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=-volume_molar&page=11528",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=11526",
"results": [
{
"id": "mp-530284",
"created_at": "2022-09-04T14:47:46.503697Z",
"structure_string": "Al16 Co8 O32\n1.0\n18.998847 -2.889321 0.000000\n18.998847 2.889321 0.000000\n18.559443 0.000000 4.985123\nAl Co O\n16 8 32\ndirect\n0.311277 0.311277 0.311277 Al\n0.274396 0.784730 0.784730 Al\n0.784730 0.784730 0.274396 Al\n0.562099 0.562099 0.562099 Al\n0.784730 0.274396 0.784730 Al\n0.527607 0.032925 0.032925 Al\n0.032925 0.032925 0.527607 Al\n0.032925 0.527607 0.032925 Al\n0.780716 0.281170 0.281170 Al\n0.281170 0.281170 0.780716 Al\n0.155899 0.155899 0.155899 Al\n0.281170 0.780716 0.281170 Al\n0.027368 0.533425 0.533425 Al\n0.533425 0.533425 0.027368 Al\n0.406118 0.406118 0.406118 Al\n0.533425 0.027368 0.533425 Al\n0.000849 0.000849 0.000849 Co\n0.657020 0.657020 0.657020 Co\n0.250527 0.250527 0.250527 Co\n0.906494 0.906494 0.906494 Co\n0.812846 0.812846 0.812846 Co\n0.499843 0.499843 0.499843 Co\n0.061624 0.061624 0.061624 Co\n0.750218 0.750218 0.750218 Co\n0.472058 0.955339 0.472058 O\n0.472058 0.472058 0.955339 O\n0.595134 0.595134 0.595134 O\n0.955339 0.472058 0.472058 O\n0.623667 0.083206 0.083206 O\n0.717570 0.214250 0.717570 O\n0.717570 0.717570 0.214250 O\n0.965935 0.965935 0.965935 O\n0.848598 0.848598 0.848598 O\n0.083206 0.083206 0.623667 O\n0.214250 0.717570 0.717570 O\n0.083206 0.623667 0.083206 O\n0.885035 0.324372 0.324372 O\n0.986275 0.429894 0.986275 O\n0.986275 0.986275 0.429894 O\n0.324372 0.324372 0.885035 O\n0.215246 0.215246 0.215246 O\n0.097090 0.097090 0.097090 O\n0.429894 0.986275 0.986275 O\n0.324372 0.885035 0.324372 O\n0.134051 0.575450 0.575450 O\n0.239117 0.673763 0.239117 O\n0.239117 0.239117 0.673763 O\n0.343843 0.343843 0.343843 O\n0.465128 0.465128 0.465128 O\n0.575450 0.575450 0.134051 O\n0.673763 0.239117 0.239117 O\n0.575450 0.134051 0.575450 O\n0.372733 0.834450 0.834450 O\n0.834450 0.834450 0.372733 O\n0.715896 0.715896 0.715896 O\n0.834450 0.372733 0.834450 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.293613618438958,
"density_atomic": 0.1023196659480413,
"volume": 547.3043669673161,
"volume_molar": 5.885614172214058,
"formula_full": "Al16 Co8 O32",
"formula_reduced": "Al2CoO4",
"formula_anonymous": "AB2C4",
"energy": -432.53209845,
"energy_per_atom": -7.723787472321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.44409845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0010221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.219000Z",
"spacegroup": 160
},
{
"id": "mp-1096799",
"created_at": "2022-09-04T14:40:41.760058Z",
"structure_string": "Al2 O4\n1.0\n1.488162 -5.402833 0.000000\n1.488162 5.402833 0.000000\n0.000000 0.000000 3.646612\nAl O\n2 4\ndirect\n0.331867 0.668133 0.750000 Al\n0.668133 0.331867 0.250000 Al\n0.705816 0.294184 0.750000 O\n0.294184 0.705816 0.250000 O\n0.938928 0.061072 0.750000 O\n0.061072 0.938928 0.250000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.34037363811511,
"density_atomic": 0.1023198614529871,
"volume": 58.63964155929608,
"volume_molar": 5.885602926433782,
"formula_full": "Al2 O4",
"formula_reduced": "AlO2",
"formula_anonymous": "AB2",
"energy": -42.64261891,
"energy_per_atom": -7.107103151666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.89461891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9618351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.030000Z",
"spacegroup": 63
},
{
"id": "mp-1201060",
"created_at": "2022-09-04T14:42:42.116030Z",
"structure_string": "Na4 Sr4 P4 H72 S4 O48\n1.0\n10.994829 0.000000 0.000000\n0.000000 10.994829 0.000000\n0.000000 0.000000 10.994829\nNa Sr P H S O\n4 4 4 72 4 48\ndirect\n0.434470 0.934470 0.565530 Na\n0.934470 0.565530 0.434470 Na\n0.565530 0.434470 0.934470 Na\n0.065530 0.065530 0.065530 Na\n0.188566 0.811434 0.311434 Sr\n0.688566 0.688566 0.688566 Sr\n0.311434 0.188566 0.811434 Sr\n0.811434 0.311434 0.188566 Sr\n0.691918 0.808082 0.191918 P\n0.808082 0.191918 0.691918 P\n0.308082 0.308082 0.308082 P\n0.191918 0.691918 0.808082 P\n0.268159 0.826154 0.022002 H\n0.977998 0.768159 0.673846 H\n0.326154 0.477998 0.731841 H\n0.768159 0.673846 0.977998 H\n0.477998 0.731841 0.326154 H\n0.826154 0.022002 0.268159 H\n0.731841 0.326154 0.477998 H\n0.022002 0.268159 0.826154 H\n0.673846 0.977998 0.768159 H\n0.231841 0.173846 0.522002 H\n0.522002 0.231841 0.173846 H\n0.173846 0.522002 0.231841 H\n0.389581 0.846232 0.099764 H\n0.900236 0.889581 0.653768 H\n0.346232 0.400236 0.610419 H\n0.889581 0.653768 0.900236 H\n0.400236 0.610419 0.346232 H\n0.846232 0.099764 0.389581 H\n0.610419 0.346232 0.400236 H\n0.099764 0.389581 0.846232 H\n0.653768 0.900236 0.889581 H\n0.110419 0.153768 0.599764 H\n0.599764 0.110419 0.153768 H\n0.153768 0.599764 0.110419 H\n0.400429 0.682853 0.670358 H\n0.329642 0.900429 0.817147 H\n0.182853 0.829642 0.599571 H\n0.900429 0.817147 0.329642 H\n0.829642 0.599571 0.182853 H\n0.682853 0.670358 0.400429 H\n0.599571 0.182853 0.829642 H\n0.670358 0.400429 0.682853 H\n0.817147 0.329642 0.900429 H\n0.099571 0.317147 0.170358 H\n0.170358 0.099571 0.317147 H\n0.317147 0.170358 0.099571 H\n0.435219 0.693753 0.528613 H\n0.471387 0.935219 0.806247 H\n0.193753 0.971387 0.564781 H\n0.935219 0.806247 0.471387 H\n0.971387 0.564781 0.193753 H\n0.693753 0.528613 0.435219 H\n0.564781 0.193753 0.971387 H\n0.528613 0.435219 0.693753 H\n0.806247 0.471387 0.935219 H\n0.064781 0.306247 0.028613 H\n0.028613 0.064781 0.306247 H\n0.306247 0.028613 0.064781 H\n0.043623 0.791966 0.041041 H\n0.958959 0.543623 0.708034 H\n0.291966 0.458959 0.956377 H\n0.543623 0.708034 0.958959 H\n0.458959 0.956377 0.291966 H\n0.791966 0.041041 0.043623 H\n0.956377 0.291966 0.458959 H\n0.041041 0.043623 0.791966 H\n0.708034 0.958959 0.543623 H\n0.456377 0.208034 0.541041 H\n0.541041 0.456377 0.208034 H\n0.208034 0.541041 0.456377 H\n0.945635 0.848330 0.131807 H\n0.868193 0.445635 0.651670 H\n0.348330 0.368193 0.054365 H\n0.445635 0.651670 0.868193 H\n0.368193 0.054365 0.348330 H\n0.848330 0.131807 0.945635 H\n0.054365 0.348330 0.368193 H\n0.131807 0.945635 0.848330 H\n0.651670 0.868193 0.445635 H\n0.554365 0.151670 0.631807 H\n0.631807 0.554365 0.151670 H\n0.151670 0.631807 0.554365 H\n0.583713 0.916287 0.083713 S\n0.916287 0.083713 0.583713 S\n0.416287 0.416287 0.416287 S\n0.083713 0.583713 0.916287 S\n0.300070 0.852715 0.103365 O\n0.896635 0.800070 0.647285 O\n0.352715 0.396635 0.699930 O\n0.800070 0.647285 0.896635 O\n0.396635 0.699930 0.352715 O\n0.852715 0.103365 0.300070 O\n0.699930 0.352715 0.396635 O\n0.103365 0.300070 0.852715 O\n0.647285 0.896635 0.800070 O\n0.199930 0.147285 0.603365 O\n0.603365 0.199930 0.147285 O\n0.147285 0.603365 0.199930 O\n0.462255 0.714917 0.611449 O\n0.388551 0.962255 0.785083 O\n0.214917 0.888551 0.537745 O\n0.962255 0.785083 0.388551 O\n0.888551 0.537745 0.214917 O\n0.714917 0.611449 0.462255 O\n0.537745 0.214917 0.888551 O\n0.611449 0.462255 0.714917 O\n0.785083 0.388551 0.962255 O\n0.037745 0.285083 0.111449 O\n0.111449 0.037745 0.285083 O\n0.285083 0.111449 0.037745 O\n0.033112 0.850287 0.107410 O\n0.892590 0.533112 0.649713 O\n0.350287 0.392590 0.966888 O\n0.533112 0.649713 0.892590 O\n0.392590 0.966888 0.350287 O\n0.850287 0.107410 0.033112 O\n0.966888 0.350287 0.392590 O\n0.107410 0.033112 0.850287 O\n0.649713 0.892590 0.533112 O\n0.466888 0.149713 0.607410 O\n0.607410 0.466888 0.149713 O\n0.149713 0.607410 0.466888 O\n0.215585 0.814017 0.875301 O\n0.124699 0.715585 0.685983 O\n0.314017 0.624699 0.784415 O\n0.715585 0.685983 0.124699 O\n0.624699 0.784415 0.314017 O\n0.814017 0.875301 0.215585 O\n0.784415 0.314017 0.624699 O\n0.875301 0.215585 0.814017 O\n0.685983 0.124699 0.715585 O\n0.284415 0.185983 0.375301 O\n0.375301 0.284415 0.185983 O\n0.185983 0.375301 0.284415 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Na",
"Sr",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S-Sr",
"density": 1.917921379356454,
"density_atomic": 0.10232304850219962,
"volume": 1329.1238092566841,
"volume_molar": 5.88541960794937,
"formula_full": "Na4 Sr4 P4 H72 S4 O48",
"formula_reduced": "NaSrPH18SO12",
"formula_anonymous": "ABCDE12F18",
"energy": -742.18092624,
"energy_per_atom": -5.457212692941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -707.19292624,
"band_gap": 4.0609,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.436000Z",
"spacegroup": 198
},
{
"id": "mp-1217107",
"created_at": "2022-09-04T14:39:20.004474Z",
"structure_string": "Ti4 C1 N3\n1.0\n9.930529 -1.510484 0.000000\n9.930529 1.510484 0.000000\n9.700777 0.000000 2.606127\nTi C N\n4 1 3\ndirect\n0.625649 0.625649 0.625649 Ti\n0.374351 0.374351 0.374351 Ti\n0.874851 0.874851 0.874851 Ti\n0.125149 0.125149 0.125149 Ti\n0.500000 0.500000 0.500000 C\n0.748983 0.748983 0.748983 N\n0.000000 0.000000 0.000000 N\n0.251017 0.251017 0.251017 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"C",
"N"
],
"chemical_system": "C-N-Ti",
"density": 5.214160394027449,
"density_atomic": 0.10232362145607772,
"volume": 78.1833157012918,
"volume_molar": 5.885386652958717,
"formula_full": "Ti4 C1 N3",
"formula_reduced": "Ti4CN3",
"formula_anonymous": "AB3C4",
"energy": -78.98932124,
"energy_per_atom": -9.873665155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.90632124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0221425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.525000Z",
"spacegroup": 166
},
{
"id": "mp-643570",
"created_at": "2022-09-04T14:46:06.195524Z",
"structure_string": "Ni2 H4 S2 O10\n1.0\n3.826322 3.427740 0.000000\n-3.826322 3.427740 0.000000\n0.000000 3.334020 6.706199\nNi H S O\n2 4 2 10\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.629371 0.544477 0.797144 H\n0.455523 0.370629 0.702856 H\n0.370629 0.455523 0.202856 H\n0.544477 0.629371 0.297144 H\n0.092711 0.907289 0.750000 S\n0.907289 0.092711 0.250000 S\n0.222869 0.816574 0.902803 O\n0.183426 0.777131 0.597197 O\n0.777131 0.183426 0.097197 O\n0.816574 0.222869 0.402803 O\n0.178033 0.219607 0.656084 O\n0.780393 0.821967 0.843916 O\n0.821967 0.780393 0.343916 O\n0.219607 0.178033 0.156084 O\n0.618141 0.381859 0.750000 O\n0.381859 0.618141 0.250000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S",
"density": 3.261781193471732,
"density_atomic": 0.10232380598196739,
"volume": 175.9121430957343,
"volume_molar": 5.885376039532079,
"formula_full": "Ni2 H4 S2 O10",
"formula_reduced": "NiH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -111.68287497999998,
"energy_per_atom": -6.204604165555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.73087498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.624000Z",
"spacegroup": 15
},
{
"id": "mp-558867",
"created_at": "2022-09-04T14:39:35.613805Z",
"structure_string": "H56 Cl8 O56\n1.0\n8.429691 0.000000 0.000000\n0.000000 10.225571 0.000000\n0.000000 0.000000 13.605105\nH Cl O\n56 8 56\ndirect\n0.905779 0.175340 0.571658 H\n0.566227 0.564450 0.762825 H\n0.566227 0.064450 0.737175 H\n0.690869 0.559667 0.611447 H\n0.447577 0.610688 0.357997 H\n0.486502 0.226233 0.656565 H\n0.066227 0.935550 0.762825 H\n0.933773 0.064450 0.237175 H\n0.447577 0.110688 0.142003 H\n0.957387 0.034792 0.123636 H\n0.542613 0.534792 0.876364 H\n0.784483 0.461646 0.680168 H\n0.690869 0.059667 0.888553 H\n0.094221 0.324660 0.071658 H\n0.042613 0.965208 0.876364 H\n0.094221 0.824660 0.428342 H\n0.284483 0.038354 0.680168 H\n0.552423 0.889312 0.857997 H\n0.215517 0.538354 0.319832 H\n0.957387 0.534792 0.376364 H\n0.933773 0.564450 0.262825 H\n0.486502 0.726233 0.843435 H\n0.013498 0.226233 0.156565 H\n0.309131 0.940333 0.111447 H\n0.066227 0.435550 0.737175 H\n0.457387 0.465208 0.123636 H\n0.809131 0.559667 0.111447 H\n0.513498 0.773767 0.343435 H\n0.594221 0.675340 0.428342 H\n0.042613 0.465208 0.623636 H\n0.190869 0.440333 0.888553 H\n0.013498 0.726233 0.343435 H\n0.433773 0.435550 0.237175 H\n0.986502 0.273767 0.656565 H\n0.947577 0.389312 0.142003 H\n0.809131 0.059667 0.388553 H\n0.190869 0.940333 0.611447 H\n0.513498 0.273767 0.156565 H\n0.715517 0.961646 0.319832 H\n0.215517 0.038354 0.180168 H\n0.715517 0.461646 0.180168 H\n0.405779 0.324660 0.571658 H\n0.784483 0.961646 0.819832 H\n0.309131 0.440333 0.388553 H\n0.947577 0.889312 0.357997 H\n0.052423 0.110688 0.642003 H\n0.986502 0.773767 0.843435 H\n0.405779 0.824660 0.928342 H\n0.052423 0.610688 0.857997 H\n0.284483 0.538354 0.819832 H\n0.905779 0.675340 0.928342 H\n0.542613 0.034792 0.623636 H\n0.433773 0.935550 0.262825 H\n0.552423 0.389312 0.642003 H\n0.594221 0.175340 0.071658 H\n0.457387 0.965208 0.376364 H\n0.738428 0.821710 0.579556 Cl\n0.761572 0.821710 0.079556 Cl\n0.238428 0.178290 0.920444 Cl\n0.261572 0.678290 0.079556 Cl\n0.738428 0.321710 0.920444 Cl\n0.261572 0.178290 0.420444 Cl\n0.761572 0.321710 0.420444 Cl\n0.238428 0.678290 0.579556 Cl\n0.000036 0.087406 0.178857 O\n0.500035 0.912594 0.321143 O\n0.231573 0.304292 0.975898 O\n0.731573 0.695708 0.524102 O\n0.709671 0.795273 0.682613 O\n0.884746 0.408228 0.460220 O\n0.957867 0.675964 0.862356 O\n0.209671 0.204727 0.817387 O\n0.231573 0.804292 0.524102 O\n0.106778 0.619823 0.065397 O\n0.115254 0.591772 0.539780 O\n0.176472 0.006524 0.663788 O\n0.042133 0.324036 0.137644 O\n0.893222 0.880177 0.565397 O\n0.393222 0.119823 0.934603 O\n0.823528 0.493476 0.163788 O\n0.323528 0.506524 0.336212 O\n0.499964 0.587406 0.821143 O\n0.268427 0.304292 0.475898 O\n0.893222 0.380177 0.934603 O\n0.676472 0.493476 0.663788 O\n0.106778 0.119823 0.434603 O\n0.884746 0.908228 0.039780 O\n0.268427 0.804292 0.024102 O\n0.790329 0.295273 0.317387 O\n0.709671 0.295273 0.817387 O\n0.542133 0.675964 0.362356 O\n0.323528 0.006524 0.163788 O\n0.615254 0.408228 0.960220 O\n0.115254 0.091772 0.960220 O\n0.606778 0.380177 0.434603 O\n0.999965 0.412594 0.678857 O\n0.823528 0.993476 0.336212 O\n0.457867 0.324036 0.637644 O\n0.676472 0.993476 0.836212 O\n0.384746 0.091772 0.460220 O\n0.290329 0.704727 0.182613 O\n0.000036 0.587406 0.321143 O\n0.957867 0.175964 0.637644 O\n0.999965 0.912594 0.821143 O\n0.290329 0.204727 0.317387 O\n0.731573 0.195708 0.975898 O\n0.768427 0.695708 0.024102 O\n0.393222 0.619823 0.565397 O\n0.384746 0.591772 0.039780 O\n0.209671 0.704727 0.682613 O\n0.500035 0.412594 0.178857 O\n0.790329 0.795273 0.182613 O\n0.176472 0.506524 0.836212 O\n0.042133 0.824036 0.362356 O\n0.457867 0.824036 0.862356 O\n0.499964 0.087406 0.678857 O\n0.615254 0.908228 0.539780 O\n0.606778 0.880177 0.065397 O\n0.768427 0.195708 0.475898 O\n0.542133 0.175964 0.137644 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 1.750164048100765,
"density_atomic": 0.10232461617977942,
"volume": 1172.7383349199745,
"volume_molar": 5.885329439613424,
"formula_full": "H56 Cl8 O56",
"formula_reduced": "H7ClO7",
"formula_anonymous": "AB7C7",
"energy": -603.30640912,
"energy_per_atom": -5.027553409333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.83440912,
"band_gap": 5.229,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.678000Z",
"spacegroup": 61
},
{
"id": "mp-1247484",
"created_at": "2022-09-04T14:44:13.590949Z",
"structure_string": "V2 Ni4 N6\n1.0\n5.657563 -0.314519 0.000000\n-3.101659 5.371622 0.000000\n0.000000 0.000000 3.986872\nV Ni N\n2 4 6\ndirect\n0.000000 0.684796 0.428693 V\n0.000000 0.315204 0.928693 V\n0.302565 0.303997 0.428649 Ni\n0.697435 0.001432 0.428649 Ni\n0.697435 0.696003 0.928649 Ni\n0.302565 0.998568 0.928649 Ni\n0.338545 0.331618 0.928664 N\n0.661455 0.993073 0.928664 N\n0.661455 0.668382 0.428664 N\n0.338545 0.006927 0.428664 N\n0.000000 0.634689 0.928680 N\n0.000000 0.365311 0.428680 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Ni",
"N"
],
"chemical_system": "N-Ni-V",
"density": 5.956905575892784,
"density_atomic": 0.10232544830705326,
"volume": 117.27287980201152,
"volume_molar": 5.885281579152286,
"formula_full": "V2 Ni4 N6",
"formula_reduced": "VNi2N3",
"formula_anonymous": "AB2C3",
"energy": -94.27001224,
"energy_per_atom": -7.855834353333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.10401224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3518557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.202000Z",
"spacegroup": 63
},
{
"id": "mp-760117",
"created_at": "2022-09-04T14:46:04.721912Z",
"structure_string": "Na7 Ni17 O24\n1.0\n5.987990 0.000000 0.000000\n-2.919740 5.294968 0.000000\n-0.055217 -0.056654 14.794831\nNa Ni O\n7 17 24\ndirect\n0.175950 0.837975 0.331223 Na\n0.500000 0.500000 0.000000 Na\n0.661896 0.327545 0.834669 Na\n0.338104 0.672455 0.165331 Na\n0.324694 0.162668 0.666810 Na\n0.675306 0.837332 0.333190 Na\n0.824050 0.162025 0.668777 Na\n0.831330 0.668969 0.168789 Ni\n0.500000 0.500000 0.500000 Ni\n0.160783 0.827080 0.835065 Ni\n0.824827 0.659664 0.669493 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.337382 0.173469 0.164917 Ni\n0.662618 0.826531 0.835083 Ni\n0.000000 0.500000 0.000000 Ni\n0.669281 0.334417 0.332514 Ni\n0.330719 0.665583 0.667486 Ni\n0.000000 0.000000 0.000000 Ni\n0.168670 0.331031 0.831211 Ni\n0.500000 0.000000 0.500000 Ni\n0.839217 0.172920 0.164935 Ni\n0.175173 0.340336 0.330507 Ni\n0.500000 0.000000 0.000000 Ni\n0.869785 0.693517 0.915324 O\n0.835322 0.643987 0.428861 O\n0.495661 0.522481 0.749617 O\n0.152868 0.849391 0.073875 O\n0.150628 0.805556 0.574825 O\n0.504339 0.477519 0.250383 O\n0.658291 0.354414 0.572664 O\n0.003044 0.025990 0.236763 O\n0.314157 0.674768 0.912212 O\n0.021970 0.523475 0.750538 O\n0.978030 0.476525 0.249462 O\n0.659297 0.816737 0.577514 O\n0.297259 0.135507 0.919961 O\n0.340703 0.183263 0.422486 O\n0.702741 0.864493 0.080039 O\n0.996956 0.974010 0.763237 O\n0.685843 0.325232 0.087788 O\n0.341709 0.645586 0.427336 O\n0.164678 0.356013 0.571139 O\n0.540072 0.044781 0.239703 O\n0.459928 0.955219 0.760297 O\n0.130215 0.306483 0.084676 O\n0.849372 0.194444 0.425175 O\n0.847132 0.150609 0.926125 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 5.461056435877918,
"density_atomic": 0.10232619438073523,
"volume": 469.088099000356,
"volume_molar": 5.885238668793665,
"formula_full": "Na7 Ni17 O24",
"formula_reduced": "Na7Ni17O24",
"formula_anonymous": "A7B17C24",
"energy": -286.12297345,
"energy_per_atom": -5.960895280208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.43797345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0599672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.657000Z",
"spacegroup": 2
},
{
"id": "mp-1033714",
"created_at": "2022-09-04T14:42:25.125186Z",
"structure_string": "Mg14 Ga1 B1 O16\n1.0\n8.568070 0.000000 0.000000\n0.000000 8.568070 0.000000\n-0.000000 0.000000 4.259845\nMg Ga B O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.244244 0.500000 Mg\n-0.000000 0.755756 0.500000 Mg\n0.500000 0.245875 0.500000 Mg\n0.500000 0.754125 0.500000 Mg\n0.244244 -0.000000 0.500000 Mg\n0.245875 0.500000 0.500000 Mg\n0.755756 -0.000000 0.500000 Mg\n0.754125 0.500000 0.500000 Mg\n0.242678 0.242678 0.000000 Mg\n0.242678 0.757322 -0.000000 Mg\n0.757322 0.242678 0.000000 Mg\n0.757322 0.757322 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n-0.000000 -0.000000 0.000000 B\n0.268496 -0.000000 0.000000 O\n0.263405 0.500000 0.000000 O\n0.731504 -0.000000 0.000000 O\n0.736595 0.500000 -0.000000 O\n0.250311 0.250311 0.500000 O\n0.250311 0.749689 0.500000 O\n0.749689 0.250311 0.500000 O\n0.749689 0.749689 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.268496 -0.000000 O\n-0.000000 0.731504 0.000000 O\n0.500000 0.263405 0.000000 O\n0.500000 0.736595 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ga",
"B",
"O"
],
"chemical_system": "B-Ga-Mg-O",
"density": 3.5937349648387036,
"density_atomic": 0.10232698294133086,
"volume": 312.7229893834277,
"volume_molar": 5.885193315484335,
"formula_full": "Mg14 Ga1 B1 O16",
"formula_reduced": "Mg14GaBO16",
"formula_anonymous": "ABC14D16",
"energy": -198.09438086,
"energy_per_atom": -6.190449401875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.10238086,
"band_gap": 5.6275,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.015000Z",
"spacegroup": 123
},
{
"id": "mp-1188995",
"created_at": "2022-09-04T14:40:59.668064Z",
"structure_string": "Cr8 B8 Ir4\n1.0\n2.905622 0.000000 0.000000\n0.000000 7.207254 0.000000\n0.000000 0.000000 9.332980\nCr B Ir\n8 8 4\ndirect\n0.500000 0.807814 0.138606 Cr\n0.500000 0.192186 0.861394 Cr\n0.000000 0.692186 0.638606 Cr\n0.000000 0.307814 0.361394 Cr\n0.500000 0.564417 0.860511 Cr\n0.500000 0.435583 0.139489 Cr\n0.000000 0.935583 0.360511 Cr\n0.000000 0.064417 0.639489 Cr\n0.500000 0.116366 0.463002 B\n0.500000 0.883634 0.536998 B\n0.000000 0.383634 0.963002 B\n0.000000 0.616366 0.036998 B\n0.500000 0.123900 0.272546 B\n0.500000 0.876100 0.727454 B\n0.000000 0.376100 0.772546 B\n0.000000 0.623900 0.227454 B\n0.500000 0.623814 0.394642 Ir\n0.500000 0.376186 0.605358 Ir\n0.000000 0.876186 0.894642 Ir\n0.000000 0.123814 0.105358 Ir\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cr",
"B",
"Ir"
],
"chemical_system": "B-Cr-Ir",
"density": 10.801307703527321,
"density_atomic": 0.1023294682919624,
"volume": 195.44712128217836,
"volume_molar": 5.885050377490349,
"formula_full": "Cr8 B8 Ir4",
"formula_reduced": "Cr2B2Ir",
"formula_anonymous": "AB2C2",
"energy": -173.64435324,
"energy_per_atom": -8.682217662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.64435324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.690000Z",
"spacegroup": 58
},
{
"id": "mp-1036709",
"created_at": "2022-09-04T14:41:53.014948Z",
"structure_string": "Mg14 Al1 Fe1 O16\n1.0\n8.571218 0.000000 0.000000\n0.000000 8.571218 0.000000\n0.000000 0.000000 4.256483\nMg Al Fe O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251032 0.000000 0.500000 Mg\n0.748968 0.000000 0.500000 Mg\n0.250312 0.500000 0.500000 Mg\n0.749688 0.500000 0.500000 Mg\n0.000000 0.251032 0.500000 Mg\n0.500000 0.250312 0.500000 Mg\n0.000000 0.748968 0.500000 Mg\n0.500000 0.749688 0.500000 Mg\n0.252810 0.252810 0.000000 Mg\n0.747190 0.252810 0.000000 Mg\n0.252810 0.747190 0.000000 Mg\n0.747190 0.747190 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Fe\n0.000000 0.229560 0.000000 O\n0.500000 0.236904 0.000000 O\n0.000000 0.770440 0.000000 O\n0.500000 0.763096 0.000000 O\n0.250010 0.250010 0.500000 O\n0.749990 0.250010 0.500000 O\n0.250010 0.749990 0.500000 O\n0.749990 0.749990 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.229560 0.000000 0.000000 O\n0.770440 0.000000 0.000000 O\n0.236904 0.500000 0.000000 O\n0.763096 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Mg-O",
"density": 3.6061060088903387,
"density_atomic": 0.10233259633375222,
"volume": 312.7058351537738,
"volume_molar": 5.884870486779319,
"formula_full": "Mg14 Al1 Fe1 O16",
"formula_reduced": "Mg14AlFeO16",
"formula_anonymous": "ABC14D16",
"energy": -205.83483483,
"energy_per_atom": -6.4323385884375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.58683483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6947412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.165000Z",
"spacegroup": 123
},
{
"id": "mp-643902",
"created_at": "2022-09-04T14:48:10.406464Z",
"structure_string": "Sn1 H4 N2 F2\n1.0\n1.651647 5.426937 0.000000\n-1.651647 5.426937 0.000000\n0.000000 1.394922 4.905936\nSn H N F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.609159 0.609159 0.566509 H\n0.390841 0.390841 0.433491 H\n0.702027 0.702027 0.777370 H\n0.297973 0.297973 0.222630 H\n0.608215 0.608215 0.767903 N\n0.391785 0.391785 0.232097 N\n0.879701 0.879701 0.752560 F\n0.120299 0.120299 0.247440 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Sn",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Sn",
"density": 3.563827669505965,
"density_atomic": 0.10233368720977734,
"volume": 87.94757860674551,
"volume_molar": 5.884807754122068,
"formula_full": "Sn1 H4 N2 F2",
"formula_reduced": "SnH4(NF)2",
"formula_anonymous": "AB2C2D4",
"energy": -48.49106152,
"energy_per_atom": -5.387895724444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.84506152,
"band_gap": 3.1084,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.952000Z",
"spacegroup": 12
}
]
}