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{
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{
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{
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"structure_string": "Ho1 Np1 Ru2\n1.0\n0.000000 3.356290 3.356290\n3.356290 0.000000 3.356290\n3.356290 3.356290 0.000000\nHo Np Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Np\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "mp-1647971",
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"structure_string": "Li2 V2 P8 H8 O28\n1.0\n-2.887468 6.720840 0.292482\n-6.209886 -0.600254 7.458542\n4.137731 -0.446151 7.240208\nLi V P H O\n2 2 8 8 28\ndirect\n0.484501 0.765343 0.240870 Li\n0.515433 0.234416 0.759065 Li\n0.999965 0.500000 0.500031 V\n0.999958 0.999948 0.999965 V\n0.179237 0.105288 0.624609 P\n0.180853 0.604621 0.124771 P\n0.819156 0.395462 0.875247 P\n0.820703 0.894751 0.375313 P\n0.605739 0.882207 0.879516 P\n0.605601 0.382688 0.380040 P\n0.394470 0.617383 0.620032 P\n0.394336 0.117775 0.120479 P\n0.742114 0.844662 0.678942 H\n0.737620 0.344870 0.178283 H\n0.262361 0.655088 0.821778 H\n0.257804 0.155267 0.321007 H\n0.971139 0.476841 0.161641 H\n0.971543 0.975640 0.661370 H\n0.028307 0.024419 0.338597 H\n0.029027 0.523101 0.838599 H\n0.132086 0.269823 0.609196 O\n0.131504 0.770528 0.106818 O\n0.868323 0.229626 0.892989 O\n0.868011 0.730185 0.390818 O\n0.145852 0.085570 0.450248 O\n0.148854 0.584166 0.951003 O\n0.851272 0.415733 0.049124 O\n0.853993 0.914498 0.549639 O\n0.740377 0.977292 0.912092 O\n0.745670 0.472811 0.413501 O\n0.254579 0.527095 0.586700 O\n0.259656 0.022742 0.087819 O\n0.437634 0.719938 0.464215 O\n0.436190 0.220935 0.964274 O\n0.563872 0.779043 0.035691 O\n0.562311 0.280128 0.535745 O\n0.404629 0.027013 0.741782 O\n0.405208 0.528667 0.243391 O\n0.594850 0.471497 0.756648 O\n0.595335 0.972862 0.258113 O\n0.679228 0.792590 0.770495 O\n0.674082 0.292975 0.268975 O\n0.325809 0.707085 0.731030 O\n0.320801 0.207327 0.229528 O\n0.054504 0.018602 0.737968 O\n0.055485 0.518864 0.237937 O\n0.944656 0.481137 0.762192 O\n0.945359 0.981500 0.261917 O\n",
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"formula_full": "Li2 V2 P8 H8 O28",
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"spacegroup": 2
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{
"id": "mp-1110860",
"created_at": "2022-09-04T14:42:08.870788Z",
"structure_string": "K2 Na1 Y1 Cl6\n1.0\n0.000000 5.366141 5.366141\n5.366141 0.000000 5.366141\n5.366141 5.366141 0.000000\nK Na Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.754871 0.245129 0.245129 Cl\n0.245129 0.245129 0.754871 Cl\n0.245129 0.754871 0.754871 Cl\n0.245129 0.754871 0.245129 Cl\n0.754871 0.245129 0.754871 Cl\n0.754871 0.754871 0.245129 Cl\n",
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"formula_full": "K2 Na1 Y1 Cl6",
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{
"id": "mp-759448",
"created_at": "2022-09-04T14:42:08.877445Z",
"structure_string": "Na2 Fe4 O8\n1.0\n0.000000 4.204375 4.204375\n4.204375 0.000000 4.204375\n4.204375 4.204375 0.000000\nNa Fe O\n2 4 8\ndirect\n0.375000 0.375000 0.375000 Na\n0.625000 0.625000 0.625000 Na\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.228295 0.228295 0.228295 O\n0.228295 0.815115 0.228295 O\n0.815115 0.228295 0.228295 O\n0.228295 0.228295 0.815115 O\n0.771705 0.771705 0.184885 O\n0.184885 0.771705 0.771705 O\n0.771705 0.771705 0.771705 O\n0.771705 0.184885 0.771705 O\n",
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"formula_full": "Na2 Fe4 O8",
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{
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"structure_string": "Cr4 Ni1\n1.0\n0.000000 1.959530 10.048383\n1.448433 0.000000 10.048383\n1.448433 1.959530 0.000000\nCr Ni\n4 1\ndirect\n0.401081 0.401081 0.598919 Cr\n0.800746 0.800746 0.199254 Cr\n0.199254 0.199254 0.800746 Cr\n0.598919 0.598919 0.401081 Cr\n0.000000 0.000000 0.000000 Ni\n",
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{
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"structure_string": "Sr1 Nd3 Al1 Cu1 O8\n1.0\n2.665551 -6.399276 0.000000\n2.665551 6.399276 0.000000\n0.000000 0.000000 5.322141\nSr Nd Al Cu O\n1 3 1 1 8\ndirect\n0.144600 0.855400 0.500000 Sr\n0.637558 0.362442 0.000000 Nd\n0.361399 0.638601 0.000000 Nd\n0.861450 0.138550 0.500000 Nd\n0.497526 0.502474 0.500000 Al\n0.004387 0.995613 0.000000 Cu\n0.815140 0.184860 0.000000 O\n0.340533 0.659467 0.500000 O\n0.669253 0.330747 0.500000 O\n0.184476 0.815524 0.000000 O\n0.737813 0.745973 0.745489 O\n0.254027 0.262187 0.254511 O\n0.254027 0.262187 0.745489 O\n0.737813 0.745973 0.254511 O\n",
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{
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{
"id": "mp-1223694",
"created_at": "2022-09-04T14:42:08.888090Z",
"structure_string": "K4 Ba4 V12 Cd8 O44\n1.0\n7.109607 0.000000 0.000000\n0.000000 10.606993 0.000000\n0.000000 9.313686 15.510318\nK Ba V Cd O\n4 4 12 8 44\ndirect\n0.559996 0.523027 0.346940 K\n0.940004 0.523027 0.846940 K\n0.440004 0.476973 0.653060 K\n0.059996 0.476973 0.153060 K\n0.541962 0.721449 0.962384 Ba\n0.958038 0.721449 0.462384 Ba\n0.458038 0.278551 0.037616 Ba\n0.041962 0.278551 0.537616 Ba\n0.343034 0.843747 0.137369 V\n0.156966 0.843747 0.637369 V\n0.656966 0.156253 0.862631 V\n0.843034 0.156253 0.362631 V\n0.029401 0.677569 0.278043 V\n0.470599 0.677569 0.778043 V\n0.970599 0.322431 0.721957 V\n0.529401 0.322431 0.221957 V\n0.461168 0.764118 0.437363 V\n0.038832 0.764118 0.937363 V\n0.538832 0.235882 0.562637 V\n0.961168 0.235882 0.062637 V\n0.830634 0.887280 0.077101 Cd\n0.669366 0.887280 0.577101 Cd\n0.169366 0.112720 0.922899 Cd\n0.330634 0.112720 0.422899 Cd\n0.226168 0.028562 0.256620 Cd\n0.273832 0.028562 0.756620 Cd\n0.773832 0.971438 0.743380 Cd\n0.726168 0.971438 0.243380 Cd\n0.306816 0.920705 0.395618 O\n0.193184 0.920705 0.895618 O\n0.693184 0.079295 0.604382 O\n0.806816 0.079295 0.104382 O\n0.846844 0.685728 0.213914 O\n0.653156 0.685728 0.713914 O\n0.153156 0.314272 0.786086 O\n0.346844 0.314272 0.286086 O\n0.253176 0.669951 0.227928 O\n0.246824 0.669951 0.727928 O\n0.746824 0.330049 0.772072 O\n0.753176 0.330049 0.272072 O\n0.157827 0.931799 0.068460 O\n0.342173 0.931799 0.568460 O\n0.842173 0.068201 0.931540 O\n0.657827 0.068201 0.431540 O\n0.994412 0.536571 0.380248 O\n0.505588 0.536571 0.880248 O\n0.005588 0.463429 0.619752 O\n0.494412 0.463429 0.119752 O\n0.421242 0.951918 0.177256 O\n0.078758 0.951918 0.677256 O\n0.578758 0.048082 0.822744 O\n0.921242 0.048082 0.322744 O\n0.025895 0.840268 0.280653 O\n0.474105 0.840268 0.780653 O\n0.974105 0.159732 0.719347 O\n0.525895 0.159732 0.219347 O\n0.318355 0.615881 0.471586 O\n0.181645 0.615881 0.971586 O\n0.681645 0.384119 0.528414 O\n0.818355 0.384119 0.028414 O\n0.519662 0.818675 0.081414 O\n0.980338 0.818675 0.581414 O\n0.480338 0.181325 0.918586 O\n0.019662 0.181325 0.418586 O\n0.597497 0.736923 0.524158 O\n0.902503 0.736923 0.024158 O\n0.402503 0.263077 0.475842 O\n0.097497 0.263077 0.975842 O\n0.623321 0.774254 0.360890 O\n0.876679 0.774254 0.860890 O\n0.376679 0.225746 0.639110 O\n0.123321 0.225746 0.139110 O\n",
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{
"id": "mp-1173461",
"created_at": "2022-09-04T14:42:08.889425Z",
"structure_string": "Sm4 V4 Sb12\n1.0\n6.256508 0.000000 0.000000\n0.000000 9.011929 0.000000\n0.000000 0.000000 9.677231\nSm V Sb\n4 4 12\ndirect\n0.750000 0.970952 0.671550 Sm\n0.250000 0.529048 0.671550 Sm\n0.250000 0.029048 0.328450 Sm\n0.750000 0.470952 0.328450 Sm\n0.000000 0.750000 0.186276 V\n0.000000 0.250000 0.813724 V\n0.500000 0.250000 0.813724 V\n0.500000 0.750000 0.186276 V\n0.500000 0.750000 0.466404 Sb\n0.750000 0.503453 0.774505 Sb\n0.750000 0.785173 0.961138 Sb\n0.000000 0.750000 0.466404 Sb\n0.000000 0.250000 0.533596 Sb\n0.250000 0.214827 0.038862 Sb\n0.250000 0.496547 0.225495 Sb\n0.250000 0.714827 0.961138 Sb\n0.250000 0.996547 0.774505 Sb\n0.500000 0.250000 0.533596 Sb\n0.750000 0.003453 0.225495 Sb\n0.750000 0.285173 0.038862 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"V",
"Sb"
],
"chemical_system": "Sb-Sm-V",
"density": 6.897164829279933,
"density_atomic": 0.03665465379755514,
"volume": 545.6333078593692,
"volume_molar": 16.42940291636768,
"formula_full": "Sm4 V4 Sb12",
"formula_reduced": "SmVSb3",
"formula_anonymous": "ABC3",
"energy": -111.8589312,
"energy_per_atom": -5.59294656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.5549312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.5234256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.751000Z",
"spacegroup": 57
},
{
"id": "mp-1222284",
"created_at": "2022-09-04T14:42:08.893313Z",
"structure_string": "Lu1 Cu1 Ge1\n1.0\n-2.098444 -3.636521 0.000000\n-2.100379 3.637638 0.000000\n0.000000 0.000000 -3.615059\nLu Cu Ge\n1 1 1\ndirect\n0.999825 0.999921 0.000000 Lu\n0.333454 0.666782 0.500000 Cu\n0.666621 0.333297 0.500000 Ge\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Lu",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Lu",
"density": 9.358955227173212,
"density_atomic": 0.05434073825164982,
"volume": 55.207199911549196,
"volume_molar": 11.08218429442696,
"formula_full": "Lu1 Cu1 Ge1",
"formula_reduced": "LuCuGe",
"formula_anonymous": "ABC",
"energy": -15.07470975,
"energy_per_atom": -5.02490325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.07470975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.060000Z",
"spacegroup": 187
}
]
}