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{
"id": "mp-540619",
"created_at": "2022-09-04T14:40:23.896135Z",
"structure_string": "K12 Sn4 Te12\n1.0\n13.883245 0.000000 0.000000\n0.000000 9.728075 0.000000\n0.000000 4.402221 8.698226\nK Sn Te\n12 4 12\ndirect\n0.718195 0.054864 0.796518 K\n0.218195 0.945136 0.703482 K\n0.281805 0.945136 0.203482 K\n0.781805 0.054864 0.296518 K\n0.065409 0.276252 0.206532 K\n0.565409 0.723748 0.293468 K\n0.934591 0.723748 0.793468 K\n0.434591 0.276252 0.706532 K\n0.656808 0.501637 0.010941 K\n0.156808 0.498363 0.489059 K\n0.343192 0.498363 0.989059 K\n0.843192 0.501637 0.510941 K\n0.991744 0.845478 0.123822 Sn\n0.491744 0.154522 0.376178 Sn\n0.008256 0.154522 0.876178 Sn\n0.508256 0.845478 0.623822 Sn\n0.025030 0.855618 0.400040 Te\n0.525030 0.144382 0.099960 Te\n0.974970 0.144382 0.599960 Te\n0.474970 0.855618 0.900040 Te\n0.806905 0.739175 0.117901 Te\n0.306905 0.260825 0.382099 Te\n0.193095 0.260825 0.882099 Te\n0.693095 0.739175 0.617901 Te\n0.133720 0.670725 0.074652 Te\n0.633720 0.329275 0.425348 Te\n0.866280 0.329275 0.925348 Te\n0.366280 0.670725 0.574652 Te\n",
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{
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"structure_string": "Cr4 C84 O24\n1.0\n11.865862 0.000000 0.000000\n0.000000 10.751603 0.000000\n0.000000 10.636007 15.239370\nCr C O\n4 84 24\ndirect\n0.376586 0.051215 0.974096 Cr\n0.123414 0.051215 0.474096 Cr\n0.623414 0.948785 0.025904 Cr\n0.876586 0.948785 0.525904 Cr\n0.560686 0.108534 0.756976 C\n0.939314 0.108534 0.256976 C\n0.439314 0.891466 0.243024 C\n0.060686 0.891466 0.743024 C\n0.661002 0.099931 0.720995 C\n0.838998 0.099931 0.220995 C\n0.338998 0.900069 0.279005 C\n0.161002 0.900069 0.779005 C\n0.698250 0.115457 0.648615 C\n0.801750 0.115457 0.148615 C\n0.301750 0.884543 0.351385 C\n0.198250 0.884543 0.851385 C\n0.594192 0.146267 0.614357 C\n0.905808 0.146267 0.114357 C\n0.405808 0.853733 0.385643 C\n0.094192 0.853733 0.885643 C\n0.482649 0.169217 0.611653 C\n0.017351 0.169217 0.111653 C\n0.517351 0.830783 0.388347 C\n0.982649 0.830783 0.888347 C\n0.485132 0.144956 0.690384 C\n0.014868 0.144956 0.190384 C\n0.514868 0.855044 0.309616 C\n0.985132 0.855044 0.809616 C\n0.415837 0.583499 0.070070 C\n0.084163 0.583499 0.570070 C\n0.584163 0.416501 0.929930 C\n0.915837 0.416501 0.429930 C\n0.316418 0.537822 0.052040 C\n0.183582 0.537822 0.552040 C\n0.683582 0.462178 0.947960 C\n0.816418 0.462178 0.447960 C\n0.270329 0.415299 0.063472 C\n0.229671 0.415299 0.563472 C\n0.729671 0.584701 0.936528 C\n0.770329 0.584701 0.436528 C\n0.361612 0.332074 0.106252 C\n0.138388 0.332074 0.606252 C\n0.638388 0.667926 0.893748 C\n0.861612 0.667926 0.393748 C\n0.465472 0.304928 0.140857 C\n0.034528 0.304928 0.640857 C\n0.534528 0.695072 0.859143 C\n0.965472 0.695072 0.359143 C\n0.477282 0.448541 0.114522 C\n0.022718 0.448541 0.614522 C\n0.522718 0.551459 0.885478 C\n0.977282 0.551459 0.385478 C\n0.069503 0.293934 0.875658 C\n0.430497 0.293934 0.375658 C\n0.930497 0.706066 0.124342 C\n0.569503 0.706066 0.624342 C\n0.013728 0.432543 0.834594 C\n0.486272 0.432543 0.334594 C\n0.986272 0.567457 0.165406 C\n0.513728 0.567457 0.665406 C\n0.914149 0.498866 0.801651 C\n0.585851 0.498866 0.301651 C\n0.085851 0.501134 0.198349 C\n0.414149 0.501134 0.698349 C\n0.871977 0.365454 0.823820 C\n0.628023 0.365454 0.323820 C\n0.128023 0.634546 0.176180 C\n0.371977 0.634546 0.676180 C\n0.873934 0.217048 0.857654 C\n0.626066 0.217048 0.357654 C\n0.126066 0.782952 0.142346 C\n0.373934 0.782952 0.642346 C\n0.982417 0.203800 0.880068 C\n0.517583 0.203800 0.380068 C\n0.017583 0.796200 0.119932 C\n0.482417 0.796200 0.619932 C\n0.538634 0.074702 0.844569 C\n0.961366 0.074702 0.344569 C\n0.461366 0.925298 0.155431 C\n0.038634 0.925298 0.655431 C\n0.445771 0.736174 0.045026 C\n0.054229 0.736174 0.545026 C\n0.554229 0.263826 0.954974 C\n0.945771 0.263826 0.454974 C\n0.190406 0.270878 0.902527 C\n0.309594 0.270878 0.402527 C\n0.809594 0.729122 0.097473 C\n0.690406 0.729122 0.597473 C\n0.437980 0.096610 0.859660 O\n0.062020 0.096610 0.359660 O\n0.562020 0.903390 0.140340 O\n0.937980 0.903390 0.640340 O\n0.621893 0.024236 0.897906 O\n0.878107 0.024236 0.397906 O\n0.378107 0.975764 0.102094 O\n0.121893 0.975764 0.602094 O\n0.365787 0.833480 0.015268 O\n0.134213 0.833480 0.515268 O\n0.634213 0.166520 0.984732 O\n0.865787 0.166520 0.484732 O\n0.548089 0.759330 0.054249 O\n0.951911 0.759330 0.554249 O\n0.451911 0.240670 0.945751 O\n0.048089 0.240670 0.445751 O\n0.226820 0.129960 0.938165 O\n0.273180 0.129960 0.438165 O\n0.773180 0.870040 0.061835 O\n0.726820 0.870040 0.561835 O\n0.244732 0.378237 0.889819 O\n0.255268 0.378237 0.389819 O\n0.755268 0.621763 0.110181 O\n0.744732 0.621763 0.610181 O\n",
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"elements": [
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"C",
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"density": 1.3673047153230917,
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"volume": 1944.193677612608,
"volume_molar": 10.453757135076058,
"formula_full": "Cr4 C84 O24",
"formula_reduced": "Cr(C7O2)3",
"formula_anonymous": "AB6C21",
"energy": -868.4462005500001,
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"updated_at": "2021-11-28T01:35:06.124000Z",
"spacegroup": 14
},
{
"id": "mp-1095832",
"created_at": "2022-09-04T14:40:23.905891Z",
"structure_string": "Ti1 Be1 Ni2\n1.0\n-4.209051 5.019270 7.148905\n4.209051 -5.019270 7.148905\n4.209051 5.019270 -7.148905\nTi Be Ni\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Be\n0.000000 0.256950 0.256950 Ni\n0.000000 0.743050 0.743050 Ni\n",
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"density": 0.47900213812381054,
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"volume": 604.121460133474,
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"formula_full": "Ti1 Be1 Ni2",
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"spacegroup": 71
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{
"id": "mp-1251718",
"created_at": "2022-09-04T14:40:23.926917Z",
"structure_string": "Ba8 Al16 O48\n1.0\n11.397091 -0.000007 -0.000299\n0.000334 13.018392 -0.000528\n-0.000169 -0.000300 7.568521\nBa Al O\n8 16 48\ndirect\n0.638377 0.345690 0.087377 Ba\n0.138397 0.154309 0.912608 Ba\n0.361616 0.845685 0.412659 Ba\n0.861636 0.654305 0.587388 Ba\n0.361623 0.654310 0.912623 Ba\n0.861603 0.845691 0.087392 Ba\n0.638384 0.154315 0.587341 Ba\n0.138364 0.345695 0.412612 Ba\n0.610594 0.028471 0.149089 Al\n0.110609 0.471518 0.850927 Al\n0.389379 0.528448 0.350903 Al\n0.889403 0.971545 0.649096 Al\n0.389406 0.971529 0.850911 Al\n0.889391 0.528482 0.149073 Al\n0.610621 0.471552 0.649097 Al\n0.110597 0.028455 0.350904 Al\n0.875850 0.112475 0.297635 Al\n0.375869 0.387521 0.702400 Al\n0.124137 0.612480 0.202389 Al\n0.624161 0.887536 0.797599 Al\n0.124150 0.887525 0.702365 Al\n0.624131 0.612479 0.297600 Al\n0.875863 0.387520 0.797611 Al\n0.375839 0.112464 0.202401 Al\n0.006919 0.194064 0.247214 O\n0.506924 0.305907 0.752795 O\n0.993098 0.694120 0.252756 O\n0.493100 0.805921 0.747221 O\n0.993081 0.805936 0.752786 O\n0.493076 0.694093 0.247205 O\n0.006902 0.305880 0.747244 O\n0.506900 0.194079 0.252779 O\n0.491795 0.029926 0.303997 O\n0.991825 0.470025 0.695971 O\n0.508181 0.529929 0.195989 O\n0.008227 0.970093 0.803976 O\n0.508205 0.970074 0.696003 O\n0.008175 0.529975 0.304029 O\n0.491819 0.470071 0.804011 O\n0.991773 0.029907 0.196024 O\n0.769142 0.213563 0.277849 O\n0.269144 0.286448 0.722126 O\n0.230880 0.713538 0.222143 O\n0.730875 0.786453 0.777814 O\n0.230858 0.786437 0.722151 O\n0.730856 0.713552 0.277874 O\n0.769120 0.286462 0.777857 O\n0.269125 0.213547 0.222186 O\n0.584556 0.135372 0.998936 O\n0.084587 0.364628 0.001092 O\n0.415424 0.635362 0.501039 O\n0.915417 0.864640 0.498939 O\n0.415444 0.864628 0.001064 O\n0.915413 0.635372 0.998908 O\n0.584576 0.364638 0.498961 O\n0.084583 0.135360 0.501061 O\n0.750371 0.032850 0.243810 O\n0.250400 0.467157 0.756276 O\n0.249593 0.532812 0.256249 O\n0.749623 0.967179 0.743787 O\n0.249629 0.967150 0.756190 O\n0.749600 0.532843 0.243724 O\n0.750407 0.467188 0.743751 O\n0.250377 0.032822 0.256213 O\n0.891126 0.088893 0.531931 O\n0.391136 0.411114 0.468107 O\n0.108844 0.588871 0.968103 O\n0.608893 0.911129 0.031891 O\n0.108874 0.911107 0.468069 O\n0.608864 0.588886 0.531893 O\n0.891156 0.411129 0.031897 O\n0.391107 0.088871 0.968109 O\n",
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{
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{
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"structure_string": "Ti8 Nb4 Ni36\n1.0\n2.559167 -4.432607 0.000000\n2.559167 4.432607 0.000000\n0.000000 0.000000 25.293249\nTi Nb Ni\n8 4 36\ndirect\n0.000000 0.000000 0.666421 Ti\n0.000000 0.000000 0.333579 Ti\n0.666667 0.333333 0.916422 Ti\n0.666667 0.333333 0.583751 Ti\n0.666667 0.333333 0.250630 Ti\n0.666667 0.333333 0.083578 Ti\n0.666667 0.333333 0.749370 Ti\n0.666667 0.333333 0.416249 Ti\n0.333333 0.666667 0.831823 Nb\n0.333333 0.666667 0.500000 Nb\n0.333333 0.666667 0.168177 Nb\n0.000000 0.000000 0.000000 Nb\n0.837492 0.162508 0.833338 Ni\n0.837720 0.162280 0.500000 Ni\n0.837492 0.162508 0.166662 Ni\n0.837492 0.674983 0.833338 Ni\n0.837720 0.675439 0.500000 Ni\n0.837492 0.674983 0.166662 Ni\n0.325017 0.162508 0.833338 Ni\n0.324561 0.162280 0.500000 Ni\n0.325017 0.162508 0.166662 Ni\n0.496040 0.503960 0.000000 Ni\n0.495542 0.504458 0.666623 Ni\n0.495542 0.504458 0.333377 Ni\n0.496040 0.992081 0.000000 Ni\n0.495542 0.991085 0.666623 Ni\n0.495542 0.991085 0.333377 Ni\n0.007919 0.503960 0.000000 Ni\n0.008915 0.504458 0.666623 Ni\n0.008915 0.504458 0.333377 Ni\n0.666221 0.833111 0.916608 Ni\n0.668134 0.834067 0.584061 Ni\n0.668532 0.834266 0.250839 Ni\n0.166889 0.833111 0.916608 Ni\n0.165933 0.834067 0.584061 Ni\n0.165734 0.834266 0.250839 Ni\n0.166889 0.333779 0.916608 Ni\n0.165933 0.331866 0.584061 Ni\n0.165734 0.331468 0.250839 Ni\n0.666221 0.833111 0.083392 Ni\n0.668532 0.834266 0.749161 Ni\n0.668134 0.834067 0.415939 Ni\n0.166889 0.833111 0.083392 Ni\n0.165734 0.834266 0.749161 Ni\n0.165933 0.834067 0.415939 Ni\n0.165734 0.331468 0.749161 Ni\n0.165933 0.331866 0.415939 Ni\n0.166889 0.333779 0.083392 Ni\n",
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{
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