HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=25",
"results": [
{
"id": "mp-11178",
"created_at": "2022-09-04T14:44:05.733696Z",
"structure_string": "Sr1 Ce1 N2\n1.0\n6.096318 -1.827785 0.000000\n6.096318 1.827785 0.000000\n5.548315 0.000000 3.118026\nSr Ce N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ce\n0.764578 0.764578 0.764578 N\n0.235422 0.235422 0.235422 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Ce",
"N"
],
"chemical_system": "Ce-N-Sr",
"density": 6.111689347396762,
"density_atomic": 0.05756487177547242,
"volume": 69.48682202579566,
"volume_molar": 10.461485580110246,
"formula_full": "Sr1 Ce1 N2",
"formula_reduced": "SrCeN2",
"formula_anonymous": "ABC2",
"energy": -29.78321825,
"energy_per_atom": -7.4458045625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.06121825,
"band_gap": 1.2679999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.957000Z",
"spacegroup": 166
},
{
"id": "mp-557370",
"created_at": "2022-09-04T14:44:05.191615Z",
"structure_string": "Gd12 Fe20 O48\n1.0\n10.309752 0.000000 -3.645048\n-5.154876 8.928508 -3.645048\n0.000000 0.000000 10.935143\nGd Fe O\n12 20 48\ndirect\n0.375000 0.750000 0.125000 Gd\n0.875000 0.625000 0.250000 Gd\n0.375000 0.125000 0.250000 Gd\n0.625000 0.250000 0.875000 Gd\n0.125000 0.375000 0.750000 Gd\n0.250000 0.875000 0.625000 Gd\n0.875000 0.750000 0.625000 Gd\n0.125000 0.250000 0.375000 Gd\n0.250000 0.375000 0.125000 Gd\n0.625000 0.875000 0.750000 Gd\n0.750000 0.125000 0.375000 Gd\n0.750000 0.625000 0.875000 Gd\n0.000000 0.000000 0.500000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.125000 0.750000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.625000 0.750000 0.375000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.625000 0.375000 Fe\n0.000000 0.500000 0.500000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.250000 0.625000 Fe\n0.875000 0.250000 0.125000 Fe\n0.750000 0.375000 0.625000 Fe\n0.375000 0.625000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.625000 0.375000 0.250000 Fe\n0.750000 0.875000 0.125000 Fe\n0.500000 0.500000 0.000000 Fe\n0.125000 0.875000 0.250000 Fe\n0.125105 0.595727 0.916624 O\n0.529378 0.625105 0.708481 O\n0.874895 0.970622 0.791519 O\n0.904273 0.374895 0.583376 O\n0.125105 0.029378 0.208481 O\n0.291519 0.320896 0.916624 O\n0.083376 0.708481 0.679104 O\n0.820896 0.791519 0.416624 O\n0.529378 0.404273 0.820896 O\n0.179104 0.470622 0.595727 O\n0.095727 0.970622 0.679104 O\n0.179104 0.208481 0.583376 O\n0.416624 0.095727 0.625105 O\n0.416624 0.820896 0.791519 O\n0.029378 0.208481 0.125105 O\n0.625105 0.416624 0.095727 O\n0.791519 0.416624 0.820896 O\n0.208481 0.125105 0.029378 O\n0.970622 0.791519 0.874895 O\n0.595727 0.179104 0.470622 O\n0.208481 0.583376 0.179104 O\n0.029378 0.320896 0.904273 O\n0.679104 0.095727 0.970622 O\n0.583376 0.179104 0.208481 O\n0.374895 0.291519 0.470622 O\n0.083376 0.874895 0.404273 O\n0.583376 0.904273 0.374895 O\n0.916624 0.125105 0.595727 O\n0.404273 0.083376 0.874895 O\n0.820896 0.529378 0.404273 O\n0.625105 0.708481 0.529378 O\n0.904273 0.029378 0.320896 O\n0.291519 0.470622 0.374895 O\n0.095727 0.625105 0.416624 O\n0.374895 0.583376 0.904273 O\n0.320896 0.916624 0.291519 O\n0.708481 0.679104 0.083376 O\n0.970622 0.679104 0.095727 O\n0.679104 0.083376 0.708481 O\n0.470622 0.595727 0.179104 O\n0.595727 0.916624 0.125105 O\n0.791519 0.874895 0.970622 O\n0.404273 0.820896 0.529378 O\n0.320896 0.904273 0.029378 O\n0.916624 0.291519 0.320896 O\n0.470622 0.374895 0.291519 O\n0.874895 0.404273 0.083376 O\n0.708481 0.529378 0.625105 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"O"
],
"chemical_system": "Fe-Gd-O",
"density": 6.222349116993652,
"density_atomic": 0.07947644077209624,
"volume": 1006.5876028520842,
"volume_molar": 7.577265289557785,
"formula_full": "Gd12 Fe20 O48",
"formula_reduced": "Gd3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -621.0002011400001,
"energy_per_atom": -7.76250251425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.90420114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7266651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.837000Z",
"spacegroup": 230
},
{
"id": "mp-684031",
"created_at": "2022-09-04T14:44:05.200377Z",
"structure_string": "Mg6 Ti4 Al36\n1.0\n0.000000 7.382370 7.382370\n7.382370 0.000000 7.382370\n7.382370 7.382370 0.000000\nMg Ti Al\n6 4 36\ndirect\n0.250000 0.250000 0.250000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.449773 0.182072 0.449773 Al\n0.888790 0.888790 0.611210 Al\n0.888790 0.611210 0.611210 Al\n0.182072 0.449773 0.449773 Al\n0.361210 0.638790 0.361210 Al\n0.331618 0.800227 0.067928 Al\n0.918382 0.182072 0.449773 Al\n0.449773 0.918382 0.449773 Al\n0.800227 0.067928 0.331618 Al\n0.638790 0.361210 0.361210 Al\n0.638790 0.361210 0.638790 Al\n0.331618 0.800227 0.800227 Al\n0.800227 0.331618 0.067928 Al\n0.800227 0.331618 0.800227 Al\n0.449773 0.918382 0.182072 Al\n0.638790 0.638790 0.361210 Al\n0.918382 0.449773 0.449773 Al\n0.067928 0.331618 0.800227 Al\n0.361210 0.638790 0.638790 Al\n0.449773 0.182072 0.918382 Al\n0.331618 0.067928 0.800227 Al\n0.182072 0.918382 0.449773 Al\n0.182072 0.449773 0.918382 Al\n0.611210 0.888790 0.611210 Al\n0.067928 0.800227 0.331618 Al\n0.800227 0.800227 0.067928 Al\n0.918382 0.449773 0.182072 Al\n0.611210 0.888790 0.888790 Al\n0.888790 0.611210 0.888790 Al\n0.449773 0.449773 0.182072 Al\n0.611210 0.611210 0.888790 Al\n0.449773 0.449773 0.918382 Al\n0.067928 0.800227 0.800227 Al\n0.361210 0.361210 0.638790 Al\n0.800227 0.800227 0.331618 Al\n0.800227 0.067928 0.800227 Al\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Al"
],
"chemical_system": "Al-Mg-Ti",
"density": 2.7005341582199587,
"density_atomic": 0.05716634317076934,
"volume": 804.6692765109561,
"volume_molar": 10.534416626948566,
"formula_full": "Mg6 Ti4 Al36",
"formula_reduced": "Mg3(TiAl9)2",
"formula_anonymous": "A2B3C18",
"energy": -183.41147778,
"energy_per_atom": -3.9872060386956525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.41147778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.206000Z",
"spacegroup": 227
},
{
"id": "mp-1199347",
"created_at": "2022-09-04T14:44:05.205593Z",
"structure_string": "Zn6 P8 H56 C16 N4 O24\n1.0\n0.000000 8.144732 16.444400\n4.703327 0.000000 16.444400\n4.703327 8.144732 0.000000\nZn P H C N O\n6 8 56 16 4 24\ndirect\n0.614078 0.614078 0.885922 Zn\n0.885922 0.885922 0.614078 Zn\n0.635922 0.635922 0.364078 Zn\n0.364078 0.364078 0.635922 Zn\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.416011 0.718998 0.725685 P\n0.139306 0.725685 0.718998 P\n0.725685 0.139306 0.416011 P\n0.718998 0.416011 0.139306 P\n0.833989 0.531002 0.524315 P\n0.110694 0.524315 0.531002 P\n0.524315 0.110694 0.833989 P\n0.531002 0.833989 0.110694 P\n0.238069 0.866464 0.815658 H\n0.079808 0.815658 0.866464 H\n0.815658 0.079808 0.238069 H\n0.866464 0.238069 0.079808 H\n0.011931 0.383536 0.434342 H\n0.170192 0.434342 0.383536 H\n0.434342 0.170192 0.011931 H\n0.383536 0.011931 0.170192 H\n0.639647 0.341997 0.971082 H\n0.047274 0.971082 0.341997 H\n0.971082 0.047274 0.639647 H\n0.341997 0.639647 0.047274 H\n0.610353 0.908003 0.278918 H\n0.202726 0.278918 0.908003 H\n0.278918 0.202726 0.610353 H\n0.908003 0.610353 0.202726 H\n0.702572 0.192118 0.888603 H\n0.216708 0.888603 0.192118 H\n0.888603 0.216708 0.702572 H\n0.192118 0.702572 0.216708 H\n0.547428 0.057882 0.361397 H\n0.033292 0.361397 0.057882 H\n0.361397 0.033292 0.547428 H\n0.057882 0.547428 0.033292 H\n0.599463 0.354890 0.814041 H\n0.231606 0.814041 0.354890 H\n0.814041 0.231606 0.599463 H\n0.354890 0.599463 0.231606 H\n0.650537 0.895110 0.435959 H\n0.018394 0.435959 0.895110 H\n0.435959 0.018394 0.650537 H\n0.895110 0.650537 0.018394 H\n0.350911 0.467939 0.315378 H\n0.865772 0.315378 0.467939 H\n0.315378 0.865772 0.350911 H\n0.467939 0.350911 0.865772 H\n0.899089 0.782061 0.934622 H\n0.384228 0.934622 0.782061 H\n0.934622 0.384228 0.899089 H\n0.782061 0.899089 0.384228 H\n0.471146 0.295644 0.159759 H\n0.073451 0.159759 0.295644 H\n0.159759 0.073451 0.471146 H\n0.295644 0.471146 0.073451 H\n0.778854 0.954356 0.090241 H\n0.176549 0.090241 0.954356 H\n0.090241 0.176549 0.778854 H\n0.954356 0.778854 0.176549 H\n0.575328 0.280485 0.181776 H\n0.962411 0.181776 0.280485 H\n0.181776 0.962411 0.575328 H\n0.280485 0.575328 0.962411 H\n0.674672 0.969515 0.068224 H\n0.287589 0.068224 0.969515 H\n0.068224 0.287589 0.674672 H\n0.969515 0.674672 0.287589 H\n0.608609 0.322585 0.923003 C\n0.145804 0.923003 0.322585 C\n0.923003 0.145804 0.608609 C\n0.322585 0.608609 0.145804 C\n0.641391 0.927415 0.326997 C\n0.104196 0.326997 0.927415 C\n0.326997 0.104196 0.641391 C\n0.927415 0.641391 0.104196 C\n0.460585 0.365529 0.188943 C\n0.984943 0.188943 0.365529 C\n0.188943 0.984943 0.460585 C\n0.365529 0.460585 0.984943 C\n0.789415 0.884471 0.061057 C\n0.265057 0.061057 0.884471 C\n0.061057 0.265057 0.789415 C\n0.884471 0.789415 0.265057 C\n0.439124 0.439124 0.060876 N\n0.060876 0.060876 0.439124 N\n0.810876 0.810876 0.189124 N\n0.189124 0.189124 0.810876 N\n0.449366 0.707486 0.861025 O\n0.982123 0.861025 0.707486 O\n0.861025 0.982123 0.449366 O\n0.707486 0.449366 0.982123 O\n0.800634 0.542514 0.388975 O\n0.267877 0.388975 0.542514 O\n0.388975 0.267877 0.800634 O\n0.542514 0.800634 0.267877 O\n0.799875 0.491642 0.661225 O\n0.047258 0.661225 0.491642 O\n0.661225 0.047258 0.799875 O\n0.491642 0.799875 0.047258 O\n0.450125 0.758358 0.588775 O\n0.202742 0.588775 0.758358 O\n0.588775 0.202742 0.450125 O\n0.758358 0.450125 0.202742 O\n0.496972 0.568868 0.657339 O\n0.276821 0.657339 0.568868 O\n0.657339 0.276821 0.496972 O\n0.568868 0.496972 0.276821 O\n0.753028 0.681132 0.592661 O\n0.973179 0.592661 0.681132 O\n0.592661 0.973179 0.753028 O\n0.681132 0.753028 0.973179 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.7514686064140645,
"density_atomic": 0.09048463746888004,
"volume": 1259.882375493934,
"volume_molar": 6.655428952866355,
"formula_full": "Zn6 P8 H56 C16 N4 O24",
"formula_reduced": "Zn3P4H28C8(NO6)2",
"formula_anonymous": "A2B3C4D8E12F28",
"energy": -641.53756006,
"energy_per_atom": -5.627522456666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -625.04956006,
"band_gap": 4.9546,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.156000Z",
"spacegroup": 70
},
{
"id": "mp-561249",
"created_at": "2022-09-04T14:44:05.207118Z",
"structure_string": "Ba17 Er16 Zn8 Pt4 O57\n1.0\n-11.513933 11.513933 2.870489\n11.513933 -11.513933 2.870489\n11.513933 11.513933 -2.870489\nBa Er Zn Pt O\n17 16 8 4 57\ndirect\n0.732104 0.810920 0.543024 Ba\n0.267896 0.189080 0.456976 Ba\n0.810920 0.267896 0.078815 Ba\n0.932395 0.558168 0.490563 Ba\n0.067605 0.441832 0.509437 Ba\n0.111669 0.275893 0.387562 Ba\n0.657229 0.350351 0.007581 Ba\n0.350351 0.342771 0.693122 Ba\n0.724107 0.111669 0.835776 Ba\n0.441832 0.932395 0.374227 Ba\n0.275893 0.888331 0.164224 Ba\n0.649649 0.657229 0.306878 Ba\n0.558168 0.067605 0.625773 Ba\n0.342771 0.649649 0.992419 Ba\n0.000000 0.000000 0.000000 Ba\n0.189080 0.732104 0.921185 Ba\n0.888331 0.724107 0.612438 Ba\n0.748973 0.493689 0.242662 Er\n0.400631 0.511634 0.912265 Er\n0.506311 0.748973 0.255283 Er\n0.674392 0.950356 0.624748 Er\n0.049644 0.674392 0.724036 Er\n0.488366 0.400631 0.888997 Er\n0.493689 0.251027 0.744717 Er\n0.948017 0.171872 0.119889 Er\n0.950356 0.325608 0.275964 Er\n0.251027 0.506311 0.757338 Er\n0.051983 0.828128 0.880111 Er\n0.325608 0.049644 0.375252 Er\n0.171872 0.051983 0.223855 Er\n0.599369 0.488366 0.087735 Er\n0.511634 0.599369 0.111003 Er\n0.828128 0.948017 0.776145 Er\n0.212066 0.379650 0.591716 Zn\n0.924485 0.867138 0.791623 Zn\n0.132862 0.924485 0.057347 Zn\n0.075515 0.132862 0.208377 Zn\n0.787934 0.620350 0.408284 Zn\n0.867138 0.075515 0.942653 Zn\n0.379650 0.787934 0.167584 Zn\n0.620350 0.212066 0.832416 Zn\n0.144382 0.582590 0.726972 Pt\n0.417410 0.144382 0.561792 Pt\n0.582590 0.855618 0.438208 Pt\n0.855618 0.417410 0.273028 Pt\n0.161648 0.186673 0.845500 O\n0.401025 0.633819 0.521444 O\n0.176628 0.494884 0.176218 O\n0.768347 0.392590 0.160937 O\n0.505116 0.681334 0.681744 O\n0.590199 0.236676 0.310405 O\n0.813327 0.658828 0.974976 O\n0.823372 0.505116 0.823782 O\n0.158450 0.842262 0.000713 O\n0.112375 0.879580 0.478556 O\n0.925476 0.722642 0.148014 O\n0.186673 0.341172 0.025024 O\n0.607410 0.768347 0.375757 O\n0.681334 0.999590 0.176218 O\n0.318666 0.000410 0.823782 O\n0.000410 0.176628 0.681744 O\n0.926271 0.279794 0.689595 O\n0.341172 0.316148 0.154500 O\n0.074524 0.277358 0.851986 O\n0.494884 0.318666 0.318256 O\n0.279794 0.590199 0.353523 O\n0.887625 0.120420 0.521444 O\n0.658828 0.683852 0.845500 O\n0.316148 0.161648 0.974976 O\n0.879580 0.401025 0.767206 O\n0.239415 0.299079 0.538494 O\n0.366181 0.887625 0.767206 O\n0.054670 0.564768 0.619438 O\n0.842262 0.841550 0.683812 O\n0.435232 0.054670 0.489902 O\n0.277358 0.425372 0.202834 O\n0.500000 0.500000 0.000000 O\n0.838352 0.813327 0.154500 O\n0.120420 0.598975 0.232794 O\n0.157738 0.158450 0.316188 O\n0.633819 0.112375 0.232794 O\n0.425372 0.222538 0.148014 O\n0.760585 0.700921 0.461506 O\n0.392590 0.231653 0.624243 O\n0.073729 0.720206 0.310405 O\n0.236676 0.926271 0.646477 O\n0.841550 0.157738 0.999287 O\n0.683852 0.838352 0.025024 O\n0.598975 0.366181 0.478556 O\n0.763324 0.073729 0.353523 O\n0.945330 0.435232 0.380562 O\n0.720206 0.409801 0.646477 O\n0.777462 0.925476 0.202834 O\n0.222538 0.074524 0.797166 O\n0.409801 0.763324 0.689595 O\n0.231653 0.607410 0.839063 O\n0.574628 0.777462 0.851986 O\n0.564768 0.945330 0.510098 O\n0.700921 0.239415 0.940336 O\n0.999590 0.823372 0.318256 O\n0.722642 0.574628 0.797166 O\n0.299079 0.760585 0.059664 O\n",
"nsites": 102,
"nelements": 5,
"elements": [
"Ba",
"Er",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-Er-O-Pt-Zn",
"density": 7.883161362406491,
"density_atomic": 0.0670095802614471,
"volume": 1522.1704061125731,
"volume_molar": 8.986984751290471,
"formula_full": "Ba17 Er16 Zn8 Pt4 O57",
"formula_reduced": "Ba17Er16Zn8Pt4O57",
"formula_anonymous": "A4B8C16D17E57",
"energy": -728.5004371699999,
"energy_per_atom": -7.1421611487254895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -689.34143717,
"band_gap": 2.3049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.440000Z",
"spacegroup": 87
},
{
"id": "mp-1191314",
"created_at": "2022-09-04T14:44:05.213469Z",
"structure_string": "Y2 Ni12 As7\n1.0\n4.676327 -8.099637 0.000000\n4.676327 8.099637 0.000000\n0.000000 0.000000 3.824167\nY Ni As\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Y\n0.333333 0.666667 0.500000 Y\n0.055170 0.619041 0.000000 Ni\n0.563871 0.944830 0.000000 Ni\n0.380959 0.436129 0.000000 Ni\n0.278927 0.126414 0.000000 Ni\n0.847487 0.721073 0.000000 Ni\n0.873586 0.152513 0.000000 Ni\n0.426047 0.047021 0.500000 Ni\n0.620974 0.573953 0.500000 Ni\n0.952979 0.379026 0.500000 Ni\n0.095609 0.884647 0.500000 Ni\n0.789038 0.904391 0.500000 Ni\n0.115353 0.210962 0.500000 Ni\n0.287355 0.882977 0.000000 As\n0.595622 0.712645 0.000000 As\n0.117023 0.404378 0.000000 As\n0.406123 0.295855 0.500000 As\n0.889733 0.593877 0.500000 As\n0.704145 0.110267 0.500000 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Y",
"Ni",
"As"
],
"chemical_system": "As-Ni-Y",
"density": 8.062642522818988,
"density_atomic": 0.07249065462097229,
"volume": 289.69251429444927,
"volume_molar": 8.307471896188027,
"formula_full": "Y2 Ni12 As7",
"formula_reduced": "Y2Ni12As7",
"formula_anonymous": "A2B7C12",
"energy": -126.15800363,
"energy_per_atom": -6.0075239823809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.15800363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.927000Z",
"spacegroup": 174
},
{
"id": "mp-1247363",
"created_at": "2022-09-04T14:44:05.220345Z",
"structure_string": "Mn2 Cd6 N6\n1.0\n7.188537 0.002545 0.000000\n-3.608657 6.231291 0.000000\n0.000000 0.000000 4.767905\nMn Cd N\n2 6 6\ndirect\n0.666088 0.333043 0.750000 Mn\n0.333912 0.666957 0.250000 Mn\n0.813698 0.626741 0.250000 Cd\n0.813142 0.186401 0.250000 Cd\n0.372283 0.186424 0.250000 Cd\n0.186302 0.373259 0.750000 Cd\n0.186858 0.813599 0.750000 Cd\n0.627717 0.813576 0.750000 Cd\n0.810173 0.620213 0.750000 N\n0.809645 0.189413 0.750000 N\n0.378372 0.189453 0.750000 N\n0.189827 0.379787 0.250000 N\n0.190355 0.810587 0.250000 N\n0.621628 0.810547 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"N"
],
"chemical_system": "Cd-Mn-N",
"density": 6.750328101093198,
"density_atomic": 0.06553795151789774,
"volume": 213.61668584006236,
"volume_molar": 9.188783934382531,
"formula_full": "Mn2 Cd6 N6",
"formula_reduced": "Mn(CdN)3",
"formula_anonymous": "AB3C3",
"energy": -71.60894502,
"energy_per_atom": -5.114924644285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.44294502,
"band_gap": 0.1821999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.364000Z",
"spacegroup": 194
},
{
"id": "mp-752569",
"created_at": "2022-09-04T14:44:05.223856Z",
"structure_string": "La6 Sc2 O12\n1.0\n4.814290 -5.010848 0.000000\n4.814290 5.010848 0.000000\n-0.401142 0.000000 6.937223\nLa Sc O\n6 2 12\ndirect\n0.439710 0.746270 0.932114 La\n0.253730 0.067886 0.560290 La\n0.067886 0.560290 0.253730 La\n0.932114 0.439710 0.746270 La\n0.746270 0.932114 0.439710 La\n0.560290 0.253730 0.067886 La\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.078941 0.702373 0.935818 O\n0.297627 0.064182 0.921059 O\n0.203490 0.412265 0.539448 O\n0.064182 0.921059 0.297627 O\n0.587735 0.460552 0.796510 O\n0.460552 0.796510 0.587735 O\n0.539448 0.203490 0.412265 O\n0.412265 0.539448 0.203490 O\n0.935818 0.078941 0.702373 O\n0.796510 0.587735 0.460552 O\n0.702373 0.935818 0.078941 O\n0.921059 0.297627 0.064182 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Sc",
"O"
],
"chemical_system": "La-O-Sc",
"density": 5.533453345284311,
"density_atomic": 0.059754534602912156,
"volume": 334.7026319074585,
"volume_molar": 10.078131810445914,
"formula_full": "La6 Sc2 O12",
"formula_reduced": "La3ScO6",
"formula_anonymous": "AB3C6",
"energy": -179.39911824,
"energy_per_atom": -8.969955912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.15511824000004,
"band_gap": 4.0062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.888000Z",
"spacegroup": 148
},
{
"id": "mp-1221689",
"created_at": "2022-09-04T14:44:05.227835Z",
"structure_string": "Mn1 Co1 Sn4\n1.0\n-3.279606 3.279606 2.710333\n3.279606 -3.279606 2.710333\n3.279606 3.279606 -2.710333\nMn Co Sn\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.913993 0.413993 0.827985 Sn\n0.586007 0.086007 0.172015 Sn\n0.086007 0.913993 0.500000 Sn\n0.413993 0.586007 0.500000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Co",
"Sn"
],
"chemical_system": "Co-Mn-Sn",
"density": 8.383501306066117,
"density_atomic": 0.05145472501345933,
"volume": 116.60736693142452,
"volume_molar": 11.703766288566797,
"formula_full": "Mn1 Co1 Sn4",
"formula_reduced": "MnCoSn4",
"formula_anonymous": "ABC4",
"energy": -32.40202668,
"energy_per_atom": -5.40033778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.40202668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7937323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.889000Z",
"spacegroup": 97
},
{
"id": "mp-1192663",
"created_at": "2022-09-04T14:44:05.250131Z",
"structure_string": "Tl2 Cu1 Pb1 N6 O12\n1.0\n0.000000 5.407285 5.407285\n5.407285 0.000000 5.407285\n5.407285 5.407285 0.000000\nTl Cu Pb N O\n2 1 1 6 12\ndirect\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.799670 0.200330 0.200330 N\n0.200330 0.799670 0.200330 N\n0.799670 0.799670 0.200330 N\n0.200330 0.799670 0.799670 N\n0.799670 0.200330 0.799670 N\n0.200330 0.200330 0.799670 N\n0.839163 0.160837 0.360079 O\n0.160837 0.639921 0.360079 O\n0.639921 0.839163 0.360079 O\n0.160837 0.839163 0.639921 O\n0.839163 0.360079 0.639921 O\n0.360079 0.160837 0.639921 O\n0.639921 0.360079 0.160837 O\n0.160837 0.360079 0.839163 O\n0.360079 0.639921 0.839163 O\n0.839163 0.639921 0.160837 O\n0.360079 0.839163 0.160837 O\n0.639921 0.160837 0.839163 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Tl",
"Cu",
"Pb",
"N",
"O"
],
"chemical_system": "Cu-N-O-Pb-Tl",
"density": 5.018024040922587,
"density_atomic": 0.06957527057659464,
"volume": 316.20430388093774,
"volume_molar": 8.655576485858278,
"formula_full": "Tl2 Cu1 Pb1 N6 O12",
"formula_reduced": "Tl2CuPb(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -139.38282382,
"energy_per_atom": -6.335582900909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.13882382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.252000Z",
"spacegroup": 202
},
{
"id": "mp-720703",
"created_at": "2022-09-04T14:44:05.234084Z",
"structure_string": "Na8 U8 H8 O8 F40\n1.0\n6.978953 0.000000 0.000000\n0.000000 8.748213 0.000000\n0.000000 0.000000 15.393927\nNa U H O F\n8 8 8 8 40\ndirect\n0.297387 0.639625 0.685549 Na\n0.202613 0.860375 0.185549 Na\n0.797387 0.860375 0.314451 Na\n0.702613 0.639625 0.814451 Na\n0.702613 0.360375 0.314451 Na\n0.797387 0.139625 0.814451 Na\n0.202613 0.139625 0.685549 Na\n0.297387 0.360375 0.185549 Na\n0.161703 0.671013 0.957869 U\n0.338297 0.828987 0.457869 U\n0.661703 0.828987 0.042131 U\n0.838297 0.671013 0.542131 U\n0.838297 0.328987 0.042131 U\n0.661703 0.171013 0.542131 U\n0.338297 0.171013 0.957869 U\n0.161703 0.328987 0.457869 U\n0.559630 0.903546 0.707151 H\n0.940370 0.596454 0.207151 H\n0.059630 0.596454 0.292849 H\n0.440370 0.903546 0.792849 H\n0.440370 0.096454 0.292849 H\n0.059630 0.403546 0.792849 H\n0.940370 0.403546 0.707151 H\n0.559630 0.096454 0.207151 H\n0.500000 0.462934 0.750000 O\n0.000000 0.037066 0.250000 O\n0.500000 0.537066 0.250000 O\n0.000000 0.962934 0.750000 O\n0.500000 0.836646 0.750000 O\n0.000000 0.663354 0.250000 O\n0.500000 0.163354 0.250000 O\n0.000000 0.336646 0.750000 O\n0.153990 0.661323 0.822416 F\n0.346010 0.838677 0.322416 F\n0.653990 0.838677 0.177584 F\n0.846010 0.661323 0.677584 F\n0.846010 0.338677 0.177584 F\n0.653990 0.161323 0.677584 F\n0.346010 0.161323 0.822416 F\n0.153990 0.338677 0.322416 F\n0.985892 0.798312 0.071555 F\n0.514108 0.701688 0.571555 F\n0.485892 0.701688 0.928445 F\n0.014108 0.798312 0.428445 F\n0.014108 0.201688 0.928445 F\n0.485892 0.298312 0.428445 F\n0.514108 0.298312 0.071555 F\n0.985892 0.201688 0.571555 F\n0.359630 0.715279 0.076730 F\n0.140370 0.784721 0.576730 F\n0.859630 0.784721 0.923270 F\n0.640370 0.715279 0.423270 F\n0.640370 0.284721 0.923270 F\n0.859630 0.215279 0.423270 F\n0.140370 0.215279 0.076730 F\n0.359630 0.284721 0.576730 F\n0.917729 0.496168 0.926065 F\n0.582271 0.003832 0.426065 F\n0.417729 0.003832 0.073935 F\n0.082271 0.496168 0.573935 F\n0.082271 0.503832 0.073935 F\n0.417729 0.996168 0.573935 F\n0.582271 0.996168 0.926065 F\n0.917729 0.503832 0.426065 F\n0.211359 0.925606 0.935839 F\n0.288641 0.574394 0.435839 F\n0.711359 0.574394 0.064161 F\n0.788641 0.925606 0.564161 F\n0.788641 0.074394 0.064161 F\n0.711359 0.425606 0.564161 F\n0.288641 0.425606 0.935839 F\n0.211359 0.074394 0.435839 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Na",
"U",
"H",
"O",
"F"
],
"chemical_system": "F-H-Na-O-U",
"density": 5.272418434273307,
"density_atomic": 0.07660788130406747,
"volume": 939.8510802592472,
"volume_molar": 7.860993748276727,
"formula_full": "Na8 U8 H8 O8 F40",
"formula_reduced": "NaUHOF5",
"formula_anonymous": "ABCDE5",
"energy": -460.48793493,
"energy_per_atom": -6.395665762916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.51193493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2857953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.937000Z",
"spacegroup": 60
},
{
"id": "mp-558805",
"created_at": "2022-09-04T14:44:04.033173Z",
"structure_string": "Na12 Nd4 B8 O24\n1.0\n8.881597 0.000000 0.000000\n0.000000 6.671646 0.000000\n0.000000 6.499480 10.311998\nNa Nd B O\n12 4 8 24\ndirect\n0.812194 0.418651 0.602687 Na\n0.312194 0.581349 0.897313 Na\n0.563152 0.388537 0.393170 Na\n0.736426 0.819174 0.657574 Na\n0.436848 0.611463 0.606830 Na\n0.687806 0.418651 0.102687 Na\n0.263574 0.180826 0.342426 Na\n0.187806 0.581349 0.397313 Na\n0.236426 0.180826 0.842426 Na\n0.063152 0.611463 0.106830 Na\n0.936848 0.388537 0.893170 Na\n0.763574 0.819174 0.157574 Na\n0.114403 0.013204 0.645892 Nd\n0.385597 0.013204 0.145892 Nd\n0.885597 0.986796 0.354108 Nd\n0.614403 0.986796 0.854108 Nd\n0.568401 0.870319 0.374419 B\n0.098823 0.582497 0.638659 B\n0.068401 0.129681 0.125581 B\n0.931599 0.870319 0.874419 B\n0.401177 0.582497 0.138659 B\n0.598823 0.417503 0.861341 B\n0.431599 0.129681 0.625581 B\n0.901177 0.417503 0.361341 B\n0.211740 0.622093 0.704671 O\n0.101121 0.385513 0.630344 O\n0.653075 0.821866 0.481337 O\n0.919502 0.199204 0.117025 O\n0.601121 0.614487 0.869656 O\n0.398879 0.385513 0.130344 O\n0.580498 0.199204 0.617025 O\n0.136526 0.009188 0.248446 O\n0.363474 0.009188 0.748446 O\n0.518314 0.750183 0.084673 O\n0.636526 0.990812 0.251554 O\n0.419502 0.800796 0.382975 O\n0.898879 0.614487 0.369656 O\n0.846925 0.821866 0.981337 O\n0.863474 0.990812 0.751554 O\n0.788260 0.377907 0.295329 O\n0.153075 0.178134 0.018663 O\n0.080498 0.800796 0.882975 O\n0.018314 0.249817 0.415327 O\n0.481686 0.249817 0.915327 O\n0.711740 0.377907 0.795329 O\n0.981686 0.750183 0.584673 O\n0.288260 0.622093 0.204671 O\n0.346925 0.178134 0.518663 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Nd",
"B",
"O"
],
"chemical_system": "B-Na-Nd-O",
"density": 3.596223812230168,
"density_atomic": 0.07855509525041354,
"volume": 611.0361122596603,
"volume_molar": 7.666136411397575,
"formula_full": "Na12 Nd4 B8 O24",
"formula_reduced": "Na3Nd(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -341.73932303,
"energy_per_atom": -7.119569229791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.25132303,
"band_gap": 4.1712,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.672000Z",
"spacegroup": 14
}
]
}