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{
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{
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"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.309750 0.000000 0.000000\n-2.539257 6.913180 0.000000\n-1.260220 -3.405427 9.714088\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.345865 0.933130 0.782188 Li\n0.654135 0.066870 0.217812 Li\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.251287 0.255471 0.252228 Cr\n0.748713 0.744529 0.747772 Cr\n0.848117 0.200173 0.976120 P\n0.351647 0.702311 0.474243 P\n0.151883 0.799827 0.023880 P\n0.648353 0.297689 0.525757 P\n0.961590 0.901178 0.246160 H\n0.038410 0.098822 0.753840 H\n0.434598 0.403739 0.743321 H\n0.565402 0.596261 0.256679 H\n0.772271 0.528572 0.596355 O\n0.890964 0.697035 0.074947 O\n0.868680 0.210025 0.560625 O\n0.912981 0.239330 0.131649 O\n0.087019 0.760670 0.868351 O\n0.012145 0.965918 0.686984 O\n0.987855 0.034082 0.313016 O\n0.227729 0.471428 0.403645 O\n0.109036 0.302965 0.925053 O\n0.380402 0.723562 0.064039 O\n0.131320 0.789975 0.439375 O\n0.391236 0.199270 0.582079 O\n0.283587 0.030955 0.105229 O\n0.491329 0.464344 0.180034 O\n0.508671 0.535656 0.819966 O\n0.431857 0.761619 0.632101 O\n0.568143 0.238381 0.367899 O\n0.619598 0.276438 0.935961 O\n0.608764 0.800730 0.417921 O\n0.716413 0.969045 0.894771 O\n",
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{
"id": "mp-764969",
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.077848 0.000000 0.000000\n0.000000 10.437499 0.000000\n0.000000 0.001430 14.275628\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.249294 0.996170 0.332815 Li\n0.749253 0.996938 0.000253 Li\n0.250747 0.996938 0.000253 Li\n0.750671 0.999928 0.666536 Li\n0.249329 0.999928 0.666536 Li\n0.750706 0.996170 0.332815 Li\n0.749129 0.501077 0.499616 Li\n0.250871 0.501077 0.499616 Li\n0.751205 0.502535 0.833119 Li\n0.248795 0.502535 0.833119 Li\n0.751489 0.504363 0.167376 Li\n0.248511 0.504363 0.167376 Li\n0.000000 0.218010 0.839686 Mn\n0.000000 0.218451 0.173553 Mn\n0.500000 0.281319 0.339894 Mn\n0.500000 0.281657 0.006503 Mn\n0.000000 0.218476 0.507966 Fe\n0.500000 0.279758 0.672186 Fe\n0.000000 0.724213 0.995717 Fe\n0.000000 0.720007 0.660673 Fe\n0.000000 0.722937 0.327635 Co\n0.500000 0.777024 0.160622 Co\n0.500000 0.779882 0.494460 Co\n0.500000 0.777091 0.825606 Co\n0.500000 0.089366 0.194155 P\n0.500000 0.090574 0.860195 P\n0.500000 0.092179 0.526859 P\n0.000000 0.406658 0.692776 P\n0.000000 0.408579 0.362547 P\n0.000000 0.410647 0.027582 P\n0.500000 0.597195 0.638474 P\n0.500000 0.598739 0.971669 P\n0.500000 0.598230 0.306353 P\n0.000000 0.901715 0.139142 P\n0.000000 0.901671 0.805894 P\n0.000000 0.903575 0.473304 P\n0.000000 0.039173 0.763959 O\n0.000000 0.042145 0.432548 O\n0.000000 0.039422 0.098238 O\n0.500000 0.096228 0.419443 O\n0.500000 0.094577 0.086608 O\n0.500000 0.097120 0.752636 O\n0.702120 0.160674 0.905847 O\n0.297880 0.160674 0.905847 O\n0.701886 0.164231 0.572179 O\n0.298114 0.164231 0.572179 O\n0.702356 0.159696 0.239517 O\n0.297644 0.159696 0.239517 O\n0.202486 0.338293 0.408142 O\n0.797514 0.338293 0.408142 O\n0.203043 0.336487 0.737744 O\n0.796957 0.336487 0.737744 O\n0.201947 0.340155 0.072852 O\n0.798053 0.340155 0.072852 O\n0.000000 0.401902 0.585123 O\n0.000000 0.405117 0.920199 O\n0.000000 0.402659 0.254892 O\n0.500000 0.458843 0.598992 O\n0.500000 0.460516 0.930964 O\n0.500000 0.460266 0.264796 O\n0.000000 0.545695 0.733061 O\n0.000000 0.549578 0.067844 O\n0.000000 0.547825 0.401364 O\n0.500000 0.601376 0.746459 O\n0.500000 0.601433 0.079684 O\n0.500000 0.601551 0.414063 O\n0.703867 0.668476 0.926936 O\n0.703047 0.667605 0.592780 O\n0.704356 0.668633 0.261827 O\n0.295644 0.668633 0.261827 O\n0.296133 0.668476 0.926936 O\n0.296953 0.667605 0.592780 O\n0.203624 0.831278 0.094264 O\n0.796376 0.831278 0.094264 O\n0.203347 0.830883 0.761347 O\n0.203777 0.833221 0.428051 O\n0.796653 0.830883 0.761347 O\n0.796223 0.833221 0.428051 O\n0.000000 0.899042 0.247313 O\n0.000000 0.900353 0.581268 O\n0.000000 0.899816 0.913833 O\n0.500000 0.950501 0.233782 O\n0.500000 0.951669 0.899439 O\n0.500000 0.953947 0.567632 O\n",
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{
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"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.488195 3.360782 -3.561949\n-5.488197 3.360791 3.561955\n0.274865 0.000007 7.532718\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.007154 0.992843 0.006554 Ba\n0.787949 0.212053 0.410548 Li\n0.003143 0.996858 0.507660 Al\n0.473900 0.982997 0.511349 Al\n0.017003 0.526100 0.511350 Al\n0.272178 0.727822 0.877744 P\n0.721958 0.278042 0.105930 P\n0.312511 0.687488 0.331278 H\n0.692114 0.307885 0.666946 H\n0.335812 0.664188 0.108407 O\n0.661466 0.338533 0.877127 O\n0.132365 0.867636 0.775295 O\n0.864860 0.135141 0.230336 O\n0.119708 0.510362 0.785240 O\n0.489638 0.880291 0.785239 O\n0.507625 0.122994 0.209733 O\n0.877005 0.492375 0.209732 O\n0.303601 0.696398 0.455879 O\n0.698580 0.301420 0.539999 O\n0.795583 0.967414 0.612841 O\n0.032587 0.204418 0.612841 O\n0.976562 0.792720 0.403093 O\n0.207280 0.023438 0.403092 O\n",
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{
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"structure_string": "Sr1 Ca1 B5 H2 Cl1 O10\n1.0\n6.424534 0.000000 0.000000\n3.201779 5.748892 0.000000\n3.203970 0.277179 5.911411\nSr Ca B H Cl O\n1 1 5 2 1 10\ndirect\n0.675526 0.376564 0.292742 Sr\n0.564605 0.831712 0.744706 Ca\n0.267375 0.389847 0.168104 B\n0.029225 0.354882 0.619671 B\n0.167331 0.502493 0.831931 B\n0.628885 0.276594 0.779040 B\n0.050443 0.947518 0.738972 B\n0.697800 0.898883 0.247075 H\n0.956734 0.833554 0.272340 H\n0.342804 0.864511 0.203747 Cl\n0.526490 0.335820 0.016720 O\n0.766022 0.926705 0.335844 O\n0.220303 0.386800 0.389693 O\n0.150859 0.105419 0.698084 O\n0.778542 0.410483 0.616813 O\n0.970204 0.515946 0.774622 O\n0.208863 0.721490 0.773214 O\n0.077728 0.462752 0.089235 O\n0.422929 0.313548 0.720791 O\n0.802312 0.020148 0.756755 O\n",
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{
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{
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{
"id": "mp-23777",
"created_at": "2022-09-04T14:46:27.760763Z",
"structure_string": "H32 C12 S4 N4 O12 F12\n1.0\n8.286354 0.000000 0.000000\n0.000000 9.099618 0.000000\n0.000000 0.149430 11.113542\nH C S N O F\n32 12 4 4 12 12\ndirect\n0.400773 0.333340 0.201297 H\n0.900773 0.666660 0.298703 H\n0.599227 0.666660 0.798703 H\n0.099227 0.333340 0.701297 H\n0.488300 0.168736 0.144313 H\n0.988300 0.831264 0.355687 H\n0.511700 0.831264 0.855687 H\n0.011700 0.168736 0.644313 H\n0.295110 0.231355 0.088856 H\n0.795110 0.768645 0.411144 H\n0.704890 0.768645 0.911144 H\n0.204890 0.231355 0.588856 H\n0.055705 0.214121 0.220993 H\n0.555705 0.785879 0.279007 H\n0.136381 0.127973 0.838649 H\n0.444295 0.214121 0.720993 H\n0.078877 0.133884 0.368700 H\n0.578877 0.866116 0.131300 H\n0.921123 0.866116 0.631300 H\n0.421123 0.133884 0.868700 H\n0.158987 0.313284 0.336224 H\n0.658987 0.686716 0.163776 H\n0.841013 0.686716 0.663776 H\n0.341013 0.313284 0.836224 H\n0.267030 0.031212 0.231591 H\n0.767030 0.968788 0.268409 H\n0.732970 0.968788 0.768409 H\n0.232970 0.031212 0.731591 H\n0.363619 0.127973 0.338649 H\n0.863619 0.872027 0.161351 H\n0.636381 0.872027 0.661351 H\n0.944295 0.785879 0.779007 H\n0.865472 0.795682 0.700204 C\n0.722368 0.372741 0.464361 C\n0.222368 0.627259 0.035639 C\n0.277632 0.627259 0.535639 C\n0.777632 0.372741 0.964361 C\n0.134528 0.204318 0.299796 C\n0.634528 0.795682 0.200204 C\n0.365472 0.204318 0.799796 C\n0.374931 0.223453 0.167211 C\n0.874931 0.776547 0.332789 C\n0.625069 0.776547 0.832789 C\n0.125069 0.223453 0.667211 C\n0.655291 0.176292 0.460224 S\n0.155291 0.823708 0.039776 S\n0.344709 0.823708 0.539776 S\n0.844709 0.176292 0.960224 S\n0.209727 0.136979 0.762820 N\n0.290273 0.136979 0.262820 N\n0.709727 0.863021 0.737180 N\n0.790273 0.863021 0.237180 N\n0.799899 0.132768 0.838133 O\n0.019519 0.186929 0.978769 O\n0.980481 0.813071 0.021231 O\n0.519519 0.813071 0.521231 O\n0.480481 0.186929 0.478769 O\n0.299899 0.867232 0.661867 O\n0.746076 0.106220 0.556969 O\n0.700101 0.132768 0.338133 O\n0.753924 0.106220 0.056969 O\n0.253924 0.893780 0.443031 O\n0.246076 0.893780 0.943031 O\n0.200101 0.867232 0.161867 O\n0.643666 0.455379 0.380272 F\n0.143666 0.544621 0.119728 F\n0.356334 0.544621 0.619728 F\n0.856334 0.455379 0.880272 F\n0.694415 0.431887 0.573964 F\n0.194415 0.568113 0.926036 F\n0.305585 0.568113 0.426036 F\n0.805585 0.431887 0.073964 F\n0.616357 0.384300 0.941825 F\n0.383643 0.615700 0.058175 F\n0.116357 0.615700 0.558175 F\n0.883643 0.384300 0.441825 F\n",
"nsites": 76,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 1.5469005106144473,
"density_atomic": 0.09069314310313585,
"volume": 837.990584509494,
"volume_molar": 6.640127967724801,
"formula_full": "H32 C12 S4 N4 O12 F12",
"formula_reduced": "H8C3SN(OF)3",
"formula_anonymous": "ABC3D3E3F8",
"energy": -425.46509971,
"energy_per_atom": -5.598224996184211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.23309971,
"band_gap": 5.8094,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.700000Z",
"spacegroup": 14
}
]
}