Os\n0.978002 0.598093 0.686560 Pt\n0.978002 0.901907 0.186560 Pt\n0.433578 0.362260 0.169295 Pt\n0.433578 0.137740 0.669295 Pt\n0.478002 0.098093 0.813440 Pt\n0.933578 0.637740 0.830705 Pt\n0.478002 0.401907 0.313440 Pt\n0.933578 0.862260 0.330705 Pt\n0.135544 0.105074 0.721770 C\n0.726426 0.774643 0.788026 C\n0.092528 0.006026 0.895569 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C\n0.695499 0.286215 0.330339 C\n0.576051 0.465189 0.378597 C\n0.856812 0.753742 0.153598 C\n0.126280 0.429028 0.872912 O\n0.213227 0.330981 0.670961 O\n0.484859 0.493619 0.593790 O\n0.910580 0.121948 0.517739 O\n0.711132 0.236819 0.891190 O\n0.567692 0.938049 0.312594 O\n0.754467 0.603227 0.958295 O\n0.637200 0.505727 0.419483 O\n0.637200 0.994273 0.919483 O\n0.794348 0.424574 0.767957 O\n0.254467 0.396773 0.041705 O\n0.984859 0.993619 0.906210 O\n0.294348 0.924574 0.732043 O\n0.067692 0.438049 0.187406 O\n0.067692 0.061951 0.687406 O\n0.415333 0.290130 0.885739 O\n0.910580 0.378052 0.017739 O\n0.376284 0.882132 0.969628 O\n0.425745 0.738792 0.335130 O\n0.713227 0.669019 0.329039 O\n0.213227 0.169019 0.170961 O\n0.810851 0.007537 0.759913 O\n0.567692 0.561951 0.812594 O\n0.876284 0.117868 0.030372 O\n0.425745 0.761208 0.835130 O\n0.126280 0.070972 0.372912 O\n0.515550 0.345061 0.705179 O\n0.410580 0.878052 0.482261 O\n0.274594 0.167912 0.003693 O\n0.254467 0.103227 0.541705 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O\n0.754467 0.896773 0.458295 O\n0.794348 0.075426 0.267957 O\n0.626280 0.929028 0.627088 O\n0.084923 0.809030 0.962750 O\n0.137200 0.494273 0.580517 O\n0.006383 0.552596 0.067337 O\n0.274594 0.332088 0.503693 O\n0.410580 0.621948 0.982261 O\n0.584923 0.190970 0.037250 O\n",
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"elements": [
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],
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"density": 3.711287933204147,
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"formula_full": "Os16 Pt8 C72 O72",
"formula_reduced": "Os2Pt(CO)9",
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"energy": -1402.99504635,
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"updated_at": "2021-11-28T01:36:04.175000Z",
"spacegroup": 33
}
]
}