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{
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"structure_string": "Ca2 Ga4\n1.0\n17.361917 0.000000 0.000000\n-8.680958 15.035861 -0.000000\n0.000000 -0.000000 29.921568\nCa Ga\n2 4\ndirect\n-0.000000 0.000000 0.250000 Ca\n-0.000000 0.000000 0.750000 Ca\n0.666667 0.333333 0.704356 Ga\n0.333333 0.666667 0.204356 Ga\n0.666667 0.333333 0.795644 Ga\n0.333333 0.666667 0.295644 Ga\n",
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{
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{
"id": "mp-867243",
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"structure_string": "Sc2 Zn1 Os1\n1.0\n0.000000 3.271312 3.271312\n3.271312 0.000000 3.271312\n3.271312 3.271312 0.000000\nSc Zn Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Os\n",
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{
"id": "mp-560156",
"created_at": "2022-09-04T14:46:27.259873Z",
"structure_string": "Sr4 Tl4 V4 O16\n1.0\n5.955183 0.000000 0.000000\n0.000000 7.667870 0.000000\n0.000000 0.000000 10.189353\nSr Tl V O\n4 4 4 16\ndirect\n0.978064 0.250777 0.705004 Sr\n0.021936 0.750777 0.794996 Sr\n0.521936 0.749223 0.205004 Sr\n0.478064 0.249223 0.294996 Sr\n0.480386 0.414528 0.922676 Tl\n0.980386 0.085472 0.077324 Tl\n0.519614 0.914528 0.577324 Tl\n0.019614 0.585472 0.422676 Tl\n0.514923 0.468237 0.581845 V\n0.485077 0.968237 0.918155 V\n0.014923 0.031763 0.418155 V\n0.985077 0.531763 0.081845 V\n0.239968 0.491015 0.163549 O\n0.498572 0.050210 0.078796 O\n0.746886 0.549628 0.667194 O\n0.998572 0.449790 0.921204 O\n0.253114 0.049628 0.832806 O\n0.739968 0.008985 0.836451 O\n0.260032 0.508985 0.663549 O\n0.246886 0.950372 0.332806 O\n0.432819 0.746836 0.934608 O\n0.932819 0.753164 0.065392 O\n0.760032 0.991015 0.336451 O\n0.501428 0.550210 0.421204 O\n0.753114 0.450372 0.167194 O\n0.001428 0.949790 0.578796 O\n0.067181 0.253164 0.434608 O\n0.567181 0.246836 0.565392 O\n",
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"formula_full": "Sr4 Tl4 V4 O16",
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"spacegroup": 19
},
{
"id": "mp-540199",
"created_at": "2022-09-04T14:46:27.264106Z",
"structure_string": "Li2 Ni4 P6 O24\n1.0\n8.336638 0.000000 0.000000\n-4.156911 7.309579 0.000000\n-4.147239 -2.463361 7.473361\nLi Ni P O\n2 4 6 24\ndirect\n0.817517 0.072772 0.135516 Li\n0.182483 0.927228 0.864484 Li\n0.713855 0.855674 0.574076 Ni\n0.702561 0.353146 0.054696 Ni\n0.286145 0.144326 0.425924 Ni\n0.297439 0.646854 0.945304 Ni\n0.214732 0.254537 0.751003 P\n0.503423 0.039629 0.248913 P\n0.209972 0.465229 0.246596 P\n0.790028 0.534771 0.753404 P\n0.496577 0.960371 0.751087 P\n0.785268 0.745463 0.248997 P\n0.706647 0.534222 0.205520 O\n0.374180 0.210412 0.893748 O\n0.736254 0.516981 0.899565 O\n0.966070 0.496866 0.793488 O\n0.999199 0.116772 0.741421 O\n0.033930 0.503134 0.206512 O\n0.313796 0.853146 0.084966 O\n0.680244 0.171178 0.209408 O\n0.824107 0.802742 0.434324 O\n0.612992 0.001630 0.424251 O\n0.175893 0.197258 0.565676 O\n0.293353 0.465778 0.794480 O\n0.869194 0.742288 0.746106 O\n0.388146 0.130972 0.262092 O\n0.581915 0.392416 0.570967 O\n0.625820 0.789588 0.106252 O\n0.263746 0.483019 0.100435 O\n0.611854 0.869028 0.737908 O\n0.686204 0.146854 0.915034 O\n0.130806 0.257712 0.253894 O\n0.319756 0.828822 0.790592 O\n0.000801 0.883228 0.258579 O\n0.418085 0.607584 0.429033 O\n0.387008 0.998370 0.575749 O\n",
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"elements": [
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],
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"density_atomic": 0.079050247063817,
"volume": 455.4065463063932,
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"formula_full": "Li2 Ni4 P6 O24",
"formula_reduced": "LiNi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -248.52307748,
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"updated_at": "2021-11-28T01:37:38.988000Z",
"spacegroup": 2
},
{
"id": "mp-1188379",
"created_at": "2022-09-04T14:46:27.284605Z",
"structure_string": "Tb4 Mn4 O12\n1.0\n0.000000 0.000000 3.407102\n6.037715 0.000000 0.000000\n0.000000 13.165208 0.000000\nTb Mn O\n4 4 12\ndirect\n0.746395 0.744227 0.250000 Tb\n0.753605 0.244227 0.250000 Tb\n0.253605 0.255773 0.750000 Tb\n0.246395 0.755773 0.750000 Tb\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.245187 0.992849 0.250000 O\n0.254813 0.492849 0.250000 O\n0.754813 0.007151 0.750000 O\n0.745187 0.507151 0.750000 O\n0.770934 0.740114 0.076780 O\n0.729066 0.240114 0.423220 O\n0.229066 0.259886 0.576780 O\n0.270934 0.759886 0.923220 O\n0.229066 0.259886 0.923220 O\n0.270934 0.759886 0.576780 O\n0.770934 0.740114 0.423220 O\n0.729066 0.240114 0.076780 O\n",
"nsites": 20,
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"elements": [
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"density": 6.422371567421256,
"density_atomic": 0.07384898424184419,
"volume": 270.82295315671564,
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"formula_full": "Tb4 Mn4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
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{
"id": "mp-1049181",
"created_at": "2022-09-04T14:46:27.274031Z",
"structure_string": "Sn4 H8 C16 O12\n1.0\n5.131755 -0.004632 -0.336589\n-0.008698 13.228319 0.009567\n0.160656 0.001698 8.599893\nSn H C O\n4 8 16 12\ndirect\n0.417176 0.745495 0.226216 Sn\n0.917084 0.754516 0.726238 Sn\n0.582824 0.254505 0.773784 Sn\n0.082916 0.245484 0.273762 Sn\n0.386598 0.913443 0.433234 H\n0.886943 0.586511 0.933491 H\n0.613402 0.086557 0.566766 H\n0.113057 0.413489 0.066509 H\n0.571497 0.959391 0.314285 H\n0.071045 0.540718 0.814245 H\n0.428503 0.040609 0.685715 H\n0.928955 0.459282 0.185755 H\n0.526857 0.542474 0.062707 C\n0.026995 0.957592 0.562712 C\n0.473143 0.457526 0.937293 C\n0.973005 0.042408 0.437288 C\n0.434974 0.799366 0.992222 C\n0.934619 0.700755 0.492374 C\n0.565026 0.200634 0.007778 C\n0.065381 0.299245 0.507626 C\n0.058460 0.735888 0.351499 C\n0.558386 0.764196 0.851506 C\n0.941540 0.264112 0.648501 C\n0.441614 0.235804 0.148494 C\n0.795024 0.725469 0.350099 C\n0.295192 0.774677 0.850059 C\n0.204976 0.274531 0.649901 C\n0.704808 0.225323 0.149941 C\n0.331516 0.583529 0.122233 O\n0.831479 0.916325 0.622670 O\n0.668484 0.416471 0.877767 O\n0.168521 0.083675 0.377330 O\n0.760980 0.567521 0.096248 O\n0.260928 0.932626 0.596073 O\n0.239020 0.432479 0.903752 O\n0.739072 0.067374 0.403927 O\n0.447215 0.902606 0.324091 O\n0.947323 0.597367 0.824185 O\n0.552785 0.097394 0.675909 O\n0.052677 0.402633 0.175815 O\n",
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"formula_full": "Sn4 H8 C16 O12",
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{
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"structure_string": "Ba2 Eu2 Dy2 W2 O12\n1.0\n5.966531 -0.034535 0.003246\n-0.036532 5.957686 0.015664\n0.003176 0.020345 8.459520\nBa Eu Dy W O\n2 2 2 2 12\ndirect\n0.503189 0.519186 0.248597 Ba\n0.496811 0.480814 0.751403 Ba\n0.997101 0.024459 0.250434 Eu\n0.002899 0.975541 0.749566 Eu\n0.000000 0.500000 0.000000 Dy\n0.500000 -0.000000 0.500000 Dy\n0.500000 -0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.230294 0.201171 0.969678 O\n0.255726 0.711163 0.530067 O\n0.769706 0.798829 0.030322 O\n0.744274 0.288837 0.469933 O\n0.287527 0.740206 0.966207 O\n0.203789 0.226141 0.533870 O\n0.712473 0.259794 0.033793 O\n0.796211 0.773859 0.466130 O\n0.430685 0.999679 0.236589 O\n0.049484 0.485203 0.262144 O\n0.569315 0.000321 0.763411 O\n0.950516 0.514797 0.737856 O\n",
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{
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"structure_string": "Ba7 Ru4 Cl2 O15\n1.0\n17.495865 -2.943023 0.000000\n17.495865 2.943023 0.000000\n17.000811 0.000000 5.073370\nBa Ru Cl O\n7 4 2 15\ndirect\n0.713777 0.713777 0.713777 Ba\n0.083822 0.083822 0.083822 Ba\n0.205996 0.205996 0.205996 Ba\n0.916178 0.916178 0.916178 Ba\n0.286223 0.286223 0.286223 Ba\n0.000000 0.000000 0.000000 Ba\n0.794004 0.794004 0.794004 Ba\n0.406075 0.406075 0.406075 Ru\n0.645780 0.645780 0.645780 Ru\n0.593925 0.593925 0.593925 Ru\n0.354220 0.354220 0.354220 Ru\n0.855691 0.855691 0.855691 Cl\n0.144309 0.144309 0.144309 Cl\n0.316267 0.773565 0.773565 O\n0.585205 0.585205 0.104402 O\n0.895598 0.414795 0.414795 O\n0.585205 0.104402 0.585205 O\n0.414795 0.414795 0.895598 O\n0.683733 0.226435 0.226435 O\n0.104402 0.585205 0.585205 O\n0.500000 0.000000 0.500000 O\n0.226435 0.683733 0.226435 O\n0.773565 0.316267 0.773565 O\n0.226435 0.226435 0.683733 O\n0.414795 0.895598 0.414795 O\n0.773565 0.773565 0.316267 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
"id": "mp-976976",
"created_at": "2022-09-04T14:46:27.283254Z",
"structure_string": "Mg1 Pd5\n1.0\n4.809469 -2.425153 0.000000\n4.809469 2.425153 0.000000\n3.586596 0.000000 4.018543\nMg Pd\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.832835 0.500000 0.167165 Pd\n0.167165 0.832835 0.500000 Pd\n0.332557 0.332557 0.332557 Pd\n0.667443 0.667443 0.667443 Pd\n0.500000 0.167165 0.832835 Pd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd",
"density": 9.856102998171616,
"density_atomic": 0.06400536259080267,
"volume": 93.74214530052795,
"volume_molar": 9.408806569069199,
"formula_full": "Mg1 Pd5",
"formula_reduced": "MgPd5",
"formula_anonymous": "AB5",
"energy": -29.49800936,
"energy_per_atom": -4.9163348933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.49800936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.073000Z",
"spacegroup": 155
},
{
"id": "mp-1226622",
"created_at": "2022-09-04T14:46:26.519223Z",
"structure_string": "Ce2 Ga2 Ag2\n1.0\n2.337249 5.259917 0.000000\n-2.337249 5.259917 0.000000\n0.000000 4.883091 5.455472\nCe Ga Ag\n2 2 2\ndirect\n0.531948 0.531948 0.709477 Ce\n0.468052 0.468052 0.290523 Ce\n0.841250 0.841250 0.111634 Ga\n0.158750 0.158750 0.888366 Ga\n0.172302 0.172302 0.276117 Ag\n0.827698 0.827698 0.723883 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ce-Ga",
"density": 7.866108810409565,
"density_atomic": 0.044730633589165965,
"volume": 134.13626230085944,
"volume_molar": 13.463124209934286,
"formula_full": "Ce2 Ga2 Ag2",
"formula_reduced": "CeGaAg",
"formula_anonymous": "ABC",
"energy": -25.87620792,
"energy_per_atom": -4.3127013199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.87620792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3314632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.056000Z",
"spacegroup": 12
}
]
}