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{
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{
"id": "mp-1184989",
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"structure_string": "La1 Dy1 Tl2\n1.0\n0.000000 3.896254 3.896254\n3.896254 0.000000 3.896254\n3.896254 3.896254 0.000000\nLa Dy Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
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"created_at": "2022-09-04T14:42:21.146217Z",
"structure_string": "Tl12 Bi8 I36\n1.0\n8.088850 0.000000 0.000000\n0.000000 14.803144 0.000000\n0.000000 13.659515 21.254134\nTl Bi I\n12 8 36\ndirect\n0.039492 0.019182 0.615190 Tl\n0.957250 0.324674 0.713959 Tl\n0.460508 0.019182 0.115190 Tl\n0.537704 0.652255 0.548133 Tl\n0.962296 0.652255 0.048133 Tl\n0.037704 0.347745 0.951867 Tl\n0.960508 0.980818 0.384810 Tl\n0.457250 0.675326 0.786041 Tl\n0.462296 0.347745 0.451867 Tl\n0.542750 0.324674 0.213959 Tl\n0.042750 0.675326 0.286041 Tl\n0.539492 0.980818 0.884810 Tl\n0.002542 0.827522 0.840117 Bi\n0.484923 0.673400 0.159445 Bi\n0.497458 0.827522 0.340117 Bi\n0.997458 0.172478 0.159883 Bi\n0.515077 0.326600 0.840555 Bi\n0.015077 0.673400 0.659445 Bi\n0.984923 0.326600 0.340555 Bi\n0.502542 0.172478 0.659883 Bi\n0.178227 0.476304 0.790516 I\n0.609655 0.097574 0.576044 I\n0.318314 0.618618 0.416839 I\n0.677562 0.848722 0.050958 I\n0.322438 0.151278 0.949042 I\n0.180643 0.807053 0.124090 I\n0.126925 0.228929 0.260152 I\n0.626925 0.771071 0.239848 I\n0.172871 0.936246 0.251656 I\n0.189280 0.268808 0.587089 I\n0.827129 0.063754 0.748344 I\n0.810720 0.731192 0.412911 I\n0.819357 0.192947 0.875910 I\n0.680643 0.192947 0.375910 I\n0.109655 0.902426 0.923956 I\n0.888487 0.427861 0.411068 I\n0.390345 0.902426 0.423956 I\n0.818313 0.381382 0.083161 I\n0.310720 0.268808 0.087089 I\n0.672871 0.063754 0.248344 I\n0.111513 0.572139 0.588932 I\n0.321773 0.476304 0.290516 I\n0.373075 0.228929 0.760152 I\n0.822438 0.848722 0.550958 I\n0.319357 0.807053 0.624090 I\n0.681686 0.381382 0.583161 I\n0.689280 0.731192 0.912911 I\n0.177562 0.151278 0.449042 I\n0.611513 0.427861 0.911068 I\n0.821773 0.523696 0.209484 I\n0.890345 0.097574 0.076044 I\n0.327129 0.936246 0.751656 I\n0.388487 0.572139 0.088932 I\n0.678227 0.523696 0.709484 I\n0.873075 0.771071 0.739848 I\n0.181686 0.618618 0.916839 I\n",
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{
"id": "mp-1222701",
"created_at": "2022-09-04T14:42:21.150644Z",
"structure_string": "La1 Tm1 S2\n1.0\n6.846892 -1.965790 0.000000\n6.846892 1.965790 0.000000\n6.282500 0.000000 3.357745\nLa Tm S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Tm\n0.240610 0.240610 0.240610 S\n0.759390 0.759390 0.759390 S\n",
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{
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"created_at": "2022-09-04T14:42:21.154605Z",
"structure_string": "K4 Mn12 O24\n1.0\n2.901565 6.656614 0.000000\n-2.901565 6.656614 0.000000\n0.000000 0.617900 15.842477\nK Mn O\n4 12 24\ndirect\n0.658493 0.321889 0.600576 K\n0.321889 0.658493 0.100576 K\n0.678111 0.341507 0.899424 K\n0.341507 0.678111 0.399424 K\n0.372345 0.127311 0.250281 Mn\n0.872689 0.627655 0.249719 Mn\n0.361910 0.112966 0.580811 Mn\n0.866972 0.619717 0.581392 Mn\n0.887034 0.638090 0.919189 Mn\n0.380283 0.133028 0.918608 Mn\n0.627655 0.872689 0.749719 Mn\n0.127311 0.372345 0.750281 Mn\n0.112966 0.361910 0.080811 Mn\n0.619717 0.866972 0.081392 Mn\n0.638090 0.887034 0.419189 Mn\n0.133028 0.380283 0.418608 Mn\n0.810522 0.560400 0.815886 O\n0.306494 0.061053 0.814747 O\n0.439600 0.189478 0.684114 O\n0.938947 0.693506 0.685253 O\n0.061053 0.306494 0.314747 O\n0.560400 0.810522 0.315886 O\n0.189478 0.439600 0.184114 O\n0.693506 0.938947 0.185253 O\n0.706192 0.964191 0.873029 O\n0.214796 0.458404 0.873662 O\n0.035809 0.293808 0.626971 O\n0.541596 0.785204 0.626338 O\n0.458404 0.214796 0.373662 O\n0.964191 0.706192 0.373029 O\n0.785204 0.541596 0.126338 O\n0.293808 0.035809 0.126971 O\n0.554266 0.799792 0.971699 O\n0.046425 0.305699 0.970480 O\n0.200208 0.445734 0.528301 O\n0.694301 0.953575 0.529520 O\n0.305699 0.046425 0.470480 O\n0.799792 0.554266 0.471699 O\n0.953575 0.694301 0.029520 O\n0.445734 0.200208 0.028301 O\n",
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{
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{
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"updated_at": "2021-11-28T01:35:37.581000Z",
"spacegroup": 14
},
{
"id": "mp-866812",
"created_at": "2022-09-04T14:42:21.190199Z",
"structure_string": "U2 Ta4 S12 Cl12 O2\n1.0\n6.986233 0.000000 0.000000\n0.204961 9.677052 0.000000\n1.534738 1.279748 12.715535\nU Ta S Cl O\n2 4 12 12 2\ndirect\n0.234591 0.406591 0.097478 U\n0.765409 0.593409 0.902522 U\n0.222698 0.053685 0.225110 Ta\n0.777302 0.946315 0.774890 Ta\n0.350797 0.302721 0.362803 Ta\n0.649203 0.697279 0.637197 Ta\n0.075874 0.131511 0.400704 S\n0.924126 0.868489 0.599296 S\n0.175036 0.124289 0.041432 S\n0.824964 0.875711 0.958568 S\n0.957001 0.191470 0.150291 S\n0.042999 0.808530 0.849709 S\n0.387629 0.536996 0.268241 S\n0.612371 0.463004 0.731759 S\n0.104619 0.471902 0.309290 S\n0.895381 0.528098 0.690710 S\n0.344022 0.036465 0.408306 S\n0.655978 0.963535 0.591694 S\n0.405200 0.655217 0.003578 Cl\n0.594800 0.344783 0.996422 Cl\n0.494924 0.064656 0.834409 Cl\n0.505076 0.935344 0.165591 Cl\n0.302436 0.344636 0.538217 Cl\n0.697564 0.655364 0.461783 Cl\n0.692661 0.296306 0.356540 Cl\n0.307339 0.703694 0.643460 Cl\n0.106462 0.427238 0.899835 Cl\n0.893538 0.572762 0.100165 Cl\n0.029937 0.858360 0.262066 Cl\n0.970063 0.141640 0.737934 Cl\n0.350615 0.240662 0.218105 O\n0.649385 0.759338 0.781895 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cl-O-S-Ta-U",
"density": 3.9445521137104644,
"density_atomic": 0.0372245280360356,
"volume": 859.6482397042633,
"volume_molar": 16.177883448704048,
"formula_full": "U2 Ta4 S12 Cl12 O2",
"formula_reduced": "UTa2S6Cl6O",
"formula_anonymous": "ABC2D6E6",
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"energy_uncorrected": -191.67103371,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.780000Z",
"spacegroup": 2
},
{
"id": "mp-769627",
"created_at": "2022-09-04T14:42:20.696490Z",
"structure_string": "V2 Cr1 Fe3 P6 O24\n1.0\n7.243537 -4.323716 0.000000\n7.243537 4.323716 0.000000\n4.662682 0.000000 7.030131\nV Cr Fe P O\n2 1 3 6 24\ndirect\n0.998680 0.998680 0.998680 V\n0.500408 0.500408 0.500408 V\n0.142243 0.142243 0.142243 Cr\n0.646943 0.646943 0.646943 Fe\n0.854059 0.854060 0.854059 Fe\n0.353109 0.353109 0.353109 Fe\n0.953192 0.250462 0.544127 P\n0.544127 0.953192 0.250462 P\n0.250462 0.544126 0.953192 P\n0.750211 0.453175 0.049087 P\n0.453175 0.049087 0.750211 P\n0.049087 0.750211 0.453175 P\n0.505231 0.106544 0.323797 O\n0.323797 0.505231 0.106544 O\n0.106544 0.323797 0.505231 O\n0.938227 0.095716 0.747842 O\n0.993644 0.179800 0.390202 O\n0.750554 0.405592 0.560442 O\n0.747842 0.938227 0.095716 O\n0.560442 0.750554 0.405592 O\n0.822390 0.607931 0.006669 O\n0.405592 0.560442 0.750554 O\n0.906036 0.250276 0.063245 O\n0.607931 0.006669 0.822390 O\n0.390202 0.993644 0.179800 O\n0.095716 0.747842 0.938227 O\n0.595546 0.438302 0.250551 O\n0.179800 0.390202 0.993644 O\n0.438302 0.250551 0.595546 O\n0.250276 0.063245 0.906036 O\n0.250551 0.595546 0.438302 O\n0.006669 0.822390 0.607931 O\n0.063245 0.906036 0.250276 O\n0.893545 0.679640 0.492596 O\n0.679640 0.492596 0.893545 O\n0.492596 0.893545 0.679640 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Cr",
"Fe",
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"O"
],
"chemical_system": "Cr-Fe-O-P-V",
"density": 3.3608073503358336,
"density_atomic": 0.08175253807603665,
"volume": 440.3533009154653,
"volume_molar": 7.3663043395654695,
"formula_full": "V2 Cr1 Fe3 P6 O24",
"formula_reduced": "V2CrFe3(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -291.53034993999995,
"energy_per_atom": -8.09806527611111,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -262.87534994,
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"total_magnetization": 19.998948,
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"updated_at": "2021-11-28T01:35:47.753000Z",
"spacegroup": 146
}
]
}