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{
"id": "mp-1200714",
"created_at": "2022-09-04T14:39:08.111194Z",
"structure_string": "Yb12 Ge52 Pt16\n1.0\n12.906412 0.000000 0.000000\n0.000000 12.906412 0.000000\n0.000000 0.000000 9.092874\nYb Ge Pt\n12 52 16\ndirect\n0.000000 0.000000 0.999502 Yb\n0.000000 0.000000 0.499502 Yb\n0.500000 0.500000 0.001913 Yb\n0.500000 0.500000 0.501913 Yb\n0.127873 0.377328 0.258378 Yb\n0.872127 0.622672 0.258378 Yb\n0.377328 0.872127 0.758378 Yb\n0.622672 0.127873 0.758378 Yb\n0.872127 0.377328 0.758378 Yb\n0.127873 0.622672 0.758378 Yb\n0.622672 0.872127 0.258378 Yb\n0.377328 0.127873 0.258378 Yb\n0.171194 0.171194 0.105033 Ge\n0.828806 0.828806 0.105033 Ge\n0.171194 0.828806 0.605033 Ge\n0.828806 0.171194 0.605033 Ge\n0.247094 0.247094 0.757732 Ge\n0.752906 0.752906 0.757732 Ge\n0.247094 0.752906 0.257732 Ge\n0.752906 0.247094 0.257732 Ge\n0.172512 0.172512 0.412448 Ge\n0.827488 0.827488 0.412448 Ge\n0.172512 0.827488 0.912448 Ge\n0.827488 0.172512 0.912448 Ge\n0.314576 0.314576 0.036316 Ge\n0.685424 0.685424 0.036316 Ge\n0.314576 0.685424 0.536316 Ge\n0.685424 0.314576 0.536316 Ge\n0.310909 0.310909 0.510256 Ge\n0.689091 0.689091 0.510256 Ge\n0.310909 0.689091 0.010256 Ge\n0.689091 0.310909 0.010256 Ge\n0.119976 0.616365 0.370986 Ge\n0.880024 0.383635 0.370986 Ge\n0.616365 0.880024 0.870986 Ge\n0.383635 0.119976 0.870986 Ge\n0.880024 0.616365 0.870986 Ge\n0.119976 0.383635 0.870986 Ge\n0.383635 0.880024 0.370986 Ge\n0.616365 0.119976 0.370986 Ge\n0.344408 0.498525 0.255250 Ge\n0.655592 0.501475 0.255250 Ge\n0.498525 0.655592 0.755250 Ge\n0.501475 0.344408 0.755250 Ge\n0.655592 0.498525 0.755250 Ge\n0.344408 0.501475 0.755250 Ge\n0.501475 0.655592 0.255250 Ge\n0.498525 0.344408 0.255250 Ge\n0.075065 0.574391 0.090312 Ge\n0.924935 0.425609 0.090312 Ge\n0.574391 0.924935 0.590312 Ge\n0.425609 0.075065 0.590312 Ge\n0.924935 0.574391 0.590312 Ge\n0.075065 0.425609 0.590312 Ge\n0.425609 0.924935 0.090312 Ge\n0.574391 0.075065 0.090312 Ge\n0.040997 0.178518 0.752151 Ge\n0.959003 0.821482 0.752151 Ge\n0.178518 0.959003 0.252151 Ge\n0.821482 0.040997 0.252151 Ge\n0.959003 0.178518 0.252151 Ge\n0.040997 0.821482 0.252151 Ge\n0.821482 0.959003 0.752151 Ge\n0.178518 0.040997 0.752151 Ge\n0.250835 0.501021 0.004721 Pt\n0.749165 0.498979 0.004721 Pt\n0.501021 0.749165 0.504721 Pt\n0.498979 0.250835 0.504721 Pt\n0.749165 0.501021 0.504721 Pt\n0.250835 0.498979 0.504721 Pt\n0.498979 0.749165 0.004721 Pt\n0.501021 0.250835 0.004721 Pt\n0.001800 0.251172 0.004267 Pt\n0.998200 0.748828 0.004267 Pt\n0.251172 0.998200 0.504267 Pt\n0.748828 0.001800 0.504267 Pt\n0.998200 0.251172 0.504267 Pt\n0.001800 0.748828 0.504267 Pt\n0.748828 0.998200 0.004267 Pt\n0.251172 0.001800 0.004267 Pt\n",
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"elements": [
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],
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"density": 9.839575555053496,
"density_atomic": 0.052817490722482686,
"volume": 1514.6497666907642,
"volume_molar": 11.401792621391177,
"formula_full": "Yb12 Ge52 Pt16",
"formula_reduced": "Yb3Ge13Pt4",
"formula_anonymous": "A3B4C13",
"energy": -393.66302094,
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"updated_at": "2021-11-28T01:34:29.376000Z",
"spacegroup": 101
},
{
"id": "mp-24128",
"created_at": "2022-09-04T14:39:08.116617Z",
"structure_string": "Re2 H8 N2 O8\n1.0\n-3.124780 3.124780 6.128517\n3.124780 -3.124780 6.128517\n3.124780 3.124780 -6.128517\nRe H N O\n2 8 2 8\ndirect\n0.750000 0.250000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.156535 0.573074 0.329518 H\n0.323074 0.493556 0.916538 H\n0.593465 0.676926 0.170482 H\n0.426926 0.756444 0.583462 H\n0.243556 0.827018 0.670482 H\n0.506444 0.422982 0.829518 H\n0.577018 0.406535 0.083462 H\n0.172982 0.843465 0.416538 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n0.033219 0.444156 0.813125 O\n0.970094 0.283219 0.089063 O\n0.716781 0.805844 0.686875 O\n0.555844 0.368969 0.589063 O\n0.779906 0.966781 0.410937 O\n0.631031 0.220094 0.186875 O\n0.194156 0.881031 0.910937 O\n0.118969 0.029906 0.313125 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Re2 H8 N2 O8",
"formula_reduced": "ReH4NO4",
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},
{
"id": "mp-1214826",
"created_at": "2022-09-04T14:39:08.125185Z",
"structure_string": "Al5 Sb3 O16\n1.0\n5.822218 4.766315 0.000000\n-5.822218 4.766315 0.000000\n0.000000 0.086041 4.524643\nAl Sb O\n5 3 16\ndirect\n0.613294 0.864386 0.999270 Al\n0.386706 0.135614 0.000730 Al\n0.135614 0.386706 0.000730 Al\n0.864386 0.613294 0.999270 Al\n0.000000 0.000000 0.000000 Al\n0.769231 0.230769 0.500000 Sb\n0.230769 0.769231 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.410291 0.918153 0.211065 O\n0.589709 0.081847 0.788935 O\n0.081847 0.589709 0.788935 O\n0.918153 0.410291 0.211065 O\n0.790230 0.025280 0.244318 O\n0.209770 0.974720 0.755682 O\n0.974720 0.209770 0.755682 O\n0.025280 0.790230 0.244318 O\n0.830228 0.830228 0.818519 O\n0.169772 0.169772 0.181481 O\n0.541909 0.277688 0.286673 O\n0.458091 0.722312 0.713327 O\n0.722312 0.458091 0.713327 O\n0.277688 0.541909 0.286673 O\n0.651600 0.651600 0.199755 O\n0.348400 0.348400 0.800245 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.09557091059798452,
"volume": 251.12243725452305,
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"formula_full": "Al5 Sb3 O16",
"formula_reduced": "Al5Sb3O16",
"formula_anonymous": "A3B5C16",
"energy": -171.65612059,
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"updated_at": "2021-11-28T01:34:44.922000Z",
"spacegroup": 12
},
{
"id": "mp-1173070",
"created_at": "2022-09-04T14:39:08.135073Z",
"structure_string": "Cu9 Se5\n1.0\n2.929408 6.517447 0.000000\n-2.929408 6.517447 0.000000\n0.000000 6.318347 6.529317\nCu Se\n9 5\ndirect\n0.472141 0.144503 0.291090 Cu\n0.855497 0.527859 0.708910 Cu\n0.265761 0.946431 0.085078 Cu\n0.062393 0.611662 0.325941 Cu\n0.388338 0.937607 0.674059 Cu\n0.640369 0.359631 0.500000 Cu\n0.053569 0.734239 0.914922 Cu\n0.866713 0.399586 0.130727 Cu\n0.600414 0.133287 0.869273 Cu\n0.994256 0.208712 0.593010 Se\n0.414779 0.585221 0.000000 Se\n0.791288 0.005744 0.406990 Se\n0.194365 0.417881 0.788084 Se\n0.582119 0.805635 0.211916 Se\n",
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"elements": [
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"density": 6.438607991231629,
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"volume": 249.31885361172357,
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"formula_full": "Cu9 Se5",
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"spacegroup": 5
},
{
"id": "mp-757592",
"created_at": "2022-09-04T14:39:08.138548Z",
"structure_string": "Li1 Ca3 Fe5 Sn3 O16\n1.0\n9.449786 0.011897 0.000000\n0.014083 11.047462 0.000000\n0.000000 0.000000 3.129838\nLi Ca Fe Sn O\n1 3 5 3 16\ndirect\n0.229620 0.357503 0.750000 Li\n0.260787 0.851200 0.250000 Ca\n0.738939 0.147028 0.750000 Ca\n0.747220 0.660582 0.250000 Ca\n0.427639 0.100982 0.250000 Fe\n0.432549 0.617901 0.250000 Fe\n0.585218 0.891030 0.750000 Fe\n0.919185 0.392576 0.250000 Fe\n0.926059 0.884684 0.250000 Fe\n0.072403 0.111563 0.750000 Sn\n0.088242 0.601996 0.750000 Sn\n0.554567 0.388864 0.750000 Sn\n0.020371 0.710827 0.250000 O\n0.090946 0.928642 0.750000 O\n0.121491 0.470478 0.250000 O\n0.210666 0.160780 0.250000 O\n0.284328 0.677986 0.750000 O\n0.385824 0.982767 0.750000 O\n0.412699 0.423604 0.250000 O\n0.487588 0.210076 0.750000 O\n0.521453 0.790659 0.250000 O\n0.592483 0.569100 0.750000 O\n0.623646 0.024813 0.250000 O\n0.706770 0.334458 0.250000 O\n0.781591 0.826681 0.750000 O\n0.885539 0.517581 0.750000 O\n0.918565 0.080569 0.250000 O\n0.973609 0.285069 0.750000 O\n",
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"formula_full": "Li1 Ca3 Fe5 Sn3 O16",
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},
{
"id": "mp-31463",
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"structure_string": "Tb20 Bi12\n1.0\n8.302245 0.000000 0.000000\n0.000000 9.587123 0.000000\n0.000000 0.000000 12.111782\nTb Bi\n20 12\ndirect\n0.352577 0.750000 0.214462 Tb\n0.852577 0.750000 0.285538 Tb\n0.647423 0.250000 0.785538 Tb\n0.147423 0.250000 0.714462 Tb\n0.693559 0.562669 0.057970 Tb\n0.193559 0.937331 0.442030 Tb\n0.306441 0.062669 0.942030 Tb\n0.806441 0.437331 0.557970 Tb\n0.306441 0.437331 0.942030 Tb\n0.806441 0.062669 0.557970 Tb\n0.693559 0.937331 0.057970 Tb\n0.193559 0.562669 0.442030 Tb\n0.475428 0.250000 0.488269 Tb\n0.975428 0.250000 0.011731 Tb\n0.524572 0.750000 0.511731 Tb\n0.024572 0.750000 0.988269 Tb\n0.313170 0.250000 0.219530 Tb\n0.813170 0.250000 0.280470 Tb\n0.686830 0.750000 0.780470 Tb\n0.186830 0.750000 0.719530 Tb\n0.408599 0.750000 0.956943 Bi\n0.908599 0.750000 0.543057 Bi\n0.591401 0.250000 0.043057 Bi\n0.091401 0.250000 0.456943 Bi\n0.564759 0.995502 0.325282 Bi\n0.064759 0.504498 0.174718 Bi\n0.435241 0.495502 0.674718 Bi\n0.935241 0.004498 0.825282 Bi\n0.435241 0.004498 0.674718 Bi\n0.935241 0.495502 0.825282 Bi\n0.564759 0.504498 0.325282 Bi\n0.064759 0.995502 0.174718 Bi\n",
"nsites": 32,
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"formula_full": "Tb20 Bi12",
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{
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"structure_string": "Na2 U4 F18\n1.0\n3.509861 5.737777 0.000000\n-3.509861 5.737777 0.000000\n0.000000 1.978573 8.464141\nNa U F\n2 4 18\ndirect\n0.583028 0.372506 0.401776 Na\n0.372506 0.583028 0.901776 Na\n0.890085 0.705522 0.312320 U\n0.294034 0.107716 0.189273 U\n0.107716 0.294034 0.689273 U\n0.705522 0.890085 0.812320 U\n0.081602 0.917637 0.250460 F\n0.917637 0.081602 0.750460 F\n0.914565 0.378248 0.236506 F\n0.620595 0.085970 0.266775 F\n0.085970 0.620595 0.766775 F\n0.378248 0.914565 0.736506 F\n0.185064 0.527146 0.470195 F\n0.469896 0.815564 0.028481 F\n0.815564 0.469896 0.528481 F\n0.527146 0.185064 0.970195 F\n0.880220 0.785412 0.042186 F\n0.214440 0.124581 0.456053 F\n0.124581 0.214440 0.956053 F\n0.785412 0.880220 0.542186 F\n0.528202 0.749569 0.323724 F\n0.250715 0.474283 0.173449 F\n0.474283 0.250715 0.673449 F\n0.749569 0.528202 0.823724 F\n",
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{
"id": "mp-1203935",
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"structure_string": "Fe4 S4 O32\n1.0\n6.668743 0.000000 0.000000\n0.300236 8.848454 0.000000\n1.057923 1.873106 11.436782\nFe S O\n4 4 32\ndirect\n0.178859 0.939585 0.068069 Fe\n0.821141 0.060415 0.931931 Fe\n0.201259 0.914930 0.759991 Fe\n0.798741 0.085070 0.240009 Fe\n0.088709 0.812683 0.346692 S\n0.911291 0.187317 0.653308 S\n0.473224 0.236879 0.074607 S\n0.526776 0.763121 0.925393 S\n0.012039 0.029476 0.659306 O\n0.987961 0.970524 0.340694 O\n0.050367 0.308656 0.602210 O\n0.949633 0.691344 0.397790 O\n0.162948 0.798093 0.222119 O\n0.837052 0.201907 0.777881 O\n0.260522 0.804388 0.418446 O\n0.739478 0.195612 0.581554 O\n0.398803 0.787940 0.033710 O\n0.601197 0.212060 0.966290 O\n0.388654 0.757192 0.830699 O\n0.611346 0.242808 0.169301 O\n0.349561 0.373330 0.057852 O\n0.650439 0.626670 0.942148 O\n0.346733 0.094298 0.113138 O\n0.653267 0.905702 0.886862 O\n0.100653 0.979103 0.906108 O\n0.899347 0.020897 0.093892 O\n0.403236 0.508572 0.230411 O\n0.596764 0.491428 0.769589 O\n0.413111 0.928943 0.610050 O\n0.586889 0.071057 0.389950 O\n0.007985 0.699698 0.740860 O\n0.992015 0.300302 0.259140 O\n0.120917 0.309961 0.327644 O\n0.879083 0.690039 0.672356 O\n0.966151 0.634308 0.082654 O\n0.033849 0.365692 0.917346 O\n0.169765 0.402910 0.840882 O\n0.830235 0.597090 0.159118 O\n0.447012 0.036734 0.667075 O\n0.552988 0.963266 0.332925 O\n",
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{
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{
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"formula_full": "Ba1 Na1 Pr1 Sb1 O6",
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{
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"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
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}