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{
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{
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"formula_full": "Ca2 W12 N2 Cl36",
"formula_reduced": "CaW6NCl18",
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},
{
"id": "mp-1095120",
"created_at": "2022-09-04T14:48:07.459086Z",
"structure_string": "Pr3 Pd3 Pb3\n1.0\n3.953935 -6.848417 0.000000\n3.953935 6.848417 0.000000\n0.000000 0.000000 4.155986\nPr Pd Pb\n3 3 3\ndirect\n0.410117 0.410117 0.500000 Pr\n0.589883 0.000000 0.500000 Pr\n0.000000 0.589883 0.500000 Pr\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.744256 0.744256 0.000000 Pb\n0.255744 0.000000 0.000000 Pb\n0.000000 0.255744 0.000000 Pb\n",
"nsites": 9,
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"density": 10.060205819707452,
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"formula_full": "Pr3 Pd3 Pb3",
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{
"id": "mp-779000",
"created_at": "2022-09-04T14:42:26.904794Z",
"structure_string": "Rb16 Sb4 O16\n1.0\n7.184326 0.000000 0.000000\n0.000000 11.531308 0.000000\n0.000000 4.261725 10.867622\nRb Sb O\n16 4 16\ndirect\n0.683230 0.917569 0.713981 Rb\n0.172942 0.875069 0.607152 Rb\n0.386796 0.655608 0.922983 Rb\n0.816770 0.917569 0.213981 Rb\n0.327058 0.875069 0.107152 Rb\n0.916523 0.565883 0.797594 Rb\n0.113204 0.655608 0.422983 Rb\n0.416523 0.434117 0.702406 Rb\n0.583477 0.565883 0.297594 Rb\n0.886796 0.344392 0.577017 Rb\n0.083477 0.434117 0.202406 Rb\n0.672942 0.124931 0.892848 Rb\n0.183230 0.082431 0.786019 Rb\n0.613204 0.344392 0.077017 Rb\n0.827058 0.124931 0.392848 Rb\n0.316770 0.082431 0.286019 Rb\n0.618135 0.742102 0.512312 Sb\n0.881865 0.742102 0.012312 Sb\n0.118135 0.257898 0.987688 Sb\n0.381865 0.257898 0.487688 Sb\n0.038188 0.815523 0.858029 O\n0.833381 0.855012 0.497972 O\n0.487643 0.708686 0.673308 O\n0.461812 0.815523 0.358029 O\n0.666619 0.855012 0.997972 O\n0.731751 0.583484 0.523920 O\n0.231751 0.416516 0.976080 O\n0.012357 0.708686 0.173308 O\n0.987643 0.291314 0.826692 O\n0.768249 0.583484 0.023920 O\n0.268249 0.416516 0.476080 O\n0.333381 0.144988 0.002028 O\n0.538188 0.184477 0.641971 O\n0.512357 0.291314 0.326692 O\n0.166619 0.144988 0.502028 O\n0.961812 0.184477 0.141971 O\n",
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"volume": 900.3246221590562,
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"formula_full": "Rb16 Sb4 O16",
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"spacegroup": 14
},
{
"id": "mp-1106056",
"created_at": "2022-09-04T14:45:41.064623Z",
"structure_string": "Ba1 Sb12 Os4\n1.0\n-4.736912 4.736912 4.736912\n4.736912 -4.736912 4.736912\n4.736912 4.736912 -4.736912\nBa Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.342037 0.182807 0.840770 Sb\n0.657963 0.817193 0.159230 Sb\n0.657963 0.498732 0.840770 Sb\n0.342037 0.501268 0.159230 Sb\n0.182807 0.840770 0.342037 Sb\n0.817193 0.159230 0.657963 Sb\n0.498732 0.840770 0.657963 Sb\n0.501268 0.159230 0.342037 Sb\n0.840770 0.342037 0.182807 Sb\n0.159230 0.657963 0.817193 Sb\n0.840770 0.657963 0.498732 Sb\n0.159230 0.342037 0.501268 Sb\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
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"density": 9.215070386261333,
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{
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"structure_string": "Y2 Mg1 Al1\n1.0\n0.000000 3.684479 3.684479\n3.684479 0.000000 3.684479\n3.684479 3.684479 0.000000\nY Mg Al\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
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{
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I\n0.347696 0.748663 0.750000 I\n0.503272 0.710763 0.250000 I\n0.996728 0.210763 0.250000 I\n0.496728 0.289237 0.750000 I\n0.003272 0.789237 0.750000 I\n0.348643 0.893530 0.250000 I\n0.151357 0.393530 0.250000 I\n0.651357 0.106470 0.750000 I\n0.848643 0.606470 0.750000 I\n0.958392 0.111972 0.030147 O\n0.541608 0.611972 0.469853 O\n0.041608 0.888028 0.530147 O\n0.458392 0.388028 0.969853 O\n0.041608 0.888028 0.969853 O\n0.458392 0.388028 0.530147 O\n0.958392 0.111972 0.469853 O\n0.541608 0.611972 0.030147 O\n0.783147 0.131798 0.093233 O\n0.716853 0.631798 0.406767 O\n0.216853 0.868202 0.593233 O\n0.283147 0.368202 0.906767 O\n0.216853 0.868202 0.906767 O\n0.283147 0.368202 0.593233 O\n0.783147 0.131798 0.406767 O\n0.716853 0.631798 0.093233 O\n0.794818 0.316384 0.077108 O\n0.705182 0.816384 0.422892 O\n0.205182 0.683616 0.577108 O\n0.294818 0.183616 0.922892 O\n0.205182 0.683616 0.922892 O\n0.294818 0.183616 0.577108 O\n0.794818 0.316384 0.422892 O\n0.705182 0.816384 0.077108 O\n0.722946 0.427929 0.053669 O\n0.777054 0.927929 0.446331 O\n0.277054 0.572071 0.553669 O\n0.222946 0.072071 0.946331 O\n0.277054 0.572071 0.946331 O\n0.222946 0.072071 0.553669 O\n0.722946 0.427929 0.446331 O\n0.777054 0.927929 0.053669 O\n0.494661 0.973534 0.085406 O\n0.005339 0.473534 0.414594 O\n0.505339 0.026466 0.585406 O\n0.994661 0.526466 0.914594 O\n0.505339 0.026466 0.914594 O\n0.994661 0.526466 0.585406 O\n0.494661 0.973534 0.414594 O\n0.005339 0.473534 0.085406 O\n0.338091 0.952691 0.008737 O\n0.161909 0.452691 0.491263 O\n0.661909 0.047309 0.508737 O\n0.838091 0.547309 0.991263 O\n0.661909 0.047309 0.991263 O\n0.838091 0.547309 0.508737 O\n0.338091 0.952691 0.491263 O\n0.161909 0.452691 0.008737 O\n0.856938 0.030911 0.190301 O\n0.643062 0.530911 0.309699 O\n0.143062 0.969089 0.690301 O\n0.356938 0.469089 0.809699 O\n0.143062 0.969089 0.809699 O\n0.356938 0.469089 0.690301 O\n0.856938 0.030911 0.309699 O\n0.643062 0.530911 0.190301 O\n0.832664 0.426638 0.190423 O\n0.667336 0.926638 0.309577 O\n0.167336 0.573362 0.690423 O\n0.332664 0.073362 0.809577 O\n0.167336 0.573362 0.809577 O\n0.332664 0.073362 0.690423 O\n0.832664 0.426638 0.309577 O\n0.667336 0.926638 0.190423 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Na",
"B",
"S",
"I",
"O"
],
"chemical_system": "B-I-Na-O-S",
"density": 2.9359159324514543,
"density_atomic": 0.03998167041936675,
"volume": 5002.29224797776,
"volume_molar": 15.062254019989448,
"formula_full": "Na8 B48 S32 I48 O64",
"formula_reduced": "NaB6S4(I3O4)2",
"formula_anonymous": "AB4C6D6E8",
"energy": -1060.01582938,
"energy_per_atom": -5.3000791469,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.85582938,
"band_gap": 1.1801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.329000Z",
"spacegroup": 62
}
]
}