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{
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"results": [
{
"id": "mp-972220",
"created_at": "2022-09-04T14:42:44.197267Z",
"structure_string": "Ti2 Pt6\n1.0\n2.806152 -4.860398 0.000000\n2.806152 4.860398 0.000000\n0.000000 0.000000 4.521593\nTi Pt\n2 6\ndirect\n0.333333 0.666667 0.750000 Ti\n0.666667 0.333333 0.250000 Ti\n0.167396 0.334793 0.250000 Pt\n0.665207 0.832604 0.250000 Pt\n0.167396 0.832604 0.250000 Pt\n0.832604 0.665207 0.750000 Pt\n0.334793 0.167396 0.750000 Pt\n0.832604 0.167396 0.750000 Pt\n",
"nsites": 8,
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"elements": [
"Ti",
"Pt"
],
"chemical_system": "Pt-Ti",
"density": 17.0474706530304,
"density_atomic": 0.06486127752286447,
"volume": 123.34015464280506,
"volume_molar": 9.284647157739245,
"formula_full": "Ti2 Pt6",
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"updated_at": "2021-11-28T01:35:59.238000Z",
"spacegroup": 194
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{
"id": "mp-1244998",
"created_at": "2022-09-04T14:42:44.197455Z",
"structure_string": "Ga50 N50\n1.0\n11.526225 -0.002052 0.355359\n0.001783 11.639911 -0.247620\n0.374390 -0.251149 11.682356\nGa N\n50 50\ndirect\n0.056871 0.664570 0.591101 Ga\n0.254750 0.414262 0.371227 Ga\n0.082515 0.626497 0.829123 Ga\n0.818814 0.773488 0.674814 Ga\n0.325510 0.178196 0.145886 Ga\n0.435893 0.473898 0.810814 Ga\n0.589796 0.718116 0.767980 Ga\n0.224121 0.911793 0.184038 Ga\n0.437508 0.549570 0.351536 Ga\n0.930026 0.032435 0.244512 Ga\n0.263635 0.737971 0.003137 Ga\n0.134836 0.079969 0.040616 Ga\n0.735254 0.491337 0.779945 Ga\n0.761675 0.250181 0.891134 Ga\n0.010269 0.243115 0.333316 Ga\n0.495475 0.952653 0.779795 Ga\n0.759387 0.253183 0.372935 Ga\n0.542231 0.735515 0.011541 Ga\n0.710759 0.546107 0.125170 Ga\n0.942147 0.109326 0.527768 Ga\n0.043877 0.713761 0.335861 Ga\n0.507026 0.775251 0.277837 Ga\n0.711268 0.462901 0.398325 Ga\n0.502983 0.335594 0.242880 Ga\n0.427658 0.330126 0.498018 Ga\n0.623521 0.065302 0.220151 Ga\n0.152044 0.328011 0.121530 Ga\n0.984989 0.505719 0.339557 Ga\n0.276697 0.716017 0.423517 Ga\n0.858140 0.036653 0.030012 Ga\n0.934502 0.469815 0.934898 Ga\n0.517351 0.544846 0.586816 Ga\n0.908117 0.176343 0.732264 Ga\n0.987990 0.380498 0.589321 Ga\n0.444394 0.936793 0.057460 Ga\n0.000419 0.188380 0.924174 Ga\n0.740580 0.942691 0.828463 Ga\n0.809161 0.700335 0.936809 Ga\n0.306403 0.750632 0.653716 Ga\n0.970897 0.580593 0.126814 Ga\n0.832601 0.323959 0.142724 Ga\n0.756580 0.813523 0.165346 Ga\n0.991494 0.871027 0.812928 Ga\n0.240555 0.473623 0.599172 Ga\n0.393184 0.050046 0.322840 Ga\n0.225722 0.487394 0.948675 Ga\n0.117083 0.914742 0.383600 Ga\n0.499185 0.758231 0.510486 Ga\n0.803727 0.567673 0.566913 Ga\n0.015288 0.829443 0.040005 Ga\n0.279092 0.026568 0.763653 N\n0.632162 0.310091 0.646858 N\n0.612982 0.149202 0.410561 N\n0.015591 0.050057 0.382498 N\n0.966309 0.534307 0.513366 N\n0.121218 0.767499 0.922543 N\n0.835004 0.480255 0.228496 N\n0.192269 0.620586 0.683326 N\n0.760652 0.746960 0.375500 N\n0.182743 0.681809 0.178831 N\n0.960966 0.713363 0.742201 N\n0.675469 0.784890 0.895374 N\n0.175074 0.170438 0.534733 N\n0.617256 0.345219 0.922016 N\n0.155141 0.300072 0.823432 N\n0.272169 0.157440 0.526077 N\n0.612183 0.028577 0.971887 N\n0.648341 0.953609 0.500308 N\n0.899249 0.258290 0.463662 N\n0.632566 0.703777 0.156344 N\n0.437855 0.536597 0.111145 N\n0.345730 0.507739 0.097430 N\n0.442312 0.200960 0.839253 N\n0.885495 0.735719 0.082705 N\n0.065375 0.862733 0.553555 N\n0.294867 0.026915 0.070773 N\n0.580691 0.556818 0.743225 N\n0.501989 0.936589 0.223063 N\n0.019500 0.930147 0.621965 N\n0.646792 0.382163 0.117232 N\n0.656728 0.990330 0.589582 N\n0.049687 0.962598 0.131029 N\n0.820816 0.805420 0.424342 N\n0.918078 0.197328 0.205730 N\n0.479121 0.173247 0.204666 N\n0.104858 0.377299 0.297183 N\n0.230295 0.642575 0.255929 N\n0.588205 0.389347 0.017927 N\n0.670363 0.221837 0.645978 N\n0.893589 0.314759 0.981449 N\n0.779140 0.974841 0.186973 N\n0.221610 0.956357 0.728139 N\n0.511461 0.158651 0.443365 N\n0.206235 0.287029 0.738478 N\n0.544432 0.453264 0.437324 N\n0.396396 0.433621 0.641300 N\n0.474620 0.804740 0.693829 N\n0.653246 0.105744 0.024156 N\n0.385509 0.226404 0.918122 N\n0.774631 0.542640 0.948102 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.441806143331848,
"density_atomic": 0.0638941303576176,
"volume": 1565.0889908086492,
"volume_molar": 9.425186204576033,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -557.09173255,
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"energy_above_hull": null,
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"energy_uncorrected": -539.04173255,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.895000Z",
"spacegroup": 1
},
{
"id": "mp-1018640",
"created_at": "2022-09-04T14:42:44.201619Z",
"structure_string": "Tm1 Cu2 S2\n1.0\n1.968919 -3.410268 0.000000\n1.968919 3.410268 0.000000\n0.000000 0.000000 6.238565\nTm Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.666667 0.333333 0.663293 Cu\n0.333333 0.666667 0.336707 Cu\n0.666667 0.333333 0.261539 S\n0.333333 0.666667 0.738461 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"S"
],
"chemical_system": "Cu-S-Tm",
"density": 7.1385325660324055,
"density_atomic": 0.059681392065053254,
"volume": 83.77820669045312,
"volume_molar": 10.090483066205648,
"formula_full": "Tm1 Cu2 S2",
"formula_reduced": "Tm(CuS)2",
"formula_anonymous": "AB2C2",
"energy": -25.798196090000005,
"energy_per_atom": -5.159639218000001,
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"energy_uncorrected": -24.792196090000004,
"band_gap": 0.0,
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"total_magnetization": 0.0010717,
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"updated_at": "2021-11-28T01:35:56.510000Z",
"spacegroup": 164
},
{
"id": "mp-863399",
"created_at": "2022-09-04T14:42:44.202439Z",
"structure_string": "V18 Cu20 O57\n1.0\n7.853891 0.000000 0.000000\n0.590207 12.191875 0.000000\n0.589072 5.322492 10.969478\nV Cu O\n18 20 57\ndirect\n0.905058 0.712971 0.887460 V\n0.852439 0.357966 0.476050 V\n0.515201 0.692539 0.810468 V\n0.195851 0.023625 0.138424 V\n0.252142 0.073195 0.365728 V\n0.919001 0.409685 0.699234 V\n0.583285 0.751224 0.031552 V\n0.094942 0.287029 0.112540 V\n0.430015 0.954904 0.789477 V\n0.569985 0.045096 0.210523 V\n0.238378 0.379339 0.551131 V\n0.080999 0.590315 0.300766 V\n0.416715 0.248776 0.968448 V\n0.747858 0.926805 0.634272 V\n0.147561 0.642034 0.523950 V\n0.484799 0.307461 0.189532 V\n0.804149 0.976375 0.861576 V\n0.761622 0.620661 0.448869 V\n0.848386 0.849807 0.166063 Cu\n0.918880 0.900220 0.382887 Cu\n0.161119 0.823945 0.019696 Cu\n0.171214 0.843627 0.647569 Cu\n0.838881 0.176055 0.980304 Cu\n0.081120 0.099780 0.617113 Cu\n0.414782 0.768312 0.281899 Cu\n0.151614 0.150193 0.833937 Cu\n0.485569 0.819370 0.499803 Cu\n0.832280 0.667715 0.667620 Cu\n0.167720 0.332285 0.332380 Cu\n0.514431 0.180630 0.500197 Cu\n0.182370 0.514589 0.834145 Cu\n0.585218 0.231688 0.718101 Cu\n0.254259 0.565203 0.050473 Cu\n0.494496 0.489505 0.688412 Cu\n0.828786 0.156373 0.352431 Cu\n0.505504 0.510495 0.311588 Cu\n0.745741 0.434797 0.949527 Cu\n0.817630 0.485411 0.165855 Cu\n0.879889 0.680125 0.293794 O\n0.921207 0.721929 0.488454 O\n0.936585 0.795483 0.706496 O\n0.982354 0.844920 0.902405 O\n0.867202 0.017643 0.694333 O\n0.200087 0.686100 0.360008 O\n0.914465 0.082127 0.884456 O\n0.249619 0.748419 0.550455 O\n0.085535 0.917873 0.115544 O\n0.132798 0.982357 0.305667 O\n0.017646 0.155080 0.097595 O\n0.353970 0.822684 0.760961 O\n0.515699 0.685158 0.181814 O\n0.182059 0.016821 0.515353 O\n0.849333 0.350361 0.848421 O\n0.396299 0.864274 0.958000 O\n0.063415 0.204517 0.293504 O\n0.585387 0.716419 0.416641 O\n0.252996 0.050505 0.750791 O\n0.918742 0.383724 0.082500 O\n0.078793 0.278071 0.511546 O\n0.409320 0.945157 0.184067 O\n0.958466 0.451228 0.308178 O\n0.284714 0.121758 0.976154 O\n0.627261 0.783824 0.640949 O\n0.454037 0.988501 0.373419 O\n0.120111 0.319875 0.706206 O\n0.000000 0.500000 0.500000 O\n0.667087 0.832674 0.832788 O\n0.332913 0.167326 0.167212 O\n0.214952 0.346631 0.961816 O\n0.545963 0.011499 0.626581 O\n0.372739 0.216176 0.359051 O\n0.041534 0.548772 0.691822 O\n0.715286 0.878242 0.023846 O\n0.590680 0.054843 0.815933 O\n0.254093 0.388804 0.156799 O\n0.414613 0.283581 0.583359 O\n0.747004 0.949495 0.249209 O\n0.081258 0.616276 0.917500 O\n0.269293 0.463656 0.373553 O\n0.603701 0.135726 0.042000 O\n0.150667 0.649639 0.151579 O\n0.484301 0.314842 0.818186 O\n0.817941 0.983179 0.484647 O\n0.646030 0.177316 0.239039 O\n0.315074 0.511303 0.571121 O\n0.530603 0.354316 0.026729 O\n0.583517 0.414690 0.217897 O\n0.416483 0.585310 0.782103 O\n0.750381 0.251581 0.449545 O\n0.469397 0.645684 0.973271 O\n0.799913 0.313900 0.639992 O\n0.684926 0.488697 0.428879 O\n0.730707 0.536344 0.626447 O\n0.745907 0.611196 0.843201 O\n0.785048 0.653369 0.038184 O\n",
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"chemical_system": "Cu-O-V",
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"volume": 1050.367637562677,
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"formula_full": "V18 Cu20 O57",
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"updated_at": "2021-11-28T01:35:54.108000Z",
"spacegroup": 2
},
{
"id": "mp-1041330",
"created_at": "2022-09-04T14:42:44.213238Z",
"structure_string": "Ca6 Fe12 O24\n1.0\n3.130575 5.439831 0.000000\n-3.130575 5.439831 0.000000\n0.000000 0.168838 15.528627\nCa Fe O\n6 12 24\ndirect\n0.833619 0.833619 0.045133 Ca\n0.504189 0.504189 0.380063 Ca\n0.166930 0.166930 0.337593 Ca\n0.169474 0.169474 0.718250 Ca\n0.500639 0.500639 0.995910 Ca\n0.500570 0.500570 0.621213 Ca\n0.338172 0.823718 0.164818 Fe\n0.339582 0.339582 0.165570 Fe\n0.999655 0.505895 0.500374 Fe\n0.823718 0.338172 0.164818 Fe\n0.012716 0.012716 0.511013 Fe\n0.833460 0.833460 0.662132 Fe\n0.831531 0.831531 0.283128 Fe\n0.671784 0.160528 0.828699 Fe\n0.505895 0.999655 0.500374 Fe\n0.673499 0.673499 0.828723 Fe\n0.160528 0.671784 0.828699 Fe\n0.167595 0.167595 0.952290 Fe\n0.649401 0.203116 0.097855 O\n0.499178 0.499178 0.235969 O\n0.648068 0.648068 0.096991 O\n0.203116 0.649401 0.097855 O\n0.317501 0.864627 0.442092 O\n0.491780 0.002117 0.238421 O\n0.171525 0.171525 0.576834 O\n0.003592 0.003592 0.240245 O\n0.167116 0.167116 0.083586 O\n0.321133 0.321133 0.438105 O\n0.864627 0.317501 0.442092 O\n0.002117 0.491780 0.238421 O\n0.974777 0.557069 0.754347 O\n0.113933 0.695586 0.578190 O\n0.694313 0.694313 0.578959 O\n0.833613 0.833613 0.898750 O\n0.821551 0.821551 0.410602 O\n0.975416 0.975416 0.753277 O\n0.557069 0.974777 0.754347 O\n0.695586 0.113933 0.578190 O\n0.837739 0.334055 0.901968 O\n0.332326 0.332326 0.902053 O\n0.502671 0.502671 0.770284 O\n0.334055 0.837739 0.901968 O\n",
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"formula_full": "Ca6 Fe12 O24",
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{
"id": "mp-615820",
"created_at": "2022-09-04T14:42:44.221812Z",
"structure_string": "Pu8 Pt4\n1.0\n4.638928 -0.000081 0.000345\n-0.000302 7.002093 0.063558\n0.000472 0.082502 8.973631\nPu Pt\n8 4\ndirect\n0.749930 0.650918 0.581135 Pu\n0.249967 0.843243 0.080776 Pu\n0.249934 0.981462 0.681701 Pu\n0.749947 0.017137 0.322062 Pu\n0.250143 0.483910 0.816728 Pu\n0.750024 0.518008 0.178203 Pu\n0.750083 0.158582 0.919190 Pu\n0.249977 0.345582 0.418171 Pu\n0.749873 0.233930 0.599257 Pt\n0.750130 0.740803 0.899191 Pt\n0.249998 0.763193 0.402142 Pt\n0.249996 0.263233 0.101446 Pt\n",
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"density": 15.567028996094015,
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"volume": 291.4589978740331,
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"formula_full": "Pu8 Pt4",
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{
"id": "mp-2242",
"created_at": "2022-09-04T14:42:44.222178Z",
"structure_string": "Ge4 S4\n1.0\n3.665881 0.000000 0.000000\n0.000000 4.454533 0.000000\n0.000000 0.000000 10.769622\nGe S\n4 4\ndirect\n0.250000 0.364672 0.874293 Ge\n0.750000 0.635328 0.125707 Ge\n0.750000 0.864672 0.625707 Ge\n0.250000 0.135328 0.374293 Ge\n0.250000 0.502149 0.652755 S\n0.750000 0.497851 0.347245 S\n0.750000 0.002149 0.847245 S\n0.250000 0.997851 0.152755 S\n",
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{
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{
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"structure_string": "Cs32 Si8 Te32\n1.0\n15.372116 0.000000 0.000000\n0.000000 15.372116 0.000000\n0.000000 0.000000 15.372116\nCs Si Te\n32 8 32\ndirect\n0.132745 0.912190 0.350515 Cs\n0.412190 0.632745 0.850515 Cs\n0.867255 0.912190 0.649485 Cs\n0.587810 0.632745 0.149485 Cs\n0.587810 0.367255 0.850515 Cs\n0.350515 0.867255 0.087810 Cs\n0.087810 0.350515 0.867255 Cs\n0.649924 0.649924 0.649924 Cs\n0.367255 0.850515 0.587810 Cs\n0.850076 0.850076 0.149924 Cs\n0.632745 0.149485 0.587810 Cs\n0.867255 0.087810 0.350515 Cs\n0.132745 0.087810 0.649485 Cs\n0.850515 0.587810 0.367255 Cs\n0.149924 0.850076 0.850076 Cs\n0.912190 0.649485 0.867255 Cs\n0.649485 0.132745 0.087810 Cs\n0.412190 0.367255 0.149485 Cs\n0.912190 0.350515 0.132745 Cs\n0.350515 0.132745 0.912190 Cs\n0.367255 0.149485 0.412190 Cs\n0.350076 0.649924 0.350076 Cs\n0.850515 0.412190 0.632745 Cs\n0.149924 0.149924 0.149924 Cs\n0.149485 0.587810 0.632745 Cs\n0.149485 0.412190 0.367255 Cs\n0.087810 0.649485 0.132745 Cs\n0.850076 0.149924 0.850076 Cs\n0.632745 0.850515 0.412190 Cs\n0.649485 0.867255 0.912190 Cs\n0.649924 0.350076 0.350076 Cs\n0.350076 0.350076 0.649924 Cs\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.750000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.000000 0.000000 Si\n0.604709 0.907934 0.659378 Te\n0.840622 0.592066 0.104709 Te\n0.340622 0.395291 0.907934 Te\n0.659378 0.395291 0.092066 Te\n0.840622 0.407934 0.895291 Te\n0.104709 0.840622 0.592066 Te\n0.604709 0.092066 0.340622 Te\n0.592066 0.895291 0.159378 Te\n0.404354 0.404354 0.404354 Te\n0.159378 0.592066 0.895291 Te\n0.895291 0.840622 0.407934 Te\n0.092066 0.340622 0.604709 Te\n0.159378 0.407934 0.104709 Te\n0.395291 0.092066 0.659378 Te\n0.407934 0.895291 0.840622 Te\n0.592066 0.104709 0.840622 Te\n0.095646 0.095646 0.904354 Te\n0.595646 0.404354 0.595646 Te\n0.340622 0.604709 0.092066 Te\n0.404354 0.595646 0.595646 Te\n0.092066 0.659378 0.395291 Te\n0.907934 0.340622 0.395291 Te\n0.895291 0.159378 0.592066 Te\n0.595646 0.595646 0.404354 Te\n0.104709 0.159378 0.407934 Te\n0.904354 0.904354 0.904354 Te\n0.095646 0.904354 0.095646 Te\n0.407934 0.104709 0.159378 Te\n0.904354 0.095646 0.095646 Te\n0.659378 0.604709 0.907934 Te\n0.395291 0.907934 0.340622 Te\n0.907934 0.659378 0.604709 Te\n",
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{
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