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{
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"results": [
{
"id": "mp-1195215",
"created_at": "2022-09-04T14:43:18.999301Z",
"structure_string": "Gd12 Mo20 O78\n1.0\n9.968126 6.241388 0.000000\n-9.968126 6.241388 0.000000\n0.000000 2.748794 13.750243\nGd Mo O\n12 20 78\ndirect\n0.643027 0.527731 0.416335 Gd\n0.472269 0.356973 0.083665 Gd\n0.356973 0.472269 0.583665 Gd\n0.527731 0.643027 0.916335 Gd\n0.971824 0.283244 0.353571 Gd\n0.716756 0.028176 0.146429 Gd\n0.028176 0.716756 0.646429 Gd\n0.283244 0.971824 0.853571 Gd\n0.061315 0.764641 0.084566 Gd\n0.235359 0.938685 0.415434 Gd\n0.938685 0.235359 0.915434 Gd\n0.764641 0.061315 0.584566 Gd\n0.315207 0.314690 0.360868 Mo\n0.685310 0.684793 0.139132 Mo\n0.684793 0.685310 0.639132 Mo\n0.314690 0.315207 0.860868 Mo\n0.072712 0.115135 0.138431 Mo\n0.884865 0.927288 0.361569 Mo\n0.927288 0.884865 0.861569 Mo\n0.115135 0.072712 0.638431 Mo\n0.819864 0.386349 0.139027 Mo\n0.613651 0.180136 0.360973 Mo\n0.180136 0.613651 0.860973 Mo\n0.386349 0.819864 0.639027 Mo\n0.996302 0.616133 0.381862 Mo\n0.383867 0.003698 0.118138 Mo\n0.003698 0.383867 0.618138 Mo\n0.616133 0.996302 0.881862 Mo\n0.258756 0.569478 0.160353 Mo\n0.430522 0.741244 0.339647 Mo\n0.741244 0.430522 0.839647 Mo\n0.569478 0.258756 0.660353 Mo\n0.846939 0.715691 0.111479 O\n0.284309 0.153061 0.388521 O\n0.153061 0.284309 0.888522 O\n0.715691 0.846939 0.611479 O\n0.170520 0.326055 0.387984 O\n0.673945 0.829480 0.112016 O\n0.829480 0.673945 0.612016 O\n0.326055 0.170520 0.887984 O\n0.631377 0.619281 0.266064 O\n0.380719 0.368623 0.233936 O\n0.368623 0.380719 0.733936 O\n0.619281 0.631377 0.766064 O\n0.578990 0.577650 0.065029 O\n0.422350 0.421010 0.434971 O\n0.421010 0.422350 0.934971 O\n0.577650 0.578990 0.565029 O\n0.038906 0.932867 0.360246 O\n0.067133 0.961094 0.139754 O\n0.961094 0.067133 0.639754 O\n0.932867 0.038906 0.860246 O\n0.774521 0.764620 0.413564 O\n0.235380 0.225479 0.086436 O\n0.225479 0.235380 0.586436 O\n0.764620 0.774521 0.913564 O\n0.045495 0.160373 0.256155 O\n0.839627 0.954505 0.243845 O\n0.954505 0.839627 0.743845 O\n0.160373 0.045495 0.756155 O\n0.957576 0.129253 0.063907 O\n0.870747 0.042424 0.436093 O\n0.042424 0.870747 0.936093 O\n0.129253 0.957576 0.563907 O\n0.671437 0.396556 0.144572 O\n0.603444 0.328563 0.355428 O\n0.328563 0.603444 0.855428 O\n0.396556 0.671437 0.644572 O\n0.942536 0.540709 0.083286 O\n0.459291 0.057464 0.416714 O\n0.057464 0.459291 0.916714 O\n0.540709 0.942536 0.583286 O\n0.857793 0.357036 0.258998 O\n0.642964 0.142207 0.241002 O\n0.142207 0.642964 0.741002 O\n0.357036 0.857793 0.758998 O\n0.825056 0.265515 0.069705 O\n0.734485 0.174944 0.430295 O\n0.174944 0.734485 0.930295 O\n0.265515 0.825056 0.569705 O\n0.020788 0.701718 0.263538 O\n0.298282 0.979212 0.236462 O\n0.979212 0.298282 0.736462 O\n0.701718 0.020788 0.763538 O\n0.059694 0.503234 0.376676 O\n0.496766 0.940306 0.123324 O\n0.940306 0.496766 0.623324 O\n0.503234 0.059694 0.876676 O\n0.828006 0.523772 0.423105 O\n0.476228 0.171994 0.076895 O\n0.171994 0.476228 0.576895 O\n0.523772 0.828006 0.923105 O\n0.064426 0.725783 0.467835 O\n0.274217 0.935574 0.032165 O\n0.935574 0.274217 0.532165 O\n0.725783 0.064426 0.967835 O\n0.345992 0.562424 0.053023 O\n0.437576 0.654008 0.446977 O\n0.654008 0.437576 0.946977 O\n0.562424 0.345992 0.553023 O\n0.205321 0.686360 0.134468 O\n0.313640 0.794679 0.365532 O\n0.794679 0.313640 0.865532 O\n0.686360 0.205321 0.634468 O\n0.125460 0.419516 0.202885 O\n0.580484 0.874540 0.297115 O\n0.874540 0.580484 0.797115 O\n0.419516 0.125460 0.702885 O\n0.375394 0.624606 0.250000 O\n0.624606 0.375394 0.750000 O\n",
"nsites": 110,
"nelements": 3,
"elements": [
"Gd",
"Mo",
"O"
],
"chemical_system": "Gd-Mo-O",
"density": 4.904876280276217,
"density_atomic": 0.06429210060843071,
"volume": 1710.9411414312312,
"volume_molar": 9.36684398706722,
"formula_full": "Gd12 Mo20 O78",
"formula_reduced": "Gd6Mo10O39",
"formula_anonymous": "A6B10C39",
"energy": -1053.35290915,
"energy_per_atom": -9.575935537727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.72690915,
"band_gap": 2.6567,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 84.0000005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.266000Z",
"spacegroup": 15
},
{
"id": "mp-1105323",
"created_at": "2022-09-04T14:42:52.349972Z",
"structure_string": "Li2 Nd2 Ti4 O12\n1.0\n-5.515257 0.000000 -0.041227\n-0.041506 0.000000 -5.444485\n0.000000 -7.716165 0.000000\nLi Nd Ti O\n2 2 4 12\ndirect\n0.167796 0.851637 0.500000 Li\n0.870810 0.296686 0.500000 Li\n0.787197 0.266951 0.000000 Nd\n0.272454 0.753136 0.000000 Nd\n0.269302 0.267021 0.738281 Ti\n0.269302 0.267021 0.261719 Ti\n0.754600 0.771331 0.731321 Ti\n0.754600 0.771331 0.268679 Ti\n0.456249 0.967983 0.725374 O\n0.456249 0.967983 0.274626 O\n0.514592 0.481898 0.804421 O\n0.514592 0.481898 0.195579 O\n0.961591 0.033267 0.703605 O\n0.961591 0.033267 0.296395 O\n0.014299 0.522799 0.798661 O\n0.014299 0.522799 0.201339 O\n0.222999 0.179143 0.000000 O\n0.244861 0.333737 0.500000 O\n0.750616 0.832332 0.000000 O\n0.772003 0.656077 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Nd",
"Ti",
"O"
],
"chemical_system": "Li-Nd-O-Ti",
"density": 4.915460754059604,
"density_atomic": 0.08632382569894427,
"volume": 231.68574652553423,
"volume_molar": 6.97622088831224,
"formula_full": "Li2 Nd2 Ti4 O12",
"formula_reduced": "LiNdTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -173.10737254999998,
"energy_per_atom": -8.6553686275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.86337255,
"band_gap": 2.6567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.935000Z",
"spacegroup": 6
},
{
"id": "mp-753986",
"created_at": "2022-09-04T14:43:33.920801Z",
"structure_string": "Li12 Mn2 O4 F8\n1.0\n5.572019 0.000000 0.000000\n-2.206391 -6.641050 0.000000\n-0.060451 0.015457 -8.404293\nLi Mn O F\n12 2 4 8\ndirect\n0.972861 0.015333 0.344584 Li\n0.584317 0.176607 0.144660 Li\n0.331022 0.321580 0.317567 Li\n0.697469 0.171313 0.783169 Li\n0.607731 0.671505 0.322968 Li\n0.987997 0.512939 0.845238 Li\n0.012003 0.487061 0.154762 Li\n0.392269 0.328495 0.677032 Li\n0.302531 0.828687 0.216831 Li\n0.668978 0.678420 0.682433 Li\n0.415683 0.823393 0.855340 Li\n0.027139 0.984667 0.655416 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.229241 0.080579 0.188697 O\n0.750737 0.428422 0.676322 O\n0.249263 0.571578 0.323678 O\n0.770759 0.919421 0.811303 O\n0.694268 0.426556 0.273617 F\n0.859300 0.290353 0.993576 F\n0.863445 0.792756 0.485833 F\n0.672254 0.932698 0.210701 F\n0.327746 0.067302 0.789299 F\n0.136555 0.207244 0.514167 F\n0.140700 0.709647 0.006424 F\n0.305732 0.573444 0.726383 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.18466184694706,
"density_atomic": 0.08360318529194086,
"volume": 310.99293536733626,
"volume_molar": 7.203243200568005,
"formula_full": "Li12 Mn2 O4 F8",
"formula_reduced": "Li6Mn(OF2)2",
"formula_anonymous": "AB2C4D6",
"energy": -144.64409869,
"energy_per_atom": -5.563234565,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -134.86409869,
"band_gap": 2.6568,
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"is_magnetic": true,
"total_magnetization": 9.9995422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.379000Z",
"spacegroup": 2
},
{
"id": "mp-1217509",
"created_at": "2022-09-04T14:46:30.058255Z",
"structure_string": "Ti12 Ni4 Bi8 Pb8 O48\n1.0\n-4.057316 0.006445 -4.010365\n8.471767 11.733551 -12.478402\n4.223041 -7.845315 -4.196404\nTi Ni Bi Pb O\n12 4 8 8 48\ndirect\n0.457106 0.060580 0.844178 Ti\n0.957068 0.060602 0.344223 Ti\n0.707091 0.560586 0.094282 Ti\n0.206999 0.560611 0.594288 Ti\n0.392034 0.185055 0.520514 Ti\n0.892001 0.185050 0.020526 Ti\n0.642087 0.685057 0.770602 Ti\n0.142035 0.685068 0.270611 Ti\n0.330870 0.308204 0.202119 Ti\n0.830855 0.308194 0.702137 Ti\n0.580806 0.808172 0.452111 Ti\n0.080807 0.808168 0.952121 Ti\n0.775998 0.423918 0.387910 Ni\n0.525830 0.923912 0.137943 Ni\n0.275947 0.423945 0.887897 Ni\n0.025914 0.923896 0.637902 Ni\n0.482471 0.002803 0.538571 Bi\n0.982478 0.002834 0.038614 Bi\n0.732353 0.502851 0.788720 Bi\n0.232379 0.502874 0.288725 Bi\n0.298345 0.392544 0.568942 Bi\n0.798338 0.392524 0.068977 Bi\n0.548337 0.892533 0.818901 Bi\n0.048309 0.892560 0.318893 Bi\n0.419922 0.128420 0.193413 Pb\n0.919909 0.128416 0.693445 Pb\n0.669891 0.628387 0.443691 Pb\n0.169973 0.628385 0.943738 Pb\n0.353229 0.255797 0.873016 Pb\n0.853353 0.255804 0.373036 Pb\n0.603225 0.755735 0.123032 Pb\n0.103249 0.755721 0.623054 Pb\n0.301164 0.350001 0.032116 O\n0.801150 0.349988 0.532142 O\n0.550883 0.849938 0.282080 O\n0.050899 0.849941 0.782071 O\n0.375866 0.231244 0.348615 O\n0.875880 0.231247 0.848648 O\n0.625760 0.731229 0.598677 O\n0.125755 0.731231 0.098696 O\n0.256380 0.481280 0.714236 O\n0.756411 0.481271 0.214269 O\n0.506380 0.981259 0.964198 O\n0.006395 0.981271 0.464227 O\n0.436469 0.102499 0.657979 O\n0.936429 0.102528 0.158041 O\n0.686562 0.602523 0.908166 O\n0.186567 0.602544 0.408185 O\n0.556534 0.357893 0.775434 O\n0.056568 0.357883 0.275454 O\n0.806575 0.857860 0.025416 O\n0.306559 0.857857 0.525417 O\n0.621829 0.229614 0.100277 O\n0.121841 0.229606 0.600249 O\n0.871990 0.729631 0.350352 O\n0.372025 0.729621 0.850351 O\n0.975925 0.479270 0.967654 O\n0.475943 0.479268 0.467673 O\n0.225927 0.979292 0.217617 O\n0.725921 0.979272 0.717574 O\n0.184035 0.106308 0.916699 O\n0.684035 0.106335 0.416749 O\n0.433952 0.606338 0.166721 O\n0.933889 0.606359 0.666760 O\n0.524386 0.479034 0.970419 O\n0.024380 0.479037 0.470422 O\n0.774403 0.979021 0.220315 O\n0.274434 0.979008 0.720276 O\n0.690716 0.107059 0.915281 O\n0.190675 0.107066 0.415311 O\n0.940675 0.607058 0.165443 O\n0.440623 0.607060 0.665437 O\n0.123289 0.228555 0.103139 O\n0.623317 0.228546 0.603124 O\n0.373475 0.728519 0.353149 O\n0.873499 0.728518 0.853150 O\n0.059370 0.358490 0.771694 O\n0.559375 0.358493 0.271677 O\n0.309335 0.858472 0.021645 O\n0.809339 0.858468 0.521644 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Ni",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-Ni-O-Pb-Ti",
"density": 7.671004526288396,
"density_atomic": 0.07532049788345173,
"volume": 1062.1278702085742,
"volume_molar": 7.995354424393806,
"formula_full": "Ti12 Ni4 Bi8 Pb8 O48",
"formula_reduced": "Ti3NiBi2(PbO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -608.25725957,
"energy_per_atom": -7.6032157446249995,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -565.11725957,
"band_gap": 2.6568000000000005,
"is_gap_direct": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.825000Z",
"spacegroup": 1
},
{
"id": "mp-1218805",
"created_at": "2022-09-04T14:45:13.550124Z",
"structure_string": "Sr2 La1 Ga11 O20\n1.0\n-0.013234 0.000000 -5.165656\n-7.374431 -5.906609 -2.436688\n-7.374431 5.906609 -2.436688\nSr La Ga O\n2 1 11 20\ndirect\n0.998815 0.995027 0.995027 Sr\n0.289142 0.719526 0.719526 Sr\n0.698909 0.283574 0.283574 La\n0.499579 0.368122 0.632955 Ga\n0.499579 0.632955 0.368122 Ga\n0.350904 0.007498 0.279436 Ga\n0.652164 0.721112 0.992786 Ga\n0.652164 0.992786 0.721112 Ga\n0.350904 0.279436 0.007498 Ga\n0.161484 0.146135 0.578744 Ga\n0.839208 0.424134 0.854081 Ga\n0.839208 0.854081 0.424134 Ga\n0.161484 0.578744 0.146135 Ga\n0.996785 0.498641 0.498641 Ga\n0.982637 0.290525 0.011959 O\n0.013922 0.995909 0.716652 O\n0.013922 0.716652 0.995909 O\n0.982637 0.011959 0.290525 O\n0.111646 0.455637 0.692893 O\n0.883728 0.301071 0.533666 O\n0.883728 0.533666 0.301071 O\n0.111646 0.692893 0.455637 O\n0.607803 0.564430 0.564430 O\n0.389678 0.427783 0.427783 O\n0.367844 0.128722 0.394317 O\n0.639826 0.603125 0.876688 O\n0.639826 0.876688 0.603125 O\n0.367844 0.394317 0.128722 O\n0.509776 0.096236 0.096236 O\n0.498637 0.907767 0.907767 O\n0.583454 0.829922 0.328354 O\n0.418832 0.671129 0.171444 O\n0.418832 0.171444 0.671129 O\n0.583454 0.328354 0.829922 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Sr",
"La",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Sr",
"density": 5.174395431045678,
"density_atomic": 0.07561787959529015,
"volume": 449.6291112891466,
"volume_molar": 7.96391117052043,
"formula_full": "Sr2 La1 Ga11 O20",
"formula_reduced": "Sr2LaGa11O20",
"formula_anonymous": "AB2C11D20",
"energy": -227.18257851,
"energy_per_atom": -6.681840544411765,
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"band_gap": 2.6569000000000003,
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"updated_at": "2021-11-28T01:36:54.511000Z",
"spacegroup": 8
},
{
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