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{
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"results": [
{
"id": "mp-705194",
"created_at": "2022-09-04T14:40:25.791195Z",
"structure_string": "Mn16 Sn8 C80 Br8 O80\n1.0\n12.605288 0.000000 0.000000\n0.000000 16.794212 0.000000\n0.000000 5.408401 16.542480\nMn Sn C Br O\n16 8 80 8 80\ndirect\n0.171748 0.605690 0.339526 Mn\n0.943418 0.918225 0.337223 Mn\n0.443418 0.081775 0.162777 Mn\n0.828252 0.394310 0.660474 Mn\n0.328252 0.605690 0.839526 Mn\n0.161609 0.812631 0.078039 Mn\n0.697877 0.705306 0.320439 Mn\n0.802123 0.705306 0.820439 Mn\n0.338391 0.812631 0.578039 Mn\n0.197877 0.294694 0.179561 Mn\n0.838391 0.187369 0.921961 Mn\n0.302123 0.294694 0.679561 Mn\n0.556582 0.918225 0.837223 Mn\n0.671748 0.394310 0.160474 Mn\n0.056582 0.081775 0.662777 Mn\n0.661609 0.187369 0.421961 Mn\n0.623380 0.800137 0.764957 Sn\n0.055091 0.714310 0.213041 Sn\n0.876620 0.800137 0.264957 Sn\n0.123380 0.199863 0.735043 Sn\n0.944909 0.285690 0.786959 Sn\n0.444909 0.714310 0.713041 Sn\n0.376620 0.199863 0.235043 Sn\n0.555091 0.285690 0.286959 Sn\n0.054534 0.606541 0.403905 C\n0.401763 0.909132 0.588989 C\n0.170392 0.291338 0.286224 C\n0.192052 0.088163 0.619689 C\n0.514947 0.997746 0.882279 C\n0.792805 0.290228 0.928545 C\n0.753913 0.465801 0.577687 C\n0.281650 0.613579 0.266092 C\n0.329608 0.291338 0.786224 C\n0.707195 0.290228 0.428545 C\n0.454567 0.802701 0.514717 C\n0.746087 0.465801 0.077687 C\n0.514677 0.829069 0.925844 C\n0.610853 0.479303 0.193949 C\n0.718350 0.386421 0.733908 C\n0.635802 0.810501 0.294983 C\n0.268864 0.812047 0.151077 C\n0.731136 0.187953 0.848923 C\n0.599274 0.999454 0.742129 C\n0.400726 0.000546 0.257871 C\n0.445466 0.606541 0.903905 C\n0.389147 0.520697 0.806051 C\n0.598237 0.090868 0.411011 C\n0.864198 0.810501 0.794983 C\n0.829608 0.708662 0.713776 C\n0.775782 0.300168 0.639248 C\n0.807948 0.911837 0.380311 C\n0.218350 0.613579 0.766092 C\n0.985323 0.829069 0.425844 C\n0.292805 0.709772 0.571455 C\n0.774416 0.606512 0.336131 C\n0.900726 0.999454 0.242129 C\n0.231136 0.812047 0.651077 C\n0.741637 0.126326 0.506572 C\n0.110853 0.520697 0.306051 C\n0.253913 0.534199 0.922313 C\n0.274416 0.393488 0.163869 C\n0.225584 0.393488 0.663869 C\n0.045433 0.802701 0.014717 C\n0.573537 0.085485 0.210904 C\n0.224218 0.699832 0.360752 C\n0.425061 0.349369 0.640253 C\n0.954567 0.197299 0.985283 C\n0.098237 0.909132 0.088989 C\n0.889147 0.479303 0.693949 C\n0.485053 0.002254 0.117721 C\n0.758363 0.126326 0.006572 C\n0.759392 0.708433 0.921744 C\n0.073537 0.914515 0.289096 C\n0.781650 0.386421 0.233908 C\n0.259392 0.291567 0.578256 C\n0.099274 0.000546 0.757871 C\n0.574939 0.650631 0.359747 C\n0.901763 0.090868 0.911011 C\n0.545433 0.197299 0.485283 C\n0.768864 0.187953 0.348923 C\n0.240608 0.291567 0.078256 C\n0.074939 0.349369 0.140253 C\n0.554534 0.393459 0.096095 C\n0.426463 0.914515 0.789096 C\n0.135802 0.189499 0.205017 C\n0.692052 0.911837 0.880311 C\n0.364198 0.189499 0.705017 C\n0.670392 0.708662 0.213776 C\n0.246087 0.534199 0.422313 C\n0.724218 0.300168 0.139248 C\n0.926463 0.085485 0.710904 C\n0.241637 0.873674 0.993428 C\n0.725584 0.606512 0.836131 C\n0.945466 0.393459 0.596095 C\n0.014677 0.170931 0.574156 C\n0.275782 0.699832 0.860752 C\n0.207195 0.709772 0.071455 C\n0.985053 0.997746 0.382279 C\n0.258363 0.873674 0.493428 C\n0.925061 0.650631 0.859747 C\n0.307948 0.088163 0.119689 C\n0.014947 0.002254 0.617721 C\n0.485323 0.170931 0.074156 C\n0.740608 0.708433 0.421744 C\n0.817732 0.882304 0.119062 Br\n0.938225 0.621358 0.152284 Br\n0.317732 0.117696 0.380938 Br\n0.438225 0.378642 0.347716 Br\n0.182268 0.117696 0.880938 Br\n0.561775 0.621358 0.652284 Br\n0.061775 0.378642 0.847716 Br\n0.682268 0.882304 0.619062 Br\n0.003912 0.617647 0.885616 O\n0.725396 0.909305 0.410051 O\n0.905902 0.875134 0.777174 O\n0.225396 0.090695 0.089949 O\n0.486178 0.775482 0.981767 O\n0.621005 0.053084 0.684433 O\n0.703634 0.087120 0.057856 O\n0.016754 0.393986 0.553828 O\n0.490246 0.049307 0.910083 O\n0.234512 0.646791 0.063919 O\n0.647340 0.382199 0.777069 O\n0.423667 0.466072 0.786794 O\n0.986178 0.224518 0.518233 O\n0.594098 0.875134 0.277174 O\n0.818115 0.543384 0.347165 O\n0.378995 0.946916 0.315567 O\n0.405902 0.124866 0.722826 O\n0.121005 0.946916 0.815567 O\n0.352660 0.617801 0.222931 O\n0.765488 0.353209 0.936081 O\n0.681885 0.543384 0.847165 O\n0.758778 0.243282 0.123323 O\n0.094098 0.124866 0.222826 O\n0.266782 0.290691 0.014862 O\n0.647698 0.710652 0.149028 O\n0.655713 0.085856 0.240662 O\n0.181885 0.456616 0.652835 O\n0.265488 0.646791 0.563919 O\n0.147340 0.617801 0.722931 O\n0.977596 0.797293 0.972093 O\n0.923667 0.533928 0.713206 O\n0.160953 0.810687 0.694572 O\n0.203634 0.912880 0.442144 O\n0.939013 0.028822 0.908645 O\n0.983246 0.606014 0.446172 O\n0.516754 0.606014 0.946172 O\n0.522404 0.797293 0.472093 O\n0.706228 0.510362 0.524806 O\n0.734512 0.353209 0.436081 O\n0.509754 0.950693 0.089917 O\n0.076333 0.466072 0.286794 O\n0.996088 0.382353 0.114384 O\n0.741222 0.243282 0.623323 O\n0.318115 0.456616 0.152835 O\n0.206228 0.489638 0.975194 O\n0.147698 0.289348 0.350972 O\n0.009754 0.049307 0.410083 O\n0.296366 0.912880 0.942144 O\n0.503912 0.382353 0.614384 O\n0.990246 0.950693 0.589917 O\n0.878995 0.053084 0.184433 O\n0.852660 0.382199 0.277069 O\n0.796366 0.087120 0.557856 O\n0.483246 0.393986 0.053828 O\n0.344287 0.914144 0.759338 O\n0.241222 0.756718 0.876677 O\n0.439013 0.971178 0.591355 O\n0.576333 0.533928 0.213206 O\n0.733218 0.709309 0.985138 O\n0.513822 0.224518 0.018233 O\n0.352302 0.289348 0.850972 O\n0.793772 0.510362 0.024806 O\n0.844287 0.085856 0.740662 O\n0.496088 0.617647 0.385616 O\n0.022404 0.202707 0.027907 O\n0.560987 0.028822 0.408645 O\n0.274604 0.090695 0.589949 O\n0.477596 0.202707 0.527907 O\n0.233218 0.290691 0.514862 O\n0.258778 0.756718 0.376677 O\n0.660953 0.189313 0.805428 O\n0.339047 0.810687 0.194572 O\n0.013822 0.775482 0.481767 O\n0.155713 0.914144 0.259338 O\n0.774604 0.909305 0.910051 O\n0.852302 0.710652 0.649028 O\n0.060987 0.971178 0.091355 O\n0.766782 0.709309 0.485138 O\n0.293772 0.489638 0.475194 O\n0.839047 0.189313 0.305428 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"Sn",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Mn-O-Sn",
"density": 2.2327481895685652,
"density_atomic": 0.05482620764998812,
"volume": 3501.9748443250496,
"volume_molar": 10.98405492213778,
"formula_full": "Mn16 Sn8 C80 Br8 O80",
"formula_reduced": "Mn2SnC10BrO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1477.3976225600002,
"energy_per_atom": -7.694779284166668,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1391.47762256,
"band_gap": 2.9556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.299000Z",
"spacegroup": 14
},
{
"id": "mp-1058331",
"created_at": "2022-09-04T14:40:22.444987Z",
"structure_string": "Cs1 Se1\n1.0\n4.358173 0.000000 0.000000\n0.000000 4.358173 0.000000\n0.000000 0.000000 4.358173\nCs Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cs",
"Se"
],
"chemical_system": "Cs-Se",
"density": 4.250067658167773,
"density_atomic": 0.0241610941815425,
"volume": 82.77770803641292,
"volume_molar": 24.92495047927309,
"formula_full": "Cs1 Se1",
"formula_reduced": "CsSe",
"formula_anonymous": "AB",
"energy": -5.9549657400000005,
"energy_per_atom": -2.9774828700000002,
"energy_above_hull": null,
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"energy_uncorrected": -5.48296574,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0000339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.176000Z",
"spacegroup": 221
},
{
"id": "mp-7381",
"created_at": "2022-09-04T14:40:22.639630Z",
"structure_string": "Tb1 Mg3\n1.0\n0.000000 3.664100 3.664100\n3.664100 0.000000 3.664100\n3.664100 3.664100 0.000000\nTb Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Mg"
],
"chemical_system": "Mg-Tb",
"density": 3.9129668803715623,
"density_atomic": 0.04065631776515002,
"volume": 98.385693045442,
"volume_molar": 14.81231230724512,
"formula_full": "Tb1 Mg3",
"formula_reduced": "TbMg3",
"formula_anonymous": "AB3",
"energy": -9.75325952,
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"updated_at": "2021-11-28T01:34:47.263000Z",
"spacegroup": 225
},
{
"id": "mp-555076",
"created_at": "2022-09-04T14:40:22.450025Z",
"structure_string": "K4 Na4 Sn4 F24\n1.0\n6.098580 0.000000 0.000000\n0.000000 8.281653 0.000000\n0.000000 0.000000 12.030606\nK Na Sn F\n4 4 4 24\ndirect\n0.037624 0.755548 0.457780 K\n0.537624 0.255548 0.042220 K\n0.462376 0.755548 0.957780 K\n0.962376 0.255548 0.542220 K\n0.447052 0.501130 0.648835 Na\n0.552948 0.001130 0.351165 Na\n0.947052 0.001130 0.851165 Na\n0.052948 0.501130 0.148835 Na\n0.451432 0.999656 0.637020 Sn\n0.048568 0.999656 0.137020 Sn\n0.548568 0.499656 0.362980 Sn\n0.951432 0.499656 0.862980 Sn\n0.646480 0.269769 0.372524 F\n0.169388 0.063275 0.709591 F\n0.779142 0.958080 0.043424 F\n0.451572 0.730998 0.358871 F\n0.353520 0.769769 0.627476 F\n0.548428 0.230998 0.641129 F\n0.100893 0.455319 0.718126 F\n0.279142 0.458080 0.456576 F\n0.709426 0.536325 0.508581 F\n0.669388 0.563275 0.790409 F\n0.399107 0.455319 0.218126 F\n0.899107 0.955319 0.281874 F\n0.220858 0.458080 0.956576 F\n0.720858 0.958080 0.543424 F\n0.209426 0.036325 0.991419 F\n0.951572 0.230998 0.141129 F\n0.790574 0.536325 0.008581 F\n0.830612 0.563275 0.290409 F\n0.048428 0.730998 0.858871 F\n0.330612 0.063275 0.209591 F\n0.290574 0.036325 0.491419 F\n0.853520 0.269769 0.872524 F\n0.600893 0.955319 0.781874 F\n0.146480 0.769769 0.127476 F\n",
"nsites": 36,
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"elements": [
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"Na",
"Sn",
"F"
],
"chemical_system": "F-K-Na-Sn",
"density": 3.2224512075397165,
"density_atomic": 0.05924739254142608,
"volume": 607.621676765414,
"volume_molar": 10.16439796196818,
"formula_full": "K4 Na4 Sn4 F24",
"formula_reduced": "KNaSnF6",
"formula_anonymous": "ABCD6",
"energy": -180.4976592,
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"total_magnetization": 5.63e-05,
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"updated_at": "2021-11-28T01:34:54.581000Z",
"spacegroup": 33
},
{
"id": "mp-554651",
"created_at": "2022-09-04T14:40:22.451608Z",
"structure_string": "K6 Pu2 H12 O16\n1.0\n8.454355 0.000000 0.000000\n0.000000 7.620753 0.000000\n0.000000 3.535266 7.064900\nK Pu H O\n6 2 12 16\ndirect\n0.190654 0.086227 0.457158 K\n0.809346 0.913773 0.542842 K\n0.309346 0.086227 0.957158 K\n0.690654 0.913773 0.042842 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Pu\n0.500000 0.500000 0.500000 Pu\n0.976649 0.077849 0.129267 H\n0.476649 0.922151 0.370733 H\n0.527052 0.141459 0.326918 H\n0.027052 0.858541 0.173082 H\n0.201962 0.665893 0.681328 H\n0.472948 0.858541 0.673083 H\n0.798038 0.334107 0.318672 H\n0.298038 0.665893 0.181328 H\n0.701962 0.334107 0.818672 H\n0.523351 0.077849 0.629267 H\n0.023351 0.922151 0.870733 H\n0.972948 0.141459 0.826917 H\n0.997548 0.054021 0.766147 O\n0.194986 0.371076 0.076378 O\n0.305014 0.371076 0.576378 O\n0.431529 0.702645 0.578945 O\n0.694986 0.628924 0.423622 O\n0.931529 0.297355 0.921055 O\n0.805014 0.628924 0.923622 O\n0.908564 0.308577 0.296956 O\n0.068471 0.702645 0.078945 O\n0.568471 0.297355 0.421055 O\n0.408564 0.691423 0.203044 O\n0.091436 0.691423 0.703044 O\n0.002452 0.945979 0.233853 O\n0.502452 0.054021 0.266147 O\n0.497548 0.945979 0.733853 O\n0.591436 0.308577 0.796956 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Pu",
"H",
"O"
],
"chemical_system": "H-K-O-Pu",
"density": 3.6140663941478244,
"density_atomic": 0.0790893699888833,
"volume": 455.1812715799875,
"volume_molar": 7.6143491354735335,
"formula_full": "K6 Pu2 H12 O16",
"formula_reduced": "K3Pu(H3O4)2",
"formula_anonymous": "AB3C6D8",
"energy": -223.87121578,
"energy_per_atom": -6.218644882777777,
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"energy_uncorrected": -212.87921578,
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"updated_at": "2021-11-28T01:35:02.208000Z",
"spacegroup": 14
},
{
"id": "mp-32",
"created_at": "2022-09-04T14:40:25.796908Z",
"structure_string": "Ge2\n1.0\n0.000000 2.881431 2.881431\n2.881431 0.000000 2.881431\n2.881431 2.881431 0.000000\nGe\n2\ndirect\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Ge",
"density": 5.041970034757574,
"density_atomic": 0.04179990813257869,
"volume": 47.84699510957077,
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"formula_full": "Ge2",
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"formula_anonymous": "A",
"energy": -9.24605571,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:50.335000Z",
"spacegroup": 227
},
{
"id": "mp-19939",
"created_at": "2022-09-04T14:40:25.083976Z",
"structure_string": "La1 Co2 Ge2\n1.0\n-2.055410 2.055410 5.120383\n2.055410 -2.055410 5.120383\n2.055410 2.055410 -5.120383\nLa Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.636842 0.636842 0.000000 Ge\n0.363158 0.363158 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"Co",
"Ge"
],
"chemical_system": "Co-Ge-La",
"density": 7.715637309278689,
"density_atomic": 0.05778440366578717,
"volume": 86.52853854681875,
"volume_molar": 10.421740777720567,
"formula_full": "La1 Co2 Ge2",
"formula_reduced": "La(CoGe)2",
"formula_anonymous": "AB2C2",
"energy": -31.3543267,
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"updated_at": "2021-11-28T01:35:02.212000Z",
"spacegroup": 139
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{
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