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{
"id": "mp-1225642",
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"structure_string": "Eu2 Al6 Si3 Au2\n1.0\n-2.203530 2.203530 13.197950\n2.203530 -2.203530 13.197950\n2.203530 2.203530 -13.197950\nEu Al Si Au\n2 6 3 2\ndirect\n0.151832 0.151832 0.000000 Eu\n0.851379 0.851379 0.000000 Eu\n0.053820 0.553820 0.500000 Al\n0.553820 0.053820 0.500000 Al\n0.944108 0.444108 0.500000 Al\n0.444108 0.944108 0.500000 Al\n0.251204 0.751204 0.500000 Al\n0.751204 0.251204 0.500000 Al\n0.393533 0.393533 0.000000 Si\n0.700670 0.700670 0.000000 Si\n0.301729 0.301729 0.000000 Si\n0.997081 0.997081 0.000000 Au\n0.605511 0.605511 0.000000 Au\n",
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{
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{
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"structure_string": "Ni2 P4 O14\n1.0\n6.376085 0.000000 0.000000\n-0.468673 -6.596167 0.000000\n-2.784309 0.127697 -6.394663\nNi P O\n2 4 14\ndirect\n0.095359 0.358746 0.203332 Ni\n0.904641 0.641254 0.796668 Ni\n0.335222 0.609830 0.645051 P\n0.664778 0.390170 0.354949 P\n0.213385 0.855357 0.249466 P\n0.786615 0.144643 0.750534 P\n0.411781 0.388364 0.205772 O\n0.582674 0.098137 0.813115 O\n0.417326 0.901863 0.186885 O\n0.904267 0.949845 0.770060 O\n0.306946 0.798839 0.492205 O\n0.215486 0.650937 0.790051 O\n0.060876 0.670215 0.126075 O\n0.588219 0.611636 0.794228 O\n0.693054 0.201161 0.507795 O\n0.242282 0.416455 0.512610 O\n0.095733 0.050155 0.229940 O\n0.939124 0.329785 0.873925 O\n0.784514 0.349063 0.209949 O\n0.757718 0.583545 0.487390 O\n",
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{
"id": "mp-1197204",
"created_at": "2022-09-04T14:45:01.847114Z",
"structure_string": "Mn4 C12 N4 Cl12\n1.0\n5.913027 0.000000 0.000000\n0.000000 8.566218 0.000000\n0.000000 0.000000 14.940366\nMn C N Cl\n4 12 4 12\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.362445 0.044458 0.373664 C\n0.137555 0.455542 0.873664 C\n0.862445 0.955542 0.626336 C\n0.637555 0.544458 0.126336 C\n0.637555 0.955542 0.626336 C\n0.862445 0.544458 0.126336 C\n0.137555 0.044458 0.373664 C\n0.362445 0.455542 0.873664 C\n0.250000 0.810324 0.259504 C\n0.250000 0.689676 0.759504 C\n0.750000 0.189676 0.740496 C\n0.750000 0.310324 0.240496 C\n0.250000 0.917376 0.311906 N\n0.250000 0.582624 0.811906 N\n0.750000 0.082624 0.688094 N\n0.750000 0.417376 0.188094 N\n0.750000 0.646657 0.408659 Cl\n0.750000 0.853343 0.908659 Cl\n0.250000 0.353343 0.591341 Cl\n0.250000 0.146657 0.091341 Cl\n0.750000 0.565951 0.619378 Cl\n0.750000 0.934049 0.119378 Cl\n0.250000 0.434049 0.380622 Cl\n0.250000 0.065951 0.880622 Cl\n0.750000 0.289041 0.473468 Cl\n0.750000 0.210959 0.973468 Cl\n0.250000 0.710959 0.526532 Cl\n0.250000 0.789041 0.026532 Cl\n",
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{
"id": "mp-1192626",
"created_at": "2022-09-04T14:45:00.777635Z",
"structure_string": "Th2 Al15 Ni10\n1.0\n-1.967835 5.570115 9.146400\n1.967835 -5.570115 9.146400\n1.967835 5.570115 -9.146400\nTh Al Ni\n2 15 10\ndirect\n0.271737 0.271737 0.000000 Th\n0.728263 0.728263 0.000000 Th\n0.600567 0.295437 0.305131 Al\n0.399433 0.704563 0.694869 Al\n0.009694 0.704563 0.305131 Al\n0.990306 0.295437 0.694869 Al\n0.500000 0.500000 0.000000 Al\n0.770300 0.896148 0.874152 Al\n0.229700 0.103852 0.125848 Al\n0.978004 0.103852 0.874152 Al\n0.021996 0.896148 0.125848 Al\n0.880212 0.500000 0.380212 Al\n0.119788 0.500000 0.619788 Al\n0.585815 0.413714 0.172102 Al\n0.414185 0.586287 0.827898 Al\n0.758388 0.586287 0.172102 Al\n0.241612 0.413714 0.827898 Al\n0.516724 0.835523 0.681201 Ni\n0.483276 0.164477 0.318799 Ni\n0.845678 0.164477 0.681201 Ni\n0.154322 0.835523 0.318799 Ni\n0.878591 0.378591 0.500000 Ni\n0.121409 0.621409 0.500000 Ni\n0.420233 0.920233 0.500000 Ni\n0.579767 0.079767 0.500000 Ni\n0.720840 0.000000 0.720840 Ni\n0.279160 0.000000 0.279160 Ni\n",
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"density": 6.02792527292246,
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{
"id": "mp-1047316",
"created_at": "2022-09-04T14:45:00.964052Z",
"structure_string": "Mn2 Zn4 W2 O12\n1.0\n2.634789 -2.694651 -3.757994\n5.355901 5.614843 -0.277361\n2.652919 -2.981104 4.001267\nMn Zn W O\n2 4 2 12\ndirect\n0.508563 0.993536 0.505524 Mn\n0.008672 0.493506 0.005482 Mn\n0.508223 0.281683 0.929374 Zn\n0.008099 0.781710 0.429340 Zn\n0.008311 0.249515 0.493008 Zn\n0.508377 0.749464 0.993095 Zn\n0.508176 0.494296 0.503384 W\n0.008211 0.994283 0.003395 W\n0.220074 0.403793 0.692849 O\n0.720023 0.903837 0.192912 O\n0.157214 0.044347 0.332449 O\n0.657185 0.544355 0.832438 O\n0.647932 0.255713 0.543863 O\n0.147934 0.755700 0.043831 O\n0.314998 0.055241 0.857937 O\n0.814997 0.555252 0.357949 O\n0.865551 0.220394 0.023527 O\n0.365458 0.720397 0.523549 O\n0.343868 0.413627 0.215278 O\n0.843890 0.913645 0.715280 O\n",
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"formula_full": "Mn2 Zn4 W2 O12",
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{
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"structure_string": "Li4 Co2 O6\n1.0\n-2.978278 0.000000 0.000000\n-0.120466 -4.999241 0.000000\n1.163528 2.106021 7.078353\nLi Co O\n4 2 6\ndirect\n0.336729 0.502083 0.165542 Li\n0.000000 0.500000 0.500000 Li\n0.663271 0.497917 0.834458 Li\n0.500000 0.000000 0.500000 Li\n0.155960 0.994218 0.821431 Co\n0.844040 0.005782 0.178569 Co\n0.773929 0.216935 0.001787 O\n0.439041 0.236146 0.320999 O\n0.095576 0.230312 0.688655 O\n0.904424 0.769688 0.311345 O\n0.560959 0.763854 0.679001 O\n0.226071 0.783065 0.998213 O\n",
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{
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{
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{
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"structure_string": "Mg14 Co1 Sb1\n1.0\n6.238643 -0.000000 -0.000000\n-3.119321 5.402823 -0.000000\n-0.000000 -0.000000 10.253162\nMg Co Sb\n14 1 1\ndirect\n0.162112 0.831055 0.125000 Mg\n0.167128 0.833564 0.625000 Mg\n0.668945 0.337888 0.125000 Mg\n0.666436 0.332872 0.625000 Mg\n0.668945 0.831055 0.125000 Mg\n0.666436 0.833564 0.625000 Mg\n0.328210 0.171790 0.357262 Mg\n0.328210 0.171790 0.892738 Mg\n0.328210 0.656422 0.357262 Mg\n0.328210 0.656422 0.892738 Mg\n0.843578 0.171790 0.357262 Mg\n0.843578 0.171790 0.892738 Mg\n0.833333 0.666667 0.375855 Mg\n0.833333 0.666667 0.874145 Mg\n0.166667 0.333333 0.125000 Co\n0.166667 0.333333 0.625000 Sb\n",
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{
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.223000Z",
"spacegroup": 46
},
{
"id": "mp-17719",
"created_at": "2022-09-04T14:45:01.014053Z",
"structure_string": "La6 Si2 Ag2 S14\n1.0\n5.246742 -9.087623 0.000000\n5.246742 9.087623 0.000000\n0.000000 0.000000 5.836847\nLa Si Ag S\n6 2 2 14\ndirect\n0.878571 0.640712 0.616766 La\n0.237859 0.878571 0.116766 La\n0.640712 0.762141 0.116766 La\n0.359288 0.237859 0.616766 La\n0.762141 0.121429 0.616766 La\n0.121429 0.359288 0.116766 La\n0.666667 0.333333 0.205223 Si\n0.333333 0.666667 0.705223 Si\n0.000000 0.000000 0.571277 Ag\n0.000000 0.000000 0.071277 Ag\n0.666667 0.333333 0.842683 S\n0.333333 0.666667 0.342683 S\n0.474585 0.881414 0.847982 S\n0.593171 0.474585 0.347982 S\n0.881414 0.406829 0.347982 S\n0.118586 0.593171 0.847982 S\n0.265222 0.177292 0.103225 S\n0.087930 0.265222 0.603225 S\n0.177292 0.912070 0.603225 S\n0.822708 0.087930 0.103225 S\n0.912070 0.734778 0.103225 S\n0.734778 0.822708 0.603225 S\n0.525415 0.118586 0.347982 S\n0.406829 0.525415 0.847982 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Si",
"Ag",
"S"
],
"chemical_system": "Ag-La-S-Si",
"density": 4.636835821241179,
"density_atomic": 0.04311842864967944,
"volume": 556.6065543573194,
"volume_molar": 13.966512576159868,
"formula_full": "La6 Si2 Ag2 S14",
"formula_reduced": "La3SiAgS7",
"formula_anonymous": "ABC3D7",
"energy": -149.62108611,
"energy_per_atom": -6.23421192125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.57908611,
"band_gap": 1.9663000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.764000Z",
"spacegroup": 173
}
]
}