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{
"id": "mp-1180396",
"created_at": "2022-09-04T14:46:27.594155Z",
"structure_string": "Mg1 Cl2 O6\n1.0\n3.729397 4.800149 0.000000\n-3.729397 4.800149 0.000000\n0.000000 0.266764 4.448637\nMg Cl O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.313338 0.313338 0.192876 Cl\n0.686662 0.686662 0.807124 Cl\n0.209763 0.209763 0.919070 O\n0.790237 0.790237 0.080930 O\n0.792470 0.178871 0.642053 O\n0.178871 0.792470 0.642053 O\n0.207530 0.821129 0.357947 O\n0.821129 0.207530 0.357947 O\n",
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{
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"structure_string": "Rb12 La4 Br24\n1.0\n8.600828 0.000000 0.000000\n0.000000 13.900395 0.000000\n0.000000 4.628760 13.816642\nRb La Br\n12 4 24\ndirect\n0.434706 0.733880 0.316440 Rb\n0.565294 0.266120 0.683560 Rb\n0.934706 0.766120 0.683560 Rb\n0.065294 0.233880 0.316440 Rb\n0.964536 0.641440 0.097541 Rb\n0.035464 0.358560 0.902459 Rb\n0.464536 0.858560 0.902459 Rb\n0.535464 0.141440 0.097541 Rb\n0.932168 0.887341 0.319225 Rb\n0.067832 0.112659 0.680775 Rb\n0.432168 0.612659 0.680775 Rb\n0.567832 0.387341 0.319225 Rb\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.500417 0.633164 0.120847 Br\n0.499583 0.366836 0.879153 Br\n0.000417 0.866836 0.879153 Br\n0.999583 0.133164 0.120847 Br\n0.289930 0.995935 0.342052 Br\n0.710070 0.004065 0.657948 Br\n0.789930 0.504065 0.657948 Br\n0.210070 0.495935 0.342052 Br\n0.786212 0.607036 0.344082 Br\n0.213788 0.392964 0.655918 Br\n0.286212 0.892964 0.655918 Br\n0.713788 0.107036 0.344082 Br\n0.644330 0.804810 0.499379 Br\n0.355670 0.195190 0.500621 Br\n0.144330 0.695190 0.500621 Br\n0.855670 0.304810 0.499379 Br\n0.178897 0.841361 0.140364 Br\n0.821103 0.158639 0.859636 Br\n0.678897 0.658639 0.859636 Br\n0.321103 0.341361 0.140364 Br\n0.712581 0.905365 0.103016 Br\n0.287419 0.094635 0.896984 Br\n0.212581 0.594635 0.896984 Br\n0.787419 0.405365 0.103016 Br\n",
"nsites": 40,
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"density_atomic": 0.024215312736782745,
"volume": 1651.8473428278512,
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"formula_full": "Rb12 La4 Br24",
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"spacegroup": 14
},
{
"id": "mp-574369",
"created_at": "2022-09-04T14:46:27.600091Z",
"structure_string": "La4 In2 Cu4\n1.0\n7.868274 0.000000 0.000000\n0.000000 7.868274 0.000000\n0.000000 0.000000 3.960060\nLa In Cu\n4 2 4\ndirect\n0.678713 0.178713 0.500000 La\n0.178713 0.321287 0.500000 La\n0.821287 0.678713 0.500000 La\n0.321287 0.821287 0.500000 La\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.383360 0.116640 0.000000 Cu\n0.883360 0.383360 0.000000 Cu\n0.116640 0.616640 0.000000 Cu\n0.616640 0.883360 0.000000 Cu\n",
"nsites": 10,
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],
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"density": 7.040258280635442,
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"volume": 245.1662681108853,
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"formula_full": "La4 In2 Cu4",
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"formula_anonymous": "AB2C2",
"energy": -45.04663212,
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{
"id": "mp-864673",
"created_at": "2022-09-04T14:46:27.601480Z",
"structure_string": "Ho1 Cd1 Pt2\n1.0\n0.000000 3.388290 3.388290\n3.388290 0.000000 3.388290\n3.388290 3.388290 0.000000\nHo Cd Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"density": 14.247370347752454,
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"volume": 77.79858852019359,
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"formula_full": "Ho1 Cd1 Pt2",
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{
"id": "mp-1036582",
"created_at": "2022-09-04T14:46:27.605872Z",
"structure_string": "Mg14 Al1 Sn1 O16\n1.0\n8.706993 0.000000 0.000000\n0.000000 8.706993 0.000000\n0.000000 0.000000 4.390843\nMg Al Sn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.248812 0.000000 0.500000 Mg\n0.751188 0.000000 0.500000 Mg\n0.241458 0.500000 0.500000 Mg\n0.758542 0.500000 0.500000 Mg\n0.000000 0.248812 0.500000 Mg\n0.500000 0.241458 0.500000 Mg\n0.000000 0.751188 0.500000 Mg\n0.500000 0.758542 0.500000 Mg\n0.246872 0.246872 0.000000 Mg\n0.753128 0.246872 0.000000 Mg\n0.246872 0.753128 0.000000 Mg\n0.753128 0.753128 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Sn\n0.000000 0.227993 0.000000 O\n0.500000 0.225032 0.000000 O\n0.000000 0.772007 0.000000 O\n0.500000 0.774968 0.000000 O\n0.250643 0.250643 0.500000 O\n0.749357 0.250643 0.500000 O\n0.250643 0.749357 0.500000 O\n0.749357 0.749357 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.227993 0.000000 0.000000 O\n0.772007 0.000000 0.000000 O\n0.225032 0.500000 0.000000 O\n0.774968 0.500000 0.000000 O\n",
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"volume": 332.8773912639422,
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"formula_full": "Mg14 Al1 Sn1 O16",
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{
"id": "mp-1232393",
"created_at": "2022-09-04T14:46:27.605560Z",
"structure_string": "Ho8 Mg4 S16\n1.0\n7.175507 -0.028337 0.651369\n-0.090406 8.235061 1.295967\n0.095052 0.125244 12.876761\nHo Mg S\n8 4 16\ndirect\n0.135503 0.700425 0.694179 Ho\n0.864497 0.299575 0.305821 Ho\n0.241198 0.872890 0.000662 Ho\n0.758802 0.127110 0.999338 Ho\n0.367892 0.554916 0.304150 Ho\n0.632108 0.445084 0.695850 Ho\n0.366543 0.042937 0.307567 Ho\n0.633457 0.957063 0.692433 Ho\n0.133707 0.200510 0.699554 Mg\n0.866293 0.799490 0.300446 Mg\n0.249382 0.377624 0.996004 Mg\n0.750618 0.622376 0.003996 Mg\n0.094795 0.645972 0.896536 S\n0.905205 0.354028 0.103464 S\n0.106652 0.154987 0.892085 S\n0.893348 0.845013 0.107915 S\n0.170941 0.781239 0.372355 S\n0.829059 0.218761 0.627645 S\n0.191034 0.281838 0.375097 S\n0.808966 0.718162 0.624903 S\n0.304245 0.978400 0.628932 S\n0.695755 0.021600 0.371068 S\n0.305787 0.457267 0.628792 S\n0.694213 0.542733 0.371208 S\n0.395093 0.102375 0.104668 S\n0.604907 0.897625 0.895332 S\n0.403393 0.593635 0.102165 S\n0.596607 0.406365 0.897835 S\n",
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"formula_full": "Ho8 Mg4 S16",
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{
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"structure_string": "Fe6 S8\n1.0\n5.939295 -3.327947 0.000000\n5.939295 3.327947 0.000000\n4.074556 0.000000 5.454213\nFe S\n6 8\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.126845 0.126845 0.126845 Fe\n0.873155 0.873155 0.873155 Fe\n0.729013 0.259794 0.259794 S\n0.740206 0.740206 0.270987 S\n0.254077 0.254077 0.254077 S\n0.745923 0.745923 0.745923 S\n0.259794 0.729013 0.259794 S\n0.270987 0.740206 0.740206 S\n0.259794 0.259794 0.729013 S\n0.740206 0.270987 0.740206 S\n",
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{
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"structure_string": "Tl8 B8 O16\n1.0\n7.625716 0.000000 0.000000\n0.000000 7.625716 0.000000\n0.000000 0.000000 9.471905\nTl B O\n8 8 16\ndirect\n0.731004 0.979488 0.905646 Tl\n0.020512 0.731004 0.155646 Tl\n0.979488 0.268996 0.655646 Tl\n0.268996 0.020512 0.405646 Tl\n0.732556 0.724703 0.499283 Tl\n0.275297 0.732556 0.749283 Tl\n0.724703 0.267444 0.249283 Tl\n0.267444 0.275297 0.999283 Tl\n0.549192 0.591725 0.021744 B\n0.408275 0.549192 0.271744 B\n0.591725 0.450808 0.771744 B\n0.450808 0.408275 0.521744 B\n0.857134 0.539176 0.918206 B\n0.460824 0.857134 0.168206 B\n0.539176 0.142866 0.668206 B\n0.142866 0.460824 0.418206 B\n0.217771 0.503701 0.288054 O\n0.496299 0.217771 0.538054 O\n0.503701 0.782229 0.038054 O\n0.782229 0.496299 0.788054 O\n0.513623 0.466389 0.383115 O\n0.533611 0.513623 0.633115 O\n0.466389 0.486377 0.133115 O\n0.486377 0.533611 0.883115 O\n0.255786 0.427494 0.532371 O\n0.572506 0.255786 0.782371 O\n0.427494 0.744214 0.282371 O\n0.744214 0.572506 0.032371 O\n0.967182 0.447344 0.437081 O\n0.552656 0.967182 0.687081 O\n0.447344 0.032818 0.187081 O\n0.032818 0.552656 0.937081 O\n",
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{
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"structure_string": "Li1 V1 Mo1 O6\n1.0\n0.000000 -3.718038 0.000000\n-4.387282 -1.859019 1.774269\n0.035075 0.000000 -6.782004\nLi V Mo O\n1 1 1 6\ndirect\n0.008582 0.982837 0.982097 Li\n0.810659 0.378681 0.655752 V\n0.182959 0.634082 0.359010 Mo\n0.689682 0.620636 0.440744 O\n0.303613 0.392775 0.571183 O\n0.976236 0.047529 0.702222 O\n0.023919 0.952161 0.282824 O\n0.666649 0.666702 0.889854 O\n0.337701 0.324597 0.116315 O\n",
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{
"id": "mp-1197941",
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"structure_string": "Na4 Ca2 Zr4 Si20 O54\n1.0\n7.795534 5.179462 0.000000\n-7.795534 5.179462 0.000000\n0.000000 4.798322 18.415429\nNa Ca Zr Si O\n4 2 4 20 54\ndirect\n0.028131 0.050468 0.346544 Na\n0.949532 0.971869 0.153456 Na\n0.971869 0.949532 0.653456 Na\n0.050468 0.028131 0.846544 Na\n0.625954 0.374046 0.250000 Ca\n0.374046 0.625954 0.750000 Ca\n0.024807 0.494936 0.255450 Zr\n0.505064 0.975193 0.244550 Zr\n0.975193 0.505064 0.744550 Zr\n0.494936 0.024807 0.755450 Zr\n0.844100 0.242718 0.636915 Si\n0.757282 0.155900 0.863085 Si\n0.155900 0.757282 0.363085 Si\n0.242718 0.844100 0.136915 Si\n0.252587 0.855233 0.637331 Si\n0.144767 0.747413 0.862669 Si\n0.747413 0.144767 0.362669 Si\n0.855233 0.252587 0.137331 Si\n0.711234 0.297343 0.498570 Si\n0.702657 0.288766 0.001430 Si\n0.288766 0.702657 0.501430 Si\n0.297343 0.711234 0.998570 Si\n0.813474 0.601960 0.380241 Si\n0.398040 0.186526 0.119759 Si\n0.186526 0.398040 0.619759 Si\n0.601960 0.813474 0.880241 Si\n0.601932 0.791556 0.383891 Si\n0.208444 0.398068 0.116109 Si\n0.398068 0.208444 0.616109 Si\n0.791556 0.601932 0.883891 Si\n0.667665 0.654889 0.389609 O\n0.345111 0.332335 0.110391 O\n0.332335 0.345111 0.610391 O\n0.654889 0.667665 0.889609 O\n0.811871 0.517476 0.310780 O\n0.482524 0.188129 0.189220 O\n0.188129 0.482524 0.689220 O\n0.517476 0.811871 0.810780 O\n0.978077 0.766343 0.369647 O\n0.233657 0.021923 0.130353 O\n0.021923 0.233657 0.630353 O\n0.766343 0.978077 0.869647 O\n0.793395 0.482496 0.455734 O\n0.517504 0.206605 0.044266 O\n0.206605 0.517504 0.544266 O\n0.482496 0.793395 0.955734 O\n0.540758 0.804782 0.308931 O\n0.195218 0.459242 0.191069 O\n0.459242 0.195218 0.691069 O\n0.804782 0.540758 0.808931 O\n0.749165 0.964552 0.381874 O\n0.035448 0.250835 0.118126 O\n0.250835 0.035448 0.618126 O\n0.964552 0.749165 0.881874 O\n0.466385 0.746401 0.456519 O\n0.253599 0.533615 0.043481 O\n0.533615 0.253599 0.543481 O\n0.746401 0.466385 0.956519 O\n0.179768 0.731766 0.446897 O\n0.268234 0.820232 0.053103 O\n0.820232 0.268234 0.553103 O\n0.731766 0.179768 0.946897 O\n0.694973 0.182743 0.440976 O\n0.817257 0.305027 0.059024 O\n0.305027 0.817257 0.559024 O\n0.182743 0.694973 0.940976 O\n0.859531 0.396301 0.671244 O\n0.603699 0.140469 0.828756 O\n0.140469 0.603699 0.328756 O\n0.396301 0.859531 0.171244 O\n0.383800 0.858496 0.686237 O\n0.141504 0.616200 0.813763 O\n0.616200 0.141504 0.313763 O\n0.858496 0.383800 0.186237 O\n0.714342 0.074422 0.685814 O\n0.925578 0.285658 0.814186 O\n0.285658 0.925578 0.314186 O\n0.074422 0.714342 0.185814 O\n0.930817 0.259900 0.322682 O\n0.740100 0.069183 0.177318 O\n0.069183 0.740100 0.677318 O\n0.259900 0.930817 0.822682 O\n0.469501 0.530499 0.250000 O\n0.530499 0.469501 0.750000 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Zr",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Si-Zr",
"density": 2.1915841815879062,
"density_atomic": 0.05648549366670273,
"volume": 1487.107477464017,
"volume_molar": 10.66139351730576,
"formula_full": "Na4 Ca2 Zr4 Si20 O54",
"formula_reduced": "Na2CaZr2Si10O27",
"formula_anonymous": "AB2C2D10E27",
"energy": -680.4356821799998,
"energy_per_atom": -8.100424787857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.33768218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3707545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.072000Z",
"spacegroup": 15
},
{
"id": "mp-765023",
"created_at": "2022-09-04T14:46:27.625768Z",
"structure_string": "Li20 Mn4 C16 O48\n1.0\n9.597032 0.000000 0.000000\n0.000000 8.399336 0.000000\n0.000000 0.247792 11.139426\nLi Mn C O\n20 4 16 48\ndirect\n0.363307 0.436864 0.068966 Li\n0.136693 0.936864 0.068966 Li\n0.866033 0.425560 0.122487 Li\n0.633967 0.925560 0.122487 Li\n0.107662 0.302317 0.217604 Li\n0.392338 0.802317 0.217604 Li\n0.331620 0.475742 0.341660 Li\n0.168380 0.975742 0.341660 Li\n0.902029 0.438760 0.398453 Li\n0.597971 0.938760 0.398453 Li\n0.402029 0.061240 0.601547 Li\n0.097971 0.561240 0.601547 Li\n0.831620 0.024258 0.658340 Li\n0.668380 0.524258 0.658340 Li\n0.607662 0.197683 0.782396 Li\n0.892338 0.697683 0.782396 Li\n0.366033 0.074440 0.877513 Li\n0.133967 0.574440 0.877513 Li\n0.863307 0.063136 0.931034 Li\n0.636693 0.563136 0.931034 Li\n0.605846 0.273137 0.270777 Mn\n0.894154 0.773137 0.270777 Mn\n0.105846 0.226863 0.729223 Mn\n0.394154 0.726863 0.729223 Mn\n0.612779 0.244303 0.020814 C\n0.887221 0.744303 0.020814 C\n0.362087 0.136247 0.204321 C\n0.137913 0.636248 0.204321 C\n0.868497 0.120629 0.286309 C\n0.631503 0.620629 0.286309 C\n0.153657 0.263718 0.485953 C\n0.346343 0.763718 0.485953 C\n0.653657 0.236282 0.514047 C\n0.846343 0.736282 0.514047 C\n0.368497 0.379371 0.713691 C\n0.131503 0.879371 0.713691 C\n0.862087 0.363753 0.795679 C\n0.637913 0.863753 0.795679 C\n0.112779 0.255697 0.979186 C\n0.387221 0.755697 0.979186 C\n0.177085 0.383360 0.004607 O\n0.322915 0.883360 0.004607 O\n0.003463 0.205957 0.034024 O\n0.496537 0.705957 0.034024 O\n0.664208 0.336689 0.108824 O\n0.835792 0.836689 0.108824 O\n0.232616 0.098469 0.195910 O\n0.267384 0.598469 0.195910 O\n0.462782 0.035328 0.202397 O\n0.037218 0.535328 0.202397 O\n0.394691 0.287100 0.218032 O\n0.105309 0.787100 0.218032 O\n0.906973 0.266076 0.280266 O\n0.736598 0.084012 0.271838 O\n0.593027 0.766076 0.280266 O\n0.763402 0.584012 0.271838 O\n0.955834 0.006529 0.306146 O\n0.544166 0.506529 0.306146 O\n0.161160 0.352180 0.391941 O\n0.338840 0.852180 0.391941 O\n0.560577 0.187775 0.431158 O\n0.939423 0.687775 0.431158 O\n0.723577 0.362564 0.493260 O\n0.776423 0.862564 0.493260 O\n0.223577 0.137436 0.506740 O\n0.276423 0.637436 0.506740 O\n0.060577 0.312225 0.568842 O\n0.439423 0.812225 0.568842 O\n0.661160 0.147820 0.608059 O\n0.838840 0.647820 0.608059 O\n0.455834 0.493471 0.693854 O\n0.044166 0.993471 0.693854 O\n0.236598 0.415988 0.728162 O\n0.406973 0.233924 0.719734 O\n0.263402 0.915988 0.728162 O\n0.093027 0.733924 0.719734 O\n0.894691 0.212900 0.781968 O\n0.605309 0.712900 0.781968 O\n0.962782 0.464672 0.797603 O\n0.537218 0.964672 0.797603 O\n0.732616 0.401531 0.804090 O\n0.767384 0.901531 0.804090 O\n0.164208 0.163311 0.891176 O\n0.335792 0.663311 0.891176 O\n0.503463 0.294043 0.965976 O\n0.996537 0.794043 0.965976 O\n0.677085 0.116640 0.995393 O\n0.822915 0.616640 0.995393 O\n",
"nsites": 88,
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"elements": [
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"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 2.43868212433327,
"density_atomic": 0.09800268215356546,
"volume": 897.9346081784605,
"volume_molar": 6.144873413325154,
"formula_full": "Li20 Mn4 C16 O48",
"formula_reduced": "Li5Mn(CO3)4",
"formula_anonymous": "AB4C5D12",
"energy": -642.8646942500001,
"energy_per_atom": -7.3052806164772734,
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"formation_energy": null,
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"energy_uncorrected": -603.21669425,
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"updated_at": "2021-11-28T01:37:36.366000Z",
"spacegroup": 14
},
{
"id": "mp-1184794",
"created_at": "2022-09-04T14:46:27.627254Z",
"structure_string": "Ir1 Rh3\n1.0\n-1.925243 1.925243 3.864233\n1.925243 -1.925243 3.864233\n1.925243 1.925243 -3.864233\nIr Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Ir\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
"Ir",
"Rh"
],
"chemical_system": "Ir-Rh",
"density": 14.518935345188062,
"density_atomic": 0.06981770823015622,
"volume": 57.292055287948976,
"volume_molar": 8.625520534343277,
"formula_full": "Ir1 Rh3",
"formula_reduced": "IrRh3",
"formula_anonymous": "AB3",
"energy": -30.92164402,
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"energy_uncorrected": -30.92164402,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.705000Z",
"spacegroup": 139
}
]
}