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{
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"results": [
{
"id": "mp-772750",
"created_at": "2022-09-04T14:48:30.621238Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n6.424889 0.000000 0.000000\n0.000000 5.067500 0.000000\n0.000000 0.312810 8.309200\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.497869 0.017436 0.000389 Li\n0.183165 0.456231 0.172141 Li\n0.443083 0.446821 0.497916 Li\n0.943083 0.553179 0.502084 Li\n0.683165 0.543769 0.827859 Li\n0.997869 0.982564 0.999611 Li\n0.748696 0.023307 0.280509 Mg\n0.248696 0.976693 0.719491 Mg\n0.247267 0.963508 0.332834 P\n0.747267 0.036492 0.667166 P\n0.740424 0.502835 0.139480 C\n0.240424 0.497165 0.860520 C\n0.730456 0.324470 0.031026 O\n0.769198 0.748756 0.094826 O\n0.062171 0.089485 0.234169 O\n0.443495 0.009566 0.229680 O\n0.726622 0.434660 0.291531 O\n0.207607 0.663734 0.367226 O\n0.274548 0.109148 0.492829 O\n0.774548 0.890852 0.507171 O\n0.707607 0.336266 0.632774 O\n0.226622 0.565340 0.708469 O\n0.943495 0.990434 0.770320 O\n0.562171 0.910515 0.765831 O\n0.269198 0.251244 0.905174 O\n0.230456 0.675530 0.968974 O\n",
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"P",
"C",
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],
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"volume": 270.53197231231906,
"volume_molar": 6.266083143635416,
"formula_full": "Li6 Mg2 P2 C2 O14",
"formula_reduced": "Li3MgPCO7",
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"energy": -180.46081898,
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"spacegroup": 4
},
{
"id": "mp-1104384",
"created_at": "2022-09-04T14:48:25.719534Z",
"structure_string": "Cs4 Mo2 S4 O4\n1.0\n3.943788 6.051353 0.000000\n-3.943788 6.051353 0.000000\n0.000000 5.186054 9.009747\nCs Mo S O\n4 2 4 4\ndirect\n0.761430 0.649308 0.664419 Cs\n0.350692 0.238570 0.835581 Cs\n0.238570 0.350692 0.335581 Cs\n0.649308 0.761430 0.164419 Cs\n0.081748 0.918252 0.750000 Mo\n0.918252 0.081748 0.250000 Mo\n0.234793 0.739086 0.932070 S\n0.260914 0.765207 0.567930 S\n0.765207 0.260914 0.067930 S\n0.739086 0.234793 0.432070 S\n0.093201 0.185579 0.679830 O\n0.814421 0.906799 0.820170 O\n0.906799 0.814421 0.320170 O\n0.185579 0.093201 0.179830 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"S",
"O"
],
"chemical_system": "Cs-Mo-O-S",
"density": 3.5360780774027343,
"density_atomic": 0.03255512709074116,
"volume": 430.0397894616627,
"volume_molar": 18.49828674670641,
"formula_full": "Cs4 Mo2 S4 O4",
"formula_reduced": "Cs2Mo(SO)2",
"formula_anonymous": "AB2C2D2",
"energy": -84.17736014,
"energy_per_atom": -6.012668581428572,
"energy_above_hull": null,
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"energy_uncorrected": -73.01336014,
"band_gap": 2.4497,
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"updated_at": "2021-11-28T01:39:37.104000Z",
"spacegroup": 15
},
{
"id": "mp-23501",
"created_at": "2022-09-04T14:48:30.027534Z",
"structure_string": "Fe2 Bi2 O6\n1.0\n-2.807861 -4.863267 -0.000345\n5.615629 0.000054 0.000336\n2.808110 1.621277 4.694103\nFe Bi O\n2 2 6\ndirect\n0.219028 0.780969 0.657065 Fe\n0.719032 0.280970 0.157070 Fe\n0.498595 0.501425 0.495716 Bi\n0.998575 0.001404 0.995717 Bi\n0.436045 0.111857 0.359395 O\n0.035218 0.563986 0.359413 O\n0.888122 0.964774 0.359409 O\n0.388142 0.063955 0.859394 O\n0.535228 0.611880 0.859409 O\n0.936013 0.464780 0.859414 O\n",
"nsites": 10,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Fe-O",
"density": 8.104437582714585,
"density_atomic": 0.0780089224735725,
"volume": 128.19046440985971,
"volume_molar": 7.719810207659457,
"formula_full": "Fe2 Bi2 O6",
"formula_reduced": "FeBiO3",
"formula_anonymous": "ABC3",
"energy": -71.13564488,
"energy_per_atom": -7.113564488,
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"energy_uncorrected": -62.50164488,
"band_gap": 1.6328999999999994,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.271000Z",
"spacegroup": 161
},
{
"id": "mp-1521785",
"created_at": "2022-09-04T14:48:26.787222Z",
"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Nd-O-Sb",
"density": 5.854138314841395,
"density_atomic": 0.06535821793608877,
"volume": 306.0058953803975,
"volume_molar": 9.214052876852938,
"formula_full": "Ba2 Ca2 Nd2 Sb2 O12",
"formula_reduced": "BaCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.67447605,
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"band_gap": 3.4966,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.328000Z",
"spacegroup": 2
},
{
"id": "mp-1234096",
"created_at": "2022-09-04T14:48:26.768510Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n8.144302 -0.812753 -2.898455\n-3.255589 7.257772 0.326891\n-0.762005 0.055760 5.081238\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.496049 0.997499 0.993223 Ca\n0.197122 0.641311 0.216334 Al\n0.795193 0.353841 0.770369 Al\n0.131294 0.456346 0.762507 H\n0.861125 0.538650 0.224561 H\n0.129488 0.747640 0.747149 H\n0.862156 0.246983 0.239312 H\n0.887881 0.876508 0.684707 Pb\n0.105160 0.119460 0.303246 Pb\n0.071018 0.450082 0.886011 O\n0.921343 0.544854 0.101000 O\n0.171041 0.825569 0.926382 O\n0.821109 0.169319 0.060173 O\n0.289938 0.824667 0.514143 F\n0.702270 0.170560 0.472353 F\n0.221479 0.469355 0.481429 F\n0.771135 0.525891 0.505507 F\n0.448553 0.737931 0.254845 F\n0.543728 0.257236 0.731751 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ca",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.223675675668893,
"density_atomic": 0.06999322483140079,
"volume": 271.45484503345966,
"volume_molar": 8.60389098302885,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -109.54535467,
"energy_per_atom": -5.765544982631579,
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"band_gap": 0.1660999999999997,
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"updated_at": "2021-11-28T01:39:43.232000Z",
"spacegroup": 2
},
{
"id": "mp-1042781",
"created_at": "2022-09-04T14:48:25.420369Z",
"structure_string": "Ca3 Fe4 Sb6 O24\n1.0\n6.925325 0.000000 0.000000\n-3.274839 8.095111 0.000000\n-0.981231 -3.692862 9.471137\nCa Fe Sb O\n3 4 6 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.438940 0.465225 0.812216 Ca\n0.561060 0.534775 0.187784 Ca\n0.230220 0.637728 0.597854 Fe\n0.769780 0.362272 0.402146 Fe\n0.962400 0.813866 0.007185 Fe\n0.037600 0.186134 0.992815 Fe\n0.886705 0.389121 0.758289 Sb\n0.113295 0.610879 0.241711 Sb\n0.798708 0.777071 0.660224 Sb\n0.447228 0.077933 0.885498 Sb\n0.201292 0.222929 0.339776 Sb\n0.552772 0.922067 0.114502 Sb\n0.773848 0.927327 0.569406 O\n0.226152 0.072673 0.430594 O\n0.597575 0.246239 0.794048 O\n0.402425 0.753761 0.205952 O\n0.729287 0.287313 0.565881 O\n0.270713 0.712687 0.434119 O\n0.917742 0.621648 0.561148 O\n0.082258 0.378352 0.438852 O\n0.358971 0.255996 0.985039 O\n0.641029 0.744004 0.014961 O\n0.831024 0.467909 0.259011 O\n0.168976 0.532091 0.740989 O\n0.512579 0.625218 0.658112 O\n0.039360 0.070065 0.143078 O\n0.960640 0.929935 0.856922 O\n0.674040 0.102556 0.296686 O\n0.325960 0.897444 0.703314 O\n0.967255 0.710889 0.147374 O\n0.032745 0.289111 0.852626 O\n0.825260 0.590303 0.843470 O\n0.174740 0.409697 0.156530 O\n0.699901 0.088296 0.001833 O\n0.300099 0.911704 0.998167 O\n0.487421 0.374782 0.341888 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"Fe",
"Sb",
"O"
],
"chemical_system": "Ca-Fe-O-Sb",
"density": 4.560254417282171,
"density_atomic": 0.06968457214393349,
"volume": 530.9640119993346,
"volume_molar": 8.642000050687356,
"formula_full": "Ca3 Fe4 Sb6 O24",
"formula_reduced": "Ca3Fe4(SbO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -257.62642285000004,
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"updated_at": "2021-11-28T01:39:40.124000Z",
"spacegroup": 2
},
{
"id": "mp-1033980",
"created_at": "2022-09-04T14:48:22.337535Z",
"structure_string": "K1 Na1 Mg14 O15\n1.0\n8.642726 0.000000 0.000000\n0.000000 8.778591 0.000000\n0.000000 0.000000 4.411365\nK Na Mg O\n1 1 14 15\ndirect\n0.986951 0.000000 0.000000 K\n0.992135 0.500000 0.000000 Na\n0.497977 0.000000 0.000000 Mg\n0.516194 0.500000 0.000000 Mg\n0.006443 0.252744 0.500000 Mg\n0.006443 0.747256 0.500000 Mg\n0.497482 0.253127 0.500000 Mg\n0.497482 0.746873 0.500000 Mg\n0.249472 0.000000 0.500000 Mg\n0.241874 0.500000 0.500000 Mg\n0.746520 0.000000 0.500000 Mg\n0.765579 0.500000 0.500000 Mg\n0.245365 0.223970 0.000000 Mg\n0.245365 0.776030 0.000000 Mg\n0.756381 0.253976 -0.000000 Mg\n0.756381 0.746024 -0.000000 Mg\n0.273719 0.000000 0.000000 O\n0.718566 0.000000 0.000000 O\n0.738824 0.500000 0.000000 O\n0.253007 0.258239 0.500000 O\n0.253007 0.741761 0.500000 O\n0.749679 0.253297 0.500000 O\n0.749679 0.746703 0.500000 O\n0.013025 0.000000 0.500000 O\n0.011282 0.500000 0.500000 O\n0.496001 0.000000 0.500000 O\n0.481959 0.500000 0.500000 O\n0.015384 0.265433 0.000000 O\n0.015384 0.734567 0.000000 O\n0.486222 0.266103 0.000000 O\n0.486222 0.733897 0.000000 O\n",
"nsites": 31,
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"elements": [
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"Mg",
"O"
],
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"density": 3.186923533894519,
"density_atomic": 0.09262178372252221,
"volume": 334.694482810548,
"volume_molar": 6.501862216388775,
"formula_full": "K1 Na1 Mg14 O15",
"formula_reduced": "KNaMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -181.56329339,
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"updated_at": "2021-11-28T01:39:10.234000Z",
"spacegroup": 25
},
{
"id": "mp-707938",
"created_at": "2022-09-04T14:48:25.623003Z",
"structure_string": "Mg4 H72 C16 S4 N32 O36\n1.0\n14.873091 0.000000 0.000000\n0.000000 9.420919 0.000000\n0.000000 8.768382 11.354827\nMg H C S N O\n4 72 16 4 32 36\ndirect\n0.824283 0.717386 0.161007 Mg\n0.675717 0.717386 0.661007 Mg\n0.175717 0.282614 0.838993 Mg\n0.324283 0.282614 0.338993 Mg\n0.995569 0.820482 0.111292 H\n0.504431 0.820482 0.611292 H\n0.004431 0.179518 0.888708 H\n0.495569 0.179518 0.388708 H\n0.978810 0.781803 0.019576 H\n0.521190 0.781803 0.519576 H\n0.021190 0.218197 0.980424 H\n0.478810 0.218197 0.480424 H\n0.664035 0.682282 0.911396 H\n0.835965 0.682282 0.411396 H\n0.335965 0.317718 0.088604 H\n0.164035 0.317718 0.588604 H\n0.689549 0.767174 0.984888 H\n0.810451 0.767174 0.484888 H\n0.310451 0.232826 0.015112 H\n0.189549 0.232826 0.515112 H\n0.738182 0.429772 0.961713 H\n0.761818 0.429772 0.461713 H\n0.261818 0.570228 0.038287 H\n0.238182 0.570228 0.538287 H\n0.826259 0.337836 0.065343 H\n0.673741 0.337836 0.565343 H\n0.173741 0.662164 0.934657 H\n0.326259 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