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{
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"results": [
{
"id": "mp-1214034",
"created_at": "2022-09-04T14:45:32.706072Z",
"structure_string": "Ca6 Fe4 Br4 O10\n1.0\n-3.915877 3.915912 -0.004934\n-3.915873 -3.915908 -0.000017\n-1.950059 1.950134 13.144997\nCa Fe Br O\n6 4 4 10\ndirect\n0.499993 0.000000 0.999983 Ca\n0.000012 0.500007 0.000008 Ca\n0.135660 0.499996 0.728298 Ca\n0.635660 0.999993 0.728295 Ca\n0.364337 0.999998 0.271710 Ca\n0.864342 0.500012 0.271706 Ca\n0.427002 0.500011 0.145450 Fe\n0.073001 0.999999 0.854537 Fe\n0.927030 0.999997 0.145422 Fe\n0.572989 0.499993 0.854551 Fe\n0.312529 0.499998 0.378967 Br\n0.812525 0.000004 0.378972 Br\n0.187471 0.999999 0.621056 Br\n0.687469 0.499991 0.621067 Br\n0.499997 0.500013 0.999957 O\n0.000002 0.999985 0.000029 O\n0.667410 0.249783 0.164288 O\n0.167385 0.749785 0.164298 O\n0.832588 0.250217 0.835711 O\n0.332604 0.750221 0.835702 O\n0.167394 0.250220 0.164294 O\n0.667394 0.750230 0.164294 O\n0.332603 0.249773 0.835704 O\n0.832604 0.749774 0.835701 O\n",
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},
{
"id": "mp-1376713",
"created_at": "2022-09-04T14:45:33.381719Z",
"structure_string": "Ca6 Mo4 O14\n1.0\n2.810565 -9.840173 0.000000\n2.810565 9.840173 0.000000\n0.000000 0.000000 5.781068\nCa Mo O\n6 4 14\ndirect\n0.243113 0.243113 0.302454 Ca\n0.756887 0.756887 0.802454 Ca\n0.047682 0.426617 0.196146 Ca\n0.952318 0.573383 0.696146 Ca\n0.426617 0.047682 0.196146 Ca\n0.573383 0.952318 0.696146 Ca\n0.849646 0.648329 0.250463 Mo\n0.150354 0.351671 0.750463 Mo\n0.351671 0.150354 0.750463 Mo\n0.648329 0.849646 0.250463 Mo\n0.635423 0.036427 0.284569 O\n0.364577 0.963573 0.784569 O\n0.963573 0.364577 0.784569 O\n0.036427 0.635423 0.284569 O\n0.430455 0.668047 0.943128 O\n0.569545 0.331953 0.443128 O\n0.331953 0.569545 0.443128 O\n0.668047 0.430455 0.943128 O\n0.967386 0.129226 0.059448 O\n0.032614 0.870774 0.559448 O\n0.650771 0.650771 0.210034 O\n0.349229 0.349229 0.710034 O\n0.129226 0.967386 0.059448 O\n0.870774 0.032614 0.559448 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.404767199648879,
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"volume": 319.76758793702027,
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"formula_full": "Ca6 Mo4 O14",
"formula_reduced": "Ca3Mo2O7",
"formula_anonymous": "A2B3C7",
"energy": -190.20411309,
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"spacegroup": 36
},
{
"id": "mp-651409",
"created_at": "2022-09-04T14:45:33.445191Z",
"structure_string": "Hf6 Te12 Cl72\n1.0\n12.142209 -0.099390 23.810510\n5.642538 10.751972 23.810510\n-0.165934 -0.099390 26.727255\nHf Te Cl\n6 12 72\ndirect\n0.750000 0.750000 0.750000 Hf\n0.358301 0.358301 0.358301 Hf\n0.641699 0.641699 0.641699 Hf\n0.858301 0.858301 0.858301 Hf\n0.141699 0.141699 0.141699 Hf\n0.250000 0.250000 0.250000 Hf\n0.286060 0.959624 0.608213 Te\n0.608213 0.286060 0.959624 Te\n0.040376 0.391787 0.713940 Te\n0.891787 0.540376 0.213940 Te\n0.391787 0.713940 0.040376 Te\n0.108213 0.459624 0.786060 Te\n0.786060 0.108213 0.459624 Te\n0.459624 0.786060 0.108213 Te\n0.959624 0.608213 0.286060 Te\n0.540376 0.213940 0.891787 Te\n0.713940 0.040376 0.391787 Te\n0.213940 0.891787 0.540376 Te\n0.033636 0.482976 0.068274 Cl\n0.775155 0.478308 0.716238 Cl\n0.244470 0.444299 0.608718 Cl\n0.671184 0.443883 0.729496 Cl\n0.255530 0.891282 0.055701 Cl\n0.828816 0.770504 0.056117 Cl\n0.533636 0.568274 -0.017024 Cl\n0.025113 0.247978 0.803122 Cl\n0.943883 0.171184 0.229496 Cl\n0.665317 -0.048496 0.688074 Cl\n-0.033636 0.517024 0.931726 Cl\n0.931726 -0.033636 0.517024 Cl\n0.474887 0.696878 0.252022 Cl\n0.548496 0.834683 0.811926 Cl\n0.021692 0.724845 0.783762 Cl\n0.391282 0.755530 0.555701 Cl\n0.752022 0.196878 0.974887 Cl\n0.478308 0.716238 0.775155 Cl\n0.556117 0.270504 0.328816 Cl\n0.068274 0.033636 0.482976 Cl\n0.334683 0.048496 0.311926 Cl\n0.252022 0.474887 0.696878 Cl\n0.466364 0.431726 0.017024 Cl\n0.283762 0.224845 0.521692 Cl\n0.048496 0.311926 0.334683 Cl\n0.803122 0.025113 0.247978 Cl\n0.724845 0.783762 0.021692 Cl\n0.744470 0.108718 0.944299 Cl\n0.108718 0.944299 0.744470 Cl\n0.696878 0.252022 0.474887 Cl\n-0.048496 0.688074 0.665317 Cl\n0.482976 0.068274 0.033636 Cl\n-0.017024 0.533636 0.568274 Cl\n0.055701 0.255530 0.891282 Cl\n0.311926 0.334683 0.048496 Cl\n0.188074 0.451504 0.165317 Cl\n0.521692 0.283762 0.224845 Cl\n0.017024 0.466364 0.431726 Cl\n0.811926 0.548496 0.834683 Cl\n0.783762 0.021692 0.724845 Cl\n0.978308 0.275155 0.216238 Cl\n0.247978 0.803122 0.025113 Cl\n0.303122 0.747978 0.525113 Cl\n0.196878 0.974887 0.752022 Cl\n0.770504 0.056117 0.828816 Cl\n0.944299 0.744470 0.108718 Cl\n0.056117 0.828816 0.770504 Cl\n0.431726 0.017024 0.466364 Cl\n0.517024 0.931726 -0.033636 Cl\n0.270504 0.328816 0.556117 Cl\n0.328816 0.556117 0.270504 Cl\n0.688074 0.665317 -0.048496 Cl\n0.608718 0.244470 0.444299 Cl\n0.729496 0.671184 0.443883 Cl\n0.568274 -0.017024 0.533636 Cl\n0.974887 0.752022 0.196878 Cl\n0.444299 0.608718 0.244470 Cl\n0.834683 0.811926 0.548496 Cl\n0.755530 0.555701 0.391282 Cl\n0.443883 0.729496 0.671184 Cl\n0.224845 0.521692 0.283762 Cl\n0.275155 0.216238 0.978308 Cl\n0.171184 0.229496 0.943883 Cl\n0.216238 0.978308 0.275155 Cl\n0.525113 0.303122 0.747978 Cl\n0.747978 0.525113 0.303122 Cl\n0.229496 0.943883 0.171184 Cl\n0.891282 0.055701 0.255530 Cl\n0.451504 0.165317 0.188074 Cl\n0.555701 0.391282 0.755530 Cl\n0.165317 0.188074 0.451504 Cl\n0.716238 0.775155 0.478308 Cl\n",
"nsites": 90,
"nelements": 3,
"elements": [
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"Te",
"Cl"
],
"chemical_system": "Cl-Hf-Te",
"density": 2.4026755607365677,
"density_atomic": 0.02526273870020429,
"volume": 3562.559113959889,
"volume_molar": 23.838036055652594,
"formula_full": "Hf6 Te12 Cl72",
"formula_reduced": "Hf(TeCl6)2",
"formula_anonymous": "AB2C12",
"energy": -354.60420334,
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"updated_at": "2021-11-28T01:37:11.729000Z",
"spacegroup": 167
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{
"id": "mp-1075930",
"created_at": "2022-09-04T14:45:33.447988Z",
"structure_string": "La4 Sm4 Co8 O24\n1.0\n7.571480 0.000000 0.000000\n0.000000 7.571480 0.000000\n0.000000 0.000000 7.572665\nLa Sm Co O\n4 4 8 24\ndirect\n0.500000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.250003 0.749997 0.749672 Co\n0.250003 0.250003 0.749672 Co\n0.749997 0.749997 0.749672 Co\n0.749997 0.250003 0.749672 Co\n0.250003 0.749997 0.250328 Co\n0.250003 0.250003 0.250328 Co\n0.749997 0.749997 0.250328 Co\n0.749997 0.250003 0.250328 Co\n0.247803 0.752197 0.000000 O\n0.247803 0.247803 0.000000 O\n0.752197 0.752197 0.000000 O\n0.752197 0.247803 0.000000 O\n0.252120 0.747880 0.500000 O\n0.252120 0.252120 0.500000 O\n0.747880 0.747880 0.500000 O\n0.747880 0.252120 0.500000 O\n0.500000 0.749991 0.745516 O\n0.500000 0.250009 0.745516 O\n0.000000 0.749973 0.749874 O\n0.000000 0.250027 0.749874 O\n0.500000 0.749991 0.254484 O\n0.500000 0.250009 0.254484 O\n0.000000 0.749973 0.250126 O\n0.000000 0.250027 0.250126 O\n0.250027 0.000000 0.749874 O\n0.250009 0.500000 0.745516 O\n0.749973 0.000000 0.749874 O\n0.749991 0.500000 0.745516 O\n0.250027 0.000000 0.250126 O\n0.250009 0.500000 0.254484 O\n0.749973 0.000000 0.250126 O\n0.749991 0.500000 0.254484 O\n",
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"formula_full": "La4 Sm4 Co8 O24",
"formula_reduced": "LaSm(CoO3)2",
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"energy": -314.01189364,
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"spacegroup": 123
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{
"id": "mp-558256",
"created_at": "2022-09-04T14:45:33.452090Z",
"structure_string": "Li3 Ti4 O8\n1.0\n5.802242 0.000000 0.000000\n0.000000 4.938679 0.000000\n0.000000 0.072849 4.985630\nLi Ti O\n3 4 8\ndirect\n0.070124 0.000000 0.500000 Li\n0.743369 0.500000 0.000000 Li\n0.236513 0.500000 0.000000 Li\n0.758821 0.500000 0.500000 Ti\n0.514558 0.000000 0.000000 Ti\n0.284741 0.500000 0.500000 Ti\n0.007161 0.000000 0.000000 Ti\n0.768138 0.813327 0.219896 O\n0.258803 0.816185 0.222745 O\n0.018509 0.317923 0.274373 O\n0.768138 0.186673 0.780104 O\n0.258803 0.183815 0.777255 O\n0.516407 0.325694 0.259327 O\n0.516407 0.674306 0.740673 O\n0.018509 0.682077 0.725627 O\n",
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"volume": 142.86527533956775,
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"formula_full": "Li3 Ti4 O8",
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"energy": -121.54537402999998,
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{
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"structure_string": "Er8 C12\n1.0\n-4.071527 4.071527 4.071527\n4.071527 -4.071527 4.071527\n4.071527 4.071527 -4.071527\nEr C\n8 12\ndirect\n0.500000 0.000000 0.600787 Er\n0.100787 0.500000 0.000000 Er\n0.399213 0.399213 0.399213 Er\n0.000000 0.100787 0.500000 Er\n0.899213 0.899213 0.899213 Er\n0.000000 0.600787 0.500000 Er\n0.600787 0.500000 0.000000 Er\n0.500000 0.000000 0.100787 Er\n0.792604 0.250000 0.042604 C\n0.957396 0.250000 0.207396 C\n0.750000 0.292604 0.542604 C\n0.207396 0.957396 0.250000 C\n0.250000 0.207396 0.957396 C\n0.292604 0.542604 0.750000 C\n0.707396 0.750000 0.457396 C\n0.042604 0.792604 0.250000 C\n0.542604 0.750000 0.292604 C\n0.750000 0.457396 0.707396 C\n0.250000 0.042604 0.792604 C\n0.457396 0.707396 0.750000 C\n",
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"spacegroup": 220
},
{
"id": "mp-1028039",
"created_at": "2022-09-04T14:45:33.474427Z",
"structure_string": "Mg14 Zn1 Co1\n1.0\n6.265123 -0.034762 0.000000\n-3.162666 5.477897 0.000000\n0.000000 0.000000 9.768272\nMg Zn Co\n14 1 1\ndirect\n0.172787 0.336393 0.625000 Mg\n0.171260 0.835630 0.625000 Mg\n0.699963 0.351423 0.125000 Mg\n0.663056 0.334045 0.625000 Mg\n0.699963 0.848540 0.125000 Mg\n0.663056 0.829010 0.625000 Mg\n0.320258 0.152578 0.347660 Mg\n0.320258 0.152578 0.902340 Mg\n0.320258 0.667681 0.347660 Mg\n0.320258 0.667681 0.902340 Mg\n0.831596 0.165799 0.376918 Mg\n0.831596 0.165799 0.873082 Mg\n0.840340 0.670171 0.367430 Mg\n0.840340 0.670171 0.882570 Mg\n0.156885 0.328442 0.125000 Zn\n0.148126 0.824063 0.125000 Co\n",
"nsites": 16,
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"volume": 334.17022013186164,
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"formula_full": "Mg14 Zn1 Co1",
"formula_reduced": "Mg14ZnCo",
"formula_anonymous": "ABC14",
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{
"id": "mp-1016616",
"created_at": "2022-09-04T14:45:32.714993Z",
"structure_string": "Mg12 Cr2 Sb2\n1.0\n5.164354 0.000000 0.000000\n0.000000 6.217648 0.000000\n0.000000 0.000000 10.877643\nMg Cr Sb\n12 2 2\ndirect\n0.500000 0.249347 0.416488 Mg\n0.500000 0.750653 0.416488 Mg\n0.000000 0.758021 0.083045 Mg\n0.000000 0.241979 0.083045 Mg\n0.000000 0.000000 0.330658 Mg\n0.000000 0.500000 0.335601 Mg\n0.500000 0.749347 0.916488 Mg\n0.500000 0.250653 0.916488 Mg\n0.000000 0.258021 0.583045 Mg\n0.000000 0.741979 0.583045 Mg\n0.000000 0.500000 0.830658 Mg\n0.000000 0.000000 0.835601 Mg\n0.500000 0.000000 0.167058 Cr\n0.500000 0.500000 0.667058 Cr\n0.500000 0.500000 0.167612 Sb\n0.500000 0.000000 0.667612 Sb\n",
"nsites": 16,
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],
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"volume": 349.2825886860372,
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"formula_full": "Mg12 Cr2 Sb2",
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{
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