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{
"id": "mp-1202512",
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"structure_string": "Pr2 H24 N6 O30\n1.0\n6.980487 0.000000 0.000000\n3.471330 8.842606 0.000000\n0.180966 4.644866 11.133401\nPr H N O\n2 24 6 30\ndirect\n0.693147 0.901923 0.276199 Pr\n0.306853 0.098077 0.723801 Pr\n0.696028 0.026526 0.486812 H\n0.303972 0.973474 0.513188 H\n0.893745 0.860627 0.524771 H\n0.106255 0.139373 0.475229 H\n0.881216 0.155980 0.273222 H\n0.118784 0.844020 0.726778 H\n0.872904 0.165600 0.137716 H\n0.127096 0.834400 0.862284 H\n0.711817 0.022739 0.995302 H\n0.288183 0.977261 0.004698 H\n0.910661 0.857524 0.052971 H\n0.089339 0.142476 0.947029 H\n0.175912 0.771556 0.300811 H\n0.824088 0.228444 0.699189 H\n0.136920 0.613290 0.382710 H\n0.863080 0.386710 0.617290 H\n0.222574 0.680088 0.616577 H\n0.777426 0.319912 0.383423 H\n0.055326 0.639178 0.695735 H\n0.944674 0.360822 0.304265 H\n0.247988 0.672517 0.062592 H\n0.752012 0.327483 0.937408 H\n0.075333 0.624915 0.021686 H\n0.924667 0.375085 0.978314 H\n0.324660 0.223321 0.185497 N\n0.675340 0.776679 0.814503 N\n0.573059 0.680774 0.178181 N\n0.426941 0.319226 0.821819 N\n0.567178 0.673298 0.499777 N\n0.432822 0.326702 0.500223 N\n0.403016 0.150309 0.296528 O\n0.596984 0.849691 0.703472 O\n0.413700 0.154092 0.114676 O\n0.586300 0.845908 0.885324 O\n0.168526 0.353759 0.148980 O\n0.831474 0.646241 0.851020 O\n0.437522 0.820817 0.172130 O\n0.562478 0.179183 0.827870 O\n0.754989 0.636370 0.230298 O\n0.245011 0.363630 0.769702 O\n0.526643 0.595035 0.135588 O\n0.473357 0.404965 0.864412 O\n0.753946 0.620976 0.478234 O\n0.246054 0.379024 0.521766 O\n0.442955 0.816432 0.428020 O\n0.557045 0.183568 0.571980 O\n0.506372 0.588693 0.586930 O\n0.493628 0.411307 0.413070 O\n0.781510 0.943560 0.457341 O\n0.218490 0.056440 0.542659 O\n0.867561 0.098124 0.221829 O\n0.132439 0.901876 0.778171 O\n0.796857 0.942511 0.071818 O\n0.203143 0.057489 0.928182 O\n0.068781 0.728439 0.328208 O\n0.931219 0.271561 0.671792 O\n0.086402 0.730694 0.640231 O\n0.913598 0.269306 0.359769 O\n0.110512 0.718419 0.014205 O\n0.889488 0.281581 0.985795 O\n",
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{
"id": "mp-805339",
"created_at": "2022-09-04T14:44:55.321632Z",
"structure_string": "Mn2 P2 H2 O10\n1.0\n5.097428 0.000000 0.000000\n-0.698426 5.143288 0.000000\n-2.010696 -2.699779 6.355364\nMn P H O\n2 2 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.092184 0.417645 0.231355 P\n0.907816 0.582355 0.768645 P\n0.312592 0.628525 0.337167 H\n0.687408 0.371475 0.662833 H\n0.411163 0.224486 0.727474 O\n0.888914 0.414004 0.391066 O\n0.045281 0.004644 0.657042 O\n0.568772 0.705956 0.065620 O\n0.982072 0.548245 0.125018 O\n0.017928 0.451755 0.874982 O\n0.431228 0.294044 0.934380 O\n0.954719 0.995356 0.342958 O\n0.111086 0.585996 0.608934 O\n0.588837 0.775514 0.272526 O\n",
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"formula_full": "Mn2 P2 H2 O10",
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{
"id": "mp-1523372",
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"structure_string": "Ba1 Mn1 Nb2 O6\n1.0\n0.000000 -4.098057 -4.098057\n4.098057 -0.000000 -4.098057\n4.098057 -4.098057 0.000000\nBa Mn Nb O\n1 1 2 6\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n-0.000000 -0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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{
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{
"id": "mp-1189916",
"created_at": "2022-09-04T14:44:54.935783Z",
"structure_string": "Zr10 Cd2 Pb6\n1.0\n4.461065 -7.726791 0.000000\n4.461065 7.726791 0.000000\n0.000000 0.000000 6.045763\nZr Cd Pb\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.720891 0.720891 0.750000 Zr\n0.279109 0.000000 0.750000 Zr\n0.000000 0.279109 0.750000 Zr\n0.279109 0.279109 0.250000 Zr\n0.720891 0.000000 0.250000 Zr\n0.000000 0.720891 0.250000 Zr\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.379925 0.379925 0.750000 Pb\n0.620075 0.000000 0.750000 Pb\n0.000000 0.620075 0.750000 Pb\n0.620075 0.620075 0.250000 Pb\n0.379925 0.000000 0.250000 Pb\n0.000000 0.379925 0.250000 Pb\n",
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{
"id": "mp-973986",
"created_at": "2022-09-04T14:44:55.030549Z",
"structure_string": "Ho4\n1.0\n1.770124 -3.065945 0.000000\n1.770124 3.065945 0.000000\n0.000000 0.000000 11.426988\nHo\n4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.250000 Ho\n0.000000 0.000000 0.500000 Ho\n0.666667 0.333333 0.750000 Ho\n",
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{
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"structure_string": "Al2 Co6 Se4 Cl2 O16\n1.0\n5.873356 0.000000 0.000000\n0.191122 8.184843 0.000000\n1.582544 1.031755 9.584895\nAl Co Se Cl O\n2 6 4 2 16\ndirect\n0.298105 0.861192 0.769373 Al\n0.701895 0.138808 0.230627 Al\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.802243 0.767379 0.245886 Co\n0.197757 0.232621 0.754114 Co\n0.000000 0.000000 0.500000 Co\n0.787511 0.650115 0.917149 Se\n0.212489 0.349885 0.082851 Se\n0.710506 0.629208 0.579726 Se\n0.289494 0.370792 0.420274 Se\n0.206199 0.830132 0.194964 Cl\n0.793801 0.169868 0.805036 Cl\n0.288705 0.036870 0.870000 O\n0.233463 0.387832 0.908129 O\n0.691285 0.614115 0.408854 O\n0.553582 0.785374 0.894590 O\n0.529434 0.229705 0.379252 O\n0.065701 0.242409 0.419802 O\n0.711295 0.963130 0.130000 O\n0.027465 0.788638 0.882503 O\n0.934299 0.757591 0.580198 O\n0.972535 0.211362 0.117497 O\n0.221500 0.015770 0.627937 O\n0.778500 0.984230 0.372063 O\n0.446418 0.214626 0.105410 O\n0.470566 0.770295 0.620748 O\n0.766537 0.612168 0.091871 O\n0.308715 0.385885 0.591146 O\n",
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{
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"structure_string": "Yb1 N1\n1.0\n0.000000 2.463730 2.463730\n2.463730 0.000000 2.463730\n2.463730 2.463730 0.000000\nYb N\n1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 N\n",
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{
"id": "mp-1190712",
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"structure_string": "Ba6 U2 Mn2 Se12\n1.0\n5.982142 -6.331968 0.000000\n5.982142 6.331968 0.000000\n-0.720109 0.000000 8.681088\nBa U Mn Se\n6 2 2 12\ndirect\n0.366391 0.133609 0.750000 Ba\n0.750000 0.366391 0.133609 Ba\n0.133609 0.750000 0.366391 Ba\n0.250000 0.633609 0.866391 Ba\n0.866391 0.250000 0.633609 Ba\n0.633609 0.866391 0.250000 Ba\n0.250000 0.250000 0.250000 U\n0.750000 0.750000 0.750000 U\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.199917 0.410051 0.536053 Se\n0.536053 0.199917 0.410051 Se\n0.410051 0.536053 0.199917 Se\n0.036053 0.910051 0.699917 Se\n0.699917 0.036053 0.910051 Se\n0.910051 0.699917 0.036053 Se\n0.800083 0.589949 0.463947 Se\n0.463947 0.800083 0.589949 Se\n0.589949 0.463947 0.800083 Se\n0.963947 0.089949 0.300083 Se\n0.300083 0.963947 0.089949 Se\n0.089949 0.300083 0.963947 Se\n",
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{
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"structure_string": "Na5 Gd4 Si4 O16 F1\n1.0\n-5.904455 5.904455 2.737237\n5.904455 -5.904455 2.737237\n5.904455 5.904455 -2.737237\nNa Gd Si O F\n5 4 4 16 1\ndirect\n0.097273 0.402839 0.484599 Na\n0.918241 0.612675 0.515401 Na\n0.387325 0.902727 0.305566 Na\n0.597161 0.081759 0.694434 Na\n0.500000 0.500000 0.000000 Na\n0.137653 0.838190 0.932680 Gd\n0.905509 0.204973 0.067320 Gd\n0.795027 0.862347 0.700536 Gd\n0.161810 0.094491 0.299464 Gd\n0.243181 0.593340 0.856311 Si\n0.737029 0.386870 0.143689 Si\n0.613130 0.756819 0.350159 Si\n0.406660 0.262971 0.649841 Si\n0.127819 0.622152 0.722105 O\n0.900047 0.405714 0.277895 O\n0.594286 0.872181 0.494333 O\n0.377848 0.099953 0.505667 O\n0.545709 0.782001 0.859667 O\n0.922334 0.686042 0.140333 O\n0.313958 0.454291 0.236292 O\n0.217999 0.077666 0.763708 O\n0.037657 0.278747 0.828103 O\n0.450645 0.209555 0.171897 O\n0.790445 0.962343 0.241090 O\n0.721253 0.549355 0.758910 O\n0.237813 0.674866 0.031684 O\n0.643182 0.206129 0.968316 O\n0.793871 0.762187 0.437053 O\n0.325134 0.356818 0.562947 O\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-19449",
"created_at": "2022-09-04T14:44:55.185374Z",
"structure_string": "Na2 V2 Cd2 O8\n1.0\n2.974634 -4.655468 0.000000\n2.974634 4.655468 0.000000\n0.000000 0.000000 7.134053\nNa V Cd O\n2 2 2 8\ndirect\n0.319051 0.680949 0.750000 Na\n0.680949 0.319051 0.250000 Na\n0.349430 0.650570 0.250000 V\n0.650570 0.349430 0.750000 V\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.779505 0.703816 0.750000 O\n0.220495 0.296184 0.250000 O\n0.703816 0.779505 0.250000 O\n0.296184 0.220495 0.750000 O\n0.241338 0.758662 0.055125 O\n0.758662 0.241338 0.555125 O\n0.241338 0.758662 0.444875 O\n0.758662 0.241338 0.944875 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Na",
"V",
"Cd",
"O"
],
"chemical_system": "Cd-Na-O-V",
"density": 4.207711003597519,
"density_atomic": 0.07085407376735578,
"volume": 197.58920349404306,
"volume_molar": 8.499357114981509,
"formula_full": "Na2 V2 Cd2 O8",
"formula_reduced": "NaVCdO4",
"formula_anonymous": "ABCD4",
"energy": -92.05486257,
"energy_per_atom": -6.575347326428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.15886257,
"band_gap": 3.0263,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.995000Z",
"spacegroup": 63
},
{
"id": "mp-1219556",
"created_at": "2022-09-04T14:44:50.938869Z",
"structure_string": "Sb8 Te16 Pd12\n1.0\n6.666125 0.000000 0.000000\n0.021308 6.671508 0.000000\n0.160228 0.064752 19.974898\nSb Te Pd\n8 16 12\ndirect\n0.369212 0.874090 0.709876 Sb\n0.368904 0.873500 0.376922 Sb\n0.367853 0.872048 0.042820 Sb\n0.129687 0.369890 0.957508 Sb\n0.130643 0.368769 0.624544 Sb\n0.132745 0.370677 0.291464 Sb\n0.873976 0.129889 0.789682 Sb\n0.873557 0.131836 0.456356 Sb\n0.872423 0.131890 0.122653 Te\n0.631102 0.631729 0.876528 Te\n0.630799 0.631233 0.543735 Te\n0.629724 0.631743 0.210779 Te\n0.622729 0.123650 0.957713 Te\n0.624756 0.124030 0.624916 Te\n0.623655 0.122956 0.291872 Te\n0.874498 0.623839 0.708124 Te\n0.875751 0.623213 0.374769 Te\n0.873152 0.622778 0.041249 Te\n0.123536 0.874258 0.874754 Te\n0.122253 0.875845 0.541198 Te\n0.125247 0.871004 0.208382 Te\n0.374065 0.373367 0.791595 Te\n0.373043 0.372501 0.457905 Te\n0.374555 0.372181 0.123941 Te\n0.002431 0.495840 0.833434 Pd\n0.001614 0.496457 0.500611 Pd\n0.004575 0.499887 0.167694 Pd\n0.500389 0.001510 0.831738 Pd\n0.500666 0.002255 0.499055 Pd\n0.497202 0.000095 0.165573 Pd\n0.495963 0.500861 0.667401 Pd\n0.496977 0.500771 0.334345 Pd\n0.495306 0.501242 0.000014 Pd\n0.002314 0.000764 0.999696 Pd\n0.002378 0.001700 0.667530 Pd\n0.002322 0.001703 0.333627 Pd\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sb",
"Te",
"Pd"
],
"chemical_system": "Pd-Sb-Te",
"density": 8.024160829685211,
"density_atomic": 0.040524761375116757,
"volume": 888.3457614164984,
"volume_molar": 14.860397829998696,
"formula_full": "Sb8 Te16 Pd12",
"formula_reduced": "Sb2Te4Pd3",
"formula_anonymous": "A2B3C4",
"energy": -164.61002129000002,
"energy_per_atom": -4.57250059138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.85802129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.712000Z",
"spacegroup": 1
}
]
}