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{
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"results": [
{
"id": "mp-1078398",
"created_at": "2022-09-04T14:47:19.016285Z",
"structure_string": "Ce2 As2 O6\n1.0\n5.329352 0.000000 0.000000\n0.000000 4.409537 0.000000\n0.000000 1.634977 5.965962\nCe As O\n2 2 6\ndirect\n0.750000 0.663047 0.702010 Ce\n0.250000 0.336953 0.297990 Ce\n0.750000 0.920552 0.141417 As\n0.250000 0.079448 0.858583 As\n0.750000 0.336315 0.115495 O\n0.250000 0.663685 0.884505 O\n0.500903 0.805164 0.344547 O\n0.000903 0.194836 0.655453 O\n0.499097 0.194836 0.655453 O\n0.999097 0.805164 0.344547 O\n",
"nsites": 10,
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"elements": [
"Ce",
"As",
"O"
],
"chemical_system": "As-Ce-O",
"density": 6.230832471975322,
"density_atomic": 0.07132669813611166,
"volume": 140.19995683687966,
"volume_molar": 8.443038746176136,
"formula_full": "Ce2 As2 O6",
"formula_reduced": "CeAsO3",
"formula_anonymous": "ABC3",
"energy": -78.36076696,
"energy_per_atom": -7.836076696000001,
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"updated_at": "2021-11-28T01:38:04.580000Z",
"spacegroup": 11
},
{
"id": "mp-759002",
"created_at": "2022-09-04T14:47:18.900009Z",
"structure_string": "K8 Li10 Fe4 O16\n1.0\n5.603636 0.000000 0.000000\n-0.060950 8.912602 0.000000\n-1.638597 -0.263318 10.755737\nK Li Fe O\n8 10 4 16\ndirect\n0.173395 0.994530 0.875264 K\n0.095193 0.741752 0.362747 K\n0.421615 0.508496 0.650511 K\n0.326342 0.259511 0.135657 K\n0.678287 0.728191 0.868849 K\n0.561688 0.536660 0.316459 K\n0.884131 0.252421 0.657261 K\n0.786989 0.964132 0.145603 K\n0.099789 0.754027 0.695629 Li\n0.274930 0.484070 0.925144 Li\n0.196987 0.988585 0.570891 Li\n0.403909 0.244039 0.804364 Li\n0.378451 0.971401 0.294896 Li\n0.592504 0.015637 0.698956 Li\n0.720646 0.508417 0.067130 Li\n0.801413 0.028699 0.432070 Li\n0.914302 0.253892 0.303995 Li\n0.953681 0.472375 0.492703 Li\n0.336741 0.217849 0.450292 Fe\n0.673367 0.797385 0.551566 Fe\n0.204512 0.718409 0.058719 Fe\n0.812798 0.270313 0.944216 Fe\n0.113384 0.283505 0.894563 O\n0.180898 0.702482 0.882253 O\n0.122366 0.058444 0.380988 O\n0.167270 0.398356 0.405110 O\n0.375533 0.188857 0.626649 O\n0.277552 0.913871 0.113407 O\n0.402446 0.820611 0.637581 O\n0.387591 0.554307 0.094266 O\n0.594034 0.416943 0.881781 O\n0.620621 0.208133 0.375043 O\n0.668989 0.099083 0.867059 O\n0.614441 0.836949 0.381281 O\n0.846655 0.613271 0.587865 O\n0.887422 0.952358 0.625255 O\n0.835947 0.298023 0.113175 O\n0.926814 0.682405 0.117938 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"K",
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-K-Li-O",
"density": 2.663320602420171,
"density_atomic": 0.07074064127916126,
"volume": 537.1735301358375,
"volume_molar": 8.512985818484514,
"formula_full": "K8 Li10 Fe4 O16",
"formula_reduced": "K4Li5(FeO4)2",
"formula_anonymous": "A2B4C5D8",
"energy": -208.71102958,
"energy_per_atom": -5.492395515263158,
"energy_above_hull": null,
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"energy_uncorrected": -188.69502958,
"band_gap": 0.0139999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9984117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.464000Z",
"spacegroup": 1
},
{
"id": "mp-1286090",
"created_at": "2022-09-04T14:47:18.907600Z",
"structure_string": "Li6 Fe4 O12\n1.0\n-0.912609 1.567538 -4.802095\n2.554788 -4.430199 0.092656\n-7.474035 -4.332012 -0.013656\nLi Fe O\n6 4 12\ndirect\n0.000031 0.250048 0.250148 Li\n0.000108 0.750111 0.750135 Li\n0.999144 0.750892 0.094937 Li\n0.999776 0.250554 0.599405 Li\n0.000229 0.249462 0.900790 Li\n0.000772 0.749118 0.405430 Li\n0.501501 0.249355 0.416716 Fe\n0.500801 0.748818 0.579962 Fe\n0.499164 0.751240 0.919943 Fe\n0.498516 0.250728 0.083111 Fe\n0.264945 0.551286 0.749927 O\n0.262007 0.051463 0.248524 O\n0.738133 0.448609 0.251421 O\n0.735048 0.948676 0.749874 O\n0.261046 0.492624 0.057362 O\n0.279608 0.983235 0.562570 O\n0.722276 0.519757 0.564577 O\n0.737558 0.005652 0.057018 O\n0.720361 0.516756 0.937392 O\n0.739091 0.007202 0.442553 O\n0.262314 0.494447 0.442871 O\n0.277571 0.979967 0.935336 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.6018161545808165,
"density_atomic": 0.10441455918323606,
"volume": 210.69858621336917,
"volume_molar": 5.767529745954112,
"formula_full": "Li6 Fe4 O12",
"formula_reduced": "Li3(FeO3)2",
"formula_anonymous": "A2B3C6",
"energy": -141.26840316,
"energy_per_atom": -6.421291052727272,
"energy_above_hull": null,
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"energy_uncorrected": -124.00040316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.749000Z",
"spacegroup": 10
},
{
"id": "mp-31132",
"created_at": "2022-09-04T14:47:18.915673Z",
"structure_string": "Hg8 O2 F12\n1.0\n3.963395 -6.864802 0.000000\n3.963395 6.864802 0.000000\n0.000000 0.000000 6.168161\nHg O F\n8 2 12\ndirect\n0.635448 0.817724 0.500265 Hg\n0.817724 0.635448 0.000265 Hg\n0.817724 0.182276 0.000265 Hg\n0.182276 0.817724 0.500265 Hg\n0.182276 0.364552 0.500265 Hg\n0.364552 0.182276 0.000265 Hg\n0.333333 0.666667 0.975919 Hg\n0.666667 0.333333 0.475919 Hg\n0.666667 0.333333 0.127666 O\n0.333333 0.666667 0.627666 O\n0.919920 0.459960 0.726649 F\n0.080080 0.540040 0.226649 F\n0.459960 0.540040 0.226649 F\n0.540040 0.080080 0.726649 F\n0.745214 0.872607 0.895524 F\n0.872607 0.745214 0.395524 F\n0.459960 0.919920 0.226649 F\n0.540040 0.459960 0.726649 F\n0.254786 0.127393 0.395524 F\n0.127393 0.254786 0.895524 F\n0.127393 0.872607 0.895524 F\n0.872607 0.127393 0.395524 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-O",
"density": 9.225223883770495,
"density_atomic": 0.06554530843497426,
"volume": 335.64568579039656,
"volume_molar": 9.187752569620455,
"formula_full": "Hg8 O2 F12",
"formula_reduced": "Hg4OF6",
"formula_anonymous": "AB4C6",
"energy": -68.75392044,
"energy_per_atom": -3.1251782018181817,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -61.83592044000001,
"band_gap": 0.2036,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.296000Z",
"spacegroup": 186
},
{
"id": "mp-605752",
"created_at": "2022-09-04T14:47:18.917563Z",
"structure_string": "Hg16 H96 C32 I40 N8\n1.0\n14.260633 0.000000 0.000000\n0.000000 14.784571 0.000000\n0.000000 0.000000 18.576081\nHg H C I N\n16 96 32 40 8\ndirect\n0.219208 0.711524 0.885081 Hg\n0.219208 0.211524 0.614919 Hg\n0.719208 0.788476 0.885081 Hg\n0.924115 0.099936 0.546272 Hg\n0.719208 0.288476 0.614919 Hg\n0.280792 0.711524 0.385081 Hg\n0.924115 0.599936 0.953728 Hg\n0.575885 0.099936 0.046272 Hg\n0.280792 0.211524 0.114919 Hg\n0.424115 0.400064 0.546272 Hg\n0.780792 0.288476 0.114919 Hg\n0.575885 0.599936 0.453728 Hg\n0.424115 0.900064 0.953728 Hg\n0.075885 0.900064 0.453728 Hg\n0.780792 0.788476 0.385081 Hg\n0.075885 0.400064 0.046272 Hg\n0.455633 0.042187 0.299265 H\n0.204274 0.353777 0.390130 H\n0.559288 0.058946 0.245929 H\n0.455633 0.542187 0.200735 H\n0.009840 0.076509 0.952505 H\n0.198899 0.880232 0.204259 H\n0.043453 0.784308 0.198339 H\n0.704274 0.646223 0.109870 H\n0.947008 0.464890 0.693439 H\n0.801101 0.619768 0.704259 H\n0.955633 0.957813 0.200735 H\n0.050714 0.523759 0.422340 H\n0.990160 0.423491 0.452505 H\n0.567874 0.727874 0.103975 H\n0.295726 0.853777 0.609870 H\n0.067874 0.272126 0.396025 H\n0.301101 0.880232 0.704259 H\n0.567874 0.227874 0.396025 H\n0.949286 0.476241 0.577660 H\n0.208038 0.469510 0.361100 H\n0.059288 0.441054 0.245929 H\n0.704274 0.146223 0.390130 H\n0.940712 0.058946 0.745929 H\n0.957483 0.318160 0.366974 H\n0.544367 0.957813 0.700735 H\n0.542517 0.318160 0.866974 H\n0.544367 0.457813 0.799265 H\n0.440712 0.941054 0.754071 H\n0.447008 0.035110 0.693439 H\n0.204274 0.853777 0.109870 H\n0.698899 0.119768 0.295741 H\n0.509840 0.923491 0.547495 H\n0.795726 0.146223 0.890130 H\n0.801101 0.119768 0.795741 H\n0.456547 0.284308 0.801661 H\n0.432126 0.272126 0.896025 H\n0.457483 0.181840 0.366974 H\n0.457483 0.681840 0.133026 H\n0.456547 0.784308 0.698339 H\n0.698899 0.619768 0.204259 H\n0.947008 0.964890 0.806561 H\n0.490160 0.076509 0.452505 H\n0.301101 0.380232 0.795741 H\n0.295726 0.353777 0.890130 H\n0.043453 0.284308 0.301661 H\n0.449286 0.023759 0.577660 H\n0.614237 0.065142 0.465504 H\n0.198899 0.380232 0.295741 H\n0.550714 0.476241 0.077660 H\n0.955633 0.457813 0.299265 H\n0.432126 0.772126 0.603975 H\n0.114237 0.934858 0.034496 H\n0.940712 0.558946 0.754071 H\n0.050714 0.023759 0.077660 H\n0.490160 0.576509 0.047495 H\n0.791962 0.030490 0.861100 H\n0.956547 0.715692 0.698339 H\n0.440712 0.441054 0.745929 H\n0.044367 0.542187 0.700735 H\n0.044367 0.042187 0.799265 H\n0.385763 0.434858 0.965504 H\n0.614237 0.565142 0.034496 H\n0.542517 0.818160 0.633026 H\n0.291962 0.469510 0.861100 H\n0.059288 0.941054 0.254071 H\n0.559288 0.558946 0.254071 H\n0.552992 0.464890 0.193439 H\n0.932126 0.727874 0.603975 H\n0.114237 0.434858 0.465504 H\n0.543453 0.215692 0.301661 H\n0.791962 0.530490 0.638900 H\n0.509840 0.423491 0.952505 H\n0.990160 0.923491 0.047495 H\n0.042517 0.181840 0.866974 H\n0.708038 0.530490 0.138900 H\n0.949286 0.976241 0.922340 H\n0.052992 0.035110 0.193439 H\n0.795726 0.646223 0.609870 H\n0.291962 0.969510 0.638900 H\n0.208038 0.969510 0.138900 H\n0.067874 0.772126 0.103975 H\n0.385763 0.934858 0.534496 H\n0.550714 0.976241 0.422340 H\n0.956547 0.215692 0.801661 H\n0.447008 0.535110 0.806561 H\n0.009840 0.576509 0.547495 H\n0.543453 0.715692 0.198339 H\n0.052992 0.535110 0.306561 H\n0.708038 0.030490 0.361100 H\n0.885763 0.565142 0.534496 H\n0.957483 0.818160 0.133026 H\n0.042517 0.681840 0.633026 H\n0.449286 0.523759 0.922340 H\n0.552992 0.964890 0.306561 H\n0.932126 0.227874 0.896025 H\n0.885763 0.065142 0.965504 H\n0.055285 0.950557 0.070225 C\n0.179300 0.402396 0.350050 C\n0.679300 0.597604 0.149950 C\n0.055285 0.450557 0.429775 C\n0.532163 0.535535 0.201791 C\n0.967427 0.186422 0.855228 C\n0.467427 0.813578 0.644772 C\n0.320700 0.902396 0.649950 C\n0.532573 0.186422 0.355228 C\n0.532163 0.035535 0.298209 C\n0.820700 0.097604 0.850050 C\n0.555285 0.049443 0.429775 C\n0.532573 0.686422 0.144772 C\n0.444715 0.950557 0.570225 C\n0.032163 0.964465 0.201791 C\n0.555285 0.549443 0.070225 C\n0.467837 0.464465 0.798209 C\n0.032573 0.313578 0.355228 C\n0.179300 0.902396 0.149950 C\n0.944715 0.049443 0.929775 C\n0.679300 0.097604 0.350050 C\n0.967837 0.535535 0.701791 C\n0.467427 0.313578 0.855228 C\n0.944715 0.549443 0.570225 C\n0.820700 0.597604 0.649950 C\n0.032163 0.464465 0.298209 C\n0.967427 0.686422 0.644772 C\n0.967837 0.035535 0.798209 C\n0.444715 0.450557 0.929775 C\n0.467837 0.964465 0.701791 C\n0.320700 0.402396 0.850050 C\n0.032573 0.813578 0.144772 C\n0.748509 0.082731 0.615924 I\n0.256319 0.170146 0.474820 I\n0.254455 0.149068 0.250987 I\n0.504605 0.744540 0.889990 I\n0.245545 0.649068 0.749013 I\n0.256319 0.670146 0.025180 I\n0.251491 0.917269 0.384076 I\n0.743681 0.329854 0.974820 I\n0.751491 0.082731 0.115924 I\n0.550833 0.554835 0.599562 I\n0.245545 0.149068 0.750987 I\n0.254455 0.649068 0.249013 I\n0.004605 0.755460 0.889990 I\n0.504605 0.244540 0.610010 I\n0.050833 0.945165 0.599562 I\n0.949167 0.554835 0.099562 I\n0.449167 0.945165 0.099562 I\n0.949167 0.054835 0.400438 I\n0.251491 0.417269 0.115924 I\n0.550833 0.054835 0.900438 I\n0.449167 0.445165 0.400438 I\n0.995395 0.244540 0.110010 I\n0.756319 0.829854 0.025180 I\n0.995395 0.744540 0.389990 I\n0.243681 0.170146 0.974820 I\n0.745545 0.350932 0.750987 I\n0.050833 0.445165 0.900438 I\n0.243681 0.670146 0.525180 I\n0.754455 0.850932 0.249013 I\n0.248509 0.917269 0.884076 I\n0.495395 0.755460 0.389990 I\n0.248509 0.417269 0.615924 I\n0.754455 0.350932 0.250987 I\n0.743681 0.829854 0.525180 I\n0.495395 0.255460 0.110010 I\n0.004605 0.255460 0.610010 I\n0.748509 0.582731 0.884076 I\n0.756319 0.329854 0.474820 I\n0.751491 0.582731 0.384076 I\n0.745545 0.850932 0.749013 I\n0.574165 0.592713 0.142651 N\n0.074165 0.407287 0.357349 N\n0.425835 0.407287 0.857349 N\n0.925835 0.092713 0.857349 N\n0.925835 0.592713 0.642651 N\n0.574165 0.092713 0.357349 N\n0.425835 0.907287 0.642651 N\n0.074165 0.907287 0.142651 N\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-Hg-I-N",
"density": 3.7644420939201835,
"density_atomic": 0.049022968084530535,
"volume": 3916.5315259764257,
"volume_molar": 12.284325073128974,
"formula_full": "Hg16 H96 C32 I40 N8",
"formula_reduced": "Hg2H12C4I5N",
"formula_anonymous": "AB2C4D5E12",
"energy": -813.94718177,
"energy_per_atom": -4.239308238385417,
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"band_gap": 1.8462,
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"updated_at": "2021-11-28T01:38:04.390000Z",
"spacegroup": 61
},
{
"id": "mp-1029073",
"created_at": "2022-09-04T14:47:18.929974Z",
"structure_string": "Te2 Mo1 W3 Se6\n1.0\n1.690831 -2.928606 0.000000\n1.690831 2.928606 0.000000\n0.000000 0.000000 38.529481\nTe Mo W Se\n2 1 3 6\ndirect\n0.000000 0.000000 0.330850 Te\n0.000000 0.000000 0.232753 Te\n0.000000 0.000000 0.093911 Mo\n0.000000 0.000000 0.469664 W\n0.333333 0.666667 0.281792 W\n0.333333 0.666667 0.657523 W\n0.000000 0.000000 0.700647 Se\n0.333333 0.666667 0.050964 Se\n0.333333 0.666667 0.426570 Se\n0.333333 0.666667 0.136875 Se\n0.333333 0.666667 0.512790 Se\n0.000000 0.000000 0.614409 Se\n",
"nsites": 12,
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"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.989847531749432,
"density_atomic": 0.03144828320971732,
"volume": 381.5788582154487,
"volume_molar": 19.149346626779288,
"formula_full": "Te2 Mo1 W3 Se6",
"formula_reduced": "Te2Mo(WSe2)3",
"formula_anonymous": "AB2C3D6",
"energy": -85.14515026999999,
"energy_per_atom": -7.095429189166666,
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"updated_at": "2021-11-28T01:38:05.763000Z",
"spacegroup": 156
},
{
"id": "mp-1039255",
"created_at": "2022-09-04T14:47:18.932203Z",
"structure_string": "Mg4 Cd2\n1.0\n1.613292 -8.089837 0.000000\n1.613292 8.089837 0.000000\n0.000000 0.000000 5.153413\nMg Cd\n4 2\ndirect\n0.612692 0.387308 0.250000 Mg\n0.943571 0.056429 0.250000 Mg\n0.056429 0.943571 0.750000 Mg\n0.387308 0.612692 0.750000 Mg\n0.279447 0.720553 0.250000 Cd\n0.720553 0.279447 0.750000 Cd\n",
"nsites": 6,
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