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{
"id": "mp-1049283",
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{
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{
"id": "mp-1226238",
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"structure_string": "Co14 Sb4 O24\n1.0\n3.037279 5.296431 0.000000\n-3.037279 5.296431 0.000000\n0.000000 0.062849 15.345639\nCo Sb O\n14 4 24\ndirect\n0.331913 0.331913 0.468826 Co\n0.992911 0.992911 0.141465 Co\n0.661159 0.661159 0.790820 Co\n0.338841 0.338841 0.209180 Co\n0.007089 0.007089 0.858535 Co\n0.668087 0.668087 0.531174 Co\n0.165633 0.165633 0.661665 Co\n0.834367 0.834367 0.338335 Co\n0.500000 0.000000 0.000000 Co\n0.166326 0.666132 0.662244 Co\n0.833674 0.333868 0.337756 Co\n0.000000 0.500000 0.000000 Co\n0.666132 0.166326 0.662244 Co\n0.333868 0.833674 0.337756 Co\n0.672172 0.672172 0.172357 Sb\n0.327828 0.327828 0.827643 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.997950 0.997950 0.263667 O\n0.659092 0.659092 0.930371 O\n0.331239 0.331239 0.597765 O\n0.152188 0.152188 0.419772 O\n0.814940 0.814940 0.083403 O\n0.482555 0.482555 0.755322 O\n0.154251 0.693976 0.420546 O\n0.808439 0.359073 0.081743 O\n0.491204 0.020147 0.756017 O\n0.693976 0.154251 0.420546 O\n0.359073 0.808439 0.081743 O\n0.020147 0.491204 0.756017 O\n0.668761 0.668761 0.402235 O\n0.340908 0.340908 0.069629 O\n0.002050 0.002050 0.736333 O\n0.517445 0.517445 0.244678 O\n0.185060 0.185060 0.916597 O\n0.847812 0.847812 0.580228 O\n0.508796 0.979853 0.243983 O\n0.191561 0.640927 0.918257 O\n0.845749 0.306024 0.579454 O\n0.979853 0.508796 0.243983 O\n0.640927 0.191561 0.918257 O\n0.306024 0.845749 0.579454 O\n",
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{
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"structure_string": "W12 O24\n1.0\n3.271107 5.598615 0.000000\n-3.271107 5.598615 0.000000\n0.000000 0.126744 15.031439\nW O\n12 24\ndirect\n0.659012 0.181633 0.169414 W\n0.660360 0.660360 0.170493 W\n0.993644 0.514934 0.490729 W\n0.181633 0.659012 0.169414 W\n0.990844 0.990844 0.489479 W\n0.166125 0.166125 0.661850 W\n0.165653 0.165653 0.274473 W\n0.334175 0.837487 0.835493 W\n0.514934 0.993644 0.490729 W\n0.330252 0.330252 0.843508 W\n0.837487 0.334175 0.835493 W\n0.833904 0.833904 0.957793 W\n0.355126 0.801974 0.106904 O\n0.498449 0.498449 0.242607 O\n0.350483 0.350483 0.105739 O\n0.801974 0.355126 0.106904 O\n0.681457 0.150182 0.433165 O\n0.507367 0.997519 0.240992 O\n0.838812 0.838812 0.563313 O\n0.993725 0.993725 0.239387 O\n0.834826 0.834826 0.094426 O\n0.684642 0.684642 0.429890 O\n0.150182 0.681457 0.433165 O\n0.997519 0.507367 0.240992 O\n0.027604 0.439688 0.756535 O\n0.895667 0.296494 0.563386 O\n0.301343 0.301343 0.568039 O\n0.150852 0.150852 0.905451 O\n0.162391 0.162391 0.410844 O\n0.027185 0.027185 0.753662 O\n0.439688 0.027604 0.756535 O\n0.296494 0.895667 0.563386 O\n0.160156 0.681553 0.910539 O\n0.673637 0.673637 0.904672 O\n0.505150 0.505150 0.781917 O\n0.681553 0.160156 0.910539 O\n",
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{
"id": "mp-1233562",
"created_at": "2022-09-04T14:45:13.218084Z",
"structure_string": "Mg1 Te4 Pb6 Br4 O12\n1.0\n-0.168793 -5.881646 -0.111921\n-8.450672 2.736049 2.163169\n-0.198979 -0.213510 -12.183186\nMg Te Pb Br O\n1 4 6 4 12\ndirect\n0.094064 0.616874 0.938718 Mg\n0.654351 0.224224 0.090001 Te\n0.460856 0.876200 0.932297 Te\n0.858043 0.736139 0.407241 Te\n0.082948 0.241267 0.577145 Te\n0.277076 0.532641 0.242604 Pb\n0.646800 0.433936 0.750095 Pb\n0.068854 0.061087 0.198957 Pb\n0.923409 0.899589 0.762545 Pb\n0.702369 0.323583 0.391346 Pb\n0.353959 0.658683 0.609494 Pb\n0.829167 0.646784 0.101311 Br\n0.152044 0.351578 0.896096 Br\n0.429169 0.898638 0.315169 Br\n0.506437 0.052914 0.661862 Br\n0.912629 0.292516 0.210284 O\n0.442374 0.266559 0.211512 O\n0.142365 0.756647 0.833766 O\n0.619797 0.676917 0.750009 O\n0.738845 0.028824 0.067025 O\n0.327541 0.048371 0.018073 O\n0.885344 0.800091 0.563715 O\n0.044365 0.206777 0.420134 O\n0.015054 0.573344 0.388974 O\n0.552914 0.585050 0.401145 O\n0.944897 0.412399 0.612934 O\n0.396829 0.384083 0.593979 O\n",
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"formula_full": "Mg1 Te4 Pb6 Br4 O12",
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{
"id": "mp-1184987",
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{
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"structure_string": "K12 P4 Se16\n1.0\n9.537797 0.000000 0.000000\n0.000000 9.868400 0.000000\n0.000000 0.000000 11.047164\nK P Se\n12 4 16\ndirect\n0.440631 0.302936 0.045863 K\n0.059369 0.802936 0.545863 K\n0.940631 0.197064 0.045863 K\n0.559369 0.697064 0.954137 K\n0.440631 0.302936 0.454137 K\n0.559369 0.697064 0.545863 K\n0.059369 0.802936 0.954137 K\n0.940631 0.197064 0.454137 K\n0.861483 0.417557 0.750000 K\n0.361483 0.082443 0.750000 K\n0.638517 0.917557 0.250000 K\n0.138517 0.582443 0.250000 K\n0.275657 0.522059 0.750000 P\n0.724343 0.477941 0.250000 P\n0.224343 0.022059 0.250000 P\n0.775657 0.977941 0.750000 P\n0.312408 0.745210 0.750000 Se\n0.812408 0.754790 0.750000 Se\n0.187592 0.245210 0.250000 Se\n0.687592 0.254790 0.250000 Se\n0.482357 0.412765 0.750000 Se\n0.982357 0.087235 0.750000 Se\n0.017643 0.912765 0.250000 Se\n0.517643 0.587235 0.250000 Se\n0.843286 0.532453 0.082738 Se\n0.343286 0.967547 0.417262 Se\n0.656714 0.032453 0.917262 Se\n0.156714 0.467547 0.582738 Se\n0.156714 0.467547 0.917262 Se\n0.656714 0.032453 0.582738 Se\n0.343286 0.967547 0.082738 Se\n0.843286 0.532453 0.417262 Se\n",
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{
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{
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"structure_string": "K4 Mn6 S8\n1.0\n6.027012 0.000000 0.000000\n0.000000 7.312837 0.000000\n0.000000 4.234237 10.310464\nK Mn S\n4 6 8\ndirect\n0.494496 0.500000 0.750000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.505504 0.500000 0.250000 K\n0.249962 0.001284 0.529134 Mn\n0.249962 0.998716 0.970866 Mn\n0.750038 0.998716 0.470866 Mn\n0.750038 0.001284 0.029134 Mn\n0.249400 0.000000 0.250000 Mn\n0.750600 0.000000 0.750000 Mn\n0.534634 0.791877 0.936881 S\n0.032557 0.792166 0.166964 S\n0.032557 0.207834 0.333036 S\n0.534634 0.208123 0.563119 S\n0.967443 0.792166 0.666964 S\n0.967443 0.207834 0.833036 S\n0.465366 0.791877 0.436881 S\n0.465366 0.208123 0.063119 S\n",
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"formula_full": "K4 Mn6 S8",
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"formula_anonymous": "A2B3C4",
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"energy_per_atom": -6.138631332777778,
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"formation_energy": null,
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"energy_uncorrected": -106.47136399,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.984000Z",
"spacegroup": 13
},
{
"id": "mp-975073",
"created_at": "2022-09-04T14:45:13.316081Z",
"structure_string": "Nd1 Au3\n1.0\n0.000000 3.532527 3.532527\n3.532527 0.000000 3.532527\n3.532527 3.532527 0.000000\nNd Au\n1 3\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Au"
],
"chemical_system": "Au-Nd",
"density": 13.846298639879283,
"density_atomic": 0.045370495864501634,
"volume": 88.16302144781369,
"volume_molar": 13.273253124640826,
"formula_full": "Nd1 Au3",
"formula_reduced": "NdAu3",
"formula_anonymous": "AB3",
"energy": -17.13259915,
"energy_per_atom": -4.2831497875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.13259915,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0014897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.516000Z",
"spacegroup": 225
},
{
"id": "mp-676317",
"created_at": "2022-09-04T14:45:13.325721Z",
"structure_string": "Rb8 Zn4 Cl12\n1.0\n9.518052 0.000000 0.000000\n0.000000 9.126499 0.000000\n0.000000 1.552244 11.657293\nRb Zn Cl\n8 4 12\ndirect\n0.470975 0.649022 0.541090 Rb\n0.095576 0.742089 0.817525 Rb\n0.529025 0.649022 0.041090 Rb\n0.904424 0.742089 0.317525 Rb\n0.470673 0.193436 0.227680 Rb\n0.529327 0.193436 0.727680 Rb\n0.868305 0.230820 0.960905 Rb\n0.131695 0.230820 0.460905 Rb\n0.731003 0.860128 0.809456 Zn\n0.268997 0.860128 0.309456 Zn\n0.029478 0.437408 0.176838 Zn\n0.970522 0.437408 0.676838 Zn\n0.897038 0.581412 0.040102 Cl\n0.225971 0.576175 0.197686 Cl\n0.102962 0.581412 0.540102 Cl\n0.774029 0.576175 0.697686 Cl\n0.552704 0.317515 0.973356 Cl\n0.872347 0.396437 0.326975 Cl\n0.447296 0.317515 0.473356 Cl\n0.127653 0.396437 0.826975 Cl\n0.412279 0.846298 0.768046 Cl\n0.587721 0.846298 0.268046 Cl\n0.895328 0.199360 0.664440 Cl\n0.104672 0.199360 0.164440 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Zn",
"Cl"
],
"chemical_system": "Cl-Rb-Zn",
"density": 2.2479039958066056,
"density_atomic": 0.023700703959442484,
"volume": 1012.6281498249875,
"volume_molar": 25.40912189910185,
"formula_full": "Rb8 Zn4 Cl12",
"formula_reduced": "Rb2ZnCl3",
"formula_anonymous": "AB2C3",
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"energy_per_atom": -3.1950897729166665,
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"total_magnetization": 3.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.654000Z",
"spacegroup": 7
}
]
}