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{
"id": "jvasp-47623",
"created_at": "2022-09-04T14:35:45.279117Z",
"updated_at": "2022-09-04T14:35:45.279146Z",
"structure_string": "Li4 Fe4 Co4 O16\n1.0\n5.688591 -0.000000 -0.000000\n0.000000 5.688591 0.000000\n0.000000 0.000000 8.095630\nLi Fe Co O\n4 4 4 16\ndirect\n0.000000 0.241660 0.000000 Li\n0.000000 0.758340 0.500000 Li\n0.241660 0.000000 0.250000 Li\n0.758340 0.000000 0.750000 Li\n0.252259 0.252259 0.625000 Fe\n0.252259 0.747740 0.875000 Fe\n0.747740 0.252259 0.375000 Fe\n0.747740 0.747740 0.125000 Fe\n0.756826 0.500000 0.750000 Co\n0.500000 0.756826 0.500000 Co\n0.500000 0.243173 0.000000 Co\n0.243173 0.500000 0.250000 Co\n0.731819 0.984776 0.494781 O\n0.731819 0.015223 0.005219 O\n0.735621 0.487158 0.983689 O\n0.735621 0.512841 0.516311 O\n0.512841 0.735621 0.733689 O\n0.512841 0.264379 0.766311 O\n0.487158 0.735621 0.266311 O\n0.015223 0.731819 0.244781 O\n0.264379 0.512841 0.483689 O\n0.264379 0.487158 0.016311 O\n0.268181 0.984776 0.505219 O\n0.268181 0.015223 0.994781 O\n0.984776 0.268181 0.744781 O\n0.015223 0.268181 0.255219 O\n0.487158 0.264379 0.233689 O\n0.984776 0.731819 0.755219 O\n",
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{
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"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n6.405474 0.455401 1.471731\n2.307677 5.992672 1.471731\n-0.071048 -0.052578 6.892854\nYb Mo Cl O\n2 2 2 8\ndirect\n0.279144 0.279144 0.861416 Yb\n0.720856 0.720855 0.138583 Yb\n0.353612 0.353611 0.278902 Mo\n0.646388 0.646388 0.721097 Mo\n-0.022924 -0.022924 0.868078 Cl\n0.022924 0.022924 0.131922 Cl\n0.504582 0.108939 0.146882 O\n0.485014 0.485014 0.752649 O\n0.108939 0.504582 0.146882 O\n0.514986 0.514986 0.247351 O\n0.495418 0.891060 0.853117 O\n0.891060 0.495418 0.853117 O\n0.274138 0.274137 0.533520 O\n0.725862 0.725862 0.466479 O\n",
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{
"id": "jvasp-107735",
"created_at": "2022-09-04T14:35:42.172582Z",
"updated_at": "2022-09-04T14:35:42.172602Z",
"structure_string": "Ti1 Cr1 Ag1 S4\n1.0\n3.474964 0.000000 0.000000\n0.000000 5.918774 0.176362\n-0.000000 0.028896 6.449928\nTi Cr Ag S\n1 1 1 4\ndirect\n0.499999 0.500000 0.500000 Ti\n-0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.327840 0.717884 S\n0.499999 0.828853 0.713511 S\n0.499999 0.171147 0.286489 S\n-0.000000 0.672161 0.282116 S\n",
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{
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"created_at": "2022-09-04T14:35:45.891264Z",
"updated_at": "2022-09-04T14:35:45.891291Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.445117 0.000000 0.000000\n0.000000 5.753711 0.000000\n0.000000 0.000000 9.457348\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245854 0.000000 0.129959 Re\n0.745854 0.500000 0.870041 Re\n0.710754 0.500000 0.324199 Pb\n0.210753 0.000000 0.675802 Pb\n0.666772 0.000000 0.460672 Cl\n0.166772 0.500000 0.539328 Cl\n0.639969 0.245323 0.778082 O\n0.139969 0.745323 0.221918 O\n0.628864 0.500000 0.047444 O\n0.637131 0.000000 0.127576 O\n0.639969 0.754676 0.778082 O\n0.139969 0.254676 0.221918 O\n0.128864 0.000000 0.952556 O\n0.137131 0.500000 0.872424 O\n",
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"density_atomic": 0.05787985374155625,
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{
"id": "jvasp-63423",
"created_at": "2022-09-04T14:35:44.314190Z",
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"structure_string": "Li4 Mg4 As4 O16\n1.0\n4.915941 0.000000 0.000000\n0.000000 5.986967 0.000000\n0.000000 0.000000 10.480361\nLi Mg As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.992674 0.750000 0.726331 Mg\n0.492674 0.250000 0.773669 Mg\n0.007326 0.250000 0.273669 Mg\n0.507326 0.750000 0.226331 Mg\n0.065553 0.750000 0.406794 As\n0.565553 0.250000 0.093206 As\n0.934447 0.250000 0.593206 As\n0.434447 0.750000 0.906794 As\n0.224218 0.970949 0.329571 O\n0.724218 0.029052 0.170429 O\n0.224218 0.529052 0.329571 O\n0.724218 0.470949 0.170429 O\n0.775781 0.029052 0.670429 O\n0.275781 0.970949 0.829571 O\n0.293211 0.750000 0.057012 O\n0.281429 0.250000 0.596295 O\n0.706789 0.250000 0.942987 O\n0.206789 0.750000 0.557012 O\n0.718571 0.750000 0.403705 O\n0.218571 0.250000 0.096295 O\n0.275781 0.529052 0.829571 O\n0.781429 0.750000 0.903705 O\n0.793211 0.250000 0.442987 O\n0.775781 0.470949 0.670429 O\n",
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],
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"formula_full": "Li4 Mg4 As4 O16",
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{
"id": "jvasp-91248",
"created_at": "2022-09-04T14:35:42.639753Z",
"updated_at": "2022-09-04T14:35:42.639786Z",
"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.140072 -0.000000 -0.000000\n-0.000000 6.140072 0.000000\n-0.000000 0.000000 8.450348\nLi Nb Zn O\n4 4 4 16\ndirect\n0.212550 0.000000 0.250000 Li\n0.000000 0.212550 0.000000 Li\n0.000000 0.787450 0.500000 Li\n0.787450 0.000000 0.750000 Li\n0.212412 0.500000 0.250000 Nb\n0.787588 0.500000 0.750000 Nb\n0.500000 0.787588 0.500000 Nb\n0.500000 0.212412 0.000000 Nb\n0.741445 0.258554 0.375000 Zn\n0.741445 0.741445 0.125000 Zn\n0.258554 0.741445 0.875000 Zn\n0.258554 0.258554 0.625000 Zn\n0.734828 0.481573 0.985192 O\n0.265171 0.518426 0.485192 O\n0.518426 0.734828 0.735192 O\n0.265171 0.481573 0.014808 O\n0.015222 0.260508 0.251167 O\n0.739491 0.984777 0.498833 O\n0.984777 0.739491 0.751167 O\n0.260508 0.984777 0.501167 O\n0.739491 0.015222 0.001167 O\n0.481573 0.265171 0.235192 O\n0.260508 0.015222 0.998833 O\n0.518426 0.265171 0.764808 O\n0.481573 0.734828 0.264808 O\n0.015222 0.739491 0.248833 O\n0.734828 0.518426 0.514808 O\n0.984777 0.260508 0.748833 O\n",
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{
"id": "jvasp-96798",
"created_at": "2022-09-04T14:35:44.208405Z",
"updated_at": "2022-09-04T14:35:44.208429Z",
"structure_string": "C4 I4 Cl4 F16\n1.0\n4.957540 -0.097571 0.000000\n-0.384681 4.943556 0.000000\n-0.000000 0.000000 19.804950\nC I Cl F\n4 4 4 16\ndirect\n0.288198 0.711803 0.423685 C\n0.788198 0.211803 0.076315 C\n0.711802 0.288198 0.576315 C\n0.211802 0.788199 0.923685 C\n0.646392 0.353609 0.687097 I\n0.853609 0.146392 0.187097 I\n0.353609 0.646392 0.312903 I\n0.146392 0.853609 0.812903 I\n0.829971 0.170029 0.853972 Cl\n0.329971 0.670030 0.646028 Cl\n0.670029 0.329971 0.353972 Cl\n0.170029 0.829972 0.146028 Cl\n0.802031 0.525991 0.548360 F\n0.071652 0.928349 0.301776 F\n0.571652 0.428349 0.198224 F\n0.525990 0.802031 0.451640 F\n0.928348 0.071652 0.698224 F\n0.974010 0.697970 0.951640 F\n0.474010 0.197970 0.548360 F\n0.891402 0.108599 0.566959 F\n0.302030 0.025990 0.951640 F\n0.197970 0.474010 0.451640 F\n0.108598 0.891403 0.433041 F\n0.608598 0.391402 0.066959 F\n0.428348 0.571652 0.801776 F\n0.391402 0.608599 0.933041 F\n0.025990 0.302031 0.048360 F\n0.697970 0.974011 0.048360 F\n",
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{
"id": "jvasp-85971",
"created_at": "2022-09-04T14:35:41.678335Z",
"updated_at": "2022-09-04T14:35:41.678353Z",
"structure_string": "Re2 Pb2 Cl2 O8\n1.0\n4.443643 0.000000 0.000000\n0.000000 5.754104 0.000000\n0.000000 0.000000 9.458390\nRe Pb Cl O\n2 2 2 8\ndirect\n0.245928 0.000000 0.130013 Re\n0.745928 0.500000 0.869987 Re\n0.710351 0.500000 0.324173 Pb\n0.210351 0.000000 0.675827 Pb\n0.666544 0.000000 0.460676 Cl\n0.166544 0.500000 0.539324 Cl\n0.640071 0.245313 0.778044 O\n0.140071 0.745312 0.221956 O\n0.629001 0.500000 0.047386 O\n0.637343 0.000000 0.127650 O\n0.640071 0.754687 0.778044 O\n0.140071 0.254687 0.221956 O\n0.129001 0.000000 0.952614 O\n0.137344 0.500000 0.872350 O\n",
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{
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"structure_string": "Li2 V2 Cu2 O8\n1.0\n5.067757 -0.093366 0.000000\n1.910724 4.694679 0.000000\n0.000000 -0.000000 6.310575\nLi V Cu O\n2 2 2 8\ndirect\n0.332143 0.332143 0.750001 Li\n0.667857 0.667857 0.250000 Li\n0.350623 0.350623 0.250000 V\n0.649377 0.649376 0.750001 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.233983 0.233983 0.025103 O\n0.233983 0.233983 0.474898 O\n0.241305 0.722244 0.250000 O\n0.277755 0.758695 0.750001 O\n0.722245 0.241305 0.250000 O\n0.758695 0.277755 0.750001 O\n0.766017 0.766017 0.974898 O\n0.766017 0.766017 0.525103 O\n",
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{
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.040844 0.000000 0.000000\n0.000000 6.631014 0.000000\n0.000000 0.000000 10.326990\nLi Fe Si O\n4 4 4 16\ndirect\n0.754779 0.496613 0.154305 Li\n0.254780 0.996613 0.345695 Li\n0.754779 0.003386 0.654305 Li\n0.254780 0.503386 0.845695 Li\n0.752602 0.995839 0.169371 Fe\n0.252602 0.495839 0.330629 Fe\n0.752602 0.504160 0.669371 Fe\n0.252602 0.004160 0.830629 Fe\n0.750715 0.760180 0.910320 Si\n0.250715 0.260180 0.589680 Si\n0.750715 0.739819 0.410320 Si\n0.250715 0.239819 0.089680 Si\n0.868714 0.554451 0.841336 O\n0.884558 0.954880 0.834686 O\n0.384558 0.454881 0.665314 O\n0.368714 0.054452 0.658664 O\n0.927417 0.267391 0.616293 O\n0.815360 0.737889 0.566070 O\n0.315360 0.262111 0.433930 O\n0.927417 0.232608 0.116293 O\n0.868714 0.945548 0.341336 O\n0.884558 0.545119 0.334686 O\n0.384558 0.045119 0.165314 O\n0.368714 0.445548 0.158664 O\n0.427417 0.767391 0.883707 O\n0.815360 0.762110 0.066070 O\n0.427417 0.732608 0.383707 O\n0.315360 0.237889 0.933930 O\n",
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{
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"updated_at": "2022-09-04T14:35:42.966739Z",
"structure_string": "Hg4 H4 Cl4 O16\n1.0\n4.726908 -0.000000 0.000000\n-0.000000 7.232356 0.000000\n0.000000 0.000000 11.391839\nHg H Cl O\n4 4 4 16\ndirect\n0.435811 0.000000 0.750000 Hg\n0.564189 0.000000 0.250000 Hg\n0.435811 0.500000 0.750000 Hg\n0.564189 0.500000 0.250000 Hg\n0.455497 0.750000 0.412721 H\n0.455497 0.250000 0.087279 H\n0.544504 0.250000 0.587279 H\n0.544504 0.750000 0.912721 H\n0.002370 0.750000 0.557079 Cl\n0.002370 0.250000 0.942921 Cl\n0.997631 0.250000 0.442921 Cl\n0.997631 0.750000 0.057079 Cl\n0.419978 0.250000 0.658989 O\n0.068930 0.582300 0.128598 O\n0.068930 0.417700 0.371402 O\n0.931070 0.082300 0.871402 O\n0.931070 0.917700 0.628598 O\n0.674055 0.750000 0.049029 O\n0.674055 0.250000 0.450971 O\n0.325945 0.750000 0.549029 O\n0.068930 0.082300 0.371402 O\n0.068930 0.917700 0.128598 O\n0.931070 0.582300 0.628598 O\n0.931070 0.417700 0.871402 O\n0.580022 0.750000 0.341011 O\n0.580022 0.250000 0.158989 O\n0.419978 0.750000 0.841012 O\n0.325945 0.250000 0.950971 O\n",
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{
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"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",
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"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
}
]
}