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{
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"results": [
{
"id": "mp-15432",
"created_at": "2022-09-04T14:47:26.377521Z",
"structure_string": "K16 Ga16 As24\n1.0\n6.862428 0.000000 0.000000\n0.000000 14.007134 0.000000\n0.000000 0.076134 15.921075\nK Ga As\n16 16 24\ndirect\n0.968124 0.855526 0.995705 K\n0.468124 0.144474 0.504295 K\n0.031876 0.144474 0.004295 K\n0.531876 0.855526 0.495705 K\n0.553585 0.346703 0.018308 K\n0.053585 0.653297 0.481692 K\n0.446415 0.653297 0.981692 K\n0.946415 0.346703 0.518308 K\n0.534065 0.078769 0.108269 K\n0.034065 0.921231 0.391731 K\n0.465935 0.921231 0.891731 K\n0.965935 0.078769 0.608269 K\n0.932316 0.557527 0.898253 K\n0.432316 0.442473 0.601747 K\n0.067684 0.442473 0.101747 K\n0.567684 0.557527 0.398253 K\n0.274190 0.314468 0.824866 Ga\n0.774190 0.685532 0.675134 Ga\n0.725810 0.685532 0.175134 Ga\n0.225810 0.314468 0.324866 Ga\n0.788717 0.908892 0.731229 Ga\n0.288717 0.091108 0.768771 Ga\n0.211283 0.091108 0.268771 Ga\n0.711283 0.908892 0.231229 Ga\n0.759608 0.183692 0.818777 Ga\n0.259608 0.816308 0.681223 Ga\n0.240392 0.816308 0.181223 Ga\n0.740392 0.183692 0.318777 Ga\n0.752591 0.407859 0.758880 Ga\n0.252591 0.592141 0.741120 Ga\n0.247409 0.592141 0.241120 Ga\n0.747409 0.407859 0.258880 Ga\n0.960175 0.032106 0.821551 As\n0.460175 0.967894 0.678449 As\n0.039825 0.967894 0.178449 As\n0.539825 0.032106 0.321551 As\n0.446417 0.165448 0.896619 As\n0.946417 0.834552 0.603381 As\n0.553583 0.834552 0.103381 As\n0.053583 0.165448 0.396619 As\n0.935887 0.328641 0.879884 As\n0.435887 0.671359 0.620116 As\n0.064113 0.671359 0.120116 As\n0.564113 0.328641 0.379884 As\n0.837483 0.253996 0.176695 As\n0.337483 0.746004 0.323305 As\n0.162517 0.746004 0.823305 As\n0.662517 0.253996 0.676695 As\n0.450075 0.473622 0.832474 As\n0.950075 0.526378 0.667526 As\n0.549925 0.526378 0.167526 As\n0.049925 0.473622 0.332474 As\n0.201876 0.243454 0.180408 As\n0.701876 0.756546 0.319592 As\n0.798124 0.756546 0.819592 As\n0.298124 0.243454 0.680408 As\n",
"nsites": 56,
"nelements": 3,
"elements": [
"K",
"Ga",
"As"
],
"chemical_system": "As-Ga-K",
"density": 3.8402720781094897,
"density_atomic": 0.03659220282785866,
"volume": 1530.3806732664273,
"volume_molar": 16.457442554989274,
"formula_full": "K16 Ga16 As24",
"formula_reduced": "K2Ga2As3",
"formula_anonymous": "A2B2C3",
"energy": -204.13363191,
"energy_per_atom": -3.6452434269642855,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -204.13363191,
"band_gap": 1.0329000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.495000Z",
"spacegroup": 14
},
{
"id": "mp-1113520",
"created_at": "2022-09-04T14:47:21.772736Z",
"structure_string": "Cs2 Sc1 In1 Br6\n1.0\n0.000000 5.842519 5.842519\n5.842519 0.000000 5.842519\n5.842519 5.842519 0.000000\nCs Sc In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.771242 0.228758 0.228758 Br\n0.228758 0.228758 0.771242 Br\n0.228758 0.771242 0.771242 Br\n0.228758 0.771242 0.228758 Br\n0.771242 0.228758 0.771242 Br\n0.771242 0.771242 0.228758 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"In",
"Br"
],
"chemical_system": "Br-Cs-In-Sc",
"density": 3.7676583249151148,
"density_atomic": 0.025070881498550808,
"volume": 398.8691024118174,
"volume_molar": 24.020458795388198,
"formula_full": "Cs2 Sc1 In1 Br6",
"formula_reduced": "Cs2ScInBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.70350844,
"energy_per_atom": -3.970350844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -36.49950844,
"band_gap": 2.2014,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.913000Z",
"spacegroup": 225
},
{
"id": "mp-1222597",
"created_at": "2022-09-04T14:47:25.124480Z",
"structure_string": "Mg18 Si8 H4 O36\n1.0\n4.819175 0.000000 0.000000\n0.000000 10.170249 -2.006159\n0.000000 -0.107951 13.899209\nMg Si H O\n18 8 4 36\ndirect\n0.486813 0.642397 0.174680 Mg\n0.513187 0.357603 0.825320 Mg\n0.986813 0.857603 0.825320 Mg\n0.013187 0.142397 0.174680 Mg\n0.990897 0.751027 0.387643 Mg\n0.009103 0.248973 0.612357 Mg\n0.490897 0.748973 0.612357 Mg\n0.509103 0.251027 0.387643 Mg\n0.999351 0.447916 0.274265 Mg\n0.000649 0.552084 0.725735 Mg\n0.499351 0.052084 0.725735 Mg\n0.500649 0.947916 0.274265 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.982308 0.376824 0.043597 Mg\n0.017692 0.623176 0.956403 Mg\n0.482308 0.123176 0.956403 Mg\n0.517692 0.876824 0.043597 Mg\n0.430018 0.678116 0.833784 Si\n0.569982 0.321884 0.166216 Si\n0.930018 0.821884 0.166216 Si\n0.069982 0.178116 0.833784 Si\n0.424733 0.566340 0.390918 Si\n0.575267 0.433660 0.609082 Si\n0.924733 0.933660 0.609082 Si\n0.075267 0.066340 0.390918 Si\n0.377487 0.477607 0.027088 H\n0.622513 0.522393 0.972912 H\n0.877487 0.022393 0.972912 H\n0.122513 0.977607 0.027088 H\n0.223968 0.919597 0.387181 O\n0.776032 0.080403 0.612819 O\n0.723968 0.580403 0.612819 O\n0.276032 0.419597 0.387181 O\n0.763769 0.565123 0.388553 O\n0.236231 0.434877 0.611447 O\n0.263769 0.934877 0.611447 O\n0.736231 0.065123 0.388553 O\n0.242736 0.542636 0.058213 O\n0.757264 0.457364 0.941787 O\n0.742736 0.957364 0.941787 O\n0.257264 0.042636 0.058213 O\n0.273908 0.614131 0.296602 O\n0.726092 0.385869 0.703398 O\n0.773908 0.885869 0.703398 O\n0.226092 0.114131 0.296602 O\n0.276955 0.657944 0.488596 O\n0.723045 0.342056 0.511404 O\n0.776955 0.842056 0.511404 O\n0.223045 0.157944 0.488596 O\n0.783993 0.725374 0.069772 O\n0.216007 0.274626 0.930228 O\n0.283993 0.774626 0.930228 O\n0.716007 0.225374 0.069772 O\n0.713232 0.467875 0.164300 O\n0.286768 0.532125 0.835700 O\n0.213232 0.032125 0.835700 O\n0.786768 0.967875 0.164300 O\n0.269109 0.821606 0.164610 O\n0.730891 0.178394 0.835390 O\n0.769109 0.678394 0.835390 O\n0.230891 0.321606 0.164610 O\n0.777469 0.779312 0.262272 O\n0.222531 0.220688 0.737728 O\n0.277469 0.720688 0.737728 O\n0.722531 0.279312 0.262272 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 3.0325403133427202,
"density_atomic": 0.09703210076515068,
"volume": 680.187272866961,
"volume_molar": 6.206338636917224,
"formula_full": "Mg18 Si8 H4 O36",
"formula_reduced": "Mg9Si4(HO9)2",
"formula_anonymous": "A2B4C9D18",
"energy": -464.00043528,
"energy_per_atom": -7.030309625454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -439.26843528,
"band_gap": 5.0615000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.418000Z",
"spacegroup": 14
},
{
"id": "mp-1183402",
"created_at": "2022-09-04T14:47:21.136101Z",
"structure_string": "Ba2 Li2 B18 O30\n1.0\n6.526649 -5.541028 0.000000\n6.526649 5.541028 0.000000\n1.822398 0.000000 8.365345\nBa Li B O\n2 2 18 30\ndirect\n0.985612 0.985612 0.985612 Ba\n0.485612 0.485612 0.485612 Ba\n0.205749 0.205749 0.205749 Li\n0.705749 0.705749 0.705749 Li\n0.081691 0.614941 0.739314 B\n0.614941 0.739314 0.081691 B\n0.739314 0.081691 0.614941 B\n0.114941 0.581691 0.239314 B\n0.239314 0.114941 0.581691 B\n0.581691 0.239314 0.114941 B\n0.174126 0.323123 0.763003 B\n0.323123 0.763003 0.174126 B\n0.763003 0.174126 0.323123 B\n0.823123 0.674126 0.263003 B\n0.263003 0.823123 0.674126 B\n0.674126 0.263003 0.823123 B\n0.890841 0.428451 0.752468 B\n0.428451 0.752468 0.890841 B\n0.752468 0.890841 0.428450 B\n0.928451 0.390841 0.252468 B\n0.252468 0.928451 0.390841 B\n0.390841 0.252468 0.928451 B\n0.238429 0.238264 0.911025 O\n0.238264 0.911025 0.238429 O\n0.911025 0.238429 0.238264 O\n0.738264 0.738429 0.411025 O\n0.411025 0.738264 0.738429 O\n0.738429 0.411025 0.738264 O\n0.202438 0.490772 0.740925 O\n0.490772 0.740925 0.202438 O\n0.740925 0.202438 0.490772 O\n0.990772 0.702438 0.240925 O\n0.240925 0.990772 0.702438 O\n0.702438 0.240925 0.990772 O\n0.246531 0.266029 0.607758 O\n0.266029 0.607758 0.246531 O\n0.607758 0.246531 0.266029 O\n0.766029 0.746531 0.107758 O\n0.107758 0.766029 0.746531 O\n0.746531 0.107758 0.766029 O\n0.003916 0.303056 0.790062 O\n0.303056 0.790062 0.003916 O\n0.790062 0.003916 0.303056 O\n0.803056 0.503916 0.290062 O\n0.290062 0.803056 0.503916 O\n0.503916 0.290062 0.803056 O\n0.925443 0.587094 0.729940 O\n0.587094 0.729940 0.925443 O\n0.729940 0.925443 0.587094 O\n0.087094 0.425443 0.229940 O\n0.229940 0.087094 0.425443 O\n0.425443 0.229940 0.087094 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"Li",
"B",
"O"
],
"chemical_system": "B-Ba-Li-O",
"density": 2.6432195691357783,
"density_atomic": 0.08594267940123514,
"volume": 605.0544428249775,
"volume_molar": 7.007159657991129,
"formula_full": "Ba2 Li2 B18 O30",
"formula_reduced": "BaLi(B3O5)3",
"formula_anonymous": "ABC9D15",
"energy": -429.14240502000007,
"energy_per_atom": -8.252738558076924,
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"energy_uncorrected": -408.53240502,
"band_gap": 5.8511,
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"updated_at": "2021-11-28T01:38:03.077000Z",
"spacegroup": 161
},
{
"id": "mp-1076875",
"created_at": "2022-09-04T14:47:22.286743Z",
"structure_string": "Sr24 Ca8 Ti16 Mn16 O80\n1.0\n0.001243 -0.019070 11.151120\n11.352219 0.007264 0.001308\n-5.667209 15.796370 -5.602184\nSr Ca Ti Mn O\n24 8 16 16 80\ndirect\n0.307142 0.062029 0.612278 Sr\n0.306913 0.562295 0.613076 Sr\n0.807252 0.062839 0.613077 Sr\n0.808173 0.562386 0.614986 Sr\n0.193684 0.436612 0.386510 Sr\n0.194573 0.438142 0.888780 Sr\n0.193194 0.936717 0.384803 Sr\n0.693381 0.436970 0.385127 Sr\n0.695242 0.438744 0.888871 Sr\n0.693676 0.936367 0.386460 Sr\n0.695428 0.937736 0.888785 Sr\n0.056752 0.299054 0.113132 Sr\n0.057447 0.299760 0.612779 Sr\n0.058245 0.802198 0.614890 Sr\n0.556806 0.300192 0.612277 Sr\n0.556486 0.799645 0.112949 Sr\n0.556819 0.800693 0.612907 Sr\n0.442489 0.197811 0.383761 Sr\n0.444475 0.200115 0.888375 Sr\n0.442043 0.697667 0.383820 Sr\n0.443930 0.700294 0.888707 Sr\n0.941912 0.197763 0.383736 Sr\n0.944882 0.199905 0.888728 Sr\n0.942587 0.697841 0.384103 Sr\n0.303645 0.065526 0.109756 Ca\n0.302404 0.566080 0.110361 Ca\n0.802194 0.065717 0.110060 Ca\n0.803187 0.566222 0.110413 Ca\n0.193747 0.934618 0.890970 Ca\n0.054437 0.793972 0.110357 Ca\n0.554323 0.294022 0.110927 Ca\n0.944986 0.705836 0.890545 Ca\n0.003066 0.999294 0.002860 Ti\n0.999734 0.999302 0.499477 Ti\n0.000628 0.502835 0.001607 Ti\n0.999064 0.500301 0.499849 Ti\n0.499853 0.001898 0.001851 Ti\n0.499328 0.999632 0.499432 Ti\n0.501482 0.500649 0.003615 Ti\n0.499964 0.499916 0.499559 Ti\n0.252087 0.249798 0.001856 Ti\n0.249168 0.249251 0.499323 Ti\n0.248710 0.751810 0.001952 Ti\n0.248855 0.749571 0.499480 Ti\n0.749835 0.251375 0.003022 Ti\n0.749492 0.250145 0.499632 Ti\n0.753902 0.751141 0.002335 Ti\n0.749747 0.748985 0.499906 Ti\n0.107898 0.091565 0.245590 Mn\n0.113711 0.095108 0.753040 Mn\n0.108373 0.597468 0.246876 Mn\n0.110608 0.601365 0.753124 Mn\n0.608364 0.097329 0.247115 Mn\n0.612778 0.097188 0.751181 Mn\n0.607962 0.591803 0.245988 Mn\n0.615172 0.597814 0.751505 Mn\n0.361425 0.403399 0.246542 Mn\n0.362669 0.403843 0.751279 Mn\n0.355631 0.902002 0.245479 Mn\n0.360464 0.903428 0.752578 Mn\n0.856227 0.402072 0.245887 Mn\n0.863725 0.407446 0.752980 Mn\n0.861758 0.903544 0.246601 Mn\n0.865573 0.901481 0.752168 Mn\n0.126485 0.122726 0.490288 O\n0.130102 0.118326 0.988274 O\n0.126322 0.622792 0.490404 O\n0.123998 0.625230 0.987367 O\n0.626744 0.123304 0.490413 O\n0.627439 0.124363 0.991370 O\n0.626799 0.622592 0.490230 O\n0.630335 0.623467 0.991522 O\n0.142613 0.380846 0.014910 O\n0.135446 0.376609 0.508256 O\n0.141074 0.879836 0.015610 O\n0.135739 0.876831 0.508803 O\n0.640620 0.379082 0.015995 O\n0.636183 0.377467 0.508991 O\n0.643182 0.881079 0.014517 O\n0.635619 0.876362 0.508159 O\n0.376355 0.117528 0.489825 O\n0.376871 0.116526 0.989822 O\n0.376615 0.618041 0.490269 O\n0.376889 0.616068 0.991197 O\n0.877042 0.117837 0.490566 O\n0.878836 0.114731 0.990789 O\n0.876634 0.617947 0.490028 O\n0.881117 0.620716 0.989666 O\n0.392188 0.384317 0.016737 O\n0.385473 0.381541 0.507834 O\n0.387473 0.888797 0.014916 O\n0.385649 0.881627 0.508325 O\n0.887614 0.389860 0.015209 O\n0.885759 0.382048 0.508403 O\n0.892952 0.883452 0.015750 O\n0.885821 0.881358 0.508203 O\n0.084849 0.087117 0.124153 O\n0.076556 0.081404 0.625333 O\n0.083272 0.593691 0.124226 O\n0.073206 0.583773 0.624783 O\n0.581724 0.093153 0.124654 O\n0.574740 0.082973 0.623963 O\n0.583660 0.588220 0.124737 O\n0.575643 0.583312 0.624120 O\n0.450965 0.417633 0.374263 O\n0.452375 0.415444 0.877846 O\n0.447940 0.917658 0.373495 O\n0.454069 0.915812 0.878177 O\n0.947864 0.417798 0.373735 O\n0.952354 0.413619 0.877782 O\n0.950930 0.917579 0.374494 O\n0.957224 0.906948 0.877401 O\n0.330275 0.278975 0.124904 O\n0.324770 0.290912 0.624086 O\n0.325795 0.779245 0.124183 O\n0.323427 0.791658 0.625098 O\n0.828281 0.278923 0.124910 O\n0.826708 0.293750 0.625284 O\n0.832835 0.779637 0.125254 O\n0.825657 0.789955 0.623962 O\n0.198194 0.205262 0.373319 O\n0.202998 0.213781 0.877737 O\n0.197693 0.708796 0.374647 O\n0.203422 0.719899 0.877833 O\n0.698153 0.208954 0.374743 O\n0.702107 0.211196 0.877915 O\n0.698541 0.705252 0.373421 O\n0.708207 0.711361 0.877587 O\n0.419515 0.070610 0.240707 O\n0.429175 0.070841 0.750533 O\n0.420076 0.573060 0.240771 O\n0.431911 0.572417 0.751325 O\n0.920246 0.073163 0.240742 O\n0.930159 0.071463 0.751092 O\n0.919705 0.570769 0.240793 O\n0.928838 0.582628 0.758963 O\n0.179470 0.430300 0.249523 O\n0.179551 0.431624 0.751052 O\n0.168225 0.917645 0.241809 O\n0.178810 0.925945 0.759190 O\n0.668538 0.417697 0.241842 O\n0.679755 0.427320 0.750413 O\n0.679758 0.930180 0.249531 O\n0.682142 0.928815 0.751023 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.4429866622696315,
"density_atomic": 0.07203932956805467,
"volume": 1998.9081084376967,
"volume_molar": 8.359518052303578,
"formula_full": "Sr24 Ca8 Ti16 Mn16 O80",
"formula_reduced": "Sr3CaTi2Mn2O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1169.5087284,
"energy_per_atom": -8.121588391666668,
"energy_above_hull": null,
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"energy_uncorrected": -1087.8607284,
"band_gap": 0.7831000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.723000Z",
"spacegroup": 1
},
{
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