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{
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"results": [
{
"id": "mp-1234857",
"created_at": "2022-09-04T14:44:21.551410Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.267889 -0.395201 1.195935\n0.651378 -0.188809 -8.930586\n-1.012957 -12.180854 -0.267812\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.903877 0.300117 0.917332 Mg\n0.449729 0.498740 0.840393 H\n0.998414 0.004772 0.720979 H\n0.515932 0.462083 0.264958 H\n0.038211 0.978816 0.248792 H\n0.402405 0.771364 0.944621 C\n0.854309 0.218366 0.547017 C\n0.749926 0.306123 0.086601 C\n0.077471 0.754141 0.440136 C\n0.583620 0.761712 0.802760 S\n0.041133 0.249135 0.666642 S\n0.491072 0.231901 0.209534 S\n0.944778 0.733762 0.305874 S\n0.627212 0.601664 0.811234 O\n0.133221 0.102657 0.672516 O\n0.397641 0.381842 0.225402 O\n0.882433 0.891950 0.291344 O\n0.838318 0.878215 0.800012 O\n0.257429 0.387012 0.639114 O\n0.275085 0.114831 0.175321 O\n0.697799 0.611712 0.330517 O\n0.422122 0.781427 0.724046 O\n0.841882 0.242339 0.765645 O\n0.601862 0.195148 0.303072 O\n0.151250 0.721477 0.222166 O\n0.397016 0.919783 0.956560 F\n0.753166 0.336792 0.536135 F\n0.849551 0.162158 0.064076 F\n0.156738 0.628796 0.462421 F\n0.153702 0.676606 0.954293 F\n0.664078 0.081363 0.566465 F\n0.946537 0.405252 0.131496 F\n0.282010 0.884912 0.430257 F\n0.521209 0.725940 0.022655 F\n0.025239 0.216721 0.456044 F\n0.270002 0.381107 0.883908 F\n0.891122 0.763547 0.524109 F\n",
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"formula_full": "Mg1 H4 C4 S4 O12 F12",
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"spacegroup": 1
},
{
"id": "mp-571387",
"created_at": "2022-09-04T14:43:54.815361Z",
"structure_string": "Mg2 Cl4\n1.0\n3.669437 0.000000 0.000000\n0.000000 6.320725 0.000000\n0.000000 0.000000 6.509921\nMg Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.250000 0.727027 Cl\n0.500000 0.250000 0.171598 Cl\n0.000000 0.750000 0.272973 Cl\n0.500000 0.750000 0.828402 Cl\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.0942290039365123,
"density_atomic": 0.03973829237085616,
"volume": 150.9878669170084,
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"formula_full": "Mg2 Cl4",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
"energy": -23.33679691,
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"updated_at": "2021-11-28T01:36:22.026000Z",
"spacegroup": 51
},
{
"id": "mp-1196083",
"created_at": "2022-09-04T14:44:15.855092Z",
"structure_string": "K4 H8 Au4 C16 N16 O4\n1.0\n6.823444 0.000000 0.000000\n0.000000 7.505780 0.000000\n0.000000 0.000000 17.511493\nK H Au C N O\n4 8 4 16 16 4\ndirect\n0.739919 0.467944 0.982656 K\n0.760081 0.532056 0.482656 K\n0.239919 0.032056 0.017344 K\n0.260081 0.967944 0.517344 K\n0.314698 0.687611 0.930357 H\n0.185302 0.312389 0.430357 H\n0.814698 0.812389 0.069643 H\n0.685302 0.187611 0.569643 H\n0.277013 0.592631 0.008089 H\n0.222987 0.407369 0.508089 H\n0.777013 0.907369 0.991911 H\n0.722987 0.092631 0.491911 H\n0.242229 0.428162 0.739021 Au\n0.257771 0.571838 0.239021 Au\n0.742229 0.071838 0.260979 Au\n0.757771 0.928162 0.760979 Au\n0.348800 0.524140 0.640257 C\n0.151200 0.475860 0.140257 C\n0.848800 0.975860 0.359743 C\n0.651200 0.024140 0.859743 C\n0.998205 0.352821 0.683559 C\n0.501795 0.647179 0.183559 C\n0.498205 0.147179 0.316441 C\n0.001795 0.852821 0.816441 C\n0.135090 0.336399 0.838662 C\n0.364910 0.663601 0.338662 C\n0.635090 0.163601 0.161338 C\n0.864910 0.836399 0.661338 C\n0.488684 0.500386 0.793884 C\n0.011316 0.499614 0.293884 C\n0.988684 0.999614 0.206116 C\n0.511316 0.000386 0.706116 C\n0.411807 0.577561 0.582674 N\n0.088193 0.422439 0.082674 N\n0.911807 0.922439 0.417326 N\n0.588193 0.077561 0.917326 N\n0.859708 0.304760 0.650427 N\n0.640292 0.695240 0.150427 N\n0.359708 0.195240 0.349573 N\n0.140292 0.804760 0.849573 N\n0.080152 0.286800 0.898096 N\n0.419848 0.713200 0.398096 N\n0.580152 0.213200 0.101904 N\n0.919848 0.786800 0.601904 N\n0.629151 0.542296 0.827381 N\n0.870849 0.457704 0.327381 N\n0.129151 0.957704 0.172619 N\n0.370849 0.042296 0.672619 N\n0.374087 0.663780 0.980525 O\n0.125913 0.336220 0.480525 O\n0.874087 0.836220 0.019475 O\n0.625913 0.163780 0.519475 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 2.652473798905727,
"density_atomic": 0.05798033313759226,
"volume": 896.8558334530362,
"volume_molar": 10.38652321246404,
"formula_full": "K4 H8 Au4 C16 N16 O4",
"formula_reduced": "KH2AuC4N4O",
"formula_anonymous": "ABCD2E4F4",
"energy": -354.82380289,
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"updated_at": "2021-11-28T01:36:36.453000Z",
"spacegroup": 19
},
{
"id": "mp-14069",
"created_at": "2022-09-04T14:45:09.488535Z",
"structure_string": "Cs2 Al2 O4\n1.0\n0.000000 4.103409 4.103409\n4.103409 0.000000 4.103409\n4.103409 4.103409 0.000000\nCs Al O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.125000 0.125000 0.125000 O\n0.625000 0.125000 0.125000 O\n0.125000 0.625000 0.125000 O\n0.125000 0.125000 0.625000 O\n",
"nsites": 8,
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"elements": [
"Cs",
"Al",
"O"
],
"chemical_system": "Al-Cs-O",
"density": 4.611662253021529,
"density_atomic": 0.05789293550607505,
"volume": 138.18611770274651,
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"formula_full": "Cs2 Al2 O4",
"formula_reduced": "CsAlO2",
"formula_anonymous": "ABC2",
"energy": -51.8721885,
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"updated_at": "2021-11-28T01:36:51.994000Z",
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},
{
"id": "mp-698210",
"created_at": "2022-09-04T14:46:53.904767Z",
"structure_string": "Rb1 Co1 H24 C14 N8\n1.0\n-4.462970 4.462970 6.196229\n4.462970 -4.462970 6.196229\n4.462970 4.462970 -6.196229\nRb Co H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Co\n0.021062 0.340112 0.776744 H\n0.563368 0.244318 0.223256 H\n0.244318 0.021062 0.680950 H\n0.340112 0.563368 0.319050 H\n0.978938 0.659888 0.223256 H\n0.436632 0.755682 0.776744 H\n0.755682 0.978938 0.319050 H\n0.659888 0.436632 0.680950 H\n0.006749 0.445606 0.644528 H\n0.801077 0.362221 0.355472 H\n0.362221 0.006749 0.561144 H\n0.445606 0.801077 0.438856 H\n0.993251 0.554394 0.355472 H\n0.198923 0.637779 0.644528 H\n0.637779 0.993251 0.438856 H\n0.554394 0.198923 0.561144 H\n0.916357 0.513430 0.799758 H\n0.713672 0.116599 0.200242 H\n0.116599 0.916357 0.402927 H\n0.513430 0.713672 0.597073 H\n0.083643 0.486570 0.200242 H\n0.286328 0.883401 0.799758 H\n0.883401 0.083643 0.597073 H\n0.486570 0.286328 0.402927 H\n0.848454 0.848454 0.000000 C\n0.151546 0.151546 0.000000 C\n0.168513 0.872111 0.040624 C\n0.831487 0.127889 0.959376 C\n0.127889 0.168513 0.296402 C\n0.872111 0.831487 0.703598 C\n0.937107 0.397866 0.694191 C\n0.703675 0.242916 0.305809 C\n0.242916 0.937107 0.539241 C\n0.397866 0.703675 0.460759 C\n0.062893 0.602134 0.305809 C\n0.296325 0.757084 0.694191 C\n0.757084 0.062893 0.460759 C\n0.602134 0.296325 0.539241 C\n0.753658 0.753658 0.000000 N\n0.246342 0.246342 0.000000 N\n0.272013 0.790918 0.062932 N\n0.727987 0.209082 0.937068 N\n0.209082 0.272013 0.481095 N\n0.790918 0.727987 0.518905 N\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 48,
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],
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"density": 1.5095992706463317,
"density_atomic": 0.09723124594928345,
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"formula_full": "Rb1 Co1 H24 C14 N8",
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"energy": -289.51943422,
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"spacegroup": 87
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{
"id": "mp-558087",
"created_at": "2022-09-04T14:40:57.013759Z",
"structure_string": "Na4 Ca6 Si12 O32\n1.0\n7.304669 0.000000 0.000000\n1.624256 10.156301 0.000000\n3.644743 1.652298 10.027420\nNa Ca Si O\n4 6 12 32\ndirect\n0.177212 0.418845 0.175476 Na\n0.917629 0.865389 0.479522 Na\n0.082371 0.134611 0.520478 Na\n0.822788 0.581155 0.824524 Na\n0.845104 0.875187 0.120129 Ca\n0.351471 0.865574 0.112008 Ca\n0.154896 0.124813 0.879871 Ca\n0.418940 0.849880 0.484622 Ca\n0.581060 0.150120 0.515378 Ca\n0.648529 0.134426 0.887992 Ca\n0.253780 0.601264 0.360631 Si\n0.185554 0.401995 0.626864 Si\n0.351625 0.416360 0.849922 Si\n0.450132 0.126590 0.231306 Si\n0.773442 0.312789 0.076101 Si\n0.814446 0.598005 0.373136 Si\n0.648375 0.583640 0.150078 Si\n0.981332 0.867322 0.768809 Si\n0.746220 0.398736 0.639369 Si\n0.549868 0.873410 0.768694 Si\n0.018668 0.132678 0.231191 Si\n0.226558 0.687211 0.923899 Si\n0.294376 0.501367 0.490196 O\n0.559620 0.265987 0.175224 O\n0.743624 0.754776 0.371289 O\n0.065637 0.023600 0.130696 O\n0.257999 0.757894 0.359151 O\n0.705624 0.498633 0.509804 O\n0.112153 0.912583 0.616881 O\n0.440380 0.734013 0.824776 O\n0.222075 0.182152 0.237121 O\n0.256376 0.245224 0.628711 O\n0.579965 0.450976 0.771405 O\n0.934363 0.976400 0.869304 O\n0.260463 0.521750 0.958047 O\n0.420035 0.549024 0.228595 O\n0.074135 0.722163 0.836366 O\n0.887847 0.087417 0.383119 O\n0.742001 0.242106 0.640849 O\n0.653214 0.736939 0.081956 O\n0.451453 0.978079 0.873532 O\n0.051202 0.560810 0.348820 O\n0.739537 0.478250 0.041953 O\n0.777925 0.817848 0.762879 O\n0.852650 0.248861 0.942043 O\n0.346786 0.263061 0.918044 O\n0.554628 0.932983 0.617149 O\n0.147350 0.751139 0.057957 O\n0.780621 0.542140 0.251229 O\n0.219379 0.457860 0.748771 O\n0.925865 0.277837 0.163634 O\n0.445372 0.067017 0.382851 O\n0.948798 0.439190 0.651180 O\n0.548547 0.021921 0.126468 O\n",
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"formula_full": "Na4 Ca6 Si12 O32",
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{
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"structure_string": "K2 Ho2 C4 O12\n1.0\n4.794781 4.239657 0.000000\n-4.794781 4.239657 0.000000\n0.000000 2.459786 6.605045\nK Ho C O\n2 2 4 12\ndirect\n0.881636 0.118364 0.250000 K\n0.118364 0.881636 0.750000 K\n0.407899 0.592101 0.250000 Ho\n0.592101 0.407899 0.750000 Ho\n0.602530 0.856170 0.751873 C\n0.143830 0.397470 0.748127 C\n0.397470 0.143830 0.248127 C\n0.856170 0.602530 0.251873 C\n0.057086 0.592024 0.234926 O\n0.407976 0.942914 0.265074 O\n0.942914 0.407976 0.765074 O\n0.592024 0.057086 0.734926 O\n0.791417 0.741449 0.123030 O\n0.258551 0.208583 0.376970 O\n0.208583 0.258551 0.876970 O\n0.741449 0.791417 0.623030 O\n0.699609 0.464775 0.399878 O\n0.535225 0.300391 0.100122 O\n0.300391 0.535225 0.600122 O\n0.464775 0.699609 0.899878 O\n",
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{
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"structure_string": "B2 N2\n1.0\n1.256214 -2.175827 0.000000\n1.256214 2.175827 0.000000\n0.000000 0.000000 7.707265\nB N\n2 2\ndirect\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n",
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{
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