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{
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"results": [
{
"id": "mp-1212154",
"created_at": "2022-09-04T14:47:57.588341Z",
"structure_string": "La46 Cd8 Ir14\n1.0\n5.093696 -8.822540 0.000000\n5.093696 8.822540 0.000000\n0.000000 0.000000 23.092349\nLa Cd Ir\n46 8 14\ndirect\n0.206779 0.413557 0.718868 La\n0.206779 0.793221 0.718868 La\n0.793221 0.586443 0.218868 La\n0.586443 0.793221 0.718868 La\n0.793221 0.206779 0.218868 La\n0.413557 0.206779 0.218868 La\n0.793216 0.586431 0.947755 La\n0.793216 0.206784 0.947755 La\n0.206784 0.413569 0.447755 La\n0.413569 0.206784 0.947755 La\n0.206784 0.793216 0.447755 La\n0.586431 0.793216 0.447755 La\n0.208330 0.416661 0.990420 La\n0.208330 0.791670 0.990420 La\n0.791670 0.583339 0.490420 La\n0.583339 0.791670 0.990420 La\n0.791670 0.208330 0.490420 La\n0.416661 0.208330 0.490420 La\n0.872248 0.744495 0.634973 La\n0.872248 0.127752 0.634973 La\n0.127752 0.255505 0.134973 La\n0.255505 0.127752 0.634973 La\n0.127752 0.872248 0.134973 La\n0.744495 0.872248 0.134973 La\n0.460500 0.921000 0.855646 La\n0.460500 0.539500 0.855646 La\n0.539500 0.079000 0.355646 La\n0.079000 0.539500 0.855646 La\n0.539500 0.460500 0.355646 La\n0.921000 0.460500 0.355646 La\n0.000000 0.000000 0.999725 La\n0.000000 0.000000 0.499725 La\n0.459872 0.919744 0.585776 La\n0.459872 0.540128 0.585776 La\n0.540128 0.080256 0.085776 La\n0.080256 0.540128 0.585776 La\n0.540128 0.459872 0.085776 La\n0.919744 0.459872 0.085776 La\n0.796089 0.592178 0.781754 La\n0.796089 0.203911 0.781754 La\n0.203911 0.407822 0.281754 La\n0.407822 0.203911 0.781754 La\n0.203911 0.796089 0.281754 La\n0.592178 0.796089 0.281754 La\n0.666667 0.333333 0.646429 La\n0.333333 0.666667 0.146429 La\n0.000000 0.000000 0.749615 Cd\n0.000000 0.000000 0.249615 Cd\n0.106103 0.212207 0.862916 Cd\n0.106103 0.893897 0.862916 Cd\n0.893897 0.787793 0.362916 Cd\n0.787793 0.893897 0.862916 Cd\n0.893897 0.106103 0.362916 Cd\n0.212207 0.106103 0.362916 Cd\n0.519854 0.039708 0.710753 Ir\n0.519854 0.480146 0.710753 Ir\n0.480146 0.960292 0.210752 Ir\n0.960292 0.480146 0.710753 Ir\n0.480146 0.519854 0.210752 Ir\n0.039708 0.519854 0.210752 Ir\n0.666667 0.333333 0.865604 Ir\n0.333333 0.666667 0.365604 Ir\n0.144314 0.288628 0.563061 Ir\n0.144314 0.855686 0.563061 Ir\n0.855686 0.711372 0.063061 Ir\n0.711372 0.855686 0.563061 Ir\n0.855686 0.144314 0.063061 Ir\n0.288628 0.144314 0.063061 Ir\n",
"nsites": 68,
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"elements": [
"La",
"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-La",
"density": 7.984613499199152,
"density_atomic": 0.03276303656443818,
"volume": 2075.5096941719044,
"volume_molar": 18.380899304482,
"formula_full": "La46 Cd8 Ir14",
"formula_reduced": "La23Cd4Ir7",
"formula_anonymous": "A4B7C23",
"energy": -392.91897972,
"energy_per_atom": -5.77822029,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -392.91897972,
"band_gap": 0.0,
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"total_magnetization": 0.3733215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.972000Z",
"spacegroup": 186
},
{
"id": "mp-1219762",
"created_at": "2022-09-04T14:47:57.590594Z",
"structure_string": "Rb6 Na2 Nb4 O6 F20\n1.0\n0.000000 -6.113269 0.000000\n9.007277 3.056634 -5.759252\n9.006480 -3.056634 6.580653\nRb Na Nb O F\n6 2 4 6 20\ndirect\n0.888901 0.670282 0.882467 Rb\n0.101086 0.329718 0.117533 Rb\n0.338094 0.790674 0.124064 Rb\n0.671485 0.209326 0.875936 Rb\n0.266207 0.140738 0.593163 Rb\n0.718632 0.859262 0.406837 Rb\n0.988119 0.000000 0.000000 Na\n0.001068 0.500000 0.500000 Na\n0.649105 0.558640 0.262936 Nb\n0.353401 0.441360 0.737064 Nb\n0.560907 0.910958 0.749413 Nb\n0.399362 0.089042 0.250587 Nb\n0.513232 0.389198 0.368774 O\n0.492808 0.610802 0.631226 O\n0.982576 0.341970 0.381753 O\n0.022358 0.658030 0.618247 O\n0.382159 0.881075 0.654177 O\n0.155261 0.118925 0.345823 O\n0.422759 0.727898 0.881428 F\n0.576289 0.272102 0.118572 F\n0.401016 0.621256 0.353759 F\n0.867609 0.621547 0.354165 F\n0.600228 0.378453 0.645835 F\n0.133520 0.378744 0.646241 F\n0.766607 0.952069 0.872429 F\n0.314468 0.952731 0.873445 F\n0.235182 0.047269 0.126555 F\n0.686967 0.047931 0.127571 F\n0.477391 0.548262 0.140048 F\n0.931985 0.548660 0.138963 F\n0.522289 0.451340 0.861037 F\n0.069177 0.451738 0.859952 F\n0.724337 0.108047 0.657545 F\n0.273835 0.891953 0.342455 F\n0.817696 0.771919 0.140830 F\n0.186607 0.228081 0.859170 F\n0.846989 0.882687 0.653386 F\n0.617688 0.117313 0.346614 F\n",
"nsites": 38,
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"elements": [
"Rb",
"Na",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Rb",
"density": 3.437080767523963,
"density_atomic": 0.05592715027296308,
"volume": 679.4553238370592,
"volume_molar": 10.767830527047773,
"formula_full": "Rb6 Na2 Nb4 O6 F20",
"formula_reduced": "Rb3NaNb2O3F10",
"formula_anonymous": "AB2C3D3E10",
"energy": -229.97109469,
"energy_per_atom": -6.051870912894737,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:19.467000Z",
"spacegroup": 5
},
{
"id": "mp-1183068",
"created_at": "2022-09-04T14:47:57.594213Z",
"structure_string": "Ac2 Cd1 Ga1\n1.0\n0.000000 4.010801 4.010801\n4.010801 0.000000 4.010801\n4.010801 4.010801 0.000000\nAc Cd Ga\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
"Ac",
"Cd",
"Ga"
],
"chemical_system": "Ac-Cd-Ga",
"density": 8.186049500286272,
"density_atomic": 0.030998212562817123,
"volume": 129.0396983985479,
"volume_molar": 19.427380684600053,
"formula_full": "Ac2 Cd1 Ga1",
"formula_reduced": "Ac2CdGa",
"formula_anonymous": "ABC2",
"energy": -13.6000608,
"energy_per_atom": -3.4000152,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:14.447000Z",
"spacegroup": 225
},
{
"id": "mp-616597",
"created_at": "2022-09-04T14:47:57.597183Z",
"structure_string": "Re4 Hg4 O16\n1.0\n5.202787 0.000000 0.000000\n0.000000 5.825104 0.000000\n0.000000 5.414139 14.633875\nRe Hg O\n4 4 16\ndirect\n0.642189 0.141147 0.344047 Re\n0.357811 0.858853 0.655953 Re\n0.142189 0.858853 0.155953 Re\n0.857811 0.141147 0.844047 Re\n0.327335 0.605005 0.937954 Hg\n0.172665 0.605005 0.437954 Hg\n0.827335 0.394995 0.562046 Hg\n0.672665 0.394995 0.062046 Hg\n0.516502 0.841165 0.369106 O\n0.483498 0.158835 0.630894 O\n0.073620 0.681479 0.269741 O\n0.016502 0.158835 0.130894 O\n0.513274 0.281968 0.417083 O\n0.526053 0.111086 0.861475 O\n0.986726 0.281968 0.917083 O\n0.573620 0.318521 0.230259 O\n0.983498 0.841165 0.869106 O\n0.973947 0.111086 0.361475 O\n0.473947 0.888914 0.138525 O\n0.926380 0.318521 0.730259 O\n0.026053 0.888914 0.638525 O\n0.426380 0.681479 0.769741 O\n0.013274 0.718032 0.082917 O\n0.486726 0.718032 0.582917 O\n",
"nsites": 24,
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"elements": [
"Re",
"Hg",
"O"
],
"chemical_system": "Hg-O-Re",
"density": 6.751320460189721,
"density_atomic": 0.05411431566551259,
"volume": 443.50556234226497,
"volume_molar": 11.128553851116978,
"formula_full": "Re4 Hg4 O16",
"formula_reduced": "ReHgO4",
"formula_anonymous": "ABC4",
"energy": -172.38777965,
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"updated_at": "2021-11-28T01:38:20.653000Z",
"spacegroup": 14
},
{
"id": "mp-1205503",
"created_at": "2022-09-04T14:47:57.927459Z",
"structure_string": "Ta2 Sn4 S4\n1.0\n-1.658255 -2.872181 0.000000\n-1.658255 2.872181 0.000000\n0.000000 0.000000 -24.122756\nTa Sn S\n2 4 4\ndirect\n0.666667 0.333333 0.750000 Ta\n0.333333 0.666667 0.250000 Ta\n0.666667 0.333333 0.939741 Sn\n0.333333 0.666667 0.060259 Sn\n0.333333 0.666667 0.439741 Sn\n0.666667 0.333333 0.560259 Sn\n0.666667 0.333333 0.314898 S\n0.333333 0.666667 0.685102 S\n0.333333 0.666667 0.814898 S\n0.666667 0.333333 0.185102 S\n",
"nsites": 10,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "S-Sn-Ta",
"density": 6.9735587258570595,
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"volume": 229.7841348409121,
"volume_molar": 13.837924044267929,
"formula_full": "Ta2 Sn4 S4",
"formula_reduced": "Ta(SnS)2",
"formula_anonymous": "AB2C2",
"energy": -64.28716519,
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"updated_at": "2021-11-28T01:38:26.576000Z",
"spacegroup": 194
},
{
"id": "mp-1047946",
"created_at": "2022-09-04T14:47:57.604986Z",
"structure_string": "Ba4 Ca4 Fe4 F28\n1.0\n10.699772 0.000000 0.000000\n0.000000 5.705782 0.000000\n0.000000 0.264219 9.943887\nBa Ca Fe F\n4 4 4 28\ndirect\n0.335118 0.733775 0.507680 Ba\n0.835118 0.266225 0.992320 Ba\n0.664882 0.266225 0.492320 Ba\n0.164882 0.733775 0.007680 Ba\n0.414329 0.284030 0.827767 Ca\n0.914329 0.715970 0.672233 Ca\n0.085671 0.284030 0.327767 Ca\n0.585671 0.715970 0.172233 Ca\n0.626466 0.806933 0.805342 Fe\n0.373534 0.193067 0.194658 Fe\n0.873534 0.806933 0.305342 Fe\n0.126466 0.193067 0.694658 Fe\n0.409763 0.899094 0.101371 F\n0.025613 0.655749 0.368542 F\n0.712082 0.536374 0.728802 F\n0.287918 0.463626 0.271198 F\n0.461500 0.076556 0.353335 F\n0.795605 0.706676 0.477614 F\n0.775428 0.992416 0.741755 F\n0.961500 0.923444 0.146665 F\n0.474387 0.655749 0.868542 F\n0.212082 0.463626 0.771198 F\n0.090237 0.899094 0.601371 F\n0.590237 0.100906 0.898629 F\n0.275428 0.007584 0.758245 F\n0.961380 0.601980 0.877506 F\n0.538500 0.923444 0.646665 F\n0.038500 0.076556 0.853335 F\n0.224572 0.007584 0.258245 F\n0.909763 0.100906 0.398629 F\n0.461380 0.398020 0.622494 F\n0.974387 0.344251 0.631458 F\n0.038620 0.398020 0.122494 F\n0.724572 0.992416 0.241755 F\n0.538620 0.601980 0.377506 F\n0.295605 0.293324 0.022386 F\n0.204395 0.293324 0.522386 F\n0.704395 0.706676 0.977614 F\n0.525613 0.344251 0.131458 F\n0.787918 0.536374 0.228802 F\n",
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"Fe",
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],
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"density": 4.0070760890611465,
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"volume": 607.0799343800521,
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"formula_full": "Ba4 Ca4 Fe4 F28",
"formula_reduced": "BaCaFeF7",
"formula_anonymous": "ABCD7",
"energy": -246.0839782,
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"updated_at": "2021-11-28T01:38:24.899000Z",
"spacegroup": 14
},
{
"id": "mp-1211766",
"created_at": "2022-09-04T14:47:57.679148Z",
"structure_string": "Mn4 P12 H24 N4 O28\n1.0\n6.821385 0.000000 -3.441855\n-6.815401 0.000000 -6.619863\n0.000000 15.586674 0.000000\nMn P H N O\n4 12 24 4 28\ndirect\n0.096075 0.594988 0.171624 Mn\n0.903925 0.405012 0.828376 Mn\n0.403925 0.905012 0.671624 Mn\n0.596075 0.094988 0.328376 Mn\n0.348703 0.962052 0.148290 P\n0.651297 0.037948 0.851710 P\n0.151297 0.537948 0.648290 P\n0.848703 0.462052 0.351710 P\n0.805898 0.733233 0.067303 P\n0.194102 0.266767 0.932697 P\n0.694102 0.766767 0.567303 P\n0.305898 0.233233 0.432697 P\n0.441734 0.684360 0.329093 P\n0.558266 0.315640 0.670907 P\n0.058266 0.815640 0.829093 P\n0.941734 0.184360 0.170907 P\n0.286400 0.955554 0.503715 H\n0.713600 0.044446 0.496285 H\n0.213600 0.544446 0.003715 H\n0.786400 0.455554 0.996285 H\n0.981136 0.800691 0.310093 H\n0.018864 0.199309 0.689907 H\n0.518864 0.699309 0.810093 H\n0.481136 0.300691 0.189907 H\n0.565859 0.535127 0.808482 H\n0.434141 0.464873 0.191518 H\n0.934141 0.964873 0.308482 H\n0.065859 0.035127 0.691518 H\n0.113549 0.835518 0.545034 H\n0.886451 0.164482 0.454966 H\n0.386451 0.664482 0.045034 H\n0.613549 0.335518 0.954966 H\n0.922118 0.868121 0.402562 H\n0.077882 0.131879 0.597438 H\n0.577882 0.631879 0.902562 H\n0.422118 0.368121 0.097438 H\n0.127536 0.954740 0.356723 H\n0.872464 0.045260 0.643277 H\n0.372464 0.545260 0.856723 H\n0.627536 0.454740 0.143277 H\n0.989747 0.896701 0.343825 N\n0.010253 0.103299 0.656175 N\n0.510253 0.603299 0.843825 N\n0.489747 0.396701 0.156175 N\n0.849401 0.589662 0.091596 O\n0.150599 0.410338 0.908404 O\n0.650599 0.910338 0.591596 O\n0.349401 0.089662 0.408404 O\n0.526353 0.852757 0.327414 O\n0.473647 0.147243 0.672586 O\n0.973647 0.647243 0.827414 O\n0.026353 0.352757 0.172586 O\n0.184534 0.838676 0.185173 O\n0.815466 0.161324 0.814827 O\n0.315466 0.661324 0.685173 O\n0.684534 0.338676 0.314827 O\n0.141952 0.886160 0.743478 O\n0.858048 0.113840 0.256522 O\n0.358048 0.613840 0.243478 O\n0.641952 0.386160 0.756522 O\n0.931878 0.589059 0.287509 O\n0.068122 0.410941 0.712491 O\n0.568122 0.910941 0.787509 O\n0.431878 0.089059 0.212491 O\n0.249161 0.882269 0.550536 O\n0.750839 0.117731 0.449464 O\n0.250839 0.617731 0.050536 O\n0.749161 0.382269 0.949464 O\n0.869495 0.802626 0.514193 O\n0.130505 0.197374 0.485807 O\n0.630505 0.697374 0.014193 O\n0.369495 0.302626 0.985807 O\n",
"nsites": 72,
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"elements": [
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"H",
"N",
"O"
],
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"density": 1.7384366548545447,
"density_atomic": 0.06732318977049516,
"volume": 1069.468042816273,
"volume_molar": 8.945120961335142,
"formula_full": "Mn4 P12 H24 N4 O28",
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"energy": -462.11712416,
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"spacegroup": 14
},
{
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{
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