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{
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{
"id": "mp-1179279",
"created_at": "2022-09-04T14:41:18.047028Z",
"structure_string": "Se8 N4 O24\n1.0\n5.263261 0.000000 0.000000\n0.000000 6.717540 0.000000\n0.000000 0.000000 19.779416\nSe N O\n8 4 24\ndirect\n0.305636 0.823202 0.122734 Se\n0.805636 0.676798 0.877266 Se\n0.194364 0.176798 0.622734 Se\n0.694364 0.323202 0.377266 Se\n0.309224 0.789960 0.772857 Se\n0.809224 0.710040 0.227143 Se\n0.190776 0.210040 0.272857 Se\n0.690776 0.289960 0.727143 Se\n0.705735 0.444112 0.106216 N\n0.205735 0.055888 0.893784 N\n0.794265 0.555888 0.606216 N\n0.294265 0.944112 0.393784 N\n0.328735 0.050158 0.940852 O\n0.828735 0.449842 0.059148 O\n0.171265 0.949842 0.440852 O\n0.671265 0.550158 0.559148 O\n0.076612 0.880084 0.068614 O\n0.576612 0.619916 0.931386 O\n0.423388 0.119916 0.568614 O\n0.923388 0.380084 0.431386 O\n0.419972 0.598829 0.090638 O\n0.919972 0.901171 0.909362 O\n0.080028 0.401171 0.590638 O\n0.580028 0.098829 0.409362 O\n0.349315 0.741035 0.692110 O\n0.849315 0.758965 0.307890 O\n0.150685 0.258965 0.192110 O\n0.650685 0.241035 0.807890 O\n0.161501 0.768903 0.202396 O\n0.661501 0.731097 0.797604 O\n0.338499 0.231097 0.702396 O\n0.838499 0.268903 0.297604 O\n0.154219 0.586241 0.805672 O\n0.654219 0.913759 0.194328 O\n0.345781 0.413759 0.305672 O\n0.845781 0.086241 0.694328 O\n",
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},
{
"id": "mp-541766",
"created_at": "2022-09-04T14:41:18.101892Z",
"structure_string": "Rb24 In8 P16\n1.0\n9.512413 0.000000 0.000000\n-3.627041 12.106829 0.000000\n-4.683331 -3.481529 14.990298\nRb In P\n24 8 16\ndirect\n0.689117 0.119755 0.521415 Rb\n0.149129 0.585782 0.473582 Rb\n0.393861 0.396918 0.354206 Rb\n0.310883 0.880245 0.478585 Rb\n0.606139 0.603082 0.645794 Rb\n0.463045 0.421282 0.805202 Rb\n0.077038 0.393732 0.089160 Rb\n0.582457 0.931183 0.746080 Rb\n0.784248 0.415659 0.244705 Rb\n0.831685 0.923707 0.343764 Rb\n0.019612 0.265063 0.820378 Rb\n0.609980 0.122761 0.085369 Rb\n0.980388 0.734937 0.179622 Rb\n0.417543 0.068817 0.253920 Rb\n0.850871 0.414218 0.526418 Rb\n0.334889 0.747841 0.118770 Rb\n0.536955 0.578718 0.194798 Rb\n0.017614 0.098580 0.195218 Rb\n0.922962 0.606268 0.910840 Rb\n0.982386 0.901420 0.804782 Rb\n0.665111 0.252159 0.881230 Rb\n0.390020 0.877239 0.914631 Rb\n0.168315 0.076293 0.656236 Rb\n0.215752 0.584341 0.755295 Rb\n0.438275 0.281483 0.579047 In\n0.077072 0.231855 0.442437 In\n0.172077 0.109150 0.010836 In\n0.922928 0.768145 0.557563 In\n0.579021 0.643786 0.991642 In\n0.827923 0.890850 0.989164 In\n0.561725 0.718517 0.420953 In\n0.420979 0.356214 0.008358 In\n0.276297 0.129501 0.431125 P\n0.630530 0.720663 0.852609 P\n0.285243 0.512802 0.961170 P\n0.127673 0.901917 0.039380 P\n0.769723 0.625114 0.407663 P\n0.706109 0.338894 0.687359 P\n0.186597 0.801321 0.660775 P\n0.311140 0.156351 0.890947 P\n0.688860 0.843649 0.109053 P\n0.872327 0.098083 0.960620 P\n0.230277 0.374886 0.592337 P\n0.714757 0.487198 0.038830 P\n0.723703 0.870499 0.568875 P\n0.813403 0.198679 0.339225 P\n0.293891 0.661106 0.312641 P\n0.369470 0.279337 0.147391 P\n",
"nsites": 48,
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"elements": [
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"In",
"P"
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"chemical_system": "In-P-Rb",
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"volume": 1726.3600311669265,
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"formula_full": "Rb24 In8 P16",
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"spacegroup": 2
},
{
"id": "mp-21476",
"created_at": "2022-09-04T14:41:18.127070Z",
"structure_string": "Fe8 N4\n1.0\n4.347445 0.000000 0.000000\n0.000000 4.746325 0.000000\n0.000000 0.000000 5.468400\nFe N\n8 4\ndirect\n0.250818 0.084657 0.873434 Fe\n0.750818 0.915343 0.626566 Fe\n0.249182 0.584657 0.626566 Fe\n0.749182 0.415343 0.873434 Fe\n0.250818 0.584657 0.126566 Fe\n0.750818 0.415343 0.373434 Fe\n0.249182 0.084657 0.373434 Fe\n0.749182 0.915343 0.126566 Fe\n0.500000 0.750000 0.865066 N\n0.000000 0.250000 0.634934 N\n0.500000 0.250000 0.134934 N\n0.000000 0.750000 0.365066 N\n",
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"elements": [
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"density": 7.399137891501853,
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"volume": 112.83708126722532,
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"formula_full": "Fe8 N4",
"formula_reduced": "Fe2N",
"formula_anonymous": "AB2",
"energy": -102.94840336,
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"spacegroup": 60
},
{
"id": "mp-1193891",
"created_at": "2022-09-04T14:41:17.950920Z",
"structure_string": "Rb4 Te4 O4 F16\n1.0\n2.424210 8.166163 0.000000\n-2.424210 8.166163 0.000000\n0.000000 1.190280 14.081582\nRb Te O F\n4 4 4 16\ndirect\n0.162002 0.357986 0.491805 Rb\n0.357986 0.162002 0.991805 Rb\n0.472352 0.641788 0.252137 Rb\n0.641788 0.472352 0.752137 Rb\n0.970559 0.026292 0.503083 Te\n0.026292 0.970559 0.003083 Te\n0.791309 0.848681 0.242813 Te\n0.848681 0.791309 0.742813 Te\n0.912929 0.530247 0.271110 O\n0.530247 0.912929 0.771110 O\n0.289792 0.901572 0.467238 O\n0.901572 0.289792 0.967238 O\n0.439937 0.013336 0.215872 F\n0.013336 0.439937 0.715872 F\n0.690567 0.917852 0.384192 F\n0.917852 0.690567 0.884192 F\n0.920092 0.710509 0.106122 F\n0.710509 0.920092 0.606122 F\n0.207110 0.540606 0.270425 F\n0.540606 0.207110 0.770425 F\n0.901830 0.116328 0.137900 F\n0.116328 0.901830 0.637900 F\n0.268954 0.609207 0.483235 F\n0.609207 0.268954 0.983235 F\n0.915433 0.118067 0.360369 F\n0.118067 0.915433 0.860369 F\n0.394265 0.782098 0.029009 F\n0.782098 0.394265 0.529009 F\n",
"nsites": 28,
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"O",
"F"
],
"chemical_system": "F-O-Rb-Te",
"density": 3.634341932291639,
"density_atomic": 0.050221340935389734,
"volume": 557.5319073224724,
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"formula_full": "Rb4 Te4 O4 F16",
"formula_reduced": "RbTeOF4",
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"energy": -130.62001709,
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"spacegroup": 9
},
{
"id": "mp-1080531",
"created_at": "2022-09-04T14:41:17.959332Z",
"structure_string": "Tb2 Ge4 Ir4\n1.0\n4.217054 0.000000 0.000000\n0.000000 4.217054 0.000000\n0.000000 0.000000 10.200124\nTb Ge Ir\n2 4 4\ndirect\n0.000000 0.500000 0.256253 Tb\n0.500000 0.000000 0.743747 Tb\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.867979 Ge\n0.500000 0.000000 0.132021 Ge\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.630804 Ir\n0.500000 0.000000 0.369196 Ir\n",
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"density": 12.608027651241732,
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"volume": 181.39435843645364,
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"formula_full": "Tb2 Ge4 Ir4",
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"energy": -70.82153032,
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"spacegroup": 129
},
{
"id": "mp-762244",
"created_at": "2022-09-04T14:41:17.960480Z",
"structure_string": "Li8 Ag4 F16\n1.0\n8.715554 0.000000 0.000000\n0.000000 8.715554 0.000000\n0.000000 0.000000 5.663505\nLi Ag F\n8 4 16\ndirect\n0.226867 0.773133 0.750000 Li\n0.773133 0.773133 0.250000 Li\n0.226867 0.226867 0.250000 Li\n0.773133 0.226867 0.750000 Li\n0.726867 0.273133 0.250000 Li\n0.273133 0.273133 0.750000 Li\n0.273133 0.726867 0.250000 Li\n0.726867 0.726867 0.750000 Li\n0.500000 0.000000 0.022250 Ag\n0.500000 0.000000 0.522250 Ag\n0.000000 0.500000 0.477750 Ag\n0.000000 0.500000 0.977750 Ag\n0.398856 0.780521 0.527545 F\n0.601144 0.780521 0.027545 F\n0.280521 0.898856 0.027545 F\n0.719479 0.898856 0.527545 F\n0.719479 0.101144 0.027545 F\n0.280521 0.101144 0.527545 F\n0.601144 0.219479 0.527545 F\n0.398856 0.219479 0.027545 F\n0.101144 0.280521 0.972455 F\n0.898856 0.280521 0.472455 F\n0.219479 0.398856 0.472455 F\n0.780521 0.398856 0.972455 F\n0.219479 0.601144 0.972455 F\n0.780521 0.601144 0.472455 F\n0.101144 0.719479 0.472455 F\n0.898856 0.719479 0.972455 F\n",
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{
"id": "mp-1208857",
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"structure_string": "Sm6 B4 O12 F6\n1.0\n3.146527 6.470921 0.000000\n-3.146527 6.470921 0.000000\n0.000000 1.015059 8.332178\nSm B O F\n6 4 12 6\ndirect\n0.286350 0.069990 0.820552 Sm\n0.713650 0.930010 0.179448 Sm\n0.930010 0.713650 0.679448 Sm\n0.069990 0.286350 0.320552 Sm\n0.600996 0.399004 0.750000 Sm\n0.399004 0.600996 0.250000 Sm\n0.410545 0.227641 0.521884 B\n0.589455 0.772359 0.478116 B\n0.772359 0.589455 0.978116 B\n0.227641 0.410545 0.021884 B\n0.550771 0.748533 0.641737 O\n0.449229 0.251467 0.358263 O\n0.251467 0.449229 0.858263 O\n0.748533 0.550771 0.141737 O\n0.704714 0.814886 0.925260 O\n0.295286 0.185114 0.074740 O\n0.185114 0.295286 0.574740 O\n0.814886 0.704714 0.425260 O\n0.579514 0.119292 0.634499 O\n0.420486 0.880708 0.365501 O\n0.880708 0.420486 0.865501 O\n0.119292 0.579514 0.134499 O\n0.975951 0.024049 0.750000 F\n0.024049 0.975951 0.250000 F\n0.270450 0.626370 0.542955 F\n0.729550 0.373630 0.457045 F\n0.373630 0.729550 0.957045 F\n0.626370 0.270450 0.042955 F\n",
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{
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"created_at": "2022-09-04T14:41:17.971742Z",
"structure_string": "Mo2 Br6\n1.0\n3.762950 -6.517621 0.000000\n3.762950 6.517621 0.000000\n0.000000 0.000000 6.047067\nMo Br\n2 6\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.281341 0.250000 Br\n0.718659 0.718659 0.250000 Br\n0.000000 0.718659 0.750000 Br\n0.281341 0.281341 0.750000 Br\n0.718659 0.000000 0.750000 Br\n0.281341 0.000000 0.250000 Br\n",
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{
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"structure_string": "U2 Mn4 Si2 C2\n1.0\n1.865042 -5.312493 0.000000\n1.865042 5.312493 0.000000\n0.000000 0.000000 6.663616\nU Mn Si C\n2 4 2 2\ndirect\n0.554577 0.445423 0.250000 U\n0.445423 0.554577 0.750000 U\n0.832835 0.167165 0.061446 Mn\n0.167165 0.832835 0.938554 Mn\n0.167165 0.832835 0.561446 Mn\n0.832835 0.167165 0.438554 Mn\n0.273470 0.726530 0.250000 Si\n0.726530 0.273470 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Na3 Er1 Ti2 Nb2 O12\n1.0\n5.413928 0.000000 0.000000\n0.066195 5.579402 0.000000\n0.006823 0.020217 7.758564\nNa Er Ti Nb O\n3 1 2 2 12\ndirect\n0.488887 0.535793 0.748840 Na\n0.006249 0.026849 0.749360 Na\n0.508806 0.461150 0.249874 Na\n0.988136 0.931182 0.250243 Er\n0.489793 0.983949 0.007711 Ti\n0.002317 0.479174 0.492488 Ti\n0.492907 0.995336 0.511447 Nb\n0.003417 0.477746 0.988641 Nb\n0.205276 0.802671 0.973686 O\n0.294190 0.303177 0.538718 O\n0.806793 0.207587 0.443875 O\n0.719311 0.732818 0.055049 O\n0.803450 0.205778 0.057050 O\n0.723234 0.729358 0.445702 O\n0.203334 0.800509 0.527346 O\n0.300462 0.299811 0.959792 O\n0.570689 0.982365 0.753266 O\n0.915701 0.484615 0.747167 O\n0.397269 0.027581 0.246384 O\n0.079779 0.532549 0.253362 O\n",
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{
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},
{
"id": "mp-758420",
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"structure_string": "V1 Fe3 Cu2 P6 O24\n1.0\n7.397117 -4.301973 0.000000\n7.397117 4.301973 0.000000\n4.895200 0.000000 7.018641\nV Fe Cu P O\n1 3 2 6 24\ndirect\n0.143422 0.143422 0.143422 V\n0.643967 0.643967 0.643967 Fe\n0.855547 0.855547 0.855547 Fe\n0.356338 0.356338 0.356338 Fe\n0.997619 0.997619 0.997619 Cu\n0.498847 0.498847 0.498847 Cu\n0.956691 0.251128 0.543015 P\n0.543015 0.956691 0.251128 P\n0.251128 0.543015 0.956691 P\n0.750589 0.457490 0.045153 P\n0.457490 0.045153 0.750589 P\n0.045153 0.750589 0.457490 P\n0.502905 0.113413 0.313612 O\n0.313611 0.502905 0.113413 O\n0.113413 0.313611 0.502905 O\n0.942915 0.085897 0.733804 O\n0.009386 0.187418 0.373035 O\n0.762439 0.413261 0.546528 O\n0.733804 0.942915 0.085897 O\n0.546528 0.762439 0.413261 O\n0.813217 0.613893 0.006924 O\n0.413261 0.546528 0.762439 O\n0.919924 0.259953 0.064337 O\n0.613893 0.006924 0.813217 O\n0.373035 0.009386 0.187418 O\n0.085897 0.733804 0.942915 O\n0.589825 0.437403 0.241579 O\n0.187418 0.373035 0.009386 O\n0.437403 0.241579 0.589825 O\n0.259953 0.064337 0.919924 O\n0.241579 0.589825 0.437403 O\n0.006924 0.813217 0.613893 O\n0.064337 0.919924 0.259953 O\n0.884863 0.696725 0.486952 O\n0.696725 0.486952 0.884863 O\n0.486952 0.884863 0.696725 O\n",
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}
]
}