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{
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"results": [
{
"id": "mp-1244903",
"created_at": "2022-09-04T14:45:52.663947Z",
"structure_string": "Ga50 N50\n1.0\n13.878533 0.425016 -0.124185\n0.438814 13.665326 0.715885\n-0.196529 0.719906 12.014857\nGa N\n50 50\ndirect\n0.593405 0.689963 0.966990 Ga\n0.753344 0.915987 0.437685 Ga\n0.614499 0.674910 0.575187 Ga\n0.842072 0.890963 0.829278 Ga\n0.161652 0.281152 0.967440 Ga\n0.607508 0.967053 0.950811 Ga\n0.954285 0.895301 0.279680 Ga\n0.531883 0.637891 0.247694 Ga\n0.066260 0.601770 0.163172 Ga\n0.105791 0.898119 0.150352 Ga\n0.769409 0.391817 0.514619 Ga\n0.764219 0.032937 0.655636 Ga\n0.290269 0.190726 0.820038 Ga\n0.043724 0.230709 0.789104 Ga\n0.935688 0.407231 0.752321 Ga\n0.149471 0.765670 0.699977 Ga\n0.885699 0.231626 0.554715 Ga\n0.190817 0.732386 0.090645 Ga\n0.902557 0.486741 0.938270 Ga\n0.730197 0.609468 0.106506 Ga\n0.981226 0.676689 0.340881 Ga\n0.783317 0.580624 0.606520 Ga\n0.908997 0.501231 0.190051 Ga\n0.116470 0.871208 0.506959 Ga\n0.995501 0.071438 0.722116 Ga\n0.285459 0.910558 0.098982 Ga\n0.739978 0.805159 0.001753 Ga\n0.175632 0.057001 0.965388 Ga\n0.637373 0.110333 0.785582 Ga\n0.380233 0.693478 0.105480 Ga\n0.624333 0.528163 0.432259 Ga\n0.785032 0.805129 0.637992 Ga\n0.817684 0.948304 0.131408 Ga\n0.823695 0.749670 0.224197 Ga\n0.995297 0.007580 0.987326 Ga\n0.968940 0.000523 0.516211 Ga\n0.782378 0.571312 0.325987 Ga\n0.937553 0.511055 0.451357 Ga\n0.787123 0.084822 0.908715 Ga\n0.677022 0.740375 0.380668 Ga\n0.454683 0.876855 0.005475 Ga\n0.106863 0.897886 0.841727 Ga\n0.157127 0.584534 0.814500 Ga\n0.084921 0.468704 0.984139 Ga\n0.019626 0.356256 0.556207 Ga\n0.444998 0.859542 0.258371 Ga\n0.627144 0.914071 0.237878 Ga\n0.137246 0.418456 0.723070 Ga\n0.670122 0.684540 0.773956 Ga\n0.942018 0.794832 0.509463 Ga\n0.733404 0.363153 0.856281 N\n0.883856 0.092189 0.601465 N\n0.296431 0.661799 0.437982 N\n0.931624 0.661618 0.725346 N\n0.406635 0.656271 0.683845 N\n0.384400 0.068020 0.359064 N\n0.225256 0.251495 0.501987 N\n0.972173 0.749198 0.933467 N\n0.511462 0.070019 0.573281 N\n0.653951 0.162106 0.374355 N\n0.307905 0.067969 0.383882 N\n0.174623 0.284841 0.788783 N\n0.891137 0.936510 0.411929 N\n0.229817 0.631045 0.472363 N\n0.388234 0.599931 0.752505 N\n0.386096 0.288424 0.294698 N\n0.827645 0.521489 0.053737 N\n0.561451 0.771503 0.280433 N\n0.780215 0.229448 0.154641 N\n0.341944 0.488088 0.106157 N\n0.968940 0.701653 0.015712 N\n0.292859 0.287362 0.518609 N\n0.026852 0.183608 0.190721 N\n0.870046 0.045034 0.031679 N\n0.289182 0.068408 0.631835 N\n0.486770 0.339023 0.650927 N\n0.628935 0.418180 0.128741 N\n0.510940 0.333216 0.564479 N\n0.677764 0.402381 0.796490 N\n0.406027 0.890848 0.763080 N\n0.338076 0.852012 0.765848 N\n0.867286 0.462095 0.609882 N\n0.517395 0.990022 0.563813 N\n0.134300 0.393239 0.323922 N\n0.434356 0.345722 0.964005 N\n0.644055 0.392947 0.219125 N\n0.507754 0.359268 0.934226 N\n0.374021 0.127378 0.111977 N\n0.004331 0.620152 0.747490 N\n0.185931 0.450185 0.336824 N\n0.733009 0.222858 0.080583 N\n0.614271 0.146143 0.297843 N\n0.278550 0.444164 0.126572 N\n0.968773 0.961335 0.834285 N\n0.985700 0.247117 0.141906 N\n0.222599 0.026743 0.633204 N\n0.466952 0.738981 0.991497 N\n0.446101 0.123609 0.073601 N\n0.685891 0.924259 0.088489 N\n0.455837 0.306094 0.257166 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 3.064031693872914,
"density_atomic": 0.044075232945969094,
"volume": 2268.8479065462434,
"volume_molar": 13.663321456252804,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -562.38605136,
"energy_per_atom": -5.6238605136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.33605136,
"band_gap": 0.0716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.601000Z",
"spacegroup": 1
},
{
"id": "mp-850985",
"created_at": "2022-09-04T14:45:53.363774Z",
"structure_string": "Li4 Fe4 P8 H4 O28\n1.0\n6.571730 0.000000 0.000000\n-1.818714 -8.554242 0.000000\n-3.195601 0.605583 -9.400026\nLi Fe P H O\n4 4 8 4 28\ndirect\n0.281500 0.031234 0.373086 Li\n0.718500 0.968766 0.626914 Li\n0.323065 0.508898 0.878464 Li\n0.676935 0.491102 0.121536 Li\n0.164598 0.414380 0.310539 Fe\n0.391758 0.972797 0.774476 Fe\n0.835402 0.585620 0.689461 Fe\n0.608242 0.027203 0.225524 Fe\n0.211283 0.246140 0.638816 P\n0.788717 0.753860 0.361184 P\n0.232632 0.706169 0.554559 P\n0.259383 0.231794 0.073473 P\n0.767368 0.293831 0.445441 P\n0.740617 0.768206 0.926527 P\n0.173152 0.742341 0.127452 P\n0.826848 0.257659 0.872548 P\n0.556191 0.692152 0.485902 H\n0.600128 0.214544 0.003713 H\n0.443809 0.307848 0.514098 H\n0.399872 0.785456 0.996287 H\n0.286793 0.240276 0.499823 O\n0.629332 0.124137 0.424984 O\n0.855748 0.922460 0.320495 O\n0.629228 0.637609 0.249867 O\n0.144252 0.077540 0.679505 O\n0.664908 0.135784 0.758143 O\n0.370668 0.875863 0.575016 O\n0.713207 0.759724 0.500177 O\n0.012516 0.694754 0.421288 O\n0.837787 0.335004 0.314180 O\n0.342934 0.591534 0.500730 O\n0.029424 0.172908 0.943843 O\n0.791116 0.782177 0.784866 O\n0.403229 0.114344 0.059402 O\n0.657066 0.408466 0.499270 O\n0.162213 0.664996 0.685820 O\n0.987484 0.305246 0.578712 O\n0.596771 0.885656 0.940598 O\n0.208884 0.217823 0.215134 O\n0.970576 0.827092 0.056157 O\n0.260061 0.714620 0.000934 O\n0.639474 0.604862 0.950350 O\n0.370772 0.362391 0.750133 O\n0.913484 0.413876 0.822563 O\n0.335092 0.864216 0.241857 O\n0.086516 0.586124 0.177437 O\n0.360526 0.395138 0.049650 O\n0.739939 0.285380 0.999066 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.9882439565344425,
"density_atomic": 0.09083452262337117,
"volume": 528.4334481397923,
"volume_molar": 6.629792931229145,
"formula_full": "Li4 Fe4 P8 H4 O28",
"formula_reduced": "LiFeP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -348.44386189,
"energy_per_atom": -7.2592471227083335,
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"energy_uncorrected": -320.18386189,
"band_gap": 4.0674,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.952000Z",
"spacegroup": 2
},
{
"id": "mp-1521569",
"created_at": "2022-09-04T14:45:57.243135Z",
"structure_string": "Ba2 Ca2 Ce2 Hf2 O12\n1.0\n5.949411 0.001665 -0.016191\n0.000066 6.010817 -0.015207\n-0.023820 -0.022350 8.497271\nBa Ca Ce Hf O\n2 2 2 2 12\ndirect\n0.506053 0.529522 0.250191 Ba\n0.493947 0.470478 0.749809 Ba\n0.992978 0.036012 0.252721 Ca\n0.007022 0.963988 0.747279 Ca\n-0.000000 0.500000 -0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.500000 -0.000000 -0.000000 Hf\n-0.000000 0.500000 0.500000 Hf\n0.215751 0.195238 0.939466 O\n0.280470 0.702952 0.526988 O\n0.784249 0.804762 0.060534 O\n0.719530 0.297048 0.473012 O\n0.296950 0.720580 0.967654 O\n0.190684 0.211548 0.557301 O\n0.703050 0.279420 0.032346 O\n0.809316 0.788452 0.442699 O\n0.397072 0.003469 0.239351 O\n0.061811 0.437696 0.260321 O\n0.602928 0.996531 0.760649 O\n0.938189 0.562304 0.739679 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Ce",
"Hf",
"O"
],
"chemical_system": "Ba-Ca-Ce-Hf-O",
"density": 6.4703159004804345,
"density_atomic": 0.0658186926849645,
"volume": 303.865044778818,
"volume_molar": 9.149590358508725,
"formula_full": "Ba2 Ca2 Ce2 Hf2 O12",
"formula_reduced": "BaCaCeHfO6",
"formula_anonymous": "ABCDE6",
"energy": -172.00209059,
"energy_per_atom": -8.6001045295,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -163.75809059,
"band_gap": 2.195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.880000Z",
"spacegroup": 2
},
{
"id": "mp-1234234",
"created_at": "2022-09-04T14:45:55.884268Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.664817 -0.019291 -2.468630\n-2.855415 8.823996 -1.593473\n0.086996 -0.280921 9.595844\nSr Mg Te O\n6 1 8 22\ndirect\n0.281888 0.045936 0.151476 Sr\n0.772031 0.966926 0.883884 Sr\n0.828615 0.068860 0.304524 Sr\n0.100349 0.937777 0.640807 Sr\n0.305450 0.505821 0.614364 Sr\n0.701281 0.484451 0.384054 Sr\n0.387134 0.864124 0.864775 Mg\n0.079898 0.363293 0.206309 Te\n0.925184 0.644411 0.790309 Te\n0.049633 0.276092 0.785718 Te\n0.953217 0.716399 0.198603 Te\n0.502083 0.722708 0.096459 Te\n0.537386 0.290550 0.954050 Te\n0.474229 0.804079 0.472096 Te\n0.544051 0.207672 0.571011 Te\n0.998737 0.533818 0.647005 O\n0.004365 0.463383 0.354681 O\n0.412082 0.589595 0.392898 O\n0.601276 0.422593 0.631697 O\n0.849204 0.202042 0.097452 O\n0.140030 0.822169 0.869863 O\n0.745368 0.171454 0.712957 O\n0.296701 0.861446 0.334281 O\n0.367661 0.798058 0.628999 O\n0.614211 0.193877 0.399818 O\n0.029477 0.174030 0.587859 O\n0.928576 0.813125 0.379106 O\n0.474054 0.287452 0.125715 O\n0.524919 0.714385 0.892529 O\n0.507798 0.939726 0.094130 O\n0.432742 0.075196 0.840674 O\n0.939307 0.882062 0.110317 O\n0.060139 0.112126 0.870976 O\n0.189246 0.246022 0.322410 O\n0.796937 0.748430 0.667175 O\n0.703645 0.569419 0.120004 O\n0.332762 0.351922 0.834349 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.9504983619303955,
"density_atomic": 0.05736734740164815,
"volume": 644.9661989938373,
"volume_molar": 10.497506042656916,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -226.72194116,
"energy_per_atom": -6.127620031351351,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -211.60794116,
"band_gap": 1.1464999999999996,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:11.056000Z",
"spacegroup": 1
},
{
"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,
"nelements": 2,
"elements": [
"Sb",
"N"
],
"chemical_system": "N-Sb",
"density": 2.7986767693631354,
"density_atomic": 0.024827922388437295,
"volume": 4027.7232398056544,
"volume_molar": 24.255516292432887,
"formula_full": "Sb50 N50",
"formula_reduced": "SbN",
"formula_anonymous": "AB",
"energy": -599.96608507,
"energy_per_atom": -5.9996608507,
"energy_above_hull": null,
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"energy_uncorrected": -581.91608507,
"band_gap": 0.298,
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"updated_at": "2021-11-28T01:37:11.776000Z",
"spacegroup": 1
},
{
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.181000Z",
"spacegroup": 7
}
]
}