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{
"count": 146323,
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"results": [
{
"id": "mp-777292",
"created_at": "2022-09-04T14:42:21.709212Z",
"structure_string": "Ba12 Y8 Br48\n1.0\n13.406707 0.000000 0.000000\n0.000000 12.875328 0.000000\n0.000000 11.704253 16.963138\nBa Y Br\n12 8 48\ndirect\n0.204715 0.434216 0.529077 Ba\n0.130086 0.716970 0.152827 Ba\n0.339736 0.972799 0.900598 Ba\n0.630086 0.283030 0.347173 Ba\n0.839736 0.027201 0.599402 Ba\n0.704715 0.565784 0.970923 Ba\n0.295285 0.434216 0.029077 Ba\n0.160264 0.972799 0.400598 Ba\n0.369914 0.716970 0.652827 Ba\n0.660264 0.027201 0.099402 Ba\n0.869914 0.283030 0.847173 Ba\n0.795285 0.565784 0.470923 Ba\n0.479794 0.628236 0.132140 Y\n0.979794 0.371764 0.367860 Y\n0.525880 0.116301 0.639495 Y\n0.025880 0.883699 0.860505 Y\n0.974120 0.116301 0.139495 Y\n0.474120 0.883699 0.360505 Y\n0.020206 0.628236 0.632140 Y\n0.520206 0.371764 0.867860 Y\n0.629197 0.807210 0.068229 Br\n0.634992 0.344319 0.542096 Br\n0.800481 0.515590 0.333634 Br\n0.921608 0.109768 0.786792 Br\n0.122516 0.546117 0.350798 Br\n0.352792 0.827824 0.096268 Br\n0.107368 0.942134 0.967123 Br\n0.476498 0.158388 0.752017 Br\n0.191248 0.020800 0.767915 Br\n0.359411 0.238350 0.543023 Br\n0.988927 0.482879 0.209184 Br\n0.455568 0.685691 0.974195 Br\n0.488927 0.517121 0.290816 Br\n0.955568 0.314309 0.525805 Br\n0.859411 0.761650 0.956977 Br\n0.691248 0.979200 0.732085 Br\n0.607368 0.057866 0.532877 Br\n0.852792 0.172176 0.403732 Br\n0.976498 0.841612 0.747983 Br\n0.622516 0.453883 0.149202 Br\n0.300481 0.484410 0.166366 Br\n0.129197 0.192790 0.431771 Br\n0.421608 0.890232 0.713208 Br\n0.134992 0.655681 0.957904 Br\n0.865008 0.344319 0.042096 Br\n0.578392 0.109768 0.286792 Br\n0.870803 0.807210 0.568229 Br\n0.699519 0.515590 0.833634 Br\n0.377484 0.546117 0.850798 Br\n0.023502 0.158388 0.252017 Br\n0.147208 0.827824 0.596268 Br\n0.392632 0.942134 0.467123 Br\n0.308752 0.020800 0.267915 Br\n0.140589 0.238350 0.043023 Br\n0.044432 0.685691 0.474195 Br\n0.511073 0.482879 0.709184 Br\n0.544432 0.314309 0.025805 Br\n0.011073 0.517121 0.790816 Br\n0.640589 0.761650 0.456977 Br\n0.808752 0.979200 0.232085 Br\n0.523502 0.841612 0.247983 Br\n0.892632 0.057866 0.032877 Br\n0.647208 0.172176 0.903732 Br\n0.877484 0.453883 0.649202 Br\n0.078392 0.890232 0.213208 Br\n0.199519 0.484410 0.666366 Br\n0.365008 0.655681 0.457904 Br\n0.370803 0.192790 0.931771 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 3.5129594985103934,
"density_atomic": 0.023223212592554974,
"volume": 2928.1047886458146,
"volume_molar": 25.931557643022273,
"formula_full": "Ba12 Y8 Br48",
"formula_reduced": "Ba3Y2Br12",
"formula_anonymous": "A2B3C12",
"energy": -315.7976388999999,
"energy_per_atom": -4.644082924999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.1656389,
"band_gap": 4.0607,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.697000Z",
"spacegroup": 14
},
{
"id": "mp-1259697",
"created_at": "2022-09-04T14:42:23.789499Z",
"structure_string": "Cs2 Sr2 Si2 H2 O8\n1.0\n5.544186 0.000000 -3.073875\n0.000000 8.259284 0.000000\n0.215397 0.000000 5.776432\nCs Sr Si H O\n2 2 2 2 8\ndirect\n0.384427 0.804990 0.649575 Cs\n0.615573 0.304990 0.350425 Cs\n0.098565 0.557616 0.029314 Sr\n0.901435 0.057616 0.970686 Sr\n0.760322 0.739820 0.340389 Si\n0.239678 0.239820 0.659611 Si\n0.911631 0.994795 0.477853 H\n0.088369 0.494795 0.522147 H\n0.481338 0.688373 0.199232 O\n0.518662 0.188373 0.800768 O\n0.871536 0.769490 0.134534 O\n0.128464 0.269490 0.865466 O\n0.922483 0.609050 0.566365 O\n0.077517 0.109050 0.433635 O\n0.793681 0.918868 0.505721 O\n0.206319 0.418868 0.494279 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Sr",
"Si",
"H",
"O"
],
"chemical_system": "Cs-H-O-Si-Sr",
"density": 3.857900283762533,
"density_atomic": 0.05926427762554966,
"volume": 269.97713700474054,
"volume_molar": 10.161502006402202,
"formula_full": "Cs2 Sr2 Si2 H2 O8",
"formula_reduced": "CsSrSiHO4",
"formula_anonymous": "ABCDE4",
"energy": -105.58784275,
"energy_per_atom": -6.599240171875,
"energy_above_hull": null,
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"band_gap": 3.9486,
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"updated_at": "2021-11-28T01:35:46.970000Z",
"spacegroup": 4
},
{
"id": "mp-626361",
"created_at": "2022-09-04T14:42:22.912606Z",
"structure_string": "Pr2 H6 O6\n1.0\n3.738775 0.000000 0.000000\n0.000000 6.555658 0.000000\n0.000000 3.186110 5.753376\nPr H O\n2 6 6\ndirect\n0.250000 0.671254 0.667233 Pr\n0.750000 0.328746 0.332767 Pr\n0.250000 0.705056 0.146855 H\n0.250000 0.159374 0.701775 H\n0.250000 0.142734 0.123472 H\n0.750000 0.294944 0.853145 H\n0.750000 0.840626 0.298225 H\n0.750000 0.857266 0.876528 H\n0.250000 0.601059 0.313970 O\n0.250000 0.087319 0.602745 O\n0.250000 0.308268 0.077143 O\n0.750000 0.398941 0.686030 O\n0.750000 0.912681 0.397255 O\n0.750000 0.691732 0.922857 O\n",
"nsites": 14,
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"elements": [
"Pr",
"H",
"O"
],
"chemical_system": "H-O-Pr",
"density": 4.520149858293639,
"density_atomic": 0.09927951784964636,
"volume": 141.0159950736492,
"volume_molar": 6.065844083892729,
"formula_full": "Pr2 H6 O6",
"formula_reduced": "Pr(HO)3",
"formula_anonymous": "AB3C3",
"energy": -90.405475,
"energy_per_atom": -6.457533928571428,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -86.283475,
"band_gap": 4.131,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.588000Z",
"spacegroup": 11
},
{
"id": "mp-779704",
"created_at": "2022-09-04T14:42:18.678803Z",
"structure_string": "Si2 Hg4 O8\n1.0\n0.000000 5.612409 5.685788\n3.302271 0.000000 5.685788\n3.302271 5.612409 0.000000\nSi Hg O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.934908 0.565092 0.934908 Hg\n0.565092 0.934908 0.565092 Hg\n0.315092 0.684908 0.315092 Hg\n0.684908 0.315092 0.684908 Hg\n0.849035 0.311805 0.968128 O\n0.871032 0.968128 0.311805 O\n0.311805 0.849035 0.871032 O\n0.968128 0.871032 0.849035 O\n0.281872 0.378968 0.400965 O\n0.938195 0.400965 0.378968 O\n0.378968 0.281872 0.938195 O\n0.400965 0.938195 0.281872 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Si",
"Hg",
"O"
],
"chemical_system": "Hg-O-Si",
"density": 7.77275609256211,
"density_atomic": 0.06642710940492584,
"volume": 210.75732672121725,
"volume_molar": 9.065787769403427,
"formula_full": "Si2 Hg4 O8",
"formula_reduced": "Si(HgO2)2",
"formula_anonymous": "AB2C4",
"energy": -75.95499534999999,
"energy_per_atom": -5.425356810714285,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -70.45899535,
"band_gap": 1.2322,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.587000Z",
"spacegroup": 70
},
{
"id": "mp-572987",
"created_at": "2022-09-04T14:42:21.700498Z",
"structure_string": "Ni16 Se16 O48\n1.0\n4.973223 7.866997 0.000000\n-4.973223 7.866997 0.000000\n0.000000 5.259562 13.970958\nNi Se O\n16 16 48\ndirect\n0.046773 0.814715 0.533926 Ni\n0.589991 0.877665 0.582954 Ni\n0.682867 0.868431 0.241820 Ni\n0.624106 0.895997 0.910338 Ni\n0.317133 0.131570 0.758180 Ni\n0.895997 0.624106 0.410338 Ni\n0.868431 0.682867 0.741820 Ni\n0.122335 0.410009 0.917046 Ni\n0.185285 0.953227 0.966074 Ni\n0.410009 0.122335 0.417046 Ni\n0.104003 0.375894 0.589662 Ni\n0.953227 0.185285 0.466074 Ni\n0.375894 0.104003 0.089662 Ni\n0.131569 0.317133 0.258180 Ni\n0.877665 0.589991 0.082954 Ni\n0.814715 0.046773 0.033926 Ni\n0.799125 0.030888 0.364037 Se\n0.294729 0.933374 0.350548 Se\n0.705271 0.066626 0.649452 Se\n0.244124 0.508918 0.396537 Se\n0.200875 0.969112 0.635963 Se\n0.969112 0.200875 0.135963 Se\n0.066626 0.705271 0.149452 Se\n0.477959 0.712538 0.818534 Se\n0.755876 0.491082 0.603463 Se\n0.287462 0.522041 0.681466 Se\n0.030888 0.799125 0.864037 Se\n0.933374 0.294729 0.850548 Se\n0.712538 0.477959 0.318534 Se\n0.508918 0.244124 0.896537 Se\n0.491082 0.755876 0.103463 Se\n0.522041 0.287462 0.181466 Se\n0.936407 0.482687 0.846469 O\n0.284264 0.487051 0.801060 O\n0.191605 0.135460 0.380951 O\n0.674865 0.704947 0.023641 O\n0.704947 0.674865 0.523641 O\n0.877494 0.502405 0.668003 O\n0.634230 0.028915 0.454910 O\n0.391203 0.923795 0.018259 O\n0.135460 0.191605 0.880951 O\n0.608797 0.076205 0.981741 O\n0.325135 0.295053 0.976359 O\n0.497595 0.122506 0.831997 O\n0.147592 0.145912 0.175200 O\n0.971085 0.365770 0.045090 O\n0.361039 0.246003 0.176268 O\n0.043717 0.016119 0.578835 O\n0.923795 0.391203 0.518259 O\n0.900288 0.323828 0.333671 O\n0.028915 0.634230 0.954910 O\n0.512949 0.715736 0.698940 O\n0.487051 0.284264 0.301060 O\n0.122506 0.497595 0.331997 O\n0.365770 0.971085 0.545090 O\n0.099712 0.676172 0.666329 O\n0.956283 0.983881 0.421165 O\n0.715736 0.512949 0.198940 O\n0.638961 0.753997 0.823732 O\n0.517313 0.063593 0.653531 O\n0.726139 0.205447 0.547295 O\n0.323828 0.900288 0.833671 O\n0.076205 0.608797 0.481741 O\n0.794553 0.273861 0.952705 O\n0.676172 0.099712 0.166329 O\n0.854088 0.852408 0.324800 O\n0.753997 0.638961 0.323732 O\n0.145912 0.147592 0.675200 O\n0.852408 0.854088 0.824800 O\n0.246003 0.361039 0.676268 O\n0.482687 0.936407 0.346469 O\n0.808395 0.864540 0.619049 O\n0.983881 0.956283 0.921165 O\n0.502405 0.877494 0.168003 O\n0.864540 0.808395 0.119049 O\n0.205447 0.726139 0.047295 O\n0.295053 0.325135 0.476359 O\n0.016119 0.043717 0.078835 O\n0.063593 0.517313 0.153531 O\n0.273861 0.794553 0.452705 O\n",
"nsites": 80,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Ni-O-Se",
"density": 4.511954129829118,
"density_atomic": 0.0731790700481014,
"volume": 1093.2087541890753,
"volume_molar": 8.229321247238564,
"formula_full": "Ni16 Se16 O48",
"formula_reduced": "NiSeO3",
"formula_anonymous": "ABC3",
"energy": -481.0501435700001,
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"updated_at": "2021-11-28T01:35:45.408000Z",
"spacegroup": 15
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{
"id": "mp-22265",
"created_at": "2022-09-04T14:42:20.819898Z",
"structure_string": "Fe4 Sb8 O16\n1.0\n0.000028 0.000293 6.060995\n8.772030 0.000068 0.000039\n0.000068 8.771939 0.000387\nFe Sb O\n4 8 16\ndirect\n0.750003 0.999847 0.499953 Fe\n0.250007 0.500082 0.999857 Fe\n0.750000 0.500071 0.999878 Fe\n0.249977 0.999844 0.500102 Fe\n0.500000 0.332763 0.322276 Sb\n0.000002 0.322279 0.667242 Sb\n0.500003 0.167247 0.822289 Sb\n0.999995 0.822284 0.832776 Sb\n0.500003 0.667239 0.677724 Sb\n0.000003 0.677729 0.332767 Sb\n0.500004 0.832774 0.177745 Sb\n0.000004 0.177735 0.167246 Sb\n0.749998 0.320752 0.820743 O\n0.249993 0.820739 0.679274 O\n0.750006 0.179262 0.320754 O\n0.249999 0.320745 0.820747 O\n0.749998 0.820741 0.679274 O\n0.250006 0.179257 0.320754 O\n0.249998 0.679274 0.179261 O\n0.749998 0.679264 0.179267 O\n0.499988 0.860616 0.400166 O\n0.000016 0.400149 0.139377 O\n0.499991 0.639403 0.900145 O\n0.999984 0.900149 0.360632 O\n0.500009 0.139391 0.599877 O\n0.999993 0.599865 0.860608 O\n0.500013 0.360632 0.099863 O\n0.000009 0.099867 0.639402 O\n",
"nsites": 28,
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"elements": [
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"Sb",
"O"
],
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"density": 5.174991934186602,
"density_atomic": 0.06003691879465393,
"volume": 466.37969706222333,
"volume_molar": 10.030729226124526,
"formula_full": "Fe4 Sb8 O16",
"formula_reduced": "Fe(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -193.89895079,
"energy_per_atom": -6.9249625282142855,
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"updated_at": "2021-11-28T01:35:46.648000Z",
"spacegroup": 135
},
{
"id": "mp-541299",
"created_at": "2022-09-04T14:42:20.878292Z",
"structure_string": "Zr4 Cd1 P6 O24\n1.0\n7.934633 -4.494856 0.000000\n7.934633 4.494856 0.000000\n5.388361 0.000000 7.357153\nZr Cd P O\n4 1 6 24\ndirect\n0.136475 0.136475 0.136475 Zr\n0.863525 0.863525 0.863525 Zr\n0.648179 0.648179 0.648179 Zr\n0.351821 0.351821 0.351821 Zr\n0.500000 0.500000 0.500000 Cd\n0.953177 0.529826 0.256558 P\n0.529826 0.256558 0.953177 P\n0.256558 0.953177 0.529826 P\n0.046823 0.470174 0.743442 P\n0.470174 0.743442 0.046823 P\n0.743442 0.046823 0.470174 P\n0.991005 0.369511 0.214034 O\n0.369511 0.214034 0.991005 O\n0.214034 0.991005 0.369511 O\n0.008995 0.630489 0.785966 O\n0.630489 0.785966 0.008995 O\n0.785966 0.008995 0.630489 O\n0.508367 0.687686 0.892516 O\n0.687686 0.892516 0.508367 O\n0.892516 0.508367 0.687686 O\n0.491633 0.312314 0.107484 O\n0.312314 0.107484 0.491633 O\n0.107484 0.491633 0.312314 O\n0.062451 0.292381 0.905516 O\n0.292381 0.905516 0.062451 O\n0.905516 0.062451 0.292381 O\n0.937549 0.707619 0.094484 O\n0.707619 0.094484 0.937549 O\n0.094484 0.937549 0.707619 O\n0.553841 0.419472 0.769226 O\n0.419472 0.769226 0.553841 O\n0.769226 0.553841 0.419472 O\n0.446159 0.580528 0.230774 O\n0.580528 0.230774 0.446159 O\n0.230774 0.446159 0.580528 O\n",
"nsites": 35,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cd-O-P-Zr",
"density": 3.3133661734707403,
"density_atomic": 0.06669382625355663,
"volume": 524.7862053518563,
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"formula_full": "Zr4 Cd1 P6 O24",
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"energy": -295.24571255,
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"updated_at": "2021-11-28T01:35:43.615000Z",
"spacegroup": 148
},
{
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}