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{
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"results": [
{
"id": "mp-683942",
"created_at": "2022-09-04T14:45:59.246591Z",
"structure_string": "Ba4 U4 Se8 O32\n1.0\n9.017914 0.000000 0.000000\n0.000000 7.835189 0.000000\n0.000000 4.053110 13.218712\nBa U Se O\n4 4 8 32\ndirect\n0.931104 0.324807 0.185917 Ba\n0.568896 0.324807 0.685917 Ba\n0.068896 0.675193 0.814083 Ba\n0.431104 0.675193 0.314083 Ba\n0.090008 0.236275 0.711294 U\n0.909992 0.763725 0.288706 U\n0.409992 0.236275 0.211294 U\n0.590008 0.763725 0.788706 U\n0.209292 0.959093 0.116222 Se\n0.709292 0.040907 0.383778 Se\n0.083781 0.345228 0.443695 Se\n0.416219 0.345228 0.943695 Se\n0.583781 0.654772 0.056305 Se\n0.916219 0.654772 0.556305 Se\n0.290708 0.959093 0.616222 Se\n0.790708 0.040907 0.883778 Se\n0.519345 0.281052 0.057126 O\n0.052613 0.546656 0.016446 O\n0.447387 0.546656 0.516446 O\n0.105379 0.943629 0.635585 O\n0.187782 0.166792 0.141055 O\n0.394621 0.943629 0.135585 O\n0.148404 0.791557 0.226979 O\n0.687782 0.833208 0.358945 O\n0.980655 0.281052 0.557126 O\n0.102895 0.021404 0.819132 O\n0.711457 0.644719 0.714433 O\n0.648404 0.208443 0.273021 O\n0.351596 0.791557 0.726979 O\n0.602895 0.978596 0.680868 O\n0.605379 0.056371 0.864415 O\n0.552613 0.453344 0.483554 O\n0.947387 0.453344 0.983554 O\n0.894621 0.056371 0.364415 O\n0.949692 0.454195 0.354193 O\n0.449692 0.545805 0.145807 O\n0.480655 0.718948 0.942874 O\n0.397105 0.021404 0.319132 O\n0.897105 0.978596 0.180868 O\n0.019345 0.718948 0.442874 O\n0.211457 0.355281 0.785567 O\n0.788543 0.644719 0.214433 O\n0.288543 0.355281 0.285567 O\n0.812218 0.833208 0.858945 O\n0.550308 0.454195 0.854193 O\n0.312218 0.166792 0.641055 O\n0.050308 0.545805 0.645807 O\n0.851596 0.208443 0.773021 O\n",
"nsites": 48,
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"elements": [
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"U",
"Se",
"O"
],
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"density": 4.702663797935959,
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"volume": 933.9953345173404,
"volume_molar": 11.718023695097315,
"formula_full": "Ba4 U4 Se8 O32",
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"energy": -327.32895789,
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"spacegroup": 14
},
{
"id": "mp-1245188",
"created_at": "2022-09-04T14:45:59.259644Z",
"structure_string": "Ga50 N50\n1.0\n11.740337 -0.784177 -0.314302\n-0.783745 11.023232 -0.239666\n-0.315323 -0.252956 12.048794\nGa N\n50 50\ndirect\n0.080376 0.091106 0.457547 Ga\n0.065313 0.590613 0.296333 Ga\n0.752981 0.877565 0.077910 Ga\n0.072716 0.850005 0.790045 Ga\n0.193248 0.194405 0.199138 Ga\n0.463102 0.957139 0.792694 Ga\n0.524837 0.685274 0.675116 Ga\n0.965537 0.256910 0.303042 Ga\n0.290793 0.059375 0.513289 Ga\n0.545808 0.984516 0.255326 Ga\n0.130872 0.793191 0.475417 Ga\n0.296249 0.966588 0.066568 Ga\n0.484170 0.217933 0.178791 Ga\n0.750089 0.390569 0.169597 Ga\n0.101752 0.438829 0.476972 Ga\n0.576481 0.051389 0.996340 Ga\n0.071220 0.046263 0.676863 Ga\n0.338409 0.603639 0.867505 Ga\n0.926231 0.855260 0.600683 Ga\n0.164849 0.530842 0.126644 Ga\n0.773273 0.054016 0.457571 Ga\n0.539805 0.184691 0.776571 Ga\n0.933297 0.584551 0.470844 Ga\n0.825344 0.186491 0.984378 Ga\n0.409708 0.172197 0.373930 Ga\n0.301314 0.833416 0.884814 Ga\n0.868821 0.675679 0.070868 Ga\n0.308526 0.445756 0.274815 Ga\n0.534048 0.802303 0.104980 Ga\n0.754244 0.103797 0.240248 Ga\n0.891285 0.446084 0.669746 Ga\n0.938545 0.194212 0.580604 Ga\n0.503268 0.940376 0.539007 Ga\n0.714871 0.595939 0.634389 Ga\n0.233009 0.881306 0.253088 Ga\n0.160444 0.580997 0.728151 Ga\n0.552154 0.447454 0.767685 Ga\n0.703406 0.898490 0.685795 Ga\n0.865894 0.728103 0.818066 Ga\n0.954439 0.830046 0.322685 Ga\n0.740775 0.330762 0.447176 Ga\n0.985928 0.372107 0.074071 Ga\n0.001230 0.988060 0.149958 Ga\n0.687084 0.208187 0.624645 Ga\n0.598315 0.744349 0.906299 Ga\n0.292774 0.814755 0.614003 Ga\n0.318814 0.726245 0.105559 Ga\n0.429551 0.722784 0.392073 Ga\n0.619190 0.292921 0.954541 Ga\n0.763257 0.469775 0.912293 Ga\n0.576052 0.408845 0.397152 N\n0.307351 0.155319 0.854778 N\n0.341868 0.973206 0.364539 N\n0.663700 0.007057 0.573461 N\n0.957275 0.762475 0.473068 N\n0.797166 0.769758 0.669755 N\n0.849545 0.273393 0.676723 N\n0.440974 0.761347 0.560325 N\n0.923983 0.073828 0.265073 N\n0.407851 0.371904 0.004273 N\n0.605481 0.313580 0.111761 N\n0.493823 0.600959 0.821122 N\n0.302239 0.517979 0.509094 N\n0.798908 0.495998 0.530759 N\n0.221437 0.297322 0.661721 N\n0.832461 0.015855 0.770024 N\n0.077049 0.296005 0.194365 N\n0.657164 0.763527 0.392167 N\n0.376410 0.982770 0.626511 N\n0.773442 0.749697 0.951449 N\n0.011323 0.657850 0.962282 N\n0.075033 0.590044 0.944310 N\n0.289322 0.147211 0.944962 N\n0.110053 0.779971 0.315575 N\n0.624618 0.549245 0.213394 N\n0.199362 0.763481 0.745612 N\n0.042679 0.516548 0.614894 N\n0.457100 0.047123 0.114135 N\n0.535693 0.576141 0.202039 N\n0.042852 0.348349 0.865518 N\n0.727567 0.718174 0.355698 N\n0.031826 0.262307 0.456231 N\n0.950493 0.003248 0.359905 N\n0.343187 0.529118 0.597485 N\n0.169003 0.018935 0.166457 N\n0.896844 0.828100 0.161729 N\n0.377991 0.464715 0.007208 N\n0.126284 0.311067 0.859210 N\n0.990939 0.067550 0.994560 N\n0.838663 0.500636 0.070957 N\n0.804133 0.298176 0.290256 N\n0.508413 0.459151 0.434701 N\n0.450816 0.926739 0.379105 N\n0.312428 0.282880 0.649031 N\n0.885821 0.100852 0.813545 N\n0.741035 0.054742 0.073044 N\n0.579919 0.841316 0.771390 N\n0.060060 0.060576 0.930470 N\n0.344254 0.274254 0.239286 N\n0.823927 0.548564 0.782063 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.485100446632446,
"density_atomic": 0.06451690671695587,
"volume": 1549.98131635035,
"volume_molar": 9.334205662431897,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.34001997,
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"updated_at": "2021-11-28T01:37:18.212000Z",
"spacegroup": 1
},
{
"id": "mp-28391",
"created_at": "2022-09-04T14:45:59.313254Z",
"structure_string": "Si4 Cl16\n1.0\n6.855950 0.000000 0.000000\n0.000000 10.399118 0.000000\n0.000000 2.339325 10.222410\nSi Cl\n4 16\ndirect\n0.928323 0.249681 0.643089 Si\n0.428323 0.750319 0.856911 Si\n0.071677 0.750319 0.356911 Si\n0.571677 0.249681 0.143089 Si\n0.069059 0.402109 0.695921 Cl\n0.569059 0.597891 0.804079 Cl\n0.930941 0.597891 0.304079 Cl\n0.430941 0.402109 0.195921 Cl\n0.930851 0.089858 0.795673 Cl\n0.430851 0.910142 0.704327 Cl\n0.069149 0.910142 0.204327 Cl\n0.569149 0.089858 0.295673 Cl\n0.066039 0.204227 0.487043 Cl\n0.566039 0.795773 0.012957 Cl\n0.933961 0.795773 0.512957 Cl\n0.433961 0.204227 0.987043 Cl\n0.647832 0.302865 0.593974 Cl\n0.147832 0.697135 0.906026 Cl\n0.352168 0.697135 0.406026 Cl\n0.852168 0.302865 0.093974 Cl\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Si",
"Cl"
],
"chemical_system": "Cl-Si",
"density": 1.5483838528167433,
"density_atomic": 0.027441797305422178,
"volume": 728.8152367501175,
"volume_molar": 21.945139718709665,
"formula_full": "Si4 Cl16",
"formula_reduced": "SiCl4",
"formula_anonymous": "AB4",
"energy": -86.11840657,
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"spacegroup": 14
},
{
"id": "mp-29573",
"created_at": "2022-09-04T14:45:59.315647Z",
"structure_string": "Sb16 S20 Cl8\n1.0\n9.565204 0.000000 0.000000\n0.000000 11.207186 0.000000\n0.000000 0.000000 12.059580\nSb S Cl\n16 20 8\ndirect\n0.750000 0.955311 0.995471 Sb\n0.250000 0.044689 0.004529 Sb\n0.750000 0.455311 0.504529 Sb\n0.250000 0.544689 0.495471 Sb\n0.250000 0.939980 0.454991 Sb\n0.750000 0.060020 0.545009 Sb\n0.250000 0.439980 0.045009 Sb\n0.750000 0.560020 0.954991 Sb\n0.531552 0.221545 0.157696 Sb\n0.031552 0.778455 0.842304 Sb\n0.968448 0.721545 0.342304 Sb\n0.468448 0.278455 0.657696 Sb\n0.468448 0.778455 0.842304 Sb\n0.968448 0.221545 0.157696 Sb\n0.031552 0.278455 0.657696 Sb\n0.531552 0.721545 0.342304 Sb\n0.941958 0.984394 0.856043 S\n0.553642 0.189004 0.482578 S\n0.446358 0.310996 0.982578 S\n0.946358 0.689004 0.017422 S\n0.441958 0.015606 0.143957 S\n0.053642 0.810996 0.517422 S\n0.058042 0.515606 0.356043 S\n0.558042 0.484394 0.643957 S\n0.250000 0.821520 0.969579 S\n0.750000 0.178480 0.030421 S\n0.250000 0.321520 0.530421 S\n0.750000 0.678480 0.469579 S\n0.946358 0.189004 0.482578 S\n0.446358 0.810996 0.517422 S\n0.553642 0.689004 0.017422 S\n0.053642 0.310996 0.982578 S\n0.441958 0.515606 0.356043 S\n0.941958 0.484394 0.643957 S\n0.058042 0.015606 0.143957 S\n0.558042 0.984394 0.856043 S\n0.750000 0.984227 0.345749 Cl\n0.250000 0.015773 0.654251 Cl\n0.250000 0.785790 0.271122 Cl\n0.250000 0.515773 0.845749 Cl\n0.750000 0.714210 0.771122 Cl\n0.250000 0.285790 0.228878 Cl\n0.750000 0.214210 0.728878 Cl\n0.750000 0.484227 0.154251 Cl\n",
"nsites": 44,
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"volume": 1292.7751619041353,
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"formula_full": "Sb16 S20 Cl8",
"formula_reduced": "Sb4S5Cl2",
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"energy": -195.86718763,
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{
"id": "mp-1009007",
"created_at": "2022-09-04T14:45:59.292788Z",
"structure_string": "Lu1 Sb1\n1.0\n3.741029 0.000000 0.000000\n0.000000 3.741029 0.000000\n0.000000 0.000000 3.741029\nLu Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Sb\n",
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{
"id": "mp-1018757",
"created_at": "2022-09-04T14:45:59.312809Z",
"structure_string": "La2 Zn2 Ga2\n1.0\n2.272446 -3.935991 0.000000\n2.272446 3.935991 0.000000\n0.000000 0.000000 7.897829\nLa Zn Ga\n2 2 2\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n",
"nsites": 6,
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"volume": 141.2815303951275,
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"formula_full": "La2 Zn2 Ga2",
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{
"id": "mp-1213024",
"created_at": "2022-09-04T14:45:59.315515Z",
"structure_string": "Er4 Ge6 Pt18\n1.0\n3.918022 6.757041 0.000000\n-3.918022 6.757041 0.000000\n0.000000 4.536102 9.010340\nEr Ge Pt\n4 6 18\ndirect\n0.415672 0.244351 0.250690 Er\n0.584328 0.755649 0.749310 Er\n0.755649 0.584328 0.249310 Er\n0.244351 0.415672 0.750690 Er\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.639185 0.181750 0.497826 Ge\n0.360815 0.818250 0.502174 Ge\n0.818250 0.360815 0.002174 Ge\n0.181750 0.639185 0.997826 Ge\n0.296575 0.916173 0.256638 Pt\n0.703425 0.083827 0.743362 Pt\n0.083827 0.703425 0.243362 Pt\n0.916173 0.296575 0.756638 Pt\n0.478037 0.639498 0.077959 Pt\n0.521963 0.360502 0.922041 Pt\n0.360502 0.521963 0.422041 Pt\n0.639498 0.478037 0.577959 Pt\n0.865361 0.134639 0.250000 Pt\n0.134639 0.865361 0.750000 Pt\n0.800287 0.979353 0.072056 Pt\n0.199713 0.020647 0.927944 Pt\n0.020647 0.199713 0.427944 Pt\n0.979353 0.800287 0.572056 Pt\n0.693071 0.860047 0.421243 Pt\n0.306929 0.139953 0.578757 Pt\n0.139953 0.306929 0.078757 Pt\n0.860047 0.693071 0.921243 Pt\n",
"nsites": 28,
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"formula_full": "Er4 Ge6 Pt18",
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"spacegroup": 15
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{
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]
}