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{
"id": "mp-559386",
"created_at": "2022-09-04T14:40:38.587460Z",
"structure_string": "Rb8 Cr20 F68\n1.0\n3.783225 -13.100614 0.000000\n3.783225 13.100614 0.000000\n0.000000 0.000000 14.935401\nRb Cr F\n8 20 68\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750262 0.249738 0.967817 Rb\n0.750262 0.249738 0.532183 Rb\n0.249738 0.750262 0.467817 Rb\n0.249738 0.750262 0.032183 Rb\n0.747508 0.252492 0.250000 Rb\n0.000000 0.000000 0.500000 Rb\n0.252492 0.747508 0.750000 Rb\n0.374994 0.130982 0.124196 Cr\n0.625006 0.869018 0.624196 Cr\n0.125263 0.372990 0.125330 Cr\n0.627010 0.874737 0.374670 Cr\n0.250644 0.252006 0.250000 Cr\n0.125263 0.372990 0.374670 Cr\n0.374994 0.130982 0.375804 Cr\n0.874737 0.627010 0.625330 Cr\n0.747994 0.749356 0.250000 Cr\n0.869018 0.625006 0.375804 Cr\n0.130982 0.374994 0.875804 Cr\n0.372990 0.125263 0.625330 Cr\n0.625006 0.869018 0.875804 Cr\n0.627010 0.874737 0.125330 Cr\n0.130982 0.374994 0.624196 Cr\n0.252006 0.250644 0.750000 Cr\n0.749356 0.747994 0.750000 Cr\n0.869018 0.625006 0.124196 Cr\n0.874737 0.627010 0.874670 Cr\n0.372990 0.125263 0.874670 Cr\n0.437735 0.154619 0.750000 F\n0.561576 0.836775 0.750000 F\n0.251149 0.153199 0.344547 F\n0.102272 0.306068 0.499190 F\n0.105035 0.485951 0.902529 F\n0.018116 0.981884 0.750000 F\n0.889355 0.110645 0.348501 F\n0.518690 0.481310 0.250000 F\n0.846801 0.748851 0.155453 F\n0.438424 0.163225 0.250000 F\n0.397735 0.012195 0.897473 F\n0.748851 0.846801 0.844547 F\n0.102272 0.306068 0.000810 F\n0.897728 0.693932 0.999190 F\n0.154619 0.437735 0.250000 F\n0.862399 0.137601 0.641065 F\n0.341845 0.241634 0.845428 F\n0.397441 0.602559 0.607019 F\n0.397735 0.012195 0.602527 F\n0.897728 0.693932 0.500810 F\n0.862399 0.137601 0.858935 F\n0.846801 0.748851 0.344547 F\n0.758366 0.658155 0.845428 F\n0.693932 0.897728 0.499190 F\n0.397441 0.602559 0.892981 F\n0.758366 0.658155 0.654572 F\n0.105035 0.485951 0.597471 F\n0.153199 0.251149 0.655453 F\n0.602265 0.987805 0.397473 F\n0.251149 0.153199 0.155453 F\n0.987805 0.602265 0.897473 F\n0.693932 0.897728 0.000810 F\n0.602559 0.397441 0.107019 F\n0.894965 0.514049 0.402529 F\n0.306068 0.102272 0.500810 F\n0.845381 0.562265 0.750000 F\n0.341845 0.241634 0.654572 F\n0.602265 0.987805 0.102527 F\n0.110645 0.889355 0.848501 F\n0.110645 0.889355 0.651499 F\n0.633409 0.366591 0.596013 F\n0.562265 0.845381 0.250000 F\n0.481310 0.518690 0.750000 F\n0.012195 0.397735 0.102527 F\n0.514049 0.894965 0.597471 F\n0.137601 0.862399 0.358935 F\n0.633409 0.366591 0.903987 F\n0.981884 0.018116 0.250000 F\n0.241634 0.341845 0.154572 F\n0.485951 0.105035 0.097471 F\n0.366591 0.633409 0.403987 F\n0.658155 0.758366 0.154572 F\n0.153199 0.251149 0.844547 F\n0.658155 0.758366 0.345428 F\n0.366591 0.633409 0.096013 F\n0.485951 0.105035 0.402529 F\n0.987805 0.602265 0.602527 F\n0.241634 0.341845 0.345428 F\n0.137601 0.862399 0.141065 F\n0.163225 0.438424 0.750000 F\n0.012195 0.397735 0.397473 F\n0.514049 0.894965 0.902529 F\n0.836775 0.561576 0.250000 F\n0.889355 0.110645 0.151499 F\n0.306068 0.102272 0.999190 F\n0.894965 0.514049 0.097471 F\n0.748851 0.846801 0.655453 F\n0.602559 0.397441 0.392981 F\n",
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"elements": [
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"Cr",
"F"
],
"chemical_system": "Cr-F-Rb",
"density": 3.382328339368701,
"density_atomic": 0.06484410918411326,
"volume": 1480.4737270339415,
"volume_molar": 9.287105391333556,
"formula_full": "Rb8 Cr20 F68",
"formula_reduced": "Rb2Cr5F17",
"formula_anonymous": "A2B5C17",
"energy": -624.1491346399999,
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"updated_at": "2021-11-28T01:35:03.596000Z",
"spacegroup": 63
},
{
"id": "mp-780661",
"created_at": "2022-09-04T14:42:49.924644Z",
"structure_string": "Li12 Fe12 W8 O48\n1.0\n9.342987 0.000000 0.000000\n0.000000 9.039017 0.000000\n0.000000 8.679952 12.556340\nLi Fe W O\n12 12 8 48\ndirect\n0.912953 0.364797 0.701378 Li\n0.484872 0.721853 0.347470 Li\n0.221150 0.000575 0.182286 Li\n0.721150 0.999425 0.317714 Li\n0.412953 0.635203 0.798622 Li\n0.984872 0.278147 0.152530 Li\n0.015128 0.721853 0.847470 Li\n0.587047 0.364797 0.201378 Li\n0.278850 0.000575 0.682286 Li\n0.778850 0.999425 0.817714 Li\n0.515128 0.278147 0.652530 Li\n0.087047 0.635203 0.298622 Li\n0.754081 0.543232 0.486827 Fe\n0.617830 0.264061 0.850907 Fe\n0.878678 0.976627 0.132734 Fe\n0.117830 0.735939 0.649093 Fe\n0.378678 0.023373 0.367266 Fe\n0.254081 0.456768 0.013173 Fe\n0.745919 0.543232 0.986827 Fe\n0.621322 0.976627 0.632734 Fe\n0.882170 0.264061 0.350907 Fe\n0.121322 0.023373 0.867266 Fe\n0.382170 0.735939 0.149093 Fe\n0.245919 0.456768 0.513173 Fe\n0.981888 0.364210 0.889129 W\n0.481888 0.635790 0.610871 W\n0.518112 0.364210 0.389129 W\n0.018112 0.635790 0.110871 W\n0.028656 0.872859 0.377935 W\n0.528656 0.127141 0.122065 W\n0.471344 0.872859 0.877935 W\n0.971344 0.127141 0.622065 W\n0.109742 0.639897 0.430372 O\n0.104568 0.178431 0.911278 O\n0.354557 0.453432 0.617333 O\n0.424073 0.890855 0.194000 O\n0.635867 0.501031 0.600515 O\n0.820811 0.275473 0.849890 O\n0.570387 0.148836 0.996119 O\n0.017591 0.887265 0.241565 O\n0.704519 0.993123 0.188552 O\n0.836410 0.774938 0.418010 O\n0.517136 0.481968 0.766372 O\n0.017136 0.518032 0.733628 O\n0.945239 0.219709 0.042950 O\n0.445239 0.780291 0.457050 O\n0.336410 0.225062 0.081990 O\n0.204519 0.006877 0.311448 O\n0.070387 0.851164 0.503881 O\n0.517591 0.112735 0.258435 O\n0.320811 0.724527 0.650110 O\n0.135867 0.498969 0.899485 O\n0.854557 0.546568 0.882667 O\n0.604568 0.821569 0.588722 O\n0.924073 0.109145 0.306000 O\n0.609742 0.360103 0.069628 O\n0.390258 0.639897 0.930372 O\n0.075927 0.890855 0.694000 O\n0.395432 0.178431 0.411278 O\n0.145443 0.453432 0.117333 O\n0.864133 0.501031 0.100515 O\n0.679189 0.275473 0.349890 O\n0.482409 0.887265 0.741565 O\n0.929613 0.148836 0.496119 O\n0.795481 0.993123 0.688552 O\n0.663590 0.774938 0.918010 O\n0.554761 0.219709 0.542950 O\n0.054761 0.780291 0.957050 O\n0.982864 0.481968 0.266372 O\n0.482864 0.518032 0.233628 O\n0.163590 0.225062 0.581990 O\n0.295481 0.006877 0.811448 O\n0.982409 0.112735 0.758435 O\n0.429613 0.851164 0.003881 O\n0.179189 0.724527 0.150110 O\n0.364133 0.498969 0.399485 O\n0.575927 0.109145 0.806000 O\n0.645443 0.546568 0.382667 O\n0.895432 0.821569 0.088722 O\n0.890258 0.360103 0.569628 O\n",
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"elements": [
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"Fe",
"W",
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],
"chemical_system": "Fe-Li-O-W",
"density": 4.685528180815634,
"density_atomic": 0.07544317760597463,
"volume": 1060.4007219555992,
"volume_molar": 7.982353012027802,
"formula_full": "Li12 Fe12 W8 O48",
"formula_reduced": "Li3Fe3(WO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -626.86485682,
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"updated_at": "2021-11-28T01:36:11.844000Z",
"spacegroup": 14
},
{
"id": "mp-694869",
"created_at": "2022-09-04T14:47:56.067740Z",
"structure_string": "Ca8 Y4 Fe12 Sn8 O48\n1.0\n11.057782 0.000000 0.000000\n-3.657610 10.468051 0.000000\n-3.690375 -5.224841 9.057721\nCa Y Fe Sn O\n8 4 12 8 48\ndirect\n0.625024 0.245410 0.373000 Ca\n0.250858 0.626183 0.877259 Ca\n0.873051 0.122886 0.248871 Ca\n0.624947 0.370371 0.753381 Ca\n0.747501 0.875187 0.623612 Ca\n0.875515 0.747894 0.124525 Ca\n0.130415 0.879157 0.747552 Ca\n0.375802 0.752800 0.627223 Ca\n0.250004 0.123729 0.374873 Y\n0.121293 0.252881 0.875286 Y\n0.367187 0.627996 0.246349 Y\n0.755827 0.377354 0.125258 Y\n0.624847 0.750384 0.875242 Fe\n0.875333 0.253062 0.626961 Fe\n0.248321 0.374115 0.626444 Fe\n0.250187 0.869364 0.125073 Fe\n0.625845 0.876050 0.249240 Fe\n0.374680 0.126517 0.751413 Fe\n0.749272 0.626239 0.374758 Fe\n0.123959 0.746324 0.370641 Fe\n0.751397 0.127164 0.874407 Fe\n0.000180 0.496603 0.003863 Fe\n0.376907 0.251929 0.126984 Fe\n0.122028 0.372983 0.245421 Fe\n0.877037 0.625255 0.754982 Sn\n0.002728 0.498898 0.496223 Sn\n0.495395 0.499077 0.496626 Sn\n0.499707 0.498875 0.999018 Sn\n0.001936 0.005283 0.003356 Sn\n0.000023 0.998415 0.499286 Sn\n0.500105 0.000623 0.501967 Sn\n0.499062 0.000355 0.999667 Sn\n0.294836 0.879508 0.977288 O\n0.032982 0.625691 0.706117 O\n0.675432 0.468365 0.591907 O\n0.412235 0.289889 0.319790 O\n0.476154 0.796836 0.879142 O\n0.206138 0.523723 0.620383 O\n0.880562 0.298643 0.477431 O\n0.396719 0.024859 0.322617 O\n0.678799 0.203552 0.583198 O\n0.020046 0.398149 0.825172 O\n0.621360 0.025275 0.204689 O\n0.618895 0.595895 0.916091 O\n0.088644 0.182022 0.211974 O\n0.289387 0.411499 0.821017 O\n0.395676 0.371112 0.573983 O\n0.877965 0.580771 0.911365 O\n0.102633 0.176787 0.473664 O\n0.821342 0.903640 0.023294 O\n0.207466 0.676161 0.087061 O\n0.924754 0.103497 0.628398 O\n0.820338 0.916809 0.295891 O\n0.575761 0.872157 0.397315 O\n0.529843 0.319469 0.907601 O\n0.103087 0.924553 0.125886 O\n0.910676 0.091178 0.880381 O\n0.474660 0.676913 0.103396 O\n0.410766 0.121999 0.593250 O\n0.180214 0.089331 0.710194 O\n0.089015 0.906663 0.377479 O\n0.801443 0.324008 0.928366 O\n0.179492 0.105769 0.975400 O\n0.901749 0.819887 0.523686 O\n0.126065 0.417689 0.095606 O\n0.590631 0.618951 0.410377 O\n0.703686 0.573737 0.176852 O\n0.371029 0.402726 0.080543 O\n0.920673 0.826853 0.794983 O\n0.377962 0.977135 0.795103 O\n0.973230 0.590147 0.179525 O\n0.597797 0.976361 0.680606 O\n0.320991 0.790300 0.411676 O\n0.122262 0.703823 0.522364 O\n0.797435 0.476077 0.374242 O\n0.529487 0.211221 0.122531 O\n0.582895 0.701251 0.678598 O\n0.318261 0.525772 0.393620 O\n0.968235 0.375119 0.285880 O\n0.703918 0.128865 0.025304 O\n",
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"formula_full": "Ca8 Y4 Fe12 Sn8 O48",
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},
{
"id": "mp-1176820",
"created_at": "2022-09-04T14:40:54.456207Z",
"structure_string": "Li4 Ca4 Fe12 Sn4 O32\n1.0\n10.999743 0.000000 0.000000\n0.000000 6.093655 0.000000\n0.000000 0.023921 9.341983\nLi Ca Fe Sn O\n4 4 12 4 32\ndirect\n0.383839 0.881860 0.000069 Li\n0.883839 0.118140 0.999931 Li\n0.135429 0.865983 0.451043 Li\n0.635429 0.134017 0.548957 Li\n0.343467 0.383328 0.989683 Ca\n0.843467 0.616672 0.010317 Ca\n0.157956 0.373900 0.494209 Ca\n0.657956 0.626100 0.505791 Ca\n0.105139 0.376378 0.812079 Fe\n0.600504 0.376092 0.830784 Fe\n0.100504 0.623908 0.169216 Fe\n0.605139 0.623622 0.187921 Fe\n0.389366 0.375849 0.315935 Fe\n0.382077 0.873003 0.314469 Fe\n0.893820 0.870893 0.340962 Fe\n0.893362 0.375839 0.338343 Fe\n0.393820 0.129107 0.659038 Fe\n0.393362 0.624161 0.661657 Fe\n0.882077 0.126997 0.685531 Fe\n0.889366 0.624151 0.684065 Fe\n0.119918 0.874092 0.807718 Sn\n0.602939 0.878402 0.832016 Sn\n0.102939 0.121598 0.167984 Sn\n0.619918 0.125908 0.192282 Sn\n0.717358 0.621911 0.779135 O\n0.712449 0.132955 0.768199 O\n0.927387 0.876310 0.834212 O\n0.924695 0.373107 0.834395 O\n0.475083 0.128154 0.870658 O\n0.475654 0.627213 0.868565 O\n0.162623 0.130934 0.953813 O\n0.156019 0.618418 0.954010 O\n0.662623 0.869066 0.046187 O\n0.656019 0.381582 0.045990 O\n0.975083 0.871846 0.129342 O\n0.975654 0.372787 0.131435 O\n0.427387 0.123690 0.165788 O\n0.424695 0.626893 0.165605 O\n0.217358 0.378089 0.220865 O\n0.212449 0.867045 0.231801 O\n0.791104 0.123116 0.275856 O\n0.782970 0.623800 0.277286 O\n0.570378 0.868888 0.331522 O\n0.572592 0.378639 0.335557 O\n0.024078 0.120564 0.373328 O\n0.022794 0.622842 0.368763 O\n0.337411 0.129636 0.450632 O\n0.339588 0.620503 0.452037 O\n0.837411 0.870364 0.549368 O\n0.839588 0.379497 0.547963 O\n0.524078 0.879436 0.626672 O\n0.522794 0.377158 0.631237 O\n0.072592 0.621361 0.664443 O\n0.070378 0.131112 0.668478 O\n0.291104 0.876884 0.724144 O\n0.282970 0.376200 0.722714 O\n",
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"formula_full": "Li4 Ca4 Fe12 Sn4 O32",
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},
{
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{
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