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{
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"results": [
{
"id": "mp-705524",
"created_at": "2022-09-04T14:44:02.134440Z",
"structure_string": "Cu4 H28 C12 S4 N12 O16\n1.0\n14.110093 0.000000 0.000000\n0.000000 6.985308 0.000000\n0.000000 1.343602 9.704413\nCu H C S N O\n4 28 12 4 12 16\ndirect\n0.741468 0.241495 0.193785 Cu\n0.241468 0.758505 0.306215 Cu\n0.258532 0.758505 0.806215 Cu\n0.758532 0.241495 0.693785 Cu\n0.663083 0.554067 0.854648 H\n0.163083 0.445933 0.645352 H\n0.336917 0.445933 0.145352 H\n0.836917 0.554067 0.354648 H\n0.925122 0.263088 0.006258 H\n0.425122 0.736912 0.493742 H\n0.074878 0.736912 0.993742 H\n0.574878 0.263088 0.506258 H\n0.863122 0.883960 0.826685 H\n0.363122 0.116040 0.673315 H\n0.136878 0.116040 0.173315 H\n0.636878 0.883960 0.326685 H\n0.957225 0.889977 0.941856 H\n0.457225 0.110023 0.558144 H\n0.042775 0.110023 0.058144 H\n0.542775 0.889977 0.441856 H\n0.541476 0.313164 0.451551 H\n0.041476 0.686836 0.048449 H\n0.458524 0.686836 0.548449 H\n0.958524 0.313164 0.951551 H\n0.952501 0.425732 0.125525 H\n0.452501 0.574268 0.374475 H\n0.047499 0.574268 0.874475 H\n0.547499 0.425732 0.625525 H\n0.012275 0.496166 0.241354 H\n0.512275 0.503834 0.258646 H\n0.987725 0.503834 0.758646 H\n0.487725 0.496166 0.741354 H\n0.825704 0.961428 0.011658 C\n0.325704 0.038572 0.488342 C\n0.174296 0.038572 0.988342 C\n0.674296 0.961428 0.511658 C\n0.674392 0.483371 0.959676 C\n0.174392 0.516629 0.540324 C\n0.325608 0.516629 0.040324 C\n0.825608 0.483371 0.459676 C\n0.638956 0.564667 0.081163 C\n0.138956 0.435333 0.418837 C\n0.361044 0.435333 0.918837 C\n0.861044 0.564667 0.581163 C\n0.848543 0.994111 0.175001 S\n0.348543 0.005889 0.324999 S\n0.151457 0.005889 0.824999 S\n0.651457 0.994111 0.675001 S\n0.707664 0.306896 0.987388 N\n0.207664 0.693104 0.512612 N\n0.292336 0.693104 0.012612 N\n0.792336 0.306896 0.487388 N\n0.739954 0.205749 0.896209 N\n0.239954 0.794251 0.603791 N\n0.260046 0.794251 0.103791 N\n0.760046 0.205749 0.396209 N\n0.886804 0.908349 0.921190 N\n0.386804 0.091651 0.578810 N\n0.113196 0.091651 0.078810 N\n0.613196 0.908349 0.421190 N\n0.661717 0.467821 0.202445 O\n0.161717 0.532179 0.297555 O\n0.338283 0.532179 0.797555 O\n0.838283 0.467821 0.702445 O\n0.586437 0.708019 0.070326 O\n0.086437 0.291981 0.429674 O\n0.413563 0.291981 0.929674 O\n0.913563 0.708019 0.570326 O\n0.263785 0.000409 0.038604 O\n0.763785 0.999591 0.461396 O\n0.736215 0.999591 0.961396 O\n0.236215 0.000409 0.538604 O\n0.954524 0.525010 0.186260 O\n0.454524 0.474990 0.313740 O\n0.045476 0.474990 0.813740 O\n0.545476 0.525010 0.686260 O\n",
"nsites": 76,
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"elements": [
"Cu",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.6993679424374346,
"density_atomic": 0.07945640016520417,
"volume": 956.4994115260987,
"volume_molar": 7.579176438246491,
"formula_full": "Cu4 H28 C12 S4 N12 O16",
"formula_reduced": "CuH7C3SN3O4",
"formula_anonymous": "ABC3D3E4F7",
"energy": -453.39797447,
"energy_per_atom": -5.9657628219736845,
"energy_above_hull": null,
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"energy_uncorrected": -436.06197447,
"band_gap": 0.0046,
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"updated_at": "2021-11-28T01:36:20.677000Z",
"spacegroup": 14
},
{
"id": "mp-1202532",
"created_at": "2022-09-04T14:44:03.331725Z",
"structure_string": "Ni2 H48 C12 S12 Br4 N24\n1.0\n0.000000 -9.064394 0.000000\n-11.841597 -4.532197 0.000000\n-0.493858 -4.532197 -12.390361\nNi H C S Br N\n2 48 12 12 4 24\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.831951 0.581707 0.237037 H\n0.349305 0.081707 0.737037 H\n0.168049 0.418293 0.762963 H\n0.650695 0.918293 0.262963 H\n0.884047 0.546703 0.102526 H\n0.466724 0.046703 0.602526 H\n0.115953 0.453297 0.897474 H\n0.533276 0.953297 0.397474 H\n0.013270 0.612452 0.298457 H\n0.075821 0.112452 0.798457 H\n0.986730 0.387548 0.701543 H\n0.924179 0.887548 0.201543 H\n0.212814 0.609528 0.211037 H\n0.966621 0.109528 0.711037 H\n0.787186 0.390472 0.788963 H\n0.033379 0.890472 0.288963 H\n0.494194 0.132811 0.889764 H\n0.483231 0.632811 0.389764 H\n0.505806 0.867189 0.110236 H\n0.516769 0.367189 0.610236 H\n0.657655 0.040563 0.935289 H\n0.366494 0.540563 0.435289 H\n0.342345 0.959437 0.064711 H\n0.633506 0.459437 0.564711 H\n0.794022 0.251469 0.975313 H\n0.979197 0.751469 0.475313 H\n0.205978 0.748531 0.024687 H\n0.020803 0.248531 0.524687 H\n0.822861 0.105259 0.984562 H\n0.087317 0.605259 0.484562 H\n0.177139 0.894741 0.015438 H\n0.912683 0.394741 0.515438 H\n0.219103 0.240405 0.155930 H\n0.384562 0.740405 0.655930 H\n0.780897 0.759595 0.844070 H\n0.615438 0.259595 0.344070 H\n0.331541 0.315100 0.054221 H\n0.299137 0.815100 0.554221 H\n0.668459 0.684900 0.945779 H\n0.700863 0.184900 0.445779 H\n0.318059 0.301421 0.367815 H\n0.012705 0.801421 0.867815 H\n0.681941 0.698579 0.632185 H\n0.987295 0.198579 0.132185 H\n0.223496 0.225595 0.326298 H\n0.224612 0.725595 0.826298 H\n0.776504 0.774405 0.673702 H\n0.775388 0.274405 0.173702 H\n0.065275 0.576450 0.142148 C\n0.216127 0.076450 0.642148 C\n0.934725 0.423550 0.857852 C\n0.783873 0.923550 0.357852 C\n0.636797 0.207418 0.924310 C\n0.231474 0.707418 0.424310 C\n0.363203 0.792582 0.075690 C\n0.768526 0.292582 0.575690 C\n0.347878 0.314133 0.205274 C\n0.132715 0.814133 0.705274 C\n0.652122 0.685867 0.794726 C\n0.867285 0.185867 0.294726 C\n0.204122 0.558818 0.013577 S\n0.223483 0.058818 0.513577 S\n0.795878 0.441182 0.986423 S\n0.776517 0.941182 0.486423 S\n0.525209 0.342555 0.892317 S\n0.239919 0.842555 0.392317 S\n0.474791 0.657445 0.107683 S\n0.760081 0.157445 0.607683 S\n0.477491 0.393562 0.173053 S\n0.955894 0.893562 0.673053 S\n0.522509 0.606438 0.826947 S\n0.044106 0.106438 0.326947 S\n0.196162 0.106105 0.951469 Br\n0.746263 0.606105 0.451469 Br\n0.803838 0.893895 0.048531 Br\n0.253737 0.393895 0.548531 Br\n0.916177 0.566131 0.162000 N\n0.355692 0.066131 0.662000 N\n0.083823 0.433869 0.838000 N\n0.644308 0.933869 0.338000 N\n0.099127 0.602927 0.223261 N\n0.074684 0.102927 0.723261 N\n0.900873 0.397073 0.776739 N\n0.925316 0.897073 0.276739 N\n0.598949 0.119816 0.908599 N\n0.372637 0.619816 0.408599 N\n0.401051 0.880184 0.091401 N\n0.627363 0.380184 0.591401 N\n0.763993 0.185888 0.961820 N\n0.088298 0.685888 0.461820 N\n0.236007 0.814112 0.038180 N\n0.911702 0.314112 0.538180 N\n0.290364 0.291362 0.133796 N\n0.284477 0.791362 0.633796 N\n0.709636 0.708638 0.866204 N\n0.715523 0.208638 0.366204 N\n0.302671 0.271405 0.306230 N\n0.119694 0.771405 0.806230 N\n0.697329 0.728595 0.693770 N\n0.880306 0.228595 0.193770 N\n",
"nsites": 102,
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"elements": [
"Ni",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Ni-S",
"density": 1.686147638300644,
"density_atomic": 0.07669501916487903,
"volume": 1329.942949498719,
"volume_molar": 7.8520623967165255,
"formula_full": "Ni2 H48 C12 S12 Br4 N24",
"formula_reduced": "NiH24C6S6(BrN6)2",
"formula_anonymous": "AB2C6D6E12F24",
"energy": -584.11509668,
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"updated_at": "2021-11-28T01:36:26.298000Z",
"spacegroup": 15
},
{
"id": "mp-771022",
"created_at": "2022-09-04T14:44:09.595506Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n0.119184 -6.513914 5.161495\n8.708286 -0.108191 -5.046549\n-0.006131 6.560355 5.222405\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.287071 0.084046 0.557597 Na\n0.787305 0.084029 0.057424 Na\n0.255349 0.255473 0.253507 Na\n0.755113 0.255464 0.753502 Na\n0.206348 0.914130 0.949012 Na\n0.706193 0.914100 0.449153 Na\n0.021579 0.285822 0.488120 Li\n0.521381 0.285352 0.988628 Li\n0.487255 0.721622 0.012744 Li\n0.986985 0.721493 0.512810 Li\n0.255808 0.723910 0.235572 Li\n0.755810 0.724021 0.735849 Li\n0.694923 0.349907 0.440235 Fe\n0.809660 0.654453 0.058452 Fe\n0.195074 0.350043 0.940181 Fe\n0.309625 0.654613 0.558165 Fe\n0.435703 0.424071 0.688256 P\n0.935795 0.424034 0.188361 P\n0.063813 0.581956 0.807331 P\n0.563731 0.581890 0.307328 P\n0.010515 0.043418 0.761795 C\n0.510770 0.043578 0.261547 C\n0.486637 0.951996 0.746174 C\n0.986612 0.952015 0.246083 C\n0.059778 0.099500 0.337195 O\n0.559891 0.099446 0.837367 O\n0.153413 0.112204 0.907006 O\n0.653380 0.112193 0.406996 O\n0.949218 0.126315 0.695433 O\n0.449881 0.126613 0.195020 O\n0.525143 0.329474 0.581820 O\n0.025501 0.329689 0.082082 O\n0.356496 0.329877 0.788621 O\n0.856704 0.329946 0.288943 O\n0.280787 0.433318 0.552642 O\n0.780765 0.433123 0.052755 O\n0.938530 0.417421 0.668354 O\n0.438385 0.417383 0.168233 O\n0.571516 0.587579 0.821881 O\n0.071285 0.587641 0.321804 O\n0.210799 0.576874 0.957184 O\n0.710635 0.576837 0.457336 O\n0.152643 0.678859 0.714785 O\n0.652855 0.678833 0.215011 O\n0.956586 0.669195 0.893310 O\n0.456576 0.669335 0.393114 O\n0.552745 0.863841 0.797141 O\n0.052910 0.864031 0.297247 O\n0.344676 0.889754 0.601152 O\n0.844626 0.889646 0.101063 O\n0.432643 0.894885 0.184108 O\n0.932571 0.894750 0.684566 O\n",
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"density": 2.855709494709602,
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"volume": 594.7879531697372,
"volume_molar": 6.888263031423933,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.05984878,
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{
"id": "mp-776576",
"created_at": "2022-09-04T14:44:09.170535Z",
"structure_string": "Li2 Ti2 Mn1 Cr2 P6 O24\n1.0\n8.601045 0.000000 0.000000\n4.286581 7.497222 0.000000\n4.294903 2.508506 7.063373\nLi Ti Mn Cr P O\n2 2 1 2 6 24\ndirect\n0.004749 0.988684 0.998072 Li\n0.762543 0.352240 0.136489 Li\n0.567931 0.138718 0.144733 Ti\n0.424143 0.858117 0.857889 Ti\n0.496424 0.502317 0.509435 Mn\n0.930133 0.356761 0.358545 Cr\n0.073089 0.645124 0.639671 Cr\n0.751096 0.460680 0.748541 P\n0.243019 0.251884 0.958467 P\n0.246584 0.959617 0.543127 P\n0.750792 0.039767 0.459714 P\n0.751947 0.751357 0.037465 P\n0.252886 0.540632 0.250951 P\n0.067137 0.117129 0.508548 O\n0.075117 0.503674 0.302992 O\n0.753400 0.275032 0.923256 O\n0.571866 0.625439 0.803330 O\n0.244518 0.937491 0.732862 O\n0.055889 0.305884 0.114700 O\n0.417807 0.197091 0.009463 O\n0.735269 0.440344 0.588285 O\n0.264442 0.415476 0.765942 O\n0.244645 0.085010 0.935942 O\n0.426641 0.004192 0.378029 O\n0.266862 0.765639 0.554521 O\n0.734292 0.240212 0.434644 O\n0.571688 0.000141 0.621903 O\n0.753401 0.913535 0.066769 O\n0.734911 0.578829 0.227362 O\n0.267292 0.556501 0.414681 O\n0.932197 0.697263 0.879543 O\n0.572241 0.808723 0.995375 O\n0.754833 0.072093 0.263028 O\n0.438234 0.379444 0.193745 O\n0.247693 0.731499 0.084623 O\n0.931880 0.493060 0.695450 O\n0.932412 0.883400 0.488907 O\n",
"nsites": 37,
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"volume": 455.4741475491766,
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"formula_full": "Li2 Ti2 Mn1 Cr2 P6 O24",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
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"energy": -302.95442012,
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},
{
"id": "mp-1223917",
"created_at": "2022-09-04T14:44:04.520278Z",
"structure_string": "K2 Ca1 Mg5 Si8 H2 O24\n1.0\n5.339454 0.000000 0.000000\n-2.645431 9.963003 0.000000\n-1.346989 -4.979438 9.159980\nK Ca Mg Si H O\n2 1 5 8 2 24\ndirect\n0.487143 0.509922 0.002744 K\n0.214839 0.714966 0.430214 K\n0.777594 0.277665 0.556052 Ca\n0.410763 0.910969 0.821205 Mg\n0.588405 0.088711 0.176660 Mg\n0.818165 0.818157 0.636254 Mg\n0.178737 0.178836 0.357440 Mg\n0.999557 0.999513 0.998213 Mg\n0.300467 0.113022 0.659165 Si\n0.637222 0.449442 0.342162 Si\n0.705123 0.893129 0.342424 Si\n0.358615 0.546357 0.658840 Si\n0.880684 0.185441 0.829413 Si\n0.046326 0.352046 0.167876 Si\n0.121298 0.815940 0.167805 Si\n0.948530 0.644135 0.829427 Si\n0.446081 0.200586 0.000986 H\n0.554356 0.801165 0.000940 H\n0.020999 0.325463 0.999094 O\n0.978707 0.673217 0.999125 O\n0.801258 0.022200 0.826390 O\n0.974785 0.193313 0.174230 O\n0.199655 0.980945 0.174122 O\n0.025376 0.804383 0.826523 O\n0.103579 0.212933 0.738500 O\n0.362650 0.461038 0.253981 O\n0.890930 0.793212 0.253825 O\n0.634692 0.526070 0.738739 O\n0.220443 0.956215 0.669149 O\n0.561921 0.286606 0.345996 O\n0.783737 0.059552 0.345996 O\n0.448378 0.713218 0.669127 O\n0.621583 0.222853 0.768889 O\n0.835585 0.441102 0.226141 O\n0.390662 0.784948 0.225764 O\n0.148161 0.546583 0.769459 O\n0.388927 0.103801 0.001876 O\n0.613780 0.898846 0.001939 O\n0.324400 0.123109 0.512010 O\n0.780680 0.599916 0.494609 O\n0.713147 0.894518 0.494506 O\n0.187060 0.388956 0.512187 O\n",
"nsites": 42,
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"volume": 487.2834214385915,
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"formula_full": "K2 Ca1 Mg5 Si8 H2 O24",
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"energy": -310.08295132,
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},
{
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{
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{
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}