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{
"id": "jvasp-86695",
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"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n6.368097 0.039047 1.932409\n2.754388 5.741736 1.932409\n-0.037039 -0.023470 9.834079\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.397295 0.397295 0.829109 Rb\n0.602705 0.602706 0.170891 Rb\n0.866074 0.866075 0.400908 Hg\n0.133926 0.133926 0.599092 Hg\n0.000000 0.000000 0.000000 Pd\n0.085111 0.085111 0.305976 Cl\n0.106719 0.623961 0.134386 Cl\n0.647880 0.647881 0.503489 Cl\n0.376039 0.893282 0.865614 Cl\n0.352119 0.352120 0.496511 Cl\n0.623961 0.106720 0.134386 Cl\n0.893281 0.376040 0.865614 Cl\n0.914889 0.914890 0.694024 Cl\n",
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{
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"structure_string": "B20 Pb8 Cl4 O36\n1.0\n6.605529 0.000000 0.000000\n0.000000 11.403927 0.000000\n0.000000 0.000000 11.428218\nB Pb Cl O\n20 8 4 36\ndirect\n0.811208 0.272647 0.959309 B\n0.201935 0.324628 0.272711 B\n0.979895 0.498653 0.742228 B\n0.852474 0.694710 0.816928 B\n0.479895 -0.001347 0.757772 B\n0.201935 0.675372 0.727289 B\n0.311208 0.772647 0.540692 B\n0.036632 0.721597 0.213025 B\n0.701935 0.175372 0.772712 B\n0.979895 0.501348 0.257772 B\n0.352473 0.194710 0.683072 B\n0.479895 0.001347 0.242228 B\n0.036632 0.278403 0.786975 B\n0.852474 0.305290 0.183072 B\n0.311208 0.227353 0.459308 B\n0.701935 0.824628 0.227289 B\n0.811208 0.727353 0.040692 B\n0.536632 0.221597 0.286975 B\n0.352473 0.805290 0.316928 B\n0.536632 0.778403 0.713025 B\n0.832454 0.739435 0.478775 Pb\n0.000603 0.956863 0.746736 Pb\n0.000603 0.043137 0.253265 Pb\n0.832454 0.260565 0.521225 Pb\n0.332454 0.239435 0.021225 Pb\n0.500603 0.543137 0.246736 Pb\n0.332454 0.760565 0.978775 Pb\n0.500603 0.456863 0.753265 Pb\n0.119345 0.000000 0.000000 Cl\n0.873423 0.000000 0.500000 Cl\n0.373423 0.500000 0.000000 Cl\n0.619345 0.500000 0.500000 Cl\n0.159532 0.548165 0.707999 O\n0.328171 0.933609 0.289195 O\n0.571925 0.777716 0.321080 O\n0.071924 0.722284 0.821080 O\n0.502896 0.792709 0.582930 O\n0.328171 0.066392 0.710805 O\n0.159461 0.258687 0.381380 O\n0.944576 0.381464 0.724961 O\n0.659461 0.241313 0.881380 O\n0.002896 0.292709 0.917071 O\n0.944576 0.618536 0.275039 O\n0.918231 0.821677 0.258220 O\n0.418231 0.678323 0.758220 O\n0.571925 0.222284 0.678920 O\n0.418231 0.321677 0.241780 O\n0.002896 0.707291 0.082930 O\n0.444576 0.118536 0.224961 O\n0.254222 0.266276 0.774586 O\n0.254222 0.733724 0.225414 O\n0.444576 0.881465 0.775039 O\n0.659532 0.951836 0.207999 O\n0.918231 0.178323 0.741780 O\n0.071924 0.277716 0.178920 O\n0.754222 0.766276 0.725414 O\n0.659532 0.048164 0.792001 O\n0.828171 0.566392 0.789196 O\n0.751855 0.718843 0.927634 O\n0.502896 0.207291 0.417070 O\n0.251855 0.218843 0.572367 O\n0.828171 0.433608 0.210805 O\n0.659461 0.758688 0.118620 O\n0.159461 0.741313 0.618620 O\n0.754222 0.233724 0.274586 O\n0.251855 0.781157 0.427634 O\n0.751855 0.281157 0.072367 O\n0.159532 0.451836 0.292001 O\n",
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{
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"structure_string": "La2 Co2 As2 O2\n1.0\n4.054101 -0.000000 0.000000\n0.000000 4.054101 -0.000000\n0.000000 -0.000000 8.442943\nLa Co As O\n2 2 2 2\ndirect\n0.750000 0.750000 0.853222 La\n0.250000 0.250000 0.146778 La\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.750000 0.750000 0.359904 As\n0.250000 0.250000 0.640095 As\n0.750000 0.250000 0.000000 O\n0.250000 0.750000 0.000000 O\n",
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{
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"structure_string": "P2 H16 I2 N8\n1.0\n8.489867 -0.006789 0.000004\n-0.006789 8.489861 -0.000006\n0.000007 -0.000006 4.630399\nP H I N\n2 16 2 8\ndirect\n0.750000 0.250000 0.498707 P\n0.250001 0.749999 0.501283 P\n0.167991 0.975958 0.261528 H\n0.832315 0.476079 0.258966 H\n0.667685 0.023921 0.258968 H\n0.332010 0.524042 0.261528 H\n0.167682 0.523923 0.741033 H\n0.332319 0.976075 0.741031 H\n0.667990 0.475958 0.738473 H\n0.832011 0.024041 0.738472 H\n0.476076 0.832319 0.741031 H\n0.023924 0.667680 0.741034 H\n0.524043 0.332010 0.738473 H\n0.024041 0.832009 0.261528 H\n0.523921 0.167684 0.258969 H\n0.976080 0.332315 0.258965 H\n0.475958 0.667990 0.261528 H\n0.975960 0.167989 0.738471 H\n0.250000 0.250000 0.000001 I\n0.750000 0.750000 -0.000001 I\n0.128749 0.628748 0.659693 N\n0.628923 0.371077 0.657066 N\n0.871079 0.128922 0.657064 N\n0.371251 0.871251 0.659691 N\n0.871253 0.371253 0.340301 N\n0.371079 0.628920 0.342936 N\n0.128920 0.871079 0.342939 N\n0.628747 0.128747 0.340302 N\n",
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{
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"updated_at": "2022-09-04T14:35:44.302773Z",
"structure_string": "Ca4 Al6 S1 O12\n1.0\n-4.538679 4.538679 4.538679\n4.538679 -4.538679 4.538679\n4.538679 4.538679 -4.538679\nCa Al S O\n4 6 1 12\ndirect\n0.647533 0.000000 0.000000 Ca\n0.352467 0.352467 0.352467 Ca\n0.000000 0.647533 0.000000 Ca\n0.000000 0.000000 0.647533 Ca\n0.250000 0.500000 0.750000 Al\n0.750000 0.500000 0.250000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.250000 0.750000 Al\n0.500000 0.750000 0.250000 Al\n0.000000 0.000000 0.000000 S\n0.568489 0.568489 0.290663 O\n0.000000 0.431512 0.722173 O\n0.000000 0.722173 0.431512 O\n0.431512 0.000000 0.722173 O\n0.722173 0.000000 0.431512 O\n0.568489 0.290663 0.568489 O\n0.277827 0.709338 0.277827 O\n0.431512 0.722173 0.000000 O\n0.722173 0.431512 0.000000 O\n0.277827 0.277827 0.709338 O\n0.709338 0.277827 0.277827 O\n0.290663 0.568489 0.568489 O\n",
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"structure_string": "Li2 Mo2 P4 O14\n1.0\n4.909189 -0.024322 0.000000\n-2.366438 6.705366 0.000000\n0.000000 0.000000 8.407415\nLi Mo P O\n2 2 4 14\ndirect\n0.817035 0.833272 0.142844 Li\n0.182964 0.166729 0.642844 Li\n0.213796 0.226858 0.998338 Mo\n0.786203 0.773142 0.498338 Mo\n0.590914 0.966407 0.821150 P\n0.409088 0.033595 0.321150 P\n0.197593 0.576461 0.711951 P\n0.802407 0.423540 0.211951 P\n0.241062 0.012129 0.164376 O\n0.391043 0.091085 0.816987 O\n0.374232 0.583192 0.560810 O\n0.131023 0.374922 0.795297 O\n0.868979 0.625079 0.295297 O\n0.625769 0.416809 0.060810 O\n0.790907 0.006624 0.966351 O\n0.072239 0.370497 0.180698 O\n0.927761 0.629505 0.680699 O\n0.605443 0.264451 0.341101 O\n0.209092 0.993376 0.466351 O\n0.758938 0.987871 0.664376 O\n0.394559 0.735549 0.841101 O\n0.608956 0.908915 0.316986 O\n",
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{
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"structure_string": "Ca4 Al6 S1 O12\n1.0\n7.394501 -0.000000 -2.614351\n-3.697251 6.403826 -2.614351\n-0.000000 -0.000000 7.843053\nCa Al S O\n4 6 1 12\ndirect\n0.352669 0.352669 0.352669 Ca\n0.647331 0.000000 0.000000 Ca\n0.000000 0.647331 0.000000 Ca\n0.000000 0.000000 0.647331 Ca\n0.750000 0.500000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.000000 0.000000 0.000000 S\n0.277857 0.708973 0.277857 O\n0.000000 0.722144 0.431116 O\n0.722143 0.431116 0.000000 O\n0.431116 0.722144 0.000000 O\n0.568884 0.568884 0.291027 O\n0.431116 0.000000 0.722143 O\n0.000000 0.431116 0.722143 O\n0.291027 0.568884 0.568884 O\n0.568884 0.291027 0.568884 O\n0.277857 0.277857 0.708973 O\n0.708973 0.277857 0.277857 O\n0.722143 0.000000 0.431116 O\n",
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"structure_string": "Li2 Fe4 O4 F6\n1.0\n-3.686487 -0.002032 0.001952\n1.840742 4.826377 0.098987\n-0.006012 -0.334184 -10.526995\nLi Fe O F\n2 4 4 6\ndirect\n0.858581 0.722256 0.952522 Li\n0.138066 0.281205 0.047645 Li\n0.863290 0.731697 0.534341 Fe\n0.828516 0.662119 0.242051 Fe\n0.168134 0.341363 0.758118 Fe\n0.133350 0.271801 0.465830 Fe\n0.967319 0.939730 0.374129 O\n0.311758 0.628633 0.561290 O\n0.684882 0.374856 0.438884 O\n0.029325 0.063760 0.626041 O\n0.962631 0.930362 0.117511 F\n0.299174 0.603439 0.913222 F\n0.735805 0.476694 0.737769 F\n0.260843 0.526785 0.262406 F\n0.697468 0.400020 0.086955 F\n0.034023 0.073104 0.882651 F\n",
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"id": "jvasp-86016",
"created_at": "2022-09-04T14:35:43.244365Z",
"updated_at": "2022-09-04T14:35:43.244390Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.350077 0.000000 -0.000000\n0.000000 6.730416 -0.000000\n0.000000 0.000000 6.730416\nFe W Cl O\n2 2 2 8\ndirect\n0.281944 0.250000 0.250000 Fe\n0.718056 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305135 0.750000 0.750000 Cl\n0.694865 0.250000 0.250000 Cl\n0.198499 0.250000 0.534623 O\n0.198499 0.965378 0.250000 O\n0.801501 0.034622 0.750000 O\n0.801501 0.465378 0.750000 O\n0.801501 0.750000 0.465378 O\n0.198499 0.534623 0.250000 O\n0.198499 0.250000 0.965378 O\n0.801501 0.750000 0.034622 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Fe",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-W",
"density": 4.647384713400483,
"density_atomic": 0.05776758159199219,
"volume": 242.3504604863136,
"volume_molar": 10.424775616424276,
"formula_full": "Fe2 W2 Cl2 O8",
"formula_reduced": "FeWClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 3.190234795357142,
"spacegroup": 129
}
]
}