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{
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{
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"structure_string": "Mg1 Ag6 Mo10 O33\n1.0\n7.552814 0.076041 -1.771553\n2.051107 -8.334272 -1.503963\n0.063737 -0.562969 -11.677373\nMg Ag Mo O\n1 6 10 33\ndirect\n0.859231 0.609207 0.307823 Mg\n0.348425 0.997826 0.249201 Ag\n0.659572 0.003870 0.748092 Ag\n0.240971 0.356045 0.203587 Ag\n0.801939 0.563508 0.812161 Ag\n0.448105 0.645847 0.290598 Ag\n0.496414 0.422367 0.744830 Ag\n0.451931 0.232030 0.474658 Mo\n0.558292 0.792265 0.532644 Mo\n0.951180 0.227203 0.482782 Mo\n0.059833 0.776556 0.527008 Mo\n0.842785 0.815042 0.041407 Mo\n0.137370 0.188093 0.950116 Mo\n0.701299 0.192404 0.009195 Mo\n0.307960 0.779274 0.980689 Mo\n0.817089 0.017651 0.321876 Mo\n0.192120 0.998211 0.678530 Mo\n0.955414 0.012227 0.997380 O\n0.097898 0.692393 0.027340 O\n0.887526 0.321288 0.955000 O\n0.635697 0.986210 0.090720 O\n0.331483 0.994379 0.916223 O\n0.505438 0.320134 0.075354 O\n0.491629 0.639156 0.920629 O\n0.770235 0.651864 0.149414 O\n0.251235 0.339072 0.872997 O\n0.167604 0.169916 0.097403 O\n0.792471 0.800163 0.905887 O\n0.346611 0.774893 0.124818 O\n0.656184 0.193235 0.867224 O\n0.791021 0.167985 0.196170 O\n0.213825 0.829087 0.793589 O\n0.895181 0.839390 0.251946 O\n0.114100 0.156361 0.762530 O\n0.425607 0.370819 0.342283 O\n0.590271 0.656736 0.666242 O\n0.988808 0.385599 0.339772 O\n0.023389 0.637317 0.657637 O\n0.035481 0.021516 0.373700 O\n0.975751 0.998091 0.620451 O\n0.556358 0.010075 0.382855 O\n0.454965 0.002168 0.623841 O\n0.153148 0.660762 0.413121 O\n0.834842 0.337245 0.593673 O\n0.622705 0.663452 0.411556 O\n0.419844 0.349842 0.583522 O\n0.719077 0.181953 0.447476 O\n0.286136 0.829072 0.542051 O\n0.814631 0.838876 0.496649 O\n0.212589 0.176322 0.506457 O\n",
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{
"id": "mp-1218631",
"created_at": "2022-09-04T14:44:57.623090Z",
"structure_string": "Sr6 La2 Ta4 Fe4 O24\n1.0\n0.001935 5.694649 -0.013520\n-5.689579 -0.022862 8.084007\n5.696782 -0.016932 8.094677\nSr La Ta Fe O\n6 2 4 4 24\ndirect\n0.524771 0.123384 0.627606 Sr\n0.524547 0.623053 0.127835 Sr\n0.023904 0.877047 0.874345 Sr\n0.024337 0.377312 0.374039 Sr\n0.474448 0.875244 0.372726 Sr\n0.474568 0.375655 0.872657 Sr\n0.957403 0.118498 0.123715 La\n0.957190 0.618337 0.623972 La\n0.496072 0.752123 0.749870 Ta\n0.496237 0.251987 0.249842 Ta\n0.002299 0.247202 0.749231 Ta\n0.001960 0.747285 0.249158 Ta\n0.998134 0.498452 0.999912 Fe\n0.497582 0.499894 0.500014 Fe\n0.998154 0.998478 0.499909 Fe\n0.497435 0.000021 0.999883 Fe\n0.525677 0.660418 0.600015 O\n0.525831 0.160567 0.099930 O\n0.995681 0.154949 0.597578 O\n0.994680 0.654819 0.097619 O\n0.484655 0.337480 0.401147 O\n0.484391 0.837190 0.901320 O\n0.005221 0.837088 0.412126 O\n0.006179 0.337172 0.912123 O\n0.726934 0.098774 0.367418 O\n0.726995 0.598793 0.867340 O\n0.801858 0.095013 0.877865 O\n0.800141 0.594841 0.377968 O\n0.279523 0.901446 0.625691 O\n0.279518 0.401411 0.125704 O\n0.197172 0.914645 0.129561 O\n0.198941 0.414908 0.629487 O\n0.219708 0.121547 0.336431 O\n0.219619 0.621511 0.836347 O\n0.287799 0.139707 0.834845 O\n0.286090 0.639792 0.334384 O\n0.775688 0.876296 0.655716 O\n0.775761 0.376287 0.155725 O\n0.725574 0.870761 0.164208 O\n0.727325 0.370616 0.664732 O\n",
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{
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"structure_string": "Sm10 Co38\n1.0\n4.990224 0.000000 0.000000\n-2.495112 4.321660 0.000000\n0.000000 0.000000 31.911024\nSm Co\n10 38\ndirect\n0.333333 0.666667 0.979345 Sm\n0.666667 0.333333 0.020655 Sm\n0.666667 0.333333 0.479345 Sm\n0.333333 0.666667 0.520655 Sm\n0.333333 0.666667 0.869429 Sm\n0.666667 0.333333 0.130571 Sm\n0.666667 0.333333 0.369429 Sm\n0.333333 0.666667 0.630571 Sm\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.165672 0.834328 0.434235 Co\n0.165672 0.331344 0.434235 Co\n0.668656 0.834328 0.434235 Co\n0.834328 0.165672 0.565765 Co\n0.834328 0.668656 0.565765 Co\n0.331344 0.165672 0.565765 Co\n0.834328 0.165672 0.934235 Co\n0.834328 0.668656 0.934235 Co\n0.331344 0.165672 0.934235 Co\n0.165672 0.834328 0.065765 Co\n0.165672 0.331344 0.065765 Co\n0.668656 0.834328 0.065765 Co\n0.166469 0.833531 0.311586 Co\n0.166469 0.332937 0.311586 Co\n0.667063 0.833531 0.311586 Co\n0.833531 0.166469 0.688414 Co\n0.833531 0.667063 0.688414 Co\n0.332937 0.166469 0.688414 Co\n0.833531 0.166469 0.811586 Co\n0.833531 0.667063 0.811586 Co\n0.332937 0.166469 0.811586 Co\n0.166469 0.833531 0.188414 Co\n0.166469 0.332937 0.188414 Co\n0.667063 0.833531 0.188414 Co\n0.333333 0.666667 0.373697 Co\n0.666667 0.333333 0.626303 Co\n0.666667 0.333333 0.873697 Co\n0.333333 0.666667 0.126303 Co\n0.000000 0.000000 0.373528 Co\n0.000000 0.000000 0.626472 Co\n0.000000 0.000000 0.873528 Co\n0.000000 0.000000 0.126472 Co\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
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{
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"structure_string": "Cr12 B4 O24\n1.0\n4.479886 0.000000 0.000000\n0.000000 8.576878 0.000000\n0.000000 0.000000 10.100557\nCr B O\n12 4 24\ndirect\n0.473938 0.750000 0.906850 Cr\n0.973938 0.250000 0.593150 Cr\n0.526062 0.250000 0.093150 Cr\n0.026062 0.750000 0.406850 Cr\n0.502503 0.430737 0.369779 Cr\n0.002503 0.569263 0.130221 Cr\n0.497497 0.930737 0.630221 Cr\n0.997497 0.069263 0.869779 Cr\n0.497497 0.569263 0.630221 Cr\n0.997497 0.430737 0.869779 Cr\n0.502503 0.069263 0.369779 Cr\n0.002503 0.930737 0.130221 Cr\n0.081342 0.250000 0.277161 B\n0.918658 0.750000 0.722839 B\n0.418658 0.250000 0.777161 B\n0.581342 0.750000 0.222839 B\n0.782783 0.750000 0.584582 O\n0.282783 0.250000 0.915418 O\n0.217217 0.250000 0.415418 O\n0.717217 0.750000 0.084582 O\n0.765031 0.421384 0.030744 O\n0.265031 0.578616 0.469256 O\n0.234969 0.921384 0.969256 O\n0.734969 0.078616 0.530744 O\n0.255875 0.750000 0.224663 O\n0.244125 0.750000 0.724663 O\n0.755875 0.250000 0.275337 O\n0.744125 0.250000 0.775337 O\n0.728439 0.888545 0.289751 O\n0.228439 0.111455 0.210249 O\n0.271561 0.388545 0.710249 O\n0.771561 0.611455 0.789751 O\n0.271561 0.111455 0.710249 O\n0.771561 0.888545 0.789751 O\n0.728439 0.611455 0.289751 O\n0.228439 0.388545 0.210249 O\n0.265031 0.921384 0.469256 O\n0.765031 0.078616 0.030744 O\n0.734969 0.421384 0.530744 O\n0.234969 0.578616 0.969256 O\n",
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{
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"structure_string": "K12 As8 O44\n1.0\n8.896028 0.000000 0.000000\n0.000000 11.477963 0.000000\n0.000000 0.000000 13.897974\nK As O\n12 8 44\ndirect\n0.743429 0.883569 0.962494 K\n0.256571 0.116431 0.462494 K\n0.743429 0.616431 0.462494 K\n0.256571 0.383569 0.962494 K\n0.729694 0.908418 0.686236 K\n0.270306 0.091582 0.186236 K\n0.729694 0.591582 0.186236 K\n0.270306 0.408418 0.686236 K\n0.164641 0.888549 0.683830 K\n0.835359 0.111451 0.183830 K\n0.164641 0.611451 0.183830 K\n0.835359 0.388549 0.683830 K\n0.631959 0.890954 0.278468 As\n0.368041 0.109046 0.778468 As\n0.631959 0.609046 0.778468 As\n0.368041 0.390954 0.278468 As\n0.338188 0.841083 0.317484 As\n0.661812 0.158917 0.817484 As\n0.338188 0.658917 0.817484 As\n0.661812 0.341083 0.317484 As\n0.455741 0.972459 0.299831 O\n0.544259 0.027541 0.799831 O\n0.455741 0.527541 0.799831 O\n0.544259 0.472459 0.299831 O\n0.760239 0.926716 0.359475 O\n0.239761 0.073284 0.859475 O\n0.760239 0.573284 0.859475 O\n0.239761 0.426716 0.359475 O\n0.682456 0.890995 0.161485 O\n0.317544 0.109005 0.661485 O\n0.682456 0.609005 0.661485 O\n0.317544 0.390995 0.161485 O\n0.260964 0.841412 0.426181 O\n0.739036 0.158588 0.926181 O\n0.260964 0.658588 0.926181 O\n0.739036 0.341412 0.426181 O\n0.237018 0.825835 0.216844 O\n0.762982 0.174165 0.716844 O\n0.237018 0.674165 0.716844 O\n0.762982 0.325835 0.216844 O\n0.522551 0.674872 0.029184 O\n0.477449 0.325128 0.529184 O\n0.522551 0.825128 0.529184 O\n0.477449 0.174872 0.029184 O\n0.520220 0.740169 0.807203 O\n0.479780 0.259831 0.307203 O\n0.520220 0.759831 0.307203 O\n0.479780 0.240169 0.807203 O\n0.491524 0.070462 0.051031 O\n0.508476 0.929538 0.551031 O\n0.491524 0.429538 0.551031 O\n0.508476 0.570462 0.051031 O\n0.028707 0.053001 0.014355 O\n0.971293 0.946999 0.514355 O\n0.028707 0.446999 0.514355 O\n0.971293 0.553001 0.014355 O\n0.927473 0.655554 0.022915 O\n0.072527 0.344446 0.522915 O\n0.927473 0.844446 0.522915 O\n0.072527 0.155554 0.022915 O\n0.935997 0.881198 0.811885 O\n0.064003 0.118802 0.311885 O\n0.935997 0.618802 0.311885 O\n0.064003 0.381198 0.811885 O\n",
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{
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"energy_per_atom": -7.200856935833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.73313292,
"band_gap": 3.8192,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.574000Z",
"spacegroup": 11
}
]
}