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{
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{
"id": "mp-778115",
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"structure_string": "Li8 Bi4 B4 O16\n1.0\n5.025227 0.000000 0.000000\n0.000000 7.188281 0.000000\n0.000000 0.253378 11.116930\nLi Bi B O\n8 4 4 16\ndirect\n0.347958 0.085051 0.799472 Li\n0.152042 0.085051 0.299472 Li\n0.219484 0.187658 0.572247 Li\n0.280516 0.187658 0.072247 Li\n0.719484 0.812342 0.927753 Li\n0.780516 0.812342 0.427753 Li\n0.847958 0.914949 0.700528 Li\n0.652042 0.914949 0.200528 Li\n0.234993 0.503069 0.868193 Bi\n0.734993 0.496931 0.631807 Bi\n0.265007 0.503069 0.368193 Bi\n0.765007 0.496931 0.131807 Bi\n0.792978 0.173602 0.917767 B\n0.707022 0.173602 0.417767 B\n0.292978 0.826398 0.582233 B\n0.207022 0.826398 0.082233 B\n0.718067 0.044470 0.835407 O\n0.781933 0.044470 0.335407 O\n0.066264 0.225871 0.922940 O\n0.433736 0.225871 0.422940 O\n0.885814 0.249975 0.496979 O\n0.350054 0.384980 0.689884 O\n0.614186 0.249975 0.996979 O\n0.149946 0.384980 0.189884 O\n0.850054 0.615020 0.810116 O\n0.385814 0.750025 0.003021 O\n0.649946 0.615020 0.310116 O\n0.114186 0.750025 0.503021 O\n0.566264 0.774129 0.577060 O\n0.933736 0.774129 0.077060 O\n0.218067 0.955530 0.664593 O\n0.281933 0.955530 0.164593 O\n",
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"elements": [
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],
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"formula_full": "Li8 Bi4 B4 O16",
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"spacegroup": 14
},
{
"id": "mp-1187232",
"created_at": "2022-09-04T14:42:43.995867Z",
"structure_string": "Sr3 U1\n1.0\n5.619066 0.000000 0.000000\n0.000000 5.619066 0.000000\n0.000000 0.000000 5.619066\nSr U\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 U\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.022545900791272982,
"volume": 177.4158432183074,
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"formula_full": "Sr3 U1",
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"updated_at": "2021-11-28T01:35:57.441000Z",
"spacegroup": 221
},
{
"id": "mp-1206690",
"created_at": "2022-09-04T14:42:44.173862Z",
"structure_string": "Rb2 Na1 Sm1 F6\n1.0\n-4.561369 -4.561369 0.000000\n-4.561369 0.000000 -4.561369\n0.000000 -4.561369 -4.561369\nRb Na Sm F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.753941 0.753941 0.246059 F\n0.246059 0.246059 0.753941 F\n0.753941 0.246059 0.753941 F\n0.246059 0.753941 0.246059 F\n0.246059 0.753941 0.753941 F\n0.753941 0.246059 0.246059 F\n",
"nsites": 10,
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"elements": [
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"Na",
"Sm",
"F"
],
"chemical_system": "F-Na-Rb-Sm",
"density": 4.009224679424278,
"density_atomic": 0.052684684579090015,
"volume": 189.8084819125764,
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"formula_full": "Rb2 Na1 Sm1 F6",
"formula_reduced": "Rb2NaSmF6",
"formula_anonymous": "ABC2D6",
"energy": -54.89313319,
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"updated_at": "2021-11-28T01:35:53.951000Z",
"spacegroup": 225
},
{
"id": "mp-1225201",
"created_at": "2022-09-04T14:42:43.479784Z",
"structure_string": "Gd4 Ta12 O36\n1.0\n-5.587085 0.000000 0.000000\n-0.001291 9.706400 0.000000\n-0.000500 0.090231 -13.697020\nGd Ta O\n4 12 36\ndirect\n0.274986 0.083558 0.918208 Gd\n0.276518 0.425611 0.573790 Gd\n0.723482 0.574389 0.426210 Gd\n0.725014 0.916442 0.081792 Gd\n0.747427 0.915504 0.333166 Ta\n0.754342 0.261007 0.001425 Ta\n0.753608 0.584821 0.674400 Ta\n0.245261 0.084112 0.172169 Ta\n0.252175 0.416828 0.833881 Ta\n0.246428 0.763427 0.500913 Ta\n0.753572 0.236573 0.499087 Ta\n0.747825 0.583172 0.166119 Ta\n0.754739 0.915888 0.827831 Ta\n0.246392 0.415179 0.325600 Ta\n0.245658 0.738993 0.998575 Ta\n0.252573 0.084496 0.666834 Ta\n0.730446 0.424720 0.575049 O\n0.755110 0.751013 0.248982 O\n0.744863 0.073979 0.926288 O\n0.255137 0.926021 0.073712 O\n0.244890 0.248987 0.751018 O\n0.269554 0.575280 0.424951 O\n0.512624 0.987317 0.235765 O\n0.488081 0.310651 0.913182 O\n0.499836 0.647973 0.574009 O\n0.500164 0.352027 0.425991 O\n0.511919 0.689349 0.086818 O\n0.487376 0.012683 0.764235 O\n0.000310 0.152067 0.075599 O\n0.007641 0.492002 0.741956 O\n0.992590 0.820567 0.414935 O\n0.992359 0.507998 0.258044 O\n0.999690 0.847933 0.924401 O\n0.007410 0.179433 0.585065 O\n0.742663 0.083889 0.412805 O\n0.743496 0.419896 0.083103 O\n0.745002 0.752447 0.747731 O\n0.254998 0.247553 0.252269 O\n0.256504 0.580104 0.916897 O\n0.257337 0.916111 0.587195 O\n0.010484 0.316774 0.914449 O\n0.000322 0.643368 0.571672 O\n0.989578 0.991462 0.240137 O\n0.499732 0.851564 0.926197 O\n0.487063 0.185020 0.584782 O\n0.513075 0.508892 0.261492 O\n0.989516 0.683226 0.085551 O\n0.010422 0.008538 0.759863 O\n0.999678 0.356632 0.428328 O\n0.486925 0.491108 0.738508 O\n0.512937 0.814980 0.415218 O\n0.500268 0.148436 0.073803 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Ta",
"O"
],
"chemical_system": "Gd-O-Ta",
"density": 7.547921683444487,
"density_atomic": 0.070005762537963,
"volume": 742.7959944269049,
"volume_molar": 8.60235006615961,
"formula_full": "Gd4 Ta12 O36",
"formula_reduced": "GdTa3O9",
"formula_anonymous": "AB3C9",
"energy": -557.35467132,
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"band_gap": 2.0074,
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"updated_at": "2021-11-28T01:35:52.666000Z",
"spacegroup": 2
},
{
"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": [
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],
"chemical_system": "Pt-Ti",
"density": 17.0474706530304,
"density_atomic": 0.06486127752286447,
"volume": 123.34015464280506,
"volume_molar": 9.284647157739245,
"formula_full": "Ti2 Pt6",
"formula_reduced": "TiPt3",
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"spacegroup": 194
},
{
"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,
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],
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"density": 4.441806143331848,
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"volume": 1565.0889908086492,
"volume_molar": 9.425186204576033,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
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"energy": -557.09173255,
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"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,
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"elements": [
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"S"
],
"chemical_system": "Cu-S-Tm",
"density": 7.1385325660324055,
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"volume": 83.77820669045312,
"volume_molar": 10.090483066205648,
"formula_full": "Tm1 Cu2 S2",
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"energy": -25.798196090000005,
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{
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{
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{
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{
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{
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}