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{
"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
"structure_string": "P4 Ru16 C60 O56 F12\n1.0\n10.024298 0.000000 0.000000\n-3.640026 16.204213 0.000000\n-3.131498 -6.315368 15.367241\nP Ru C O F\n4 16 60 56 12\ndirect\n0.219230 0.539844 0.741918 P\n0.780770 0.460156 0.258082 P\n0.196584 0.950844 0.205538 P\n0.803416 0.049156 0.794462 P\n0.180553 0.582230 0.884622 Ru\n0.896958 0.606327 0.362821 Ru\n0.819447 0.417770 0.115378 Ru\n0.393622 0.013010 0.162395 Ru\n0.226429 0.401461 0.810685 Ru\n0.943615 0.955674 0.736446 Ru\n0.056385 0.044326 0.263554 Ru\n0.773571 0.598539 0.189315 Ru\n0.374664 0.126034 0.330805 Ru\n0.399394 0.945101 0.297888 Ru\n0.606378 0.986990 0.837605 Ru\n0.404273 0.476609 0.717091 Ru\n0.600606 0.054899 0.702112 Ru\n0.625336 0.873966 0.669195 Ru\n0.103042 0.393673 0.637179 Ru\n0.595727 0.523391 0.282909 Ru\n0.401376 0.830791 0.230027 C\n0.372476 0.083975 0.426787 C\n0.586367 0.095916 0.906769 C\n0.205423 0.632987 0.701196 C\n0.377297 0.165893 0.230942 C\n0.092630 0.609733 0.392114 C\n0.005011 0.147842 0.329604 C\n0.807220 0.602214 0.082007 C\n0.331456 0.898497 0.377183 C\n0.413633 0.904084 0.093231 C\n0.901539 0.729371 0.421785 C\n0.673201 0.770080 0.608000 C\n0.063002 0.998810 0.357440 C\n0.593415 0.071684 0.180748 C\n0.465908 0.371340 0.670676 C\n0.930530 0.160041 0.877832 C\n0.406585 0.928316 0.819252 C\n0.598624 0.169209 0.769973 C\n0.387863 0.630441 0.935543 C\n0.422639 0.434039 0.208399 C\n0.069470 0.839959 0.122168 C\n0.566993 0.483995 0.372672 C\n0.977386 0.521941 0.825911 C\n0.575978 0.176560 0.376780 C\n0.794577 0.367013 0.298804 C\n0.627524 0.916025 0.573213 C\n0.872452 0.579422 0.460719 C\n0.696030 0.969008 0.938004 C\n0.061617 0.088690 0.169716 C\n0.249953 0.286327 0.765454 C\n0.622703 0.834107 0.769058 C\n0.433007 0.516005 0.627328 C\n0.018211 0.345593 0.747816 C\n0.750047 0.713673 0.234546 C\n0.326799 0.229920 0.392000 C\n0.424022 0.823440 0.623220 C\n0.994989 0.852158 0.670396 C\n0.938383 0.911310 0.830284 C\n0.844559 0.303392 0.105196 C\n0.303970 0.030992 0.061996 C\n0.842183 0.416985 0.002959 C\n0.155441 0.696608 0.894804 C\n0.435372 0.450104 0.860662 C\n0.868911 0.962544 0.201766 C\n0.564628 0.549896 0.139338 C\n0.394534 0.014999 0.653086 C\n0.022614 0.478059 0.174089 C\n0.907370 0.390267 0.607886 C\n0.612137 0.369559 0.064457 C\n0.534092 0.628660 0.329324 C\n0.668544 0.101503 0.622817 C\n0.605466 0.985001 0.346914 C\n0.981789 0.654407 0.252184 C\n0.157817 0.583015 0.997041 C\n0.127548 0.420578 0.539281 C\n0.131089 0.037456 0.798234 C\n0.577361 0.565961 0.791601 C\n0.192780 0.397786 0.917993 C\n0.936998 0.001190 0.642560 C\n0.098461 0.270629 0.578215 C\n0.972754 0.208794 0.366804 O\n0.098965 0.198079 0.542796 O\n0.865420 0.565985 0.523197 O\n0.143191 0.585064 0.063763 O\n0.737712 0.784560 0.260956 O\n0.057104 0.969088 0.410050 O\n0.315358 0.380220 0.166356 O\n0.262288 0.215440 0.739044 O\n0.096994 0.696944 0.260378 O\n0.500549 0.308468 0.641432 O\n0.210774 0.612300 0.413278 O\n0.596255 0.240559 0.808657 O\n0.696947 0.209429 0.408982 O\n0.499451 0.691532 0.358568 O\n0.857138 0.490707 0.791630 O\n0.027246 0.791206 0.633196 O\n0.243898 0.086390 0.834744 O\n0.618371 0.781355 0.801338 O\n0.756102 0.913610 0.165256 O\n0.508370 0.662348 0.968682 O\n0.171436 0.389212 0.980263 O\n0.943080 0.886650 0.886829 O\n0.142862 0.509293 0.208370 O\n0.253550 0.037519 0.997657 O\n0.307893 0.295100 0.432983 O\n0.861811 0.235748 0.100872 O\n0.403745 0.759441 0.191343 O\n0.856809 0.414936 0.936237 O\n0.828564 0.610788 0.019737 O\n0.903006 0.303056 0.739622 O\n0.454220 0.537416 0.092162 O\n0.138189 0.764252 0.899128 O\n0.901035 0.801921 0.457204 O\n0.429455 0.840228 0.046571 O\n0.712559 0.104441 0.189055 O\n0.789226 0.387700 0.586722 O\n0.293656 0.868548 0.425345 O\n0.375504 0.084928 0.496379 O\n0.134580 0.434015 0.476803 O\n0.381629 0.218645 0.198662 O\n0.545780 0.462584 0.907838 O\n0.303053 0.790571 0.591018 O\n0.570545 0.159772 0.953429 O\n0.706344 0.131452 0.574655 O\n0.942896 0.030912 0.589950 O\n0.746450 0.962481 0.002343 O\n0.271598 0.993823 0.627076 O\n0.491630 0.337652 0.031318 O\n0.684642 0.619780 0.833644 O\n0.624496 0.915072 0.503621 O\n0.541162 0.455615 0.424215 O\n0.728402 0.006177 0.372924 O\n0.056920 0.113350 0.113171 O\n0.692107 0.704900 0.567017 O\n0.287441 0.895559 0.810945 O\n0.458838 0.544385 0.575785 O\n0.137826 0.779614 0.088493 F\n0.690921 0.288381 0.246027 F\n0.988783 0.850191 0.053696 F\n0.011217 0.149809 0.946304 F\n0.976359 0.800734 0.158859 F\n0.862174 0.220386 0.911507 F\n0.023641 0.199266 0.841141 F\n0.781206 0.385119 0.381194 F\n0.077339 0.649351 0.700975 F\n0.218794 0.614881 0.618806 F\n0.309079 0.711619 0.753973 F\n0.922661 0.350649 0.299025 F\n",
"nsites": 148,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3852485558402585,
"density_atomic": 0.05929033458390702,
"volume": 2496.1910071624247,
"volume_molar": 10.15703622228263,
"formula_full": "P4 Ru16 C60 O56 F12",
"formula_reduced": "PRu4C15O14F3",
"formula_anonymous": "AB3C4D14E15",
"energy": -1178.32186653,
"energy_per_atom": -7.961634233310812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1134.30586653,
"band_gap": 2.823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1571901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
},
{
"id": "mp-1029784",
"created_at": "2022-09-04T14:46:19.036626Z",
"structure_string": "Rb2 C1 N2\n1.0\n3.041290 3.076475 0.000000\n-3.041290 3.076475 0.000000\n0.000000 2.027082 5.758189\nRb C N\n2 1 2\ndirect\n0.177803 0.177803 0.711040 Rb\n0.822197 0.822197 0.288960 Rb\n0.500000 0.500000 0.000000 C\n0.650386 0.650386 0.803616 N\n0.349614 0.349614 0.196384 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"C",
"N"
],
"chemical_system": "C-N-Rb",
"density": 3.251033623795296,
"density_atomic": 0.046402659144741766,
"volume": 107.75244548817172,
"volume_molar": 12.97800787927994,
"formula_full": "Rb2 C1 N2",
"formula_reduced": "Rb2CN2",
"formula_anonymous": "AB2C2",
"energy": -30.73080328,
"energy_per_atom": -6.146160656,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -30.00880328,
"band_gap": 2.8228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.345000Z",
"spacegroup": 12
},
{
"id": "mp-697850",
"created_at": "2022-09-04T14:43:59.281959Z",
"structure_string": "Li8 Cr4 P16 O48\n1.0\n10.159209 0.000000 0.000000\n0.000000 9.400030 0.000000\n0.000000 0.310534 9.466274\nLi Cr P O\n8 4 16 48\ndirect\n0.674566 0.605717 0.500839 Li\n0.177518 0.105254 0.995542 Li\n0.322482 0.105254 0.495542 Li\n0.825434 0.605717 0.000839 Li\n0.325434 0.394283 0.499161 Li\n0.677518 0.894746 0.504458 Li\n0.822482 0.894746 0.004458 Li\n0.174566 0.394283 0.999161 Li\n0.689620 0.252937 0.482047 Cr\n0.310380 0.747063 0.517953 Cr\n0.189620 0.747063 0.017953 Cr\n0.810380 0.252937 0.982047 Cr\n0.599675 0.732327 0.802535 P\n0.397374 0.511058 0.798215 P\n0.537610 0.238223 0.771971 P\n0.962390 0.238223 0.271971 P\n0.099675 0.267673 0.697465 P\n0.890561 0.040979 0.706373 P\n0.462390 0.761777 0.228029 P\n0.109439 0.959021 0.293627 P\n0.609439 0.040979 0.206373 P\n0.602626 0.488942 0.201785 P\n0.900325 0.732327 0.302535 P\n0.102626 0.511058 0.298215 P\n0.037610 0.761777 0.728029 P\n0.897374 0.488942 0.701785 P\n0.390561 0.959021 0.793627 P\n0.400325 0.267673 0.197465 P\n0.481177 0.832364 0.855304 O\n0.018823 0.832364 0.355304 O\n0.035176 0.419458 0.652122 O\n0.568537 0.653981 0.165680 O\n0.029725 0.754656 0.887221 O\n0.230120 0.956448 0.385549 O\n0.964824 0.580542 0.347878 O\n0.381735 0.536462 0.640717 O\n0.470275 0.754656 0.387221 O\n0.464824 0.419458 0.152122 O\n0.980518 0.907605 0.663789 O\n0.330322 0.739136 0.164906 O\n0.287004 0.547948 0.896118 O\n0.783056 0.752796 0.396035 O\n0.769880 0.043552 0.614451 O\n0.883919 0.745350 0.145734 O\n0.716944 0.752796 0.896035 O\n0.830322 0.260864 0.335094 O\n0.480518 0.092395 0.836211 O\n0.730120 0.043552 0.114451 O\n0.019482 0.092395 0.336211 O\n0.068537 0.346019 0.334320 O\n0.283056 0.247204 0.103965 O\n0.981177 0.167636 0.644696 O\n0.529725 0.245344 0.612779 O\n0.116081 0.254650 0.854266 O\n0.712996 0.452052 0.103882 O\n0.616081 0.745350 0.645734 O\n0.216944 0.247204 0.603965 O\n0.618265 0.463538 0.359283 O\n0.519482 0.907605 0.163789 O\n0.535176 0.580542 0.847878 O\n0.931463 0.653981 0.665680 O\n0.431463 0.346019 0.834320 O\n0.118265 0.536462 0.140717 O\n0.970275 0.245344 0.112779 O\n0.620798 0.047411 0.364622 O\n0.383919 0.254650 0.354266 O\n0.518823 0.167636 0.144696 O\n0.212996 0.547948 0.396118 O\n0.269880 0.956448 0.885549 O\n0.669678 0.260864 0.835094 O\n0.379202 0.952589 0.635378 O\n0.169678 0.739136 0.664906 O\n0.120798 0.952589 0.135378 O\n0.881735 0.463538 0.859283 O\n0.787004 0.452052 0.603882 O\n0.879202 0.047411 0.864622 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.8050336255768227,
"density_atomic": 0.0840708400153838,
"volume": 903.9995316579809,
"volume_molar": 7.163174245550575,
"formula_full": "Li8 Cr4 P16 O48",
"formula_reduced": "Li2Cr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -576.66118437,
"energy_per_atom": -7.587647162763158,
"energy_above_hull": null,
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"energy_uncorrected": -535.68918437,
"band_gap": 2.8226,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0011503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.701000Z",
"spacegroup": 14
},
{
"id": "mp-531674",
"created_at": "2022-09-04T14:44:03.246153Z",
"structure_string": "Al28 Fe14 O56\n1.0\n5.061534 0.021589 2.909110\n1.707532 4.764863 2.909110\n-0.023831 -0.016851 40.765190\nAl Fe O\n28 14 56\ndirect\n0.136230 0.136230 0.014936 Al\n0.507862 0.507862 0.997458 Al\n0.499545 0.499545 0.071395 Al\n0.494924 0.998577 0.215269 Al\n0.491315 0.491315 0.145355 Al\n0.494086 0.494086 0.215274 Al\n0.500166 0.000115 0.357199 Al\n0.862923 0.862923 0.127869 Al\n0.497887 0.497887 0.286028 Al\n0.998577 0.494924 0.215269 Al\n0.499483 0.499483 0.357389 Al\n0.499588 0.999665 0.499929 Al\n0.499729 0.499729 0.428593 Al\n0.000115 0.500166 0.357199 Al\n0.498725 0.498725 0.500303 Al\n0.503586 0.002732 0.643037 Al\n0.501125 0.501125 0.571480 Al\n0.999665 0.499588 0.499929 Al\n0.504426 0.504426 0.642435 Al\n0.998754 0.498508 0.785563 Al\n0.498508 0.998754 0.785563 Al\n0.500412 0.500412 0.714257 Al\n0.002732 0.503586 0.643037 Al\n0.498325 0.498325 0.785772 Al\n0.504280 0.000692 0.927545 Al\n0.501288 0.501288 0.856806 Al\n0.505073 0.505073 0.927565 Al\n0.000692 0.504280 0.927545 Al\n0.126223 0.126223 0.159553 Fe\n0.499516 0.999513 0.071411 Fe\n0.119616 0.119616 0.305074 Fe\n0.999513 0.499516 0.071411 Fe\n0.123552 0.123552 0.446627 Fe\n0.127815 0.127815 0.589250 Fe\n0.874435 0.874435 0.267553 Fe\n0.125100 0.125100 0.731717 Fe\n0.874406 0.874406 0.411006 Fe\n0.124801 0.124801 0.875223 Fe\n0.875587 0.875587 0.553614 Fe\n0.876624 0.876624 0.696561 Fe\n0.878521 0.878521 0.837893 Fe\n0.873001 0.873001 0.983259 Fe\n0.277687 0.277687 0.028113 O\n0.281254 0.281254 0.099902 O\n0.280043 0.749323 0.032003 O\n0.749323 0.280043 0.032003 O\n0.258857 0.258857 0.182699 O\n0.249783 0.718970 0.110824 O\n0.718970 0.249783 0.110824 O\n0.253571 0.699896 0.182970 O\n0.261444 0.261444 0.244608 O\n0.717766 0.717766 0.042919 O\n0.699896 0.253571 0.182970 O\n0.721430 0.721430 0.114700 O\n0.266407 0.266407 0.323566 O\n0.298726 0.734220 0.247304 O\n0.734220 0.298726 0.247304 O\n0.266370 0.701691 0.323691 O\n0.740040 0.740040 0.182529 O\n0.266193 0.266193 0.386163 O\n0.701691 0.266370 0.323691 O\n0.730571 0.730571 0.248072 O\n0.266043 0.266043 0.466368 O\n0.297308 0.737124 0.390337 O\n0.737124 0.297308 0.390337 O\n0.734127 0.734127 0.327859 O\n0.265455 0.265455 0.528964 O\n0.265676 0.702653 0.466502 O\n0.733831 0.733831 0.390734 O\n0.702653 0.265676 0.466502 O\n0.267435 0.267435 0.609723 O\n0.296912 0.733772 0.533627 O\n0.733772 0.296912 0.533627 O\n0.270914 0.270914 0.671760 O\n0.268593 0.705983 0.609215 O\n0.732011 0.732011 0.471083 O\n0.705983 0.268593 0.609215 O\n0.735316 0.735316 0.533180 O\n0.265939 0.265939 0.751935 O\n0.299422 0.739462 0.676059 O\n0.739462 0.299422 0.676059 O\n0.737880 0.737880 0.613908 O\n0.264556 0.264556 0.814984 O\n0.261316 0.701942 0.752637 O\n0.701942 0.261316 0.752637 O\n0.734185 0.734185 0.677073 O\n0.268513 0.268513 0.894780 O\n0.296802 0.732498 0.819271 O\n0.259117 0.259117 0.960301 O\n0.732498 0.296802 0.819271 O\n0.730910 0.730910 0.756770 O\n0.265099 0.700514 0.895537 O\n0.700514 0.265099 0.895537 O\n0.732838 0.732838 0.819074 O\n0.299276 0.745575 0.959867 O\n0.745575 0.299276 0.959867 O\n0.737722 0.737722 0.898258 O\n0.740307 0.740307 0.960135 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.114008729588097,
"density_atomic": 0.09978153789677845,
"volume": 982.1456159693449,
"volume_molar": 6.035325659371734,
"formula_full": "Al28 Fe14 O56",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -782.9004294700001,
"energy_per_atom": -7.988779892551021,
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"updated_at": "2021-11-28T01:36:31.460000Z",
"spacegroup": 12
},
{
"id": "mp-1199473",
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