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{
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"results": [
{
"id": "mp-1225598",
"created_at": "2022-09-04T14:45:54.250170Z",
"structure_string": "Er1 Mn3 Fe3 Sn6\n1.0\n-2.726828 -4.724064 0.000055\n-2.729298 4.725490 -0.000032\n0.000036 0.000082 -9.024819\nEr Mn Fe Sn\n1 3 3 6\ndirect\n0.999980 0.999997 0.000114 Er\n0.499993 0.999999 0.246741 Mn\n0.499993 0.500006 0.246739 Mn\n0.999987 0.499996 0.246744 Mn\n0.499995 0.000001 0.752415 Fe\n0.499993 0.500005 0.752437 Fe\n0.999986 0.499995 0.752441 Fe\n0.999993 0.000002 0.334951 Sn\n0.999992 0.999999 0.664137 Sn\n0.333204 0.666597 0.999564 Sn\n0.666737 0.333408 0.999564 Sn\n0.333199 0.666576 0.502075 Sn\n0.666748 0.333420 0.502079 Sn\n",
"nsites": 13,
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"elements": [
"Er",
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"Fe",
"Sn"
],
"chemical_system": "Er-Fe-Mn-Sn",
"density": 8.649684890118623,
"density_atomic": 0.05587778404844576,
"volume": 232.65060025875516,
"volume_molar": 10.777343558897813,
"formula_full": "Er1 Mn3 Fe3 Sn6",
"formula_reduced": "ErMn3(FeSn2)3",
"formula_anonymous": "AB3C3D6",
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"updated_at": "2021-11-28T01:37:08.197000Z",
"spacegroup": 183
},
{
"id": "mp-1189091",
"created_at": "2022-09-04T14:45:54.310208Z",
"structure_string": "K3 B6 Cl1 O10\n1.0\n4.224009 -5.079562 0.000000\n4.224009 5.079562 0.000000\n-1.884396 0.000000 6.331924\nK B Cl O\n3 6 1 10\ndirect\n0.384663 0.922501 0.384663 K\n0.384663 0.384663 0.922501 K\n0.922501 0.384663 0.384663 K\n0.812234 0.075440 0.812234 B\n0.812234 0.812234 0.075440 B\n0.075440 0.812234 0.812234 B\n0.931886 0.931886 0.484520 B\n0.484520 0.931886 0.931886 B\n0.931886 0.484520 0.931886 B\n0.438077 0.438077 0.438077 Cl\n0.819915 0.054866 0.588347 O\n0.588347 0.819915 0.054866 O\n0.054866 0.588347 0.819915 O\n0.588347 0.054866 0.819915 O\n0.819915 0.588347 0.054866 O\n0.054866 0.819915 0.588347 O\n0.938828 0.938828 0.278725 O\n0.278725 0.938828 0.938828 O\n0.938828 0.278725 0.938828 O\n0.896875 0.896875 0.896875 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-K-O",
"density": 2.3076682745077526,
"density_atomic": 0.0736059980804138,
"volume": 271.71698668021867,
"volume_molar": 8.181589703356611,
"formula_full": "K3 B6 Cl1 O10",
"formula_reduced": "K3B6ClO10",
"formula_anonymous": "AB3C6D10",
"energy": -149.92769541,
"energy_per_atom": -7.496384770500001,
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"band_gap": 5.3729,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.733000Z",
"spacegroup": 160
},
{
"id": "mp-557697",
"created_at": "2022-09-04T14:45:54.346225Z",
"structure_string": "Hg4 Sb4 O14\n1.0\n0.000000 5.275246 5.275246\n5.275246 0.000000 5.275246\n5.275246 5.275246 0.000000\nHg Sb O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Hg\n0.625000 0.125000 0.625000 Hg\n0.625000 0.625000 0.125000 Hg\n0.125000 0.625000 0.625000 Hg\n0.125000 0.625000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.625000 0.125000 0.125000 Sb\n0.804330 0.804330 0.195670 O\n0.804330 0.195670 0.804330 O\n0.054330 0.054330 0.445670 O\n0.804330 0.195670 0.195670 O\n0.445670 0.445670 0.054330 O\n0.054330 0.445670 0.054330 O\n0.195670 0.804330 0.804330 O\n0.445670 0.054330 0.445670 O\n0.500000 0.500000 0.500000 O\n0.195670 0.804330 0.195670 O\n0.195670 0.195670 0.804330 O\n0.750000 0.750000 0.750000 O\n0.445670 0.054330 0.054330 O\n0.054330 0.445670 0.445670 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"Sb",
"O"
],
"chemical_system": "Hg-O-Sb",
"density": 8.559379265392806,
"density_atomic": 0.0749315186491816,
"volume": 293.6014162878612,
"volume_molar": 8.03685934645844,
"formula_full": "Hg4 Sb4 O14",
"formula_reduced": "Hg2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -119.30132677,
"energy_per_atom": -5.422787580454545,
"energy_above_hull": null,
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"energy_uncorrected": -109.68332677,
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"updated_at": "2021-11-28T01:37:12.770000Z",
"spacegroup": 227
},
{
"id": "mp-1047983",
"created_at": "2022-09-04T14:45:54.479252Z",
"structure_string": "Zn1 Sb4 O8\n1.0\n1.614056 7.823797 0.000000\n-1.614056 7.823797 0.000000\n0.000000 7.578558 8.563461\nZn Sb O\n1 4 8\ndirect\n0.473840 0.473840 0.053367 Zn\n0.799850 0.799850 0.576012 Sb\n0.650483 0.650483 0.191520 Sb\n0.335113 0.335113 0.844266 Sb\n0.143297 0.143297 0.510051 Sb\n0.499722 0.499722 0.672789 O\n0.808182 0.808182 0.750439 O\n0.203111 0.203111 0.257248 O\n0.406418 0.406418 0.476260 O\n0.183791 0.183791 0.677090 O\n0.171352 0.171352 0.031406 O\n0.766872 0.766872 0.430491 O\n0.834635 0.834635 0.959707 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.224276112021756,
"density_atomic": 0.06010738862135172,
"volume": 216.27956725742797,
"volume_molar": 10.018969211816296,
"formula_full": "Zn1 Sb4 O8",
"formula_reduced": "Zn(SbO2)4",
"formula_anonymous": "AB4C8",
"energy": -76.18162928,
"energy_per_atom": -5.860125329230769,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.413000Z",
"spacegroup": 8
},
{
"id": "mp-1096905",
"created_at": "2022-09-04T14:45:52.807136Z",
"structure_string": "Ce16 Al8 O36\n1.0\n7.375541 0.000000 -2.610039\n0.000000 10.979895 0.000000\n0.006925 0.000000 11.471539\nCe Al O\n16 8 36\ndirect\n0.525092 0.401718 0.290070 Ce\n0.474908 0.901718 0.209930 Ce\n0.474908 0.598282 0.709930 Ce\n0.525092 0.098282 0.790070 Ce\n0.026053 0.413597 0.308325 Ce\n0.973947 0.913597 0.191675 Ce\n0.973947 0.586403 0.691675 Ce\n0.026053 0.086403 0.808325 Ce\n0.334004 0.374037 0.928579 Ce\n0.665996 0.874037 0.571421 Ce\n0.665996 0.625963 0.071421 Ce\n0.334004 0.125963 0.428579 Ce\n0.836878 0.375446 0.916406 Ce\n0.163122 0.875446 0.583594 Ce\n0.163122 0.624554 0.083594 Ce\n0.836878 0.124554 0.416406 Ce\n0.223565 0.308810 0.628829 Al\n0.776435 0.808810 0.871171 Al\n0.776435 0.691190 0.371171 Al\n0.223565 0.191190 0.128829 Al\n0.651448 0.311398 0.619491 Al\n0.348552 0.811398 0.880509 Al\n0.348552 0.688602 0.380509 Al\n0.651448 0.188602 0.119491 Al\n0.782916 0.278741 0.246997 O\n0.217084 0.778741 0.253003 O\n0.217084 0.721259 0.753003 O\n0.782916 0.221259 0.746997 O\n0.230736 0.276738 0.262419 O\n0.769264 0.776738 0.237581 O\n0.769264 0.723262 0.737581 O\n0.230736 0.223262 0.762419 O\n0.215640 0.463846 0.667011 O\n0.784360 0.963846 0.832989 O\n0.784360 0.536154 0.332989 O\n0.215640 0.036154 0.167011 O\n0.079946 0.264739 0.480909 O\n0.920054 0.764739 0.019091 O\n0.920054 0.735261 0.519091 O\n0.079946 0.235261 0.980909 O\n0.434149 0.261705 0.616922 O\n0.565851 0.761705 0.883078 O\n0.565851 0.738295 0.383078 O\n0.434149 0.238295 0.116922 O\n0.640449 0.271207 0.468146 O\n0.359551 0.771207 0.031854 O\n0.359551 0.728793 0.531854 O\n0.640449 0.228793 0.968146 O\n0.702494 0.463363 0.671486 O\n0.297506 0.963363 0.828514 O\n0.297506 0.536637 0.328514 O\n0.702494 0.036637 0.171486 O\n0.075478 0.503375 0.894058 O\n0.924522 0.003375 0.605942 O\n0.924522 0.496625 0.105942 O\n0.075478 0.996625 0.394058 O\n0.567662 0.494256 0.896489 O\n0.432337 0.994256 0.603511 O\n0.432337 0.505744 0.103511 O\n0.567662 0.005744 0.396489 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ce",
"Al",
"O"
],
"chemical_system": "Al-Ce-O",
"density": 5.421423147658405,
"density_atomic": 0.06457207311084191,
"volume": 929.194264786982,
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"formula_full": "Ce16 Al8 O36",
"formula_reduced": "Ce4Al2O9",
"formula_anonymous": "A2B4C9",
"energy": -522.73154341,
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"updated_at": "2021-11-28T01:37:15.416000Z",
"spacegroup": 14
},
{
"id": "mp-10126",
"created_at": "2022-09-04T14:45:52.815089Z",
"structure_string": "V10 Si2 B4\n1.0\n-2.889478 2.889478 5.384877\n2.889478 -2.889478 5.384877\n2.889478 2.889478 -5.384877\nV Si B\n10 2 4\ndirect\n0.532870 0.693076 0.500000 V\n0.032870 0.532870 0.839794 V\n0.693076 0.193076 0.160206 V\n0.967130 0.467130 0.160206 V\n0.193076 0.032870 0.500000 V\n0.467130 0.306924 0.500000 V\n0.806924 0.967130 0.500000 V\n0.306924 0.806924 0.839794 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.614916 0.114916 0.729832 B\n0.114916 0.385084 0.500000 B\n0.885084 0.614916 0.500000 B\n0.385084 0.885084 0.270168 B\n",
"nsites": 16,
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"elements": [
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"Si",
"B"
],
"chemical_system": "B-Si-V",
"density": 5.62173769763454,
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"formula_full": "V10 Si2 B4",
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"spacegroup": 140
},
{
"id": "mp-1245252",
"created_at": "2022-09-04T14:45:52.871164Z",
"structure_string": "Sb50 N50\n1.0\n16.072685 0.407545 0.416191\n0.405103 15.750269 0.086095\n0.418198 0.092300 15.932082\nSb N\n50 50\ndirect\n0.517153 0.222683 0.704309 Sb\n0.485154 0.459371 0.464181 Sb\n0.570591 0.549850 0.276623 Sb\n0.628389 0.742524 0.421199 Sb\n0.304126 0.027629 0.350328 Sb\n0.881620 0.283040 0.313385 Sb\n0.165245 0.894897 0.713531 Sb\n0.837345 0.080875 0.450786 Sb\n0.686286 0.151784 0.365492 Sb\n0.189440 0.279997 0.602275 Sb\n0.395125 0.422600 0.292406 Sb\n0.536228 0.738653 0.272183 Sb\n0.529225 0.351672 0.137311 Sb\n0.616268 0.955670 0.375520 Sb\n0.250869 0.768385 0.601922 Sb\n0.354393 0.297697 0.827407 Sb\n0.843580 0.521746 0.490985 Sb\n0.673773 0.147568 0.633262 Sb\n0.317897 0.164817 0.662685 Sb\n0.225193 0.953014 0.517320 Sb\n0.976317 0.804772 0.352614 Sb\n0.206602 0.502140 0.531198 Sb\n0.308811 0.178038 0.212617 Sb\n0.110483 0.143362 0.431866 Sb\n0.736642 0.261203 0.222446 Sb\n0.080462 0.761138 0.489599 Sb\n0.664856 0.526037 0.070449 Sb\n0.737902 0.311362 0.603488 Sb\n0.721534 0.358918 0.376105 Sb\n0.737656 0.941246 0.493608 Sb\n0.087588 0.071002 0.200352 Sb\n0.067650 0.586490 0.439064 Sb\n0.934762 0.988079 0.320721 Sb\n0.307732 0.260804 0.418896 Sb\n0.256883 0.621674 0.405069 Sb\n0.592767 0.403568 0.678581 Sb\n0.656744 0.565329 0.470684 Sb\n0.376933 0.388823 0.657152 Sb\n0.448908 0.722374 0.433285 Sb\n0.494444 0.295666 0.389188 Sb\n0.565715 0.345468 0.912202 Sb\n0.726505 0.347705 0.018580 Sb\n0.499519 0.515036 0.030786 Sb\n0.724818 0.260576 0.783777 Sb\n0.769944 0.526374 0.327162 Sb\n0.141877 0.232920 0.267359 Sb\n0.902703 0.737970 0.511789 Sb\n0.438127 0.893210 0.511376 Sb\n0.332652 0.940242 0.699249 Sb\n0.218889 0.455422 0.354146 Sb\n0.914760 0.475186 0.710232 N\n0.079937 0.401667 0.075374 N\n0.606175 0.306138 0.041572 N\n0.559090 0.485739 0.150984 N\n0.373025 0.880005 0.983813 N\n0.986667 0.586219 0.889995 N\n0.928697 0.878886 0.034292 N\n0.124259 0.699153 0.126648 N\n0.925389 0.415157 0.746660 N\n0.705930 0.994890 0.074675 N\n0.765856 0.524040 0.845659 N\n0.161890 0.618231 0.708919 N\n0.676008 0.616723 0.683418 N\n0.015757 0.405595 0.051850 N\n0.198551 0.046459 0.429172 N\n0.780909 0.554455 0.905279 N\n0.320408 0.925924 0.970023 N\n0.824899 0.989949 0.757717 N\n0.634133 0.058852 0.304754 N\n0.309934 0.581192 0.146295 N\n0.045879 0.053430 0.319208 N\n0.907146 0.398424 0.240231 N\n0.966133 0.441643 0.252601 N\n0.891237 0.851424 0.087786 N\n0.320327 0.290688 0.600744 N\n0.692163 0.834357 0.828011 N\n0.304036 0.197273 0.784264 N\n0.334215 0.156877 0.337541 N\n0.103439 0.672167 0.188772 N\n0.883241 0.005149 0.721085 N\n0.142228 0.547585 0.710816 N\n0.344301 0.973247 0.466395 N\n0.918043 0.236283 0.972110 N\n0.742737 0.629273 0.690990 N\n0.012386 0.614926 0.946073 N\n0.179500 0.691969 0.708976 N\n0.498542 0.334083 0.631260 N\n0.359539 0.843178 0.610015 N\n0.939532 0.195755 0.025342 N\n0.713179 0.767200 0.840787 N\n0.461528 0.519798 0.346860 N\n0.200251 0.225308 0.486466 N\n0.929981 0.609512 0.490447 N\n0.595069 0.302793 0.773327 N\n0.691706 0.348562 0.893932 N\n0.203341 0.106270 0.237942 N\n0.314213 0.643481 0.177843 N\n0.224383 0.995591 0.643487 N\n0.740368 0.052484 0.056869 N\n0.019979 0.486976 0.259738 N\n",
"nsites": 100,
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"elements": [
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"N"
],
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"density": 2.7986767693631354,
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"volume": 4027.7232398056544,
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"formula_full": "Sb50 N50",
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"energy": -599.96608507,
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},
{
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