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{
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"results": [
{
"id": "mp-721789",
"created_at": "2022-09-04T14:41:10.199785Z",
"structure_string": "Cu2 H36 C8 N20 Cl4 O4\n1.0\n6.910047 0.000000 0.000000\n-1.993727 9.628622 0.000000\n-3.209741 -4.170203 11.432580\nCu H C N Cl O\n2 36 8 20 4 4\ndirect\n0.295425 0.052745 0.060028 Cu\n0.704575 0.947255 0.939972 Cu\n0.940963 0.543369 0.119757 H\n0.059037 0.456631 0.880243 H\n0.779816 0.538077 0.188545 H\n0.220184 0.461923 0.811455 H\n0.248131 0.642396 0.349715 H\n0.751869 0.357604 0.650285 H\n0.897087 0.319427 0.572171 H\n0.102913 0.680573 0.427829 H\n0.235998 0.250366 0.962561 H\n0.764002 0.749634 0.037439 H\n0.013283 0.879636 0.680920 H\n0.986717 0.120364 0.319080 H\n0.116510 0.255379 0.784581 H\n0.883490 0.744621 0.215419 H\n0.040543 0.097716 0.663008 H\n0.959457 0.902284 0.336992 H\n0.976745 0.655625 0.665324 H\n0.023255 0.344375 0.334676 H\n0.064556 0.597685 0.781430 H\n0.935444 0.402315 0.218570 H\n0.233916 0.768917 0.960729 H\n0.766084 0.231083 0.039271 H\n0.356972 0.336483 0.157809 H\n0.643028 0.663517 0.842191 H\n0.517467 0.508096 0.335524 H\n0.482533 0.491904 0.664476 H\n0.638705 0.453155 0.451708 H\n0.361295 0.546845 0.548292 H\n0.587271 0.227668 0.437464 H\n0.412729 0.772332 0.562536 H\n0.660751 0.015633 0.442908 H\n0.339249 0.984367 0.557092 H\n0.517505 0.852871 0.329472 H\n0.482495 0.147129 0.670528 H\n0.374585 0.857452 0.156920 H\n0.625415 0.142548 0.843080 H\n0.125212 0.071643 0.825266 C\n0.874788 0.928357 0.174734 C\n0.121908 0.820586 0.824754 C\n0.878092 0.179414 0.175246 C\n0.474562 0.285853 0.294111 C\n0.525438 0.714147 0.705889 C\n0.476827 0.035540 0.293811 C\n0.523173 0.964460 0.706189 C\n0.212426 0.138570 0.938630 N\n0.787574 0.861430 0.061370 N\n0.067360 0.143558 0.750396 N\n0.932640 0.856442 0.249604 N\n0.078068 0.921339 0.772202 N\n0.921932 0.078661 0.227798 N\n0.071707 0.681419 0.748464 N\n0.928293 0.318581 0.251536 N\n0.209431 0.857675 0.937961 N\n0.790569 0.142325 0.062039 N\n0.373924 0.246748 0.181649 N\n0.626076 0.753252 0.818351 N\n0.547840 0.427187 0.367273 N\n0.452160 0.572813 0.632727 N\n0.511180 0.183980 0.347403 N\n0.488820 0.816020 0.652597 N\n0.537496 0.962519 0.367639 N\n0.462504 0.037481 0.632361 N\n0.386812 0.968056 0.180633 N\n0.613188 0.031944 0.819367 N\n0.901846 0.788602 0.497377 Cl\n0.098154 0.211398 0.502623 Cl\n0.700912 0.398414 0.810306 Cl\n0.299088 0.601586 0.189694 Cl\n0.789704 0.516637 0.110152 O\n0.210296 0.483363 0.889848 O\n0.773300 0.355351 0.574546 O\n0.226700 0.644649 0.425454 O\n",
"nsites": 74,
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"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.6272459514129738,
"density_atomic": 0.097284204462468,
"volume": 760.6579136754829,
"volume_molar": 6.190255441029306,
"formula_full": "Cu2 H36 C8 N20 Cl4 O4",
"formula_reduced": "CuH18C4N10(ClO)2",
"formula_anonymous": "AB2C2D4E10F18",
"energy": -438.91174167,
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"energy_uncorrected": -426.48774167,
"band_gap": 1.5332,
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"updated_at": "2021-11-28T01:35:18.593000Z",
"spacegroup": 2
},
{
"id": "mp-562382",
"created_at": "2022-09-04T14:39:35.987220Z",
"structure_string": "Na4 Co4 B4 P8 H8 O36\n1.0\n11.499281 0.000000 0.000000\n0.000000 6.586166 0.000000\n0.000000 2.864879 9.292089\nNa Co B P H O\n4 4 4 8 8 36\ndirect\n0.312978 0.069795 0.448406 Na\n0.187022 0.069795 0.948406 Na\n0.687022 0.930205 0.551594 Na\n0.812978 0.930205 0.051594 Na\n0.923592 0.618710 0.598562 Co\n0.076408 0.381290 0.401438 Co\n0.423592 0.381290 0.901438 Co\n0.576408 0.618710 0.098562 Co\n0.955421 0.269294 0.151862 B\n0.544579 0.269294 0.651862 B\n0.455421 0.730706 0.348138 B\n0.044579 0.730706 0.848138 B\n0.327116 0.471097 0.565123 P\n0.062617 0.923817 0.317431 P\n0.437383 0.923817 0.817431 P\n0.937383 0.076183 0.682569 P\n0.827116 0.528903 0.934877 P\n0.562617 0.076183 0.182569 P\n0.172884 0.471097 0.065123 P\n0.672884 0.528903 0.434877 P\n0.828810 0.262041 0.790257 H\n0.328810 0.737959 0.709743 H\n0.671190 0.262041 0.290257 H\n0.136203 0.575966 0.725676 H\n0.636203 0.424034 0.774324 H\n0.171190 0.737959 0.209743 H\n0.863797 0.424034 0.274324 H\n0.363797 0.575966 0.225677 H\n0.358595 0.693611 0.452835 O\n0.546882 0.034690 0.725292 O\n0.274320 0.368937 0.013227 O\n0.858595 0.306389 0.047165 O\n0.528269 0.298813 0.087833 O\n0.694385 0.487399 0.289041 O\n0.444670 0.603543 0.247913 O\n0.614608 0.929665 0.103882 O\n0.141405 0.693611 0.952835 O\n0.385392 0.070335 0.896118 O\n0.471731 0.701187 0.912167 O\n0.305615 0.512601 0.710959 O\n0.067326 0.317432 0.072468 O\n0.567326 0.682568 0.427532 O\n0.953118 0.034690 0.225292 O\n0.885392 0.929665 0.603882 O\n0.453118 0.965310 0.274708 O\n0.055330 0.603543 0.747913 O\n0.114608 0.070335 0.396118 O\n0.432674 0.317432 0.572468 O\n0.774320 0.631063 0.486773 O\n0.641405 0.306389 0.547165 O\n0.555330 0.396457 0.752087 O\n0.194385 0.512601 0.210959 O\n0.844631 0.106081 0.796347 O\n0.046882 0.965310 0.774708 O\n0.944670 0.396457 0.252087 O\n0.028269 0.701187 0.412167 O\n0.344631 0.893919 0.703653 O\n0.655369 0.106081 0.296347 O\n0.725680 0.631063 0.986773 O\n0.225680 0.368937 0.513227 O\n0.805615 0.487399 0.789041 O\n0.155369 0.893919 0.203653 O\n0.971731 0.298813 0.587833 O\n0.932674 0.682568 0.927532 O\n",
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],
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"density": 2.8380117982286155,
"density_atomic": 0.09094173884931914,
"volume": 703.7472651148803,
"volume_molar": 6.6219767031044485,
"formula_full": "Na4 Co4 B4 P8 H8 O36",
"formula_reduced": "NaCoBP2H2O9",
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"energy": -457.01140756,
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"updated_at": "2021-11-28T01:34:39.998000Z",
"spacegroup": 14
},
{
"id": "mp-1235148",
"created_at": "2022-09-04T14:42:22.152417Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.362717 3.195444 -2.144940\n4.342200 -3.149626 -2.119623\n0.406456 0.033722 -8.230922\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.514515 0.487581 0.506343 K\n0.784008 0.248328 0.985238 Li\n0.013376 0.523873 0.994717 Ni\n0.479402 0.999952 0.984085 Ni\n0.711582 0.696745 0.790194 H\n0.285100 0.294022 0.235115 H\n0.431309 0.495019 0.042999 H\n0.925370 0.904245 0.285686 Se\n0.102620 0.092294 0.681076 Se\n0.791922 0.777873 0.507538 O\n0.140981 0.166512 0.451228 O\n0.254792 0.801511 0.230476 O\n0.807958 0.237914 0.226732 O\n0.762499 0.183076 0.780302 O\n0.198016 0.755169 0.759805 O\n0.669272 0.652830 0.925392 O\n0.341830 0.349979 0.094235 O\n0.823863 0.815241 0.155349 O\n0.166490 0.198934 0.894491 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.08566062979717884,
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"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
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"updated_at": "2021-11-28T01:35:44.278000Z",
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},
{
"id": "mp-1211154",
"created_at": "2022-09-04T14:42:21.522773Z",
"structure_string": "Na6 Ca8 Ti2 Si8 O32 F4\n1.0\n5.689929 0.000000 0.000000\n0.000000 7.458434 0.000000\n0.000000 0.007251 18.819196\nNa Ca Ti Si O F\n6 8 2 8 32 4\ndirect\n0.348845 0.623102 0.249298 Na\n0.848845 0.376898 0.750702 Na\n0.847600 0.858760 0.245956 Na\n0.347600 0.141240 0.754044 Na\n0.340707 0.612300 0.752912 Na\n0.840707 0.387700 0.247088 Na\n0.182907 0.877026 0.552180 Ca\n0.682907 0.122974 0.447820 Ca\n0.000449 0.627914 0.061728 Ca\n0.500449 0.372086 0.938272 Ca\n0.199195 0.373913 0.565549 Ca\n0.699195 0.626087 0.434451 Ca\n0.500482 0.876077 0.939999 Ca\n0.000482 0.123923 0.060001 Ca\n0.310862 0.123103 0.236486 Ti\n0.810862 0.876897 0.763514 Ti\n0.495160 0.408707 0.108578 Si\n0.995160 0.591293 0.891422 Si\n0.199843 0.840463 0.387776 Si\n0.699843 0.159537 0.612224 Si\n0.202202 0.407702 0.391334 Si\n0.702202 0.592298 0.608666 Si\n0.495823 0.840766 0.110361 Si\n0.995823 0.159234 0.889639 Si\n0.488200 0.935784 0.188816 O\n0.988200 0.064216 0.811184 O\n0.739076 0.881806 0.067957 O\n0.239076 0.118194 0.932043 O\n0.737547 0.369106 0.065389 O\n0.237547 0.630894 0.934611 O\n0.485452 0.310182 0.186276 O\n0.985452 0.689818 0.813724 O\n0.077467 0.860526 0.679531 O\n0.577467 0.139474 0.320469 O\n0.222213 0.937039 0.309538 O\n0.722213 0.062961 0.690462 O\n0.492598 0.624164 0.130280 O\n0.992598 0.375836 0.869720 O\n0.242760 0.308772 0.313290 O\n0.742760 0.691228 0.686710 O\n0.446234 0.641058 0.575793 O\n0.946234 0.358942 0.424207 O\n0.045235 0.127934 0.190760 O\n0.545235 0.872066 0.809240 O\n0.269881 0.370164 0.057275 O\n0.769881 0.629836 0.942725 O\n0.953416 0.885948 0.427979 O\n0.453416 0.114052 0.572021 O\n0.413753 0.377536 0.448182 O\n0.913753 0.622464 0.551818 O\n0.419855 0.875248 0.441100 O\n0.919855 0.124752 0.558900 O\n0.197122 0.622742 0.367720 O\n0.697122 0.377258 0.632280 O\n0.270622 0.881732 0.059774 O\n0.770622 0.118268 0.940226 O\n0.689022 0.626069 0.313816 F\n0.189022 0.373931 0.686184 F\n0.006472 0.621484 0.183541 F\n0.506472 0.378516 0.816459 F\n",
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],
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"formula_full": "Na6 Ca8 Ti2 Si8 O32 F4",
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},
{
"id": "mp-1221259",
"created_at": "2022-09-04T14:42:22.297112Z",
"structure_string": "Na3 Ca1 Mg1 Cr3 Si8 O24\n1.0\n8.880720 0.000000 0.000000\n0.000000 5.330280 0.000000\n0.000000 2.450966 9.321408\nNa Ca Mg Cr Si O\n3 1 1 3 8 24\ndirect\n0.797761 0.500000 0.500000 Na\n0.303207 0.000000 0.000000 Na\n0.696831 0.500000 0.000000 Na\n0.202266 0.000000 0.500000 Ca\n0.411779 0.500000 0.500000 Mg\n0.903349 0.000000 0.000000 Cr\n0.593254 0.000000 0.500000 Cr\n0.095471 0.500000 0.000000 Cr\n0.090451 0.690564 0.288719 Si\n0.591988 0.189323 0.790449 Si\n0.090451 0.309436 0.711281 Si\n0.591988 0.810677 0.209551 Si\n0.905977 0.808328 0.710342 Si\n0.410525 0.308402 0.207626 Si\n0.905977 0.191672 0.289658 Si\n0.410525 0.691598 0.792374 Si\n0.251532 0.701896 0.360750 O\n0.756549 0.195003 0.860924 O\n0.251532 0.298104 0.639250 O\n0.756549 0.804997 0.139076 O\n0.743452 0.802614 0.639489 O\n0.243827 0.305384 0.140638 O\n0.743452 0.197386 0.360511 O\n0.243827 0.694616 0.859362 O\n0.077743 0.773475 0.112588 O\n0.584420 0.266530 0.615338 O\n0.077743 0.226525 0.887412 O\n0.584420 0.733470 0.384662 O\n0.920498 0.725988 0.886323 O\n0.417185 0.216931 0.384069 O\n0.920498 0.274012 0.113677 O\n0.417185 0.783069 0.615931 O\n0.013314 0.398886 0.351270 O\n0.511913 0.902090 0.853943 O\n0.013314 0.601114 0.648730 O\n0.511913 0.097910 0.146057 O\n0.989440 0.094519 0.648577 O\n0.489227 0.596788 0.149747 O\n0.989440 0.905481 0.351423 O\n0.489227 0.403212 0.850253 O\n",
"nsites": 40,
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"formula_full": "Na3 Ca1 Mg1 Cr3 Si8 O24",
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{
"id": "mp-1221240",
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"structure_string": "Na8 Al4 Ga2 Si6 Br2 O24\n1.0\n6.405157 6.406110 0.000000\n-6.405157 6.406110 0.000000\n0.000000 0.000353 9.056276\nNa Al Ga Si Br O\n8 4 2 6 2 24\ndirect\n0.685499 0.816217 0.315977 Na\n0.685347 0.183411 0.685020 Na\n0.314928 0.184459 0.315158 Na\n0.314783 0.815265 0.683865 Na\n0.816217 0.685499 0.815977 Na\n0.183411 0.685347 0.185020 Na\n0.184459 0.314928 0.815158 Na\n0.815265 0.314783 0.183865 Na\n0.000389 0.000419 0.250002 Al\n0.499581 0.249178 0.999965 Al\n0.000419 0.000389 0.750002 Al\n0.249178 0.499581 0.499965 Al\n0.750845 0.499686 0.500162 Ga\n0.499686 0.750845 0.000162 Ga\n0.752231 0.002211 0.000266 Si\n0.002211 0.752231 0.500266 Si\n0.497552 0.498080 0.250013 Si\n0.002188 0.247789 0.499722 Si\n0.498080 0.497552 0.750013 Si\n0.247789 0.002188 0.999722 Si\n0.499855 0.000137 0.499981 Br\n0.000137 0.499855 0.999981 Br\n0.656579 0.862208 0.065185 O\n0.943288 0.850048 0.359473 O\n0.638523 0.564383 0.343449 O\n0.650293 0.140113 0.941889 O\n0.943100 0.150040 0.640243 O\n0.637356 0.431381 0.654123 O\n0.349617 0.139831 0.058276 O\n0.061140 0.147679 0.360894 O\n0.360330 0.438497 0.352044 O\n0.343388 0.862374 0.934647 O\n0.060940 0.852394 0.639362 O\n0.359120 0.557337 0.650284 O\n0.862208 0.656579 0.565185 O\n0.850048 0.943288 0.859473 O\n0.564383 0.638523 0.843449 O\n0.140113 0.650293 0.441889 O\n0.150040 0.943100 0.140243 O\n0.431381 0.637356 0.154123 O\n0.139831 0.349617 0.558276 O\n0.147679 0.061140 0.860894 O\n0.438497 0.360330 0.852044 O\n0.862374 0.343388 0.434647 O\n0.852394 0.060940 0.139362 O\n0.557337 0.359120 0.150284 O\n",
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"formula_full": "Na8 Al4 Ga2 Si6 Br2 O24",
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"id": "mp-1177342",
"created_at": "2022-09-04T14:42:12.378415Z",
"structure_string": "Li4 V3 Co1 Cu2 P6 O24\n1.0\n8.582197 0.000000 0.000000\n4.024511 7.604410 0.000000\n4.069122 2.443405 7.197599\nLi V Co Cu P O\n4 3 1 2 6 24\ndirect\n0.352299 0.752071 0.145472 Li\n0.656859 0.221609 0.844599 Li\n0.846534 0.656006 0.221762 Li\n0.218640 0.849206 0.656703 Li\n0.356770 0.357305 0.358366 V\n0.140452 0.142627 0.143692 V\n0.649894 0.645543 0.644370 V\n0.852284 0.853803 0.846327 Co\n0.987866 0.016046 0.997581 Cu\n0.499291 0.479315 0.513735 Cu\n0.450428 0.051864 0.750594 P\n0.753219 0.450951 0.050995 P\n0.052693 0.750522 0.452165 P\n0.959489 0.252244 0.539644 P\n0.254094 0.546567 0.959383 P\n0.541138 0.954589 0.249817 P\n0.698603 0.488209 0.886753 O\n0.891790 0.689196 0.492428 O\n0.491443 0.888821 0.693323 O\n0.263136 0.053146 0.918047 O\n0.605126 0.032205 0.807569 O\n0.423703 0.241771 0.592911 O\n0.909201 0.258797 0.070279 O\n0.584501 0.439209 0.236490 O\n0.995915 0.186966 0.385599 O\n0.247908 0.596881 0.423035 O\n0.946472 0.092924 0.731640 O\n0.205459 0.378286 0.004686 O\n0.810972 0.606004 0.028671 O\n0.072039 0.902701 0.255784 O\n0.761521 0.405624 0.565731 O\n0.030458 0.810971 0.603895 O\n0.412786 0.567532 0.762603 O\n0.092889 0.734914 0.935677 O\n0.574542 0.761212 0.407053 O\n0.386878 0.967521 0.195541 O\n0.732982 0.944348 0.088568 O\n0.487553 0.117746 0.308837 O\n0.110074 0.326519 0.496397 O\n0.315101 0.528230 0.110276 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"V",
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-O-P-V",
"density": 3.310383196761936,
"density_atomic": 0.08515464457476449,
"volume": 469.73362638934634,
"volume_molar": 7.072005044554736,
"formula_full": "Li4 V3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4V3CoCu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -292.10446886,
"energy_per_atom": -7.3026117215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.87846886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.00269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.149000Z",
"spacegroup": 1
}
]
}