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{
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{
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{
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"structure_string": "Ce1 Pr3\n1.0\n5.213929 0.000000 0.000000\n0.000000 5.213929 0.000000\n0.000000 0.000000 5.213929\nCe Pr\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n",
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{
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"structure_string": "Mg6 Bi6\n1.0\n5.538800 0.000000 0.000000\n0.000000 3.595387 0.000000\n0.000000 0.000000 16.898605\nMg Bi\n6 6\ndirect\n-0.000000 0.500000 0.165027 Mg\n0.500000 0.500000 0.390139 Mg\n0.500000 0.000000 0.225899 Mg\n-0.000000 0.000000 0.665027 Mg\n0.500000 -0.000000 0.890139 Mg\n0.500000 0.500000 0.725899 Mg\n-0.000000 0.000000 0.014310 Bi\n-0.000000 0.000000 0.310810 Bi\n0.500000 0.500000 0.060482 Bi\n-0.000000 0.500000 0.514310 Bi\n-0.000000 0.500000 0.810810 Bi\n0.500000 0.000000 0.560482 Bi\n",
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{
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{
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"structure_string": "Fe32 O48\n1.0\n8.639795 -0.342132 -0.131155\n-0.294536 10.931070 0.084360\n-0.175761 0.040599 10.373434\nFe O\n32 48\ndirect\n0.636972 0.931437 0.049516 Fe\n0.300622 0.928260 0.528641 Fe\n0.942643 0.759602 0.595005 Fe\n0.536794 0.176069 0.544655 Fe\n0.678006 0.383225 0.232541 Fe\n0.287540 0.425156 0.569575 Fe\n0.417335 0.193520 0.791810 Fe\n0.616648 0.596651 0.049378 Fe\n0.068027 0.048330 0.664294 Fe\n0.347859 0.426247 0.902265 Fe\n0.925837 0.081796 0.072849 Fe\n0.724159 0.993458 0.805239 Fe\n0.637997 0.538792 0.785618 Fe\n0.171499 0.191223 0.365534 Fe\n0.302003 0.477483 0.244202 Fe\n0.301510 0.967898 0.919290 Fe\n0.229822 0.206894 0.031446 Fe\n0.687311 0.472790 0.534432 Fe\n0.416021 0.682684 0.498797 Fe\n0.016793 0.437914 0.066951 Fe\n0.804863 0.797880 0.274359 Fe\n0.001290 0.507224 0.418795 Fe\n0.128282 0.703033 0.284409 Fe\n0.467328 0.094408 0.270075 Fe\n0.761103 0.291307 0.938069 Fe\n0.238716 0.664471 0.856176 Fe\n0.949347 0.755524 0.972566 Fe\n0.898648 0.261520 0.638687 Fe\n0.835660 0.068562 0.360887 Fe\n0.448780 0.786159 0.241977 Fe\n0.003147 0.511851 0.741767 Fe\n0.657322 0.883338 0.523386 Fe\n0.710095 0.298840 0.546281 O\n0.862819 0.368642 0.788484 O\n0.498594 0.537161 0.589782 O\n0.973530 0.265476 0.026866 O\n0.781306 0.475680 0.371453 O\n0.788651 0.972807 0.197187 O\n0.341951 0.086920 0.439282 O\n0.273144 0.040818 0.739514 O\n0.302332 0.657988 0.185447 O\n0.242432 0.494122 0.748673 O\n0.633228 0.217382 0.267080 O\n0.727416 0.114722 0.972533 O\n0.442275 0.597612 0.918652 O\n0.014304 0.153311 0.512538 O\n0.231976 0.271649 0.860694 O\n0.903264 0.112355 0.747050 O\n0.410749 0.130482 0.972611 O\n0.248060 0.395122 0.073820 O\n0.813202 0.583121 0.644132 O\n0.585525 0.107650 0.710275 O\n0.289414 0.815497 0.377306 O\n0.064507 0.502184 0.241032 O\n0.630646 0.044621 0.444824 O\n0.244850 0.572031 0.443292 O\n0.969937 0.755022 0.163268 O\n0.784446 0.863174 0.675828 O\n0.097298 0.898087 0.580896 O\n0.388199 0.278985 0.623176 O\n0.088356 0.682465 0.708310 O\n0.517366 0.914036 0.892849 O\n0.775814 0.430338 0.071697 O\n0.273772 0.352033 0.385889 O\n0.554071 0.364981 0.865657 O\n0.854043 0.896584 0.426240 O\n0.122634 0.047373 0.006326 O\n0.839747 0.906942 0.951702 O\n0.988785 0.150107 0.257776 O\n0.059112 0.567329 0.936297 O\n0.290498 0.174417 0.205964 O\n0.594652 0.746564 0.392242 O\n0.458986 0.948392 0.168549 O\n0.968592 0.683566 0.419326 O\n0.037311 0.408176 0.574272 O\n0.453568 0.827582 0.603152 O\n0.633843 0.755104 0.137550 O\n0.521004 0.493335 0.194427 O\n0.174106 0.810404 0.930315 O\n0.765754 0.645949 0.923239 O\n",
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{
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"structure_string": "Sc10 Pb6\n1.0\n4.284532 -7.421028 0.000000\n4.284532 7.421028 0.000000\n0.000000 0.000000 6.199394\nSc Pb\n10 6\ndirect\n0.333333 0.666667 0.000000 Sc\n0.666667 0.333333 0.500000 Sc\n0.666667 0.333333 0.000000 Sc\n0.333333 0.666667 0.500000 Sc\n0.235436 0.000000 0.250000 Sc\n0.235436 0.235436 0.750000 Sc\n0.000000 0.764564 0.750000 Sc\n0.000000 0.235436 0.250000 Sc\n0.764564 0.764564 0.250000 Sc\n0.764564 0.000000 0.750000 Sc\n0.606663 0.000000 0.250000 Pb\n0.606663 0.606663 0.750000 Pb\n0.000000 0.393337 0.750000 Pb\n0.000000 0.606663 0.250000 Pb\n0.393337 0.393337 0.250000 Pb\n0.393337 0.000000 0.750000 Pb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sc",
"Pb"
],
"chemical_system": "Pb-Sc",
"density": 7.130131908629709,
"density_atomic": 0.0405857230351586,
"volume": 394.22729973640037,
"volume_molar": 14.838076815295711,
"formula_full": "Sc10 Pb6",
"formula_reduced": "Sc5Pb3",
"formula_anonymous": "A3B5",
"energy": -93.10075978,
"energy_per_atom": -5.81879748625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.10075978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.044000Z",
"spacegroup": 193
},
{
"id": "mp-1191893",
"created_at": "2022-09-04T14:47:18.596917Z",
"structure_string": "Ce8 P16\n1.0\n-8.615157 0.000000 -0.014012\n-0.017838 0.000000 -8.533896\n4.316497 -6.790062 4.273954\nCe P\n8 16\ndirect\n0.244047 0.093052 0.915837 Ce\n0.328210 0.677215 0.084163 Ce\n0.725220 0.475053 0.084021 Ce\n0.641200 0.891032 0.915979 Ce\n0.882022 0.492950 0.552151 Ce\n0.329871 0.440799 0.447849 Ce\n0.707856 0.122421 0.616804 Ce\n0.091052 0.005617 0.383196 Ce\n0.119553 0.625977 0.251449 P\n0.868104 0.874527 0.748551 P\n0.006672 0.305509 0.058940 P\n0.947731 0.746569 0.941060 P\n0.264911 0.707066 0.744183 P\n0.520728 0.462884 0.255817 P\n0.929843 0.242004 0.232313 P\n0.697530 0.509691 0.767687 P\n0.061566 0.732342 0.491706 P\n0.569860 0.740636 0.508294 P\n0.343427 0.063799 0.261471 P\n0.081956 0.302328 0.738529 P\n0.711025 0.862771 0.250494 P\n0.460532 0.112277 0.749506 P\n0.597148 0.098347 0.255213 P\n0.341935 0.343134 0.744787 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"P"
],
"chemical_system": "Ce-P",
"density": 5.377051569496916,
"density_atomic": 0.048076012130442186,
"volume": 499.20945886447544,
"volume_molar": 12.526290125022086,
"formula_full": "Ce8 P16",
"formula_reduced": "CeP2",
"formula_anonymous": "AB2",
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"energy_per_atom": -6.59019949,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -158.16478776,
"band_gap": 0.0,
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"total_magnetization": 6.9053195,
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"updated_at": "2021-11-28T01:38:06.655000Z",
"spacegroup": 9
}
]
}