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{
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"results": [
{
"id": "mp-9037",
"created_at": "2022-09-04T14:45:55.874753Z",
"structure_string": "Cs2 Pr2 S4\n1.0\n2.141529 -3.709236 0.000000\n2.141529 3.709236 0.000000\n0.000000 0.000000 16.188984\nCs Pr S\n2 2 4\ndirect\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.333333 0.666667 0.905984 S\n0.666667 0.333333 0.405984 S\n0.333333 0.666667 0.594016 S\n0.666667 0.333333 0.094016 S\n",
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"elements": [
"Cs",
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"S"
],
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"density": 4.36379824829008,
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"formula_full": "Cs2 Pr2 S4",
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{
"id": "mp-1028357",
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"structure_string": "Mg14 Ni1 Sb1\n1.0\n6.246886 -0.031508 0.000000\n-3.150729 5.457223 0.000000\n0.000000 0.000000 10.263583\nMg Ni Sb\n14 1 1\ndirect\n0.168425 0.334212 0.625000 Mg\n0.169276 0.834638 0.625000 Mg\n0.672877 0.337341 0.125000 Mg\n0.665042 0.331119 0.625000 Mg\n0.672877 0.835535 0.125000 Mg\n0.665042 0.833922 0.625000 Mg\n0.328991 0.173190 0.363130 Mg\n0.328991 0.173190 0.886870 Mg\n0.328991 0.655802 0.363130 Mg\n0.328991 0.655802 0.886870 Mg\n0.841818 0.170910 0.365472 Mg\n0.841818 0.170910 0.884528 Mg\n0.830876 0.665438 0.380060 Mg\n0.830876 0.665438 0.869940 Mg\n0.164373 0.332186 0.125000 Ni\n0.160735 0.830367 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"Ni",
"Sb"
],
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"density": 2.4784972268762586,
"density_atomic": 0.04586191956398055,
"volume": 348.8733169504363,
"volume_molar": 13.131026388022633,
"formula_full": "Mg14 Ni1 Sb1",
"formula_reduced": "Mg14NiSb",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:38:16.451000Z",
"spacegroup": 38
},
{
"id": "mp-1519795",
"created_at": "2022-09-04T14:47:26.627606Z",
"structure_string": "Sr1 Ca1 La1 Sb1 O6\n1.0\n0.000000 -4.301274 -4.301274\n4.301274 0.000000 -4.301274\n4.301274 -4.301274 0.000000\nSr Ca La Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.731655 0.268345 0.268345 O\n0.268345 0.731655 0.731655 O\n0.731655 0.268345 0.731655 O\n0.268345 0.731655 0.268345 O\n0.731655 0.731655 0.268345 O\n0.268345 0.268345 0.731655 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-La-O-Sb-Sr",
"density": 5.053542577453718,
"density_atomic": 0.06283168080913999,
"volume": 159.15537943949641,
"volume_molar": 9.584560976958574,
"formula_full": "Sr1 Ca1 La1 Sb1 O6",
"formula_reduced": "SrCaLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.19204433,
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"updated_at": "2021-11-28T01:38:09.577000Z",
"spacegroup": 216
},
{
"id": "mp-1234469",
"created_at": "2022-09-04T14:47:13.433399Z",
"structure_string": "Ho8 Mg1 Ge8 O28\n1.0\n6.828912 -0.000233 -0.062605\n-0.000233 6.828912 0.062605\n-0.126000 0.126000 12.963075\nHo Mg Ge O\n8 1 8 28\ndirect\n0.848081 0.630575 0.890520 Ho\n0.339070 0.877003 0.878427 Ho\n0.353083 0.148420 0.637484 Ho\n0.647925 0.115068 0.352802 Ho\n0.148420 0.353083 0.362516 Ho\n0.115068 0.647925 0.647198 Ho\n0.630575 0.848081 0.109480 Ho\n0.877003 0.339070 0.121573 Ho\n0.488800 0.488800 0.500000 Mg\n0.405607 0.341771 0.124066 Ge\n0.711905 0.603986 0.351845 Ge\n0.603986 0.711905 0.648155 Ge\n0.099456 0.832246 0.129277 Ge\n0.832246 0.099456 0.870723 Ge\n0.155902 0.879539 0.387936 Ge\n0.879539 0.155902 0.612064 Ge\n0.341771 0.405607 0.875934 Ge\n0.345360 0.190440 0.803503 O\n0.054983 0.963730 0.612129 O\n0.657758 0.191727 0.536166 O\n0.654675 0.939407 0.929830 O\n0.336522 0.066757 0.414245 O\n0.389759 0.848716 0.706368 O\n0.525037 0.584310 0.883865 O\n0.422879 0.485960 0.642479 O\n0.161206 0.766335 0.261643 O\n0.584310 0.525037 0.116135 O\n0.296858 0.296858 0.000000 O\n0.926858 0.021997 0.126225 O\n0.191727 0.657758 0.463834 O\n0.939407 0.654675 0.070170 O\n0.852142 0.312758 0.943495 O\n0.021997 0.926858 0.873775 O\n0.154204 0.568771 0.829380 O\n0.312758 0.852142 0.056505 O\n0.636603 0.817499 0.278253 O\n0.190440 0.345360 0.196497 O\n0.568771 0.154204 0.170620 O\n0.817499 0.636603 0.721747 O\n0.963730 0.054983 0.387871 O\n0.066757 0.336522 0.585755 O\n0.690907 0.690907 0.500000 O\n0.848716 0.389759 0.293632 O\n0.766335 0.161206 0.738357 O\n0.485960 0.422879 0.357521 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
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"Mg",
"Ge",
"O"
],
"chemical_system": "Ge-Ho-Mg-O",
"density": 6.519073221202511,
"density_atomic": 0.07445242556838176,
"volume": 604.4128133699176,
"volume_molar": 8.088575642802786,
"formula_full": "Ho8 Mg1 Ge8 O28",
"formula_reduced": "Ho8Mg(Ge2O7)4",
"formula_anonymous": "AB8C8D28",
"energy": -346.47558654,
"energy_per_atom": -7.699457478666667,
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"band_gap": 1.1222,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.082000Z",
"spacegroup": 5
},
{
"id": "mp-1520420",
"created_at": "2022-09-04T14:46:27.016473Z",
"structure_string": "Sr1 Pr1 Mg1 Bi1 O6\n1.0\n-0.000000 -4.089552 -4.089552\n4.089552 -0.000000 -4.089552\n4.089552 -4.089552 0.000000\nSr Pr Mg Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Mg\n0.000000 -0.000000 0.000000 Bi\n0.746309 0.253691 0.253691 O\n0.253691 0.746309 0.746309 O\n0.746309 0.253691 0.746309 O\n0.253691 0.746309 0.253691 O\n0.746309 0.746309 0.253691 O\n0.253691 0.253691 0.746309 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Pr-Sr",
"density": 6.771389020708829,
"density_atomic": 0.07310427931530959,
"volume": 136.79089779229636,
"volume_molar": 8.23774041191982,
"formula_full": "Sr1 Pr1 Mg1 Bi1 O6",
"formula_reduced": "SrPrMgBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.38609036,
"energy_per_atom": -6.738609036,
"energy_above_hull": null,
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"energy_uncorrected": -63.26409036,
"band_gap": 1.5384000000000002,
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"updated_at": "2021-11-28T01:37:38.169000Z",
"spacegroup": 216
},
{
"id": "mp-559754",
"created_at": "2022-09-04T14:45:39.189061Z",
"structure_string": "Fe4 Te4 W2 C20 O20\n1.0\n7.359323 0.000000 0.000000\n0.754219 9.795377 0.000000\n1.701950 1.912438 14.005516\nFe Te W C O\n4 4 2 20 20\ndirect\n0.716188 0.502132 0.230073 Fe\n0.283812 0.497868 0.769927 Fe\n0.647525 0.169714 0.135416 Fe\n0.352475 0.830286 0.864584 Fe\n0.908860 0.281664 0.196031 Te\n0.091140 0.718336 0.803969 Te\n0.550979 0.616469 0.819750 Te\n0.449021 0.383531 0.180250 Te\n0.607936 0.229878 0.334565 W\n0.392064 0.770122 0.665435 W\n0.557710 0.913002 0.872989 C\n0.443945 0.371144 0.721514 C\n0.561443 0.655313 0.576378 C\n0.099306 0.453356 0.709469 C\n0.442290 0.086998 0.127011 C\n0.301029 0.762746 0.985778 C\n0.620388 0.882711 0.637213 C\n0.788341 0.011855 0.140243 C\n0.698971 0.237254 0.014222 C\n0.280553 0.968455 0.636212 C\n0.227982 0.408493 0.884885 C\n0.719447 0.031545 0.363788 C\n0.776260 0.251577 0.436448 C\n0.438557 0.344687 0.423622 C\n0.556055 0.628856 0.278486 C\n0.772018 0.591507 0.115115 C\n0.900694 0.546644 0.290531 C\n0.211659 0.988145 0.859757 C\n0.379612 0.117289 0.362787 C\n0.223740 0.748423 0.563552 C\n0.193171 0.350030 0.961130 O\n0.879061 0.909902 0.142265 O\n0.730888 0.281464 0.934301 O\n0.777541 0.919193 0.383713 O\n0.128744 0.736635 0.506241 O\n0.542833 0.285382 0.692654 O\n0.657431 0.595804 0.523269 O\n0.688569 0.966536 0.881763 O\n0.806829 0.649970 0.038870 O\n0.311431 0.033464 0.118237 O\n0.342569 0.404196 0.476731 O\n0.978446 0.423917 0.672924 O\n0.120939 0.090098 0.857735 O\n0.250917 0.052739 0.379154 O\n0.269112 0.718536 0.065699 O\n0.222459 0.080807 0.616287 O\n0.749083 0.947261 0.620846 O\n0.021554 0.576083 0.327076 O\n0.457167 0.714618 0.307346 O\n0.871256 0.263365 0.493759 O\n",
"nsites": 50,
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"elements": [
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"Te",
"W",
"C",
"O"
],
"chemical_system": "C-Fe-O-Te-W",
"density": 2.7329623679632706,
"density_atomic": 0.04952356158275679,
"volume": 1009.6204392821597,
"volume_molar": 12.1601527990604,
"formula_full": "Fe4 Te4 W2 C20 O20",
"formula_reduced": "Fe2Te2W(CO)10",
"formula_anonymous": "AB2C2D10E10",
"energy": -385.40158671,
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"updated_at": "2021-11-28T01:37:15.827000Z",
"spacegroup": 2
},
{
"id": "mp-29397",
"created_at": "2022-09-04T14:46:57.371141Z",
"structure_string": "Si8 Te8 Pt8\n1.0\n6.223080 0.000000 0.000000\n0.000000 6.321168 0.000000\n0.000000 0.000000 12.632116\nSi Te Pt\n8 8 8\ndirect\n0.871054 0.333399 0.439066 Si\n0.371054 0.166601 0.560934 Si\n0.628946 0.666601 0.939066 Si\n0.371054 0.333399 0.060934 Si\n0.871054 0.166601 0.939066 Si\n0.628946 0.833399 0.439066 Si\n0.128946 0.666601 0.560934 Si\n0.128946 0.833399 0.060934 Si\n0.616977 0.083675 0.174655 Te\n0.883023 0.916325 0.674655 Te\n0.383023 0.583675 0.325345 Te\n0.883023 0.583675 0.174655 Te\n0.616977 0.416325 0.674655 Te\n0.116977 0.083675 0.325345 Te\n0.116977 0.416325 0.825345 Te\n0.383023 0.916325 0.825345 Te\n0.525472 0.312906 0.886363 Pt\n0.025472 0.187094 0.113637 Pt\n0.474528 0.812906 0.613637 Pt\n0.974528 0.687094 0.386363 Pt\n0.474528 0.687094 0.113637 Pt\n0.974528 0.812906 0.886363 Pt\n0.525472 0.187094 0.386363 Pt\n0.025472 0.312906 0.613637 Pt\n",
"nsites": 24,
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"elements": [
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"Te",
"Pt"
],
"chemical_system": "Pt-Si-Te",
"density": 9.377392325119255,
"density_atomic": 0.04829836393682519,
"volume": 496.9112417843444,
"volume_molar": 12.468622680215482,
"formula_full": "Si8 Te8 Pt8",
"formula_reduced": "SiTePt",
"formula_anonymous": "ABC",
"energy": -133.43515473,
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"updated_at": "2021-11-28T01:37:51.350000Z",
"spacegroup": 61
},
{
"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": [
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"N"
],
"chemical_system": "Ga-N",
"density": 3.064031693872914,
"density_atomic": 0.044075232945969094,
"volume": 2268.8479065462434,
"volume_molar": 13.663321456252804,
"formula_full": "Ga50 N50",
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