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{
"id": "mp-559029",
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"structure_string": "Rb8 C16 S16 N8 O32 F32\n1.0\n18.575914 0.000000 0.000000\n0.000000 5.573846 0.000000\n0.000000 0.232783 17.658512\nRb C S N O F\n8 16 16 8 32 32\ndirect\n0.251327 0.494323 0.761693 Rb\n0.748673 0.505677 0.238307 Rb\n0.877580 0.508363 0.466075 Rb\n0.248673 0.494323 0.261693 Rb\n0.622420 0.508363 0.966075 Rb\n0.377580 0.491637 0.033925 Rb\n0.751327 0.505677 0.738307 Rb\n0.122420 0.491637 0.533925 Rb\n0.351367 0.043838 0.447404 C\n0.939655 0.989740 0.706953 C\n0.996144 0.053134 0.236496 C\n0.627354 0.974270 0.466661 C\n0.503856 0.053134 0.736496 C\n0.003856 0.946866 0.763504 C\n0.372646 0.025730 0.533339 C\n0.648633 0.956162 0.552596 C\n0.872646 0.974270 0.966661 C\n0.560345 0.989740 0.206953 C\n0.148633 0.043838 0.947404 C\n0.496144 0.946866 0.263504 C\n0.439655 0.010260 0.793047 C\n0.127354 0.025730 0.033339 C\n0.851367 0.956162 0.052596 C\n0.060345 0.010260 0.293047 C\n0.410074 0.955523 0.204302 S\n0.522274 0.953387 0.109112 S\n0.977726 0.953387 0.609112 S\n0.749810 0.997735 0.058139 S\n0.785588 0.958205 0.911530 S\n0.477726 0.046613 0.890888 S\n0.249810 0.002265 0.441861 S\n0.089926 0.955523 0.704302 S\n0.910074 0.044477 0.295698 S\n0.250190 0.002265 0.941861 S\n0.022274 0.046613 0.390888 S\n0.714412 0.958205 0.411530 S\n0.214412 0.041795 0.088470 S\n0.285588 0.041795 0.588470 S\n0.589926 0.044477 0.795698 S\n0.750190 0.997735 0.558139 S\n0.265256 0.915345 0.027383 N\n0.556297 0.941638 0.873471 N\n0.443703 0.058362 0.126529 N\n0.056297 0.058362 0.626529 N\n0.234744 0.915345 0.527383 N\n0.734744 0.084655 0.972617 N\n0.765256 0.084655 0.472617 N\n0.943703 0.941638 0.373471 N\n0.208600 0.891156 0.155446 O\n0.791400 0.108844 0.844554 O\n0.270846 0.295486 0.599680 O\n0.720314 0.763447 0.078107 O\n0.265513 0.807122 0.891122 O\n0.220314 0.236553 0.421893 O\n0.059600 0.887435 0.442741 O\n0.779686 0.763447 0.578107 O\n0.734487 0.192878 0.108878 O\n0.729154 0.704514 0.400320 O\n0.138449 0.131201 0.735511 O\n0.475036 0.302461 0.905702 O\n0.115639 0.709497 0.700134 O\n0.765513 0.192878 0.608878 O\n0.361551 0.131201 0.235511 O\n0.024964 0.302461 0.405702 O\n0.291400 0.891156 0.655446 O\n0.638449 0.868799 0.764489 O\n0.940400 0.112565 0.557259 O\n0.861551 0.868799 0.264489 O\n0.524964 0.697539 0.094298 O\n0.975036 0.697539 0.594298 O\n0.884361 0.290503 0.299866 O\n0.234487 0.807122 0.391122 O\n0.770846 0.704514 0.900320 O\n0.279686 0.236553 0.921893 O\n0.384361 0.709497 0.200134 O\n0.615639 0.290503 0.799866 O\n0.440400 0.887435 0.942741 O\n0.229154 0.295486 0.099680 O\n0.708600 0.108844 0.344554 O\n0.559600 0.112565 0.057259 O\n0.497210 0.269403 0.701199 F\n0.081427 0.203548 0.052993 F\n0.130178 0.261210 0.917908 F\n0.502790 0.730597 0.298801 F\n0.494056 0.122261 0.315842 F\n0.005944 0.122261 0.815842 F\n0.505944 0.877739 0.684158 F\n0.596016 0.189771 0.451596 F\n0.414002 0.783048 0.786592 F\n0.403984 0.810229 0.548404 F\n0.884838 0.832456 0.720761 F\n0.914002 0.216952 0.713408 F\n0.116048 0.868558 0.907134 F\n0.585998 0.216952 0.213408 F\n0.369822 0.261210 0.417908 F\n0.997210 0.730597 0.798801 F\n0.918573 0.796452 0.947007 F\n0.616048 0.131442 0.592866 F\n0.903984 0.189771 0.951596 F\n0.994056 0.877739 0.184158 F\n0.418573 0.203548 0.552993 F\n0.096016 0.810229 0.048404 F\n0.630178 0.738790 0.582092 F\n0.384838 0.167544 0.779239 F\n0.383952 0.868558 0.407134 F\n0.002790 0.269403 0.201199 F\n0.581427 0.796452 0.447007 F\n0.115162 0.167544 0.279239 F\n0.869822 0.738790 0.082092 F\n0.615162 0.832456 0.220761 F\n0.883952 0.131442 0.092866 F\n0.085998 0.783048 0.286592 F\n",
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"formula_full": "Rb8 C16 S16 N8 O32 F32",
"formula_reduced": "RbC2S2N(OF)4",
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"updated_at": "2021-11-28T01:39:33.076000Z",
"spacegroup": 14
},
{
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"structure_string": "C12\n1.0\n1.261126 -2.184334 0.000000\n1.261126 2.184334 0.000000\n0.000000 0.000000 12.433927\nC\n12\ndirect\n0.666667 0.333333 0.354860 C\n0.333333 0.666667 0.854860 C\n0.666667 0.333333 0.020765 C\n0.333333 0.666667 0.645140 C\n0.333333 0.666667 0.979235 C\n0.000000 0.000000 0.686902 C\n0.666667 0.333333 0.479235 C\n0.333333 0.666667 0.520765 C\n0.000000 0.000000 0.313098 C\n0.666667 0.333333 0.145140 C\n0.000000 0.000000 0.813098 C\n0.000000 0.000000 0.186902 C\n",
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"formula_full": "C12",
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"energy": -109.01007592000002,
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{
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"structure_string": "Ba2 Ca1 W1 O6\n1.0\n-3.012037 3.012037 4.268540\n3.012037 -3.012037 4.268540\n3.012037 3.012037 -4.268540\nBa Ca W O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 W\n0.270340 0.270340 0.000000 O\n0.729660 0.729660 0.000000 O\n0.260905 0.279207 0.540112 O\n0.739095 0.720793 0.459888 O\n0.279207 0.739095 0.018302 O\n0.720793 0.260905 0.981698 O\n",
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{
"id": "mp-1202925",
"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
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"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
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{
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"structure_string": "Mo8 N4 O30\n1.0\n8.080239 0.000000 0.000000\n-3.460021 9.375854 0.000000\n-1.498098 -5.086315 9.473962\nMo N O\n8 4 30\ndirect\n0.195401 0.013334 0.563258 Mo\n0.804599 0.986666 0.436742 Mo\n0.835496 0.593651 0.779507 Mo\n0.164504 0.406349 0.220493 Mo\n0.666196 0.855313 0.793374 Mo\n0.333804 0.144687 0.206626 Mo\n0.972362 0.229300 0.584439 Mo\n0.027638 0.770700 0.415561 Mo\n0.299841 0.461578 0.654005 N\n0.700159 0.538422 0.345995 N\n0.063822 0.787507 0.035069 N\n0.936178 0.212493 0.964931 N\n0.037020 0.070606 0.689548 O\n0.962980 0.929394 0.310452 O\n0.745491 0.051205 0.610188 O\n0.254509 0.948795 0.389812 O\n0.968727 0.612996 0.579447 O\n0.031273 0.387004 0.420553 O\n0.756340 0.714785 0.872654 O\n0.243660 0.285215 0.127346 O\n0.853549 0.843169 0.580628 O\n0.146451 0.156831 0.419372 O\n0.120702 0.817410 0.681492 O\n0.879298 0.182590 0.318508 O\n0.630813 0.936525 0.913255 O\n0.369187 0.063475 0.086745 O\n0.882965 0.286423 0.711539 O\n0.117035 0.713577 0.288461 O\n0.440205 0.739692 0.810568 O\n0.559795 0.260308 0.189432 O\n0.288967 0.395105 0.580205 O\n0.711033 0.604895 0.419795 O\n0.611415 0.466820 0.798616 O\n0.388585 0.533180 0.201384 O\n0.899643 0.482974 0.889126 O\n0.100357 0.517026 0.110874 O\n0.428020 0.125138 0.537583 O\n0.571980 0.874862 0.462417 O\n0.101522 0.267287 0.916528 O\n0.898478 0.732713 0.083472 O\n0.454236 0.177620 0.754372 O\n0.545764 0.822380 0.245628 O\n",
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{
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"structure_string": "Eu2 Ta6 O18\n1.0\n2.793987 8.364979 0.000000\n-2.793987 8.364979 0.000000\n0.000000 5.578613 7.956285\nEu Ta O\n2 6 18\ndirect\n0.666993 0.666993 0.999697 Eu\n0.333007 0.333007 0.000303 Eu\n0.077459 0.077459 0.257668 Ta\n0.415672 0.415672 0.252477 Ta\n0.749338 0.749338 0.261255 Ta\n0.922541 0.922541 0.742332 Ta\n0.250662 0.250662 0.738745 Ta\n0.584328 0.584328 0.747523 Ta\n0.425450 0.925168 0.224368 O\n0.749631 0.269101 0.232846 O\n0.094890 0.575823 0.232654 O\n0.250369 0.730899 0.767154 O\n0.574550 0.074832 0.775632 O\n0.905110 0.424177 0.767346 O\n0.925168 0.425450 0.224368 O\n0.269101 0.749631 0.232846 O\n0.575823 0.094890 0.232654 O\n0.730899 0.250369 0.767154 O\n0.074832 0.574550 0.775632 O\n0.424177 0.905110 0.767346 O\n0.000000 0.000000 0.500000 O\n0.333908 0.333908 0.498291 O\n0.666092 0.666092 0.501709 O\n0.172714 0.172714 0.999945 O\n0.500000 0.500000 0.000000 O\n0.827286 0.827286 0.000055 O\n",
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{
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