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{
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{
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"structure_string": "Li18 V6 P16 O58\n1.0\n9.907955 0.000000 0.000000\n-4.933992 8.603553 0.000000\n-0.044079 -0.020234 13.708567\nLi V P O\n18 6 16 58\ndirect\n0.658682 0.764669 0.064875 Li\n0.668829 0.901872 0.562545 Li\n0.232373 0.330747 0.561516 Li\n0.316784 0.654923 0.376721 Li\n0.333832 0.666863 0.879587 Li\n0.101962 0.341963 0.071884 Li\n0.233290 0.892664 0.065162 Li\n0.901594 0.241528 0.426251 Li\n0.014714 0.436634 0.255952 Li\n0.097425 0.766579 0.561550 Li\n0.770796 0.094156 0.935102 Li\n0.906385 0.675956 0.935103 Li\n0.666121 0.333128 0.618757 Li\n0.768173 0.665803 0.434046 Li\n0.333343 0.100522 0.434285 Li\n0.324726 0.229871 0.934986 Li\n0.999643 0.000449 0.000090 Li\n0.002444 0.000679 0.493906 Li\n0.001704 0.565839 0.749069 V\n0.565055 0.998584 0.749247 V\n0.685038 0.331875 0.131461 V\n0.428577 0.994266 0.253028 V\n0.563431 0.566782 0.252486 V\n0.433686 0.435089 0.749263 V\n0.683583 0.773214 0.844789 P\n0.683795 0.912261 0.345555 P\n0.227361 0.316722 0.346373 P\n0.335886 0.666267 0.122281 P\n0.333752 0.666821 0.622408 P\n0.089722 0.315642 0.845174 P\n0.910352 0.226133 0.654926 P\n0.226811 0.910188 0.844632 P\n0.775963 0.090987 0.153233 P\n0.090283 0.769828 0.347176 P\n0.907287 0.686101 0.154992 P\n0.661724 0.328897 0.375302 P\n0.667160 0.333281 0.878525 P\n0.772756 0.683276 0.655544 P\n0.315675 0.089556 0.655587 P\n0.318251 0.223492 0.154435 P\n0.767371 0.771297 0.566230 O\n0.674946 0.753953 0.345275 O\n0.762483 0.990971 0.065626 O\n0.672403 0.922081 0.843898 O\n0.520676 0.630073 0.834165 O\n0.490419 0.677877 0.163719 O\n0.372714 0.480696 0.335499 O\n0.230266 0.232853 0.065780 O\n0.250528 0.328233 0.844126 O\n0.486337 0.810617 0.662388 O\n0.519788 0.891898 0.336288 O\n0.324502 0.513794 0.661935 O\n0.349409 0.682602 0.012047 O\n0.335526 0.667721 0.512637 O\n0.195585 0.517138 0.157320 O\n0.370314 0.890551 0.833896 O\n0.328968 0.812304 0.163243 O\n0.079414 0.323383 0.345780 O\n0.999452 0.213459 0.750463 O\n0.003455 0.230068 0.566099 O\n0.998333 0.224159 0.934304 O\n0.109155 0.478920 0.835073 O\n0.189138 0.675254 0.661524 O\n0.911498 0.254282 0.146611 O\n0.112610 0.630902 0.340678 O\n0.245169 0.925172 0.343806 O\n0.783370 0.004002 0.249239 O\n0.776615 0.006783 0.433674 O\n0.226888 0.996046 0.566459 O\n0.750172 0.078248 0.655137 O\n0.889156 0.369568 0.667382 O\n0.078416 0.750018 0.843803 O\n0.797869 0.316871 0.333608 O\n0.881238 0.518251 0.159037 O\n0.002019 0.776107 0.066334 O\n0.995728 0.775650 0.433784 O\n0.996293 0.777407 0.250313 O\n0.921583 0.671840 0.655284 O\n0.674322 0.188130 0.844426 O\n0.626836 0.111835 0.164161 O\n0.811994 0.485428 0.844674 O\n0.665446 0.332681 0.992509 O\n0.654900 0.332367 0.485559 O\n0.670581 0.483493 0.334993 O\n0.480041 0.110310 0.668197 O\n0.504691 0.187491 0.335046 O\n0.747111 0.674278 0.154945 O\n0.786425 0.785767 0.750480 O\n0.774626 0.771993 0.934317 O\n0.630019 0.519408 0.668240 O\n0.514712 0.326100 0.843919 O\n0.490683 0.363317 0.161939 O\n0.328132 0.074458 0.152273 O\n0.227952 0.001626 0.934389 O\n0.213709 0.000852 0.750572 O\n0.327024 0.249392 0.655565 O\n0.236940 0.227142 0.434313 O\n0.224780 0.218775 0.249215 O\n",
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"formula_full": "Li18 V6 P16 O58",
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"updated_at": "2021-11-28T01:39:13.806000Z",
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{
"id": "mp-5251",
"created_at": "2022-09-04T14:47:41.329605Z",
"structure_string": "Ca16 C4 N16\n1.0\n3.574556 0.000000 0.000000\n0.000000 11.462554 0.000000\n0.000000 0.000000 14.050608\nCa C N\n16 4 16\ndirect\n0.250000 0.638501 0.261312 Ca\n0.750000 0.361499 0.738688 Ca\n0.250000 0.138501 0.238688 Ca\n0.750000 0.861499 0.761312 Ca\n0.250000 0.875787 0.382715 Ca\n0.750000 0.124213 0.617285 Ca\n0.250000 0.375787 0.117285 Ca\n0.750000 0.624213 0.882715 Ca\n0.250000 0.379959 0.540448 Ca\n0.750000 0.620041 0.459552 Ca\n0.250000 0.879959 0.959552 Ca\n0.750000 0.120041 0.040448 Ca\n0.250000 0.615692 0.670025 Ca\n0.750000 0.384308 0.329975 Ca\n0.250000 0.115692 0.829975 Ca\n0.750000 0.884308 0.170025 Ca\n0.250000 0.861189 0.586208 C\n0.750000 0.138811 0.413792 C\n0.250000 0.361189 0.913792 C\n0.750000 0.638811 0.086208 C\n0.250000 0.954166 0.632015 N\n0.750000 0.045834 0.367985 N\n0.250000 0.454166 0.867985 N\n0.750000 0.545834 0.132015 N\n0.250000 0.768760 0.539969 N\n0.750000 0.231240 0.460031 N\n0.250000 0.268760 0.960031 N\n0.750000 0.731240 0.039969 N\n0.250000 0.499151 0.384095 N\n0.750000 0.500849 0.615905 N\n0.250000 0.999151 0.115905 N\n0.750000 0.000849 0.884095 N\n0.750000 0.266066 0.185867 N\n0.250000 0.733934 0.814133 N\n0.750000 0.766066 0.314133 N\n0.250000 0.233934 0.685867 N\n",
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{
"id": "mp-556214",
"created_at": "2022-09-04T14:39:20.809506Z",
"structure_string": "Ca8 B32 O56\n1.0\n9.971073 0.000000 0.000000\n0.000000 7.914917 0.000000\n0.000000 7.485635 12.479140\nCa B O\n8 32 56\ndirect\n0.115010 0.488595 0.844882 Ca\n0.917287 0.857712 0.437500 Ca\n0.884990 0.511405 0.155118 Ca\n0.417287 0.142288 0.062500 Ca\n0.582713 0.857712 0.937500 Ca\n0.384990 0.488595 0.344882 Ca\n0.615010 0.511405 0.655118 Ca\n0.082713 0.142288 0.562500 Ca\n0.671493 0.224592 0.368949 B\n0.569421 0.416165 0.182078 B\n0.171493 0.775408 0.131051 B\n0.708616 0.369306 0.052605 B\n0.208616 0.630694 0.447395 B\n0.291384 0.630694 0.947395 B\n0.430579 0.583835 0.817922 B\n0.914489 0.209078 0.035632 B\n0.414489 0.790922 0.464368 B\n0.392302 0.199190 0.653609 B\n0.069421 0.583835 0.317922 B\n0.109761 0.275210 0.302946 B\n0.320874 0.276463 0.208900 B\n0.390239 0.275210 0.802946 B\n0.609761 0.724790 0.197054 B\n0.085511 0.790922 0.964368 B\n0.328507 0.775408 0.631051 B\n0.890239 0.724790 0.697054 B\n0.107698 0.199190 0.153609 B\n0.679126 0.723537 0.791100 B\n0.820874 0.723537 0.291100 B\n0.930579 0.416165 0.682078 B\n0.791384 0.369306 0.552605 B\n0.828507 0.224592 0.868949 B\n0.607698 0.800810 0.346391 B\n0.708442 0.062380 0.041639 B\n0.208442 0.937620 0.458361 B\n0.179126 0.276463 0.708900 B\n0.585511 0.209078 0.535632 B\n0.791558 0.062380 0.541639 B\n0.892302 0.800810 0.846391 B\n0.291558 0.937620 0.958361 B\n0.553368 0.809519 0.428896 O\n0.423539 0.718220 0.582936 O\n0.720203 0.111718 0.927584 O\n0.026658 0.426680 0.302269 O\n0.053368 0.190481 0.071104 O\n0.748234 0.812679 0.338522 O\n0.668404 0.282088 0.262367 O\n0.336184 0.966922 0.408427 O\n0.653634 0.374488 0.545348 O\n0.147816 0.496698 0.423776 O\n0.526658 0.573320 0.197731 O\n0.038788 0.229337 0.225942 O\n0.047807 0.303582 0.678732 O\n0.388032 0.101297 0.910848 O\n0.748093 0.654892 0.735185 O\n0.163816 0.966922 0.908427 O\n0.153634 0.625512 0.954652 O\n0.251766 0.187321 0.661478 O\n0.352184 0.496698 0.923776 O\n0.461212 0.229337 0.725942 O\n0.473342 0.426680 0.802269 O\n0.952193 0.696418 0.321268 O\n0.363746 0.763623 0.959918 O\n0.248234 0.187321 0.161478 O\n0.331596 0.717912 0.737633 O\n0.888032 0.898703 0.589152 O\n0.779797 0.111718 0.427584 O\n0.636254 0.236377 0.040082 O\n0.076461 0.718220 0.082936 O\n0.452193 0.303582 0.178732 O\n0.973342 0.573320 0.697731 O\n0.751907 0.654892 0.235185 O\n0.836184 0.033078 0.091573 O\n0.831596 0.282088 0.762367 O\n0.663816 0.033078 0.591573 O\n0.961212 0.770663 0.774058 O\n0.251907 0.345108 0.264815 O\n0.168404 0.717912 0.237633 O\n0.576461 0.281780 0.417064 O\n0.446632 0.190481 0.571104 O\n0.611968 0.898703 0.089152 O\n0.111968 0.101297 0.410848 O\n0.547807 0.696418 0.821268 O\n0.946632 0.809519 0.928896 O\n0.923539 0.281780 0.917064 O\n0.751766 0.812679 0.838522 O\n0.538788 0.770663 0.274058 O\n0.346366 0.625512 0.454652 O\n0.647816 0.503302 0.076224 O\n0.220203 0.888282 0.572416 O\n0.852184 0.503302 0.576224 O\n0.863746 0.236377 0.540082 O\n0.248093 0.345108 0.764815 O\n0.136254 0.763623 0.459918 O\n0.279797 0.888282 0.072416 O\n0.846366 0.374488 0.045348 O\n",
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{
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"id": "mp-1211959",
"created_at": "2022-09-04T14:46:00.002891Z",
"structure_string": "K4 Mn2 O2 F10\n1.0\n8.198877 0.000000 0.000000\n0.000000 6.099894 0.000000\n0.000000 0.773256 6.154193\nK Mn O F\n4 2 2 10\ndirect\n0.250000 0.076958 0.478852 K\n0.750000 0.923042 0.521148 K\n0.250000 0.506151 0.918934 K\n0.750000 0.493849 0.081066 K\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.561151 0.450091 O\n0.750000 0.438849 0.549909 O\n0.471057 0.234893 0.168303 F\n0.528943 0.765107 0.831697 F\n0.971057 0.765107 0.831697 F\n0.028943 0.234893 0.168303 F\n0.992456 0.799961 0.257948 F\n0.007544 0.200039 0.742052 F\n0.492456 0.200039 0.742052 F\n0.507544 0.799961 0.257948 F\n0.250000 0.961527 0.976692 F\n0.750000 0.038473 0.023308 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Mn",
"O",
"F"
],
"chemical_system": "F-K-Mn-O",
"density": 2.634180106837404,
"density_atomic": 0.05848233899306582,
"volume": 307.7852272997193,
"volume_molar": 10.297366459152803,
"formula_full": "K4 Mn2 O2 F10",
"formula_reduced": "K2MnOF5",
"formula_anonymous": "ABC2D5",
"energy": -95.18347918,
"energy_per_atom": -5.287971065555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.85347918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.096531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.935000Z",
"spacegroup": 11
}
]
}