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{
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"results": [
{
"id": "mp-686427",
"created_at": "2022-09-04T14:42:38.892073Z",
"structure_string": "Pu2 Si12 H108 C36 N6\n1.0\n8.196279 -14.196371 0.000000\n8.196279 14.196371 0.000000\n0.000000 0.000000 9.472044\nPu Si H C N\n2 12 108 36 6\ndirect\n0.333333 0.666667 0.303383 Pu\n0.666667 0.333333 0.803383 Pu\n0.170185 0.713904 0.119843 Si\n0.284430 0.830753 0.378196 Si\n0.169247 0.453677 0.378196 Si\n0.286096 0.456281 0.119843 Si\n0.543719 0.829815 0.119843 Si\n0.546323 0.715570 0.378196 Si\n0.456281 0.286096 0.619843 Si\n0.453677 0.169247 0.878196 Si\n0.715570 0.546323 0.878196 Si\n0.829815 0.543719 0.619843 Si\n0.713904 0.170185 0.619843 Si\n0.830753 0.284430 0.878196 Si\n0.007544 0.627874 0.619705 H\n0.035659 0.691637 0.272480 H\n0.136435 0.838592 0.428678 H\n0.120450 0.782299 0.931227 H\n0.162105 0.862977 0.073674 H\n0.038475 0.584967 0.261274 H\n0.144027 0.757152 0.543902 H\n0.217204 0.880298 0.570944 H\n0.243483 0.856088 0.956943 H\n0.008890 0.380295 0.879881 H\n0.038641 0.453611 0.239008 H\n0.124262 0.620451 0.905561 H\n0.308990 0.965582 0.227017 H\n0.034418 0.343408 0.227017 H\n0.125734 0.502841 0.591252 H\n0.171679 0.602651 0.481994 H\n0.371406 0.991110 0.879881 H\n0.172875 0.570294 0.020519 H\n0.248303 0.674442 0.923395 H\n0.414969 0.961359 0.239008 H\n0.377107 0.874266 0.591252 H\n0.325934 0.751659 0.579404 H\n0.248341 0.574274 0.579404 H\n0.119702 0.336906 0.570944 H\n0.143912 0.387395 0.956943 H\n0.397420 0.827125 0.020519 H\n0.137023 0.299128 0.073674 H\n0.161408 0.297842 0.428678 H\n0.430972 0.828321 0.481994 H\n0.242848 0.386875 0.543902 H\n0.217701 0.338151 0.931227 H\n0.325558 0.573861 0.923395 H\n0.426139 0.751697 0.923395 H\n0.496190 0.875738 0.905561 H\n0.546492 0.961525 0.261274 H\n0.425726 0.674066 0.579404 H\n0.397349 0.569028 0.481994 H\n0.620330 0.992456 0.619705 H\n0.429706 0.602580 0.020519 H\n0.379549 0.503810 0.905561 H\n0.308363 0.344022 0.272480 H\n0.655978 0.964341 0.272480 H\n0.497159 0.622893 0.591252 H\n0.415033 0.453508 0.261274 H\n0.372126 0.379670 0.619705 H\n0.379670 0.372126 0.119705 H\n0.613125 0.855973 0.543902 H\n0.344022 0.308363 0.772480 H\n0.661849 0.879550 0.931227 H\n0.297842 0.161408 0.928678 H\n0.338151 0.217701 0.431227 H\n0.612605 0.756517 0.956943 H\n0.299128 0.137023 0.573674 H\n0.453508 0.415033 0.761274 H\n0.546389 0.585031 0.239008 H\n0.702158 0.863565 0.428678 H\n0.386875 0.242848 0.043902 H\n0.663094 0.782796 0.570944 H\n0.700872 0.837895 0.073674 H\n0.336906 0.119702 0.070944 H\n0.656592 0.691010 0.227017 H\n0.387395 0.143912 0.456943 H\n0.619705 0.628594 0.879881 H\n0.628594 0.619705 0.379881 H\n0.585031 0.546389 0.739008 H\n0.503810 0.379549 0.405561 H\n0.343408 0.034418 0.727017 H\n0.691010 0.656592 0.727017 H\n0.622893 0.497159 0.091252 H\n0.569028 0.397349 0.981994 H\n0.380295 0.008890 0.379881 H\n0.602580 0.429706 0.520519 H\n0.573861 0.325558 0.423395 H\n0.453611 0.038641 0.739008 H\n0.502841 0.125734 0.091252 H\n0.574274 0.248341 0.079404 H\n0.674066 0.425726 0.079404 H\n0.782796 0.663094 0.070944 H\n0.756517 0.612605 0.456943 H\n0.570294 0.172875 0.520519 H\n0.837895 0.700872 0.573674 H\n0.863565 0.702158 0.928678 H\n0.602651 0.171679 0.981994 H\n0.855973 0.613125 0.043902 H\n0.879550 0.661849 0.431227 H\n0.751697 0.426139 0.423395 H\n0.674442 0.248303 0.423395 H\n0.620451 0.124262 0.405561 H\n0.584967 0.038475 0.761274 H\n0.751659 0.325934 0.079404 H\n0.828321 0.430972 0.981994 H\n0.627874 0.007544 0.119705 H\n0.827125 0.397420 0.520519 H\n0.875738 0.496190 0.405561 H\n0.964341 0.655978 0.772480 H\n0.691637 0.035659 0.772480 H\n0.874266 0.377107 0.091252 H\n0.961525 0.546492 0.761274 H\n0.992456 0.620330 0.119705 H\n0.757152 0.144027 0.043902 H\n0.782299 0.120450 0.431227 H\n0.856088 0.243483 0.456943 H\n0.961359 0.414969 0.739008 H\n0.838592 0.136435 0.928678 H\n0.880298 0.217204 0.070944 H\n0.862977 0.162105 0.573674 H\n0.965582 0.308990 0.727017 H\n0.991110 0.371406 0.379881 H\n0.048251 0.646414 0.200568 C\n0.175942 0.814432 0.012522 C\n0.185437 0.825066 0.489080 C\n0.047227 0.401085 0.299535 C\n0.181437 0.637045 0.981343 C\n0.353858 0.952773 0.299535 C\n0.183149 0.545034 0.516474 C\n0.361886 0.816851 0.516474 C\n0.174934 0.360371 0.489080 C\n0.185568 0.361510 0.012522 C\n0.455608 0.818563 0.981343 C\n0.362955 0.544392 0.981343 C\n0.598162 0.951749 0.200568 C\n0.454966 0.638114 0.516474 C\n0.353586 0.401838 0.200568 C\n0.401838 0.353586 0.700568 C\n0.638490 0.824058 0.012522 C\n0.639629 0.814563 0.489080 C\n0.361510 0.185568 0.512522 C\n0.360371 0.174934 0.989080 C\n0.598915 0.646142 0.299535 C\n0.646142 0.598915 0.799535 C\n0.544392 0.362955 0.481343 C\n0.401085 0.047227 0.799535 C\n0.638114 0.454966 0.016474 C\n0.545034 0.183149 0.016474 C\n0.814563 0.639629 0.989080 C\n0.824058 0.638490 0.512522 C\n0.637045 0.181437 0.481343 C\n0.818563 0.455608 0.481343 C\n0.646414 0.048251 0.700568 C\n0.816851 0.361886 0.016474 C\n0.951749 0.598162 0.700568 C\n0.814432 0.175942 0.512522 C\n0.825066 0.185437 0.989080 C\n0.952773 0.353858 0.799535 C\n0.254293 0.744534 0.250987 N\n0.255466 0.509759 0.250987 N\n0.490241 0.745707 0.250987 N\n0.509759 0.255466 0.750987 N\n0.745707 0.490241 0.750987 N\n0.744534 0.254293 0.750987 N\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Pu",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Pu-Si",
"density": 1.0925513031037617,
"density_atomic": 0.07440053729257252,
"volume": 2204.285156639215,
"volume_molar": 8.094216761256098,
"formula_full": "Pu2 Si12 H108 C36 N6",
"formula_reduced": "PuSi6H54(C6N)3",
"formula_anonymous": "AB3C6D18E54",
"energy": -886.3210871,
"energy_per_atom": -5.404396872560976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -884.1550871,
"band_gap": 3.5219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9867064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.245000Z",
"spacegroup": 159
},
{
"id": "mp-1214722",
"created_at": "2022-09-04T14:42:39.993315Z",
"structure_string": "Ba4 Fe4 Cl2 F14\n1.0\n5.827481 0.000000 0.000000\n0.000000 8.003356 0.000000\n0.000000 2.638379 8.797003\nBa Fe Cl F\n4 4 2 14\ndirect\n0.250000 0.334597 0.912068 Ba\n0.750000 0.665403 0.087932 Ba\n0.250000 0.305051 0.425514 Ba\n0.750000 0.694949 0.574486 Ba\n0.250000 0.815906 0.325479 Fe\n0.750000 0.184094 0.674521 Fe\n0.250000 0.825071 0.766145 Fe\n0.750000 0.174929 0.233855 Fe\n0.250000 0.882843 0.030180 Cl\n0.750000 0.117157 0.969820 Cl\n0.998476 0.994977 0.330622 F\n0.001524 0.005023 0.669378 F\n0.498476 0.005023 0.669378 F\n0.501524 0.994977 0.330622 F\n0.997783 0.365242 0.152337 F\n0.002217 0.634758 0.847663 F\n0.497783 0.634758 0.847663 F\n0.502217 0.365242 0.152337 F\n0.250000 0.742656 0.567047 F\n0.750000 0.257344 0.432953 F\n0.493542 0.626108 0.339088 F\n0.506458 0.373892 0.660912 F\n0.993542 0.373892 0.660912 F\n0.006458 0.626108 0.339088 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Cl",
"F"
],
"chemical_system": "Ba-Cl-F-Fe",
"density": 4.490727531090513,
"density_atomic": 0.0584956404243832,
"volume": 410.28698593401316,
"volume_molar": 10.295024922044863,
"formula_full": "Ba4 Fe4 Cl2 F14",
"formula_reduced": "Ba2Fe2ClF7",
"formula_anonymous": "AB2C2D7",
"energy": -149.57533332,
"energy_per_atom": -6.232305555,
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"updated_at": "2021-11-28T01:35:50.688000Z",
"spacegroup": 11
},
{
"id": "mp-1233564",
"created_at": "2022-09-04T14:42:28.294611Z",
"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.844182 -0.003639 0.013352\n0.031273 9.363857 -9.014843\n0.005902 -4.675477 -2.997816\nMg Fe O F\n1 10 16 4\ndirect\n0.494744 0.704404 0.403466 Mg\n0.499143 0.999267 0.486211 Fe\n0.476930 0.405214 0.312234 Fe\n0.477279 0.207637 0.884771 Fe\n0.520184 0.592407 0.742723 Fe\n0.533622 0.815070 0.053626 Fe\n0.975381 0.389079 0.802738 Fe\n0.999410 0.811113 0.613033 Fe\n0.017133 0.196369 0.407836 Fe\n0.976029 0.584054 0.238488 Fe\n0.033238 0.006131 0.003200 Fe\n0.806566 0.250781 0.708051 O\n0.839537 0.874235 0.924809 O\n0.829232 0.663780 0.551682 O\n0.831247 0.060392 0.312825 O\n0.795251 0.452668 0.124514 O\n0.677815 0.455341 0.628780 O\n0.662984 0.667141 0.060980 O\n0.665904 0.851792 0.408290 O\n0.298765 0.344651 0.992490 O\n0.338827 0.744777 0.754768 O\n0.321806 0.137151 0.572586 O\n0.332048 0.940975 0.161128 O\n0.327007 0.554736 0.395363 O\n0.187288 0.144030 0.078999 O\n0.191199 0.947864 0.675360 O\n0.181658 0.337194 0.484892 O\n0.689090 0.061743 0.820588 F\n0.680510 0.257980 0.214833 F\n0.167451 0.543255 0.893902 F\n0.158836 0.743563 0.263026 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.465497101025442,
"density_atomic": 0.0911350017765693,
"volume": 340.1547089009885,
"volume_molar": 6.607933990898637,
"formula_full": "Mg1 Fe10 O16 F4",
"formula_reduced": "MgFe10(O4F)4",
"formula_anonymous": "AB4C10D16",
"energy": -225.56045754,
"energy_per_atom": -7.276143791612903,
"energy_above_hull": null,
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"energy_uncorrected": -190.16045754,
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"updated_at": "2021-11-28T01:35:52.302000Z",
"spacegroup": 1
},
{
"id": "mp-1287701",
"created_at": "2022-09-04T14:42:39.280231Z",
"structure_string": "Li4 Mn6 Co2 O16\n1.0\n4.178804 -4.312778 0.060490\n-0.060563 4.312827 -4.178589\n4.016338 4.028895 8.134442\nLi Mn Co O\n4 6 2 16\ndirect\n0.066852 0.115269 0.182108 Li\n0.567039 0.115351 0.682335 Li\n0.433145 0.884751 0.317901 Li\n0.932994 0.884639 0.817693 Li\n0.499991 0.500124 0.000187 Mn\n0.500074 0.000235 0.000131 Mn\n0.999873 0.500056 0.000128 Mn\n0.999987 0.499914 0.499826 Mn\n0.999891 0.999706 0.499848 Mn\n0.500164 0.499955 0.499845 Mn\n0.250003 0.499990 0.750001 Co\n0.749999 0.499997 0.249999 Co\n0.145401 0.241834 0.387201 O\n0.645365 0.242025 0.887398 O\n0.354576 0.758173 0.112791 O\n0.854627 0.757974 0.612607 O\n0.911663 0.254876 0.614432 O\n0.411618 0.254986 0.114569 O\n0.353715 0.268652 0.622364 O\n0.853746 0.268723 0.122466 O\n0.359622 0.702813 0.614439 O\n0.859553 0.702952 0.114567 O\n0.140403 0.297210 0.885574 O\n0.640442 0.297038 0.385431 O\n0.146284 0.731335 0.877627 O\n0.646242 0.731278 0.377527 O\n0.588328 0.745110 0.885578 O\n0.088402 0.745034 0.385427 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.243528823359388,
"density_atomic": 0.09785223946299829,
"volume": 286.1457249589866,
"volume_molar": 6.1543208341973665,
"formula_full": "Li4 Mn6 Co2 O16",
"formula_reduced": "Li2Mn3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -210.67126312,
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"energy_uncorrected": -186.39526312,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.079000Z",
"spacegroup": 12
},
{
"id": "mp-1233043",
"created_at": "2022-09-04T14:42:28.298684Z",
"structure_string": "La2 Mg1 Cr1 O6\n1.0\n4.823920 -0.007729 2.694368\n1.577681 4.558639 2.694368\n-0.010871 -0.007729 5.525370\nLa Mg Cr O\n2 1 1 6\ndirect\n0.751723 0.751723 0.751723 La\n0.248277 0.248277 0.248277 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cr\n0.311219 0.764019 0.172805 O\n0.764019 0.172805 0.311219 O\n0.172805 0.311219 0.764019 O\n0.688781 0.235981 0.827195 O\n0.827195 0.688781 0.235981 O\n0.235981 0.827195 0.688781 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mg-O",
"density": 6.1377633536124545,
"density_atomic": 0.08211904420143132,
"volume": 121.77443243823949,
"volume_molar": 7.333427731121882,
"formula_full": "La2 Mg1 Cr1 O6",
"formula_reduced": "La2MgCrO6",
"formula_anonymous": "ABC2D6",
"energy": -82.94066095999997,
"energy_per_atom": -8.294066095999998,
"energy_above_hull": null,
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"band_gap": 1.1380999999999997,
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"updated_at": "2021-11-28T01:35:51.669000Z",
"spacegroup": 148
},
{
"id": "mp-1222217",
"created_at": "2022-09-04T14:42:38.810612Z",
"structure_string": "Mn9 Ga2 Sn1 C3\n1.0\n4.797536 0.000000 0.000000\n0.000000 4.797536 0.000000\n0.000000 0.000000 14.273913\nMn Ga Sn C\n9 2 1 3\ndirect\n0.500000 0.500000 0.991018 Mn\n0.500000 0.500000 0.342315 Mn\n0.500000 0.500000 0.666667 Mn\n0.500000 0.000000 0.166667 Mn\n0.500000 0.000000 0.500228 Mn\n0.500000 0.000000 0.833105 Mn\n0.000000 0.500000 0.166667 Mn\n0.000000 0.500000 0.500228 Mn\n0.000000 0.500000 0.833105 Mn\n0.500000 0.500000 0.504843 Ga\n0.500000 0.500000 0.828490 Ga\n0.500000 0.500000 0.166667 Sn\n0.000000 0.000000 0.999640 C\n0.000000 0.000000 0.333693 C\n0.000000 0.000000 0.666667 C\n",
"nsites": 15,
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"elements": [
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"C"
],
"chemical_system": "C-Ga-Mn-Sn",
"density": 3.9860536473602046,
"density_atomic": 0.04565745808224224,
"volume": 328.5334013334837,
"volume_molar": 13.189829247945406,
"formula_full": "Mn9 Ga2 Sn1 C3",
"formula_reduced": "Mn9Ga2SnC3",
"formula_anonymous": "AB2C3D9",
"energy": -89.18091411,
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"updated_at": "2021-11-28T01:35:49.057000Z",
"spacegroup": 123
},
{
"id": "mp-1186403",
"created_at": "2022-09-04T14:42:38.943469Z",
"structure_string": "Pa1 Ta1 O3\n1.0\n4.037848 0.000000 0.000000\n0.000000 4.037848 0.000000\n0.000000 0.000000 4.037848\nPa Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 11.602190651338695,
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"volume": 65.83394786941436,
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"formula_full": "Pa1 Ta1 O3",
"formula_reduced": "PaTaO3",
"formula_anonymous": "ABC3",
"energy": -49.32444794,
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"energy_uncorrected": -47.26344794,
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"updated_at": "2021-11-28T01:35:52.002000Z",
"spacegroup": 221
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{
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{
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}