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{
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{
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{
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{
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"structure_string": "K4 Co2 H24 C8 O28\n1.0\n0.000000 -6.877070 0.000000\n-8.544936 0.000000 1.821151\n0.039730 0.000000 -12.484957\nK Co H C O\n4 2 24 8 28\ndirect\n0.651336 0.562793 0.887097 K\n0.848664 0.062793 0.387097 K\n0.348664 0.437207 0.112903 K\n0.151336 0.937207 0.612903 K\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.580623 0.901662 0.840835 H\n0.919377 0.401662 0.340835 H\n0.419377 0.098338 0.159165 H\n0.080623 0.598338 0.659165 H\n0.513278 0.789076 0.731177 H\n0.986722 0.289076 0.231177 H\n0.486722 0.210924 0.268823 H\n0.013278 0.710924 0.768823 H\n0.988559 0.679097 0.264231 H\n0.511441 0.179097 0.764231 H\n0.011441 0.320903 0.735769 H\n0.488559 0.820903 0.235769 H\n0.915568 0.576322 0.150582 H\n0.584432 0.076322 0.650582 H\n0.084432 0.423678 0.849418 H\n0.415568 0.923678 0.349418 H\n0.285055 0.070171 0.875847 H\n0.214945 0.570171 0.375847 H\n0.714945 0.929829 0.124153 H\n0.785055 0.429829 0.624153 H\n0.101297 0.166178 0.849370 H\n0.398703 0.666178 0.349370 H\n0.898703 0.833822 0.150630 H\n0.601297 0.333822 0.650630 H\n0.315981 0.815013 0.043454 C\n0.184019 0.315013 0.543454 C\n0.684019 0.184987 0.956546 C\n0.815981 0.684987 0.456546 C\n0.183545 0.703288 0.959539 C\n0.316455 0.203288 0.459539 C\n0.816455 0.296712 0.040461 C\n0.683545 0.796712 0.540461 C\n0.262331 0.958462 0.068460 O\n0.237669 0.458462 0.568460 O\n0.737669 0.041538 0.931540 O\n0.762331 0.541538 0.431540 O\n0.028864 0.764139 0.928854 O\n0.471136 0.264139 0.428854 O\n0.971136 0.235861 0.071146 O\n0.528864 0.735861 0.571146 O\n0.463271 0.759334 0.081238 O\n0.036729 0.259334 0.581238 O\n0.536729 0.240666 0.918762 O\n0.963271 0.740666 0.418762 O\n0.234341 0.562908 0.928979 O\n0.265659 0.062908 0.428979 O\n0.765659 0.437092 0.071021 O\n0.734341 0.937092 0.571021 O\n0.492259 0.813978 0.810714 O\n0.007741 0.313978 0.310714 O\n0.507741 0.186022 0.189286 O\n0.992259 0.686022 0.689286 O\n0.002250 0.665537 0.184055 O\n0.497750 0.165537 0.684055 O\n0.997750 0.334463 0.815945 O\n0.502250 0.834463 0.315945 O\n0.145339 0.061084 0.860233 O\n0.354661 0.561084 0.360233 O\n0.854661 0.938916 0.139767 O\n0.645339 0.438916 0.639767 O\n",
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"formula_full": "K4 Co2 H24 C8 O28",
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{
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"structure_string": "Nb2 Cr1 Re1\n1.0\n-4.874559 5.486187 7.894512\n4.874559 -5.486187 7.894512\n4.874559 5.486187 -7.894512\nNb Cr Re\n2 1 1\ndirect\n0.000000 0.270227 0.270227 Nb\n0.000000 0.729773 0.729773 Nb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Re\n",
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{
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"structure_string": "Li2 Co4 Ni2 O12\n1.0\n0.619697 2.815447 -0.067182\n-2.943977 0.411808 11.398113\n6.492768 -0.023365 -0.154676\nLi Co Ni O\n2 4 2 12\ndirect\n0.328325 0.415246 0.331967 Li\n0.341585 0.917536 0.331942 Li\n0.647625 0.330894 0.673532 Co\n0.670131 0.827831 0.671985 Co\n0.001949 0.006883 0.991108 Co\n0.016164 0.502681 0.995276 Co\n0.340230 0.665785 0.333092 Ni\n0.315670 0.168224 0.334813 Ni\n0.772247 0.290428 0.369293 O\n0.802242 0.786368 0.367298 O\n0.869074 0.044853 0.301054 O\n0.877255 0.544839 0.299512 O\n0.159495 0.439984 0.687198 O\n0.178750 0.936083 0.681323 O\n0.507208 0.394139 0.982885 O\n0.559411 0.886889 0.977458 O\n0.146333 0.224498 0.647698 O\n0.171707 0.721645 0.646168 O\n0.448628 0.119899 0.023409 O\n0.512634 0.608627 0.019653 O\n",
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{
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{
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{
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"structure_string": "Li18 Sc6 F36\n1.0\n4.448265 -7.704621 0.000000\n4.448265 7.704621 0.000000\n0.000000 0.000000 9.649068\nLi Sc F\n18 6 36\ndirect\n0.340483 0.360812 0.963184 Li\n0.699463 0.000000 0.250000 Li\n0.699463 0.699463 0.750000 Li\n0.979671 0.639188 0.536816 Li\n0.659517 0.639188 0.036816 Li\n0.340483 0.979671 0.463184 Li\n0.639188 0.659517 0.463184 Li\n0.300537 0.300537 0.250000 Li\n0.000000 0.699463 0.250000 Li\n0.300537 0.000000 0.750000 Li\n0.020329 0.360812 0.463184 Li\n0.360812 0.020329 0.036816 Li\n0.020329 0.659517 0.963184 Li\n0.659517 0.020329 0.536816 Li\n0.979671 0.340483 0.036816 Li\n0.639188 0.979671 0.963184 Li\n0.000000 0.300537 0.750000 Li\n0.360812 0.340483 0.536816 Li\n0.666667 0.333333 0.263888 Sc\n0.666667 0.333333 0.763888 Sc\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.236112 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.736112 Sc\n0.882168 0.773159 0.892808 F\n0.783987 0.552551 0.144810 F\n0.447449 0.231436 0.144810 F\n0.117832 0.890991 0.607192 F\n0.783987 0.231436 0.644810 F\n0.882168 0.109009 0.392808 F\n0.552551 0.768564 0.855190 F\n0.773159 0.890991 0.107192 F\n0.571312 0.111926 0.381529 F\n0.890991 0.117832 0.892808 F\n0.109009 0.226841 0.607192 F\n0.768564 0.216013 0.144810 F\n0.540614 0.111926 0.881529 F\n0.216013 0.768564 0.355190 F\n0.888074 0.459386 0.381529 F\n0.109009 0.882168 0.107192 F\n0.773159 0.882168 0.607192 F\n0.447449 0.216013 0.644810 F\n0.226841 0.117832 0.392808 F\n0.428688 0.888074 0.618471 F\n0.226841 0.109009 0.892808 F\n0.117832 0.226841 0.107192 F\n0.459386 0.888074 0.118471 F\n0.888074 0.428688 0.881529 F\n0.768564 0.552551 0.644810 F\n0.231436 0.447449 0.355190 F\n0.111926 0.571312 0.118471 F\n0.231436 0.783987 0.855190 F\n0.216013 0.447449 0.855190 F\n0.111926 0.540614 0.618471 F\n0.890991 0.773159 0.392808 F\n0.571312 0.459386 0.881529 F\n0.540614 0.428688 0.381529 F\n0.459386 0.571312 0.618471 F\n0.428688 0.540614 0.118471 F\n0.552551 0.783987 0.355190 F\n",
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{
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"structure_string": "Mg12 Si10\n1.0\n5.030160 0.000000 0.000000\n-0.768000 -5.924648 0.000000\n-2.282017 0.117383 -13.818671\nMg Si\n12 10\ndirect\n0.172355 0.837142 0.009861 Mg\n0.750032 0.881481 0.487854 Mg\n0.166812 0.370202 0.361679 Mg\n0.927570 0.184198 0.653454 Mg\n0.070090 0.455270 0.829341 Mg\n0.743262 0.897070 0.144563 Mg\n0.183027 0.868949 0.363366 Mg\n0.250884 0.602821 0.575312 Mg\n0.624674 0.635522 0.923544 Mg\n0.729653 0.398985 0.150526 Mg\n0.163263 0.336962 0.034888 Mg\n0.597073 0.135099 0.920098 Mg\n0.332722 0.085280 0.552740 Si\n0.654992 0.396907 0.489532 Si\n0.284722 0.073986 0.194894 Si\n0.449571 0.922722 0.735103 Si\n0.805621 0.677012 0.674430 Si\n0.669942 0.615823 0.321890 Si\n0.271950 0.647182 0.194936 Si\n0.498085 0.365010 0.735545 Si\n0.007532 0.928460 0.818034 Si\n0.649600 0.187587 0.332001 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.308475862680589,
"density_atomic": 0.053421004689910574,
"volume": 411.82302968096474,
"volume_molar": 11.272982967947396,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -70.00668002,
"energy_per_atom": -3.1821218190909093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.71668002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.268000Z",
"spacegroup": 1
},
{
"id": "mp-1207901",
"created_at": "2022-09-04T14:39:27.440583Z",
"structure_string": "U8 Si6 Mo2\n1.0\n0.000000 0.000000 5.306665\n-5.328802 5.328802 2.653333\n-5.328802 -5.328802 2.653333\nU Si Mo\n8 6 2\ndirect\n0.096916 0.134443 0.671726 U\n0.903084 0.865557 0.328274 U\n0.768642 0.328274 0.134443 U\n0.403084 0.328274 0.865557 U\n0.231358 0.671726 0.865557 U\n0.596916 0.671726 0.134443 U\n0.731358 0.865557 0.671726 U\n0.268642 0.134443 0.328274 U\n0.146866 0.500000 0.206269 Si\n0.853134 0.500000 0.793731 Si\n0.353134 0.793731 0.500000 Si\n0.646866 0.206269 0.500000 Si\n0.250000 0.000000 0.000000 Si\n0.750000 0.000000 0.000000 Si\n0.250000 0.500000 0.500000 Mo\n0.750000 0.500000 0.500000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"Mo"
],
"chemical_system": "Mo-Si-U",
"density": 12.477696602774431,
"density_atomic": 0.05308956262074452,
"volume": 301.3775064281292,
"volume_molar": 11.343361035049993,
"formula_full": "U8 Si6 Mo2",
"formula_reduced": "U4Si3Mo",
"formula_anonymous": "AB3C4",
"energy": -149.16061793,
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"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -149.58661793,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.6352734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.071000Z",
"spacegroup": 140
},
{
"id": "mp-1112505",
"created_at": "2022-09-04T14:39:27.437475Z",
"structure_string": "Cs2 Al1 Tl1 Cl6\n1.0\n0.000000 5.457580 5.457580\n5.457580 0.000000 5.457580\n5.457580 5.457580 0.000000\nCs Al Tl Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.784130 0.215870 0.215870 Cl\n0.215870 0.215870 0.784130 Cl\n0.215870 0.784130 0.784130 Cl\n0.215870 0.784130 0.215870 Cl\n0.784130 0.215870 0.784130 Cl\n0.784130 0.784130 0.215870 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Al",
"Tl",
"Cl"
],
"chemical_system": "Al-Cl-Cs-Tl",
"density": 3.625869073798317,
"density_atomic": 0.030758820148870453,
"volume": 325.10999939531905,
"volume_molar": 19.578581788421268,
"formula_full": "Cs2 Al1 Tl1 Cl6",
"formula_reduced": "Cs2AlTlCl6",
"formula_anonymous": "ABC2D6",
"energy": -39.03858005,
"energy_per_atom": -3.903858005,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -35.35458005,
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"total_magnetization": 0.0001641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.023000Z",
"spacegroup": 225
}
]
}