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{
"id": "mp-1215885",
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"structure_string": "Zr6 Mn4 Ni8\n1.0\n-3.539958 -3.513097 -0.026852\n-0.013744 3.499689 -3.499016\n7.088733 -7.088372 -7.060145\nZr Mn Ni\n6 4 8\ndirect\n0.336200 0.664002 0.916058 Zr\n0.004123 0.002404 0.249248 Zr\n0.669763 0.330780 0.582176 Zr\n0.330237 0.669220 0.667824 Zr\n0.995877 0.997596 0.000752 Zr\n0.663800 0.335998 0.333942 Zr\n0.500000 0.500000 0.125000 Mn\n0.166871 0.832368 0.458995 Mn\n0.833129 0.167632 0.791005 Mn\n0.500000 0.000000 0.125000 Mn\n0.166579 0.332217 0.458754 Ni\n0.833421 0.667783 0.791246 Ni\n0.332876 0.667195 0.291237 Ni\n0.000000 0.000000 0.625000 Ni\n0.667124 0.332805 0.958763 Ni\n0.000000 0.500000 0.125000 Ni\n0.665581 0.832169 0.458509 Ni\n0.334419 0.167831 0.791491 Ni\n",
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{
"id": "mp-1245723",
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"structure_string": "Cr2 Pb6 N6\n1.0\n8.132420 -0.002122 0.000000\n-4.068058 7.043985 0.000000\n0.000000 0.000000 5.322559\nCr Pb N\n2 6 6\ndirect\n0.666897 0.333659 0.750000 Cr\n0.333103 0.666341 0.250000 Cr\n0.892332 0.597275 0.250000 Pb\n0.704938 0.107755 0.250000 Pb\n0.402850 0.295014 0.250000 Pb\n0.107668 0.402725 0.750000 Pb\n0.295062 0.892245 0.750000 Pb\n0.597150 0.704986 0.750000 Pb\n0.895964 0.524655 0.750000 N\n0.628770 0.104332 0.750000 N\n0.475576 0.371441 0.750000 N\n0.104036 0.475345 0.250000 N\n0.371230 0.895668 0.250000 N\n0.524424 0.628559 0.250000 N\n",
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{
"id": "mp-1188984",
"created_at": "2022-09-04T14:41:13.352596Z",
"structure_string": "Yb10 Si6 C2\n1.0\n4.453549 -7.713773 0.000000\n4.453549 7.713773 0.000000\n0.000000 0.000000 5.961281\nYb Si C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Yb\n0.333333 0.666667 0.000000 Yb\n0.333333 0.666667 0.500000 Yb\n0.666667 0.333333 0.500000 Yb\n0.776287 0.776287 0.750000 Yb\n0.223713 0.000000 0.750000 Yb\n0.000000 0.223713 0.750000 Yb\n0.223713 0.223713 0.250000 Yb\n0.776287 0.000000 0.250000 Yb\n0.000000 0.776287 0.250000 Yb\n0.423438 0.423438 0.750000 Si\n0.576562 0.000000 0.750000 Si\n0.000000 0.576562 0.750000 Si\n0.576562 0.576562 0.250000 Si\n0.423438 0.000000 0.250000 Si\n0.000000 0.423438 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Yb10 Si6 C2",
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{
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"structure_string": "Tb1 Be1 O3\n1.0\n3.582893 0.000000 0.000000\n0.000000 3.582893 0.000000\n0.000000 0.000000 3.582893\nTb Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1224826",
"created_at": "2022-09-04T14:46:34.000718Z",
"structure_string": "Ga1 Fe2\n1.0\n1.326508 -2.297579 0.000000\n1.326508 2.297579 0.000000\n0.000000 0.000000 6.339092\nGa Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.666560 Fe\n0.666667 0.333333 0.333440 Fe\n",
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"density": 7.796148908407959,
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{
"id": "mp-865898",
"created_at": "2022-09-04T14:46:54.640263Z",
"structure_string": "Ti1 Zn1 Co2\n1.0\n0.000000 2.908966 2.908966\n2.908966 0.000000 2.908966\n2.908966 2.908966 0.000000\nTi Zn Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
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{
"id": "mp-1195074",
"created_at": "2022-09-04T14:39:08.552017Z",
"structure_string": "U8 Pb4 S20\n1.0\n7.453626 0.000000 0.000000\n0.000000 8.246950 0.000000\n0.000000 0.038187 11.692076\nU Pb S\n8 4 20\ndirect\n0.019568 0.498111 0.317752 U\n0.519568 0.501889 0.182248 U\n0.980432 0.501889 0.682248 U\n0.480432 0.498111 0.817752 U\n0.075462 0.743531 0.007288 U\n0.575462 0.256469 0.492712 U\n0.924538 0.256469 0.992712 U\n0.424538 0.743531 0.507288 U\n0.013845 0.990706 0.323412 Pb\n0.513845 0.009294 0.176588 Pb\n0.986155 0.009294 0.676588 Pb\n0.486155 0.990706 0.823412 Pb\n0.163491 0.452758 0.097708 S\n0.663491 0.547242 0.402292 S\n0.836509 0.547242 0.902292 S\n0.336509 0.452758 0.597708 S\n0.453400 0.715908 0.001229 S\n0.953400 0.284092 0.498771 S\n0.546600 0.284092 0.998771 S\n0.046600 0.715908 0.501229 S\n0.336227 0.280721 0.315632 S\n0.836227 0.719279 0.184368 S\n0.663773 0.719279 0.684368 S\n0.163773 0.280721 0.815632 S\n0.659687 0.961774 0.413853 S\n0.159687 0.038226 0.086147 S\n0.340313 0.038226 0.586147 S\n0.840313 0.961774 0.913853 S\n0.304719 0.728874 0.282770 S\n0.804719 0.271126 0.217230 S\n0.695281 0.271126 0.717230 S\n0.195281 0.728874 0.782770 S\n",
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],
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"formula_full": "U8 Pb4 S20",
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{
"id": "mp-1985644",
"created_at": "2022-09-04T14:45:37.680281Z",
"structure_string": "Gd6 Ga4\n1.0\n0.000000 0.000000 4.373561\n7.715606 0.000000 0.000000\n0.000000 7.715606 0.000000\nGd Ga\n6 4\ndirect\n0.000000 0.326686 0.673314 Gd\n0.000000 0.673314 0.326686 Gd\n0.000000 0.173314 0.173314 Gd\n0.000000 0.826686 0.826686 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.500000 0.119109 0.880891 Ga\n0.500000 0.880891 0.119109 Ga\n0.500000 0.380891 0.380891 Ga\n0.500000 0.619109 0.619109 Ga\n",
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{
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"created_at": "2022-09-04T14:42:01.294821Z",
"structure_string": "Nd6 Ir2 O14\n1.0\n3.763817 -5.486563 0.000000\n3.763817 5.486563 0.000000\n0.000000 0.000000 7.600853\nNd Ir O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.475233 0.920016 0.750000 Nd\n0.524767 0.079984 0.250000 Nd\n0.920016 0.475233 0.750000 Nd\n0.079984 0.524767 0.250000 Nd\n0.500000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.589380 0.589380 0.750000 O\n0.410620 0.410620 0.250000 O\n0.843891 0.107910 0.750000 O\n0.156109 0.892090 0.250000 O\n0.107910 0.843891 0.750000 O\n0.892090 0.156109 0.250000 O\n0.439745 0.187529 0.961722 O\n0.560255 0.812471 0.461722 O\n0.187529 0.439745 0.961722 O\n0.812471 0.560255 0.461722 O\n0.439745 0.187529 0.538278 O\n0.560255 0.812471 0.038278 O\n0.812471 0.560255 0.038278 O\n0.187529 0.439745 0.538278 O\n",
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{
"id": "mp-1228189",
"created_at": "2022-09-04T14:46:29.301689Z",
"structure_string": "Ba4 Bi1 Pb3 O12\n1.0\n4.368701 0.000000 0.000000\n0.000000 4.368701 0.000000\n0.000000 0.000000 17.541550\nBa Bi Pb O\n4 1 3 12\ndirect\n0.500000 0.500000 0.869411 Ba\n0.500000 0.500000 0.623484 Ba\n0.500000 0.500000 0.376516 Ba\n0.500000 0.500000 0.130589 Ba\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.748888 Pb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.251112 Pb\n0.000000 0.500000 0.753123 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.246877 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.753123 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.246877 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.876207 O\n0.000000 0.000000 0.625430 O\n0.000000 0.000000 0.374570 O\n0.000000 0.000000 0.123793 O\n",
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{
"id": "mp-1216973",
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"structure_string": "Tm14 Mg6 Ge16\n1.0\n7.088886 0.000000 0.000000\n0.000000 7.702611 0.000000\n0.000000 0.000882 14.327003\nTm Mg Ge\n14 6 16\ndirect\n0.507294 0.933623 0.844437 Tm\n0.007294 0.066377 0.155563 Tm\n0.491013 0.567461 0.344147 Tm\n0.991013 0.432539 0.655853 Tm\n0.492537 0.566677 0.656390 Tm\n0.992537 0.433323 0.343610 Tm\n0.508056 0.933511 0.155144 Tm\n0.008056 0.066489 0.844856 Tm\n0.330487 0.073463 0.375951 Tm\n0.830487 0.926537 0.624049 Tm\n0.331804 0.074353 0.623811 Tm\n0.831804 0.925647 0.376189 Tm\n0.668718 0.428665 0.122038 Tm\n0.168718 0.571335 0.877962 Tm\n0.839862 0.763909 0.000299 Mg\n0.339862 0.236091 0.999701 Mg\n0.161680 0.734965 0.499884 Mg\n0.661680 0.265035 0.500116 Mg\n0.669759 0.426508 0.875020 Mg\n0.169759 0.573492 0.124980 Mg\n0.711468 0.110444 0.000262 Ge\n0.211468 0.889556 0.999738 Ge\n0.289808 0.389524 0.500135 Ge\n0.789808 0.610476 0.499865 Ge\n0.671108 0.217281 0.714190 Ge\n0.171108 0.782719 0.285810 Ge\n0.327294 0.285889 0.212107 Ge\n0.827294 0.714111 0.787893 Ge\n0.329404 0.285073 0.786715 Ge\n0.829404 0.714927 0.213285 Ge\n0.672484 0.215689 0.286210 Ge\n0.172484 0.784311 0.713790 Ge\n0.472473 0.655532 0.000284 Ge\n0.972473 0.344468 0.999716 Ge\n0.524752 0.842728 0.500373 Ge\n0.024752 0.157272 0.499627 Ge\n",
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"total_magnetization": 0.0012962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.308000Z",
"spacegroup": 4
},
{
"id": "mp-865441",
"created_at": "2022-09-04T14:42:55.404985Z",
"structure_string": "Ti1 Al1 Pd2\n1.0\n0.000000 3.128996 3.128996\n3.128996 0.000000 3.128996\n3.128996 3.128996 0.000000\nTi Al Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Al",
"Pd"
],
"chemical_system": "Al-Pd-Ti",
"density": 7.796983910532551,
"density_atomic": 0.06528523500784157,
"volume": 61.26959640291637,
"volume_molar": 9.224353346168801,
"formula_full": "Ti1 Al1 Pd2",
"formula_reduced": "TiAlPd2",
"formula_anonymous": "ABC2",
"energy": -25.04492607,
"energy_per_atom": -6.2612315175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.04492607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.635000Z",
"spacegroup": 225
}
]
}