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=energy_above_hull&page=105",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=103",
"results": [
{
"id": "mp-1208769",
"created_at": "2022-09-04T14:39:13.404823Z",
"structure_string": "Sr4 Mn4 P8 O28\n1.0\n8.524768 0.000000 0.000000\n0.000000 5.450372 0.000000\n0.000000 5.424681 12.910115\nSr Mn P O\n4 4 8 28\ndirect\n0.329899 0.436614 0.776008 Sr\n0.670101 0.563386 0.223992 Sr\n0.829899 0.563386 0.723992 Sr\n0.170101 0.436614 0.276008 Sr\n0.645674 0.926594 0.896002 Mn\n0.354326 0.073406 0.103998 Mn\n0.145674 0.073406 0.603998 Mn\n0.854326 0.926594 0.396002 Mn\n0.296118 0.704905 0.979823 P\n0.703882 0.295095 0.020177 P\n0.796118 0.295095 0.520177 P\n0.203882 0.704905 0.479823 P\n0.033462 0.909132 0.838135 P\n0.966538 0.090868 0.161865 P\n0.533462 0.090868 0.661865 P\n0.466538 0.909132 0.338135 P\n0.117956 0.789850 0.768245 O\n0.882044 0.210150 0.231755 O\n0.617956 0.210150 0.731755 O\n0.382044 0.789850 0.268245 O\n0.362316 0.182044 0.649066 O\n0.637684 0.817956 0.350934 O\n0.862316 0.817956 0.850934 O\n0.137684 0.182044 0.149066 O\n0.332693 0.441712 0.968357 O\n0.667307 0.558288 0.031643 O\n0.832693 0.558288 0.531643 O\n0.167307 0.441712 0.468357 O\n0.185907 0.695147 0.590523 O\n0.814093 0.304853 0.409477 O\n0.685907 0.304853 0.909477 O\n0.314093 0.695147 0.090523 O\n0.111789 0.775081 0.952785 O\n0.888211 0.224919 0.047215 O\n0.611789 0.224919 0.547215 O\n0.388211 0.775081 0.452785 O\n0.053120 0.210441 0.799638 O\n0.946880 0.789559 0.200362 O\n0.553120 0.789559 0.700362 O\n0.446880 0.210441 0.299638 O\n0.391254 0.937884 0.902056 O\n0.608746 0.062116 0.097944 O\n0.891254 0.062116 0.597944 O\n0.108746 0.937884 0.402056 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Sr",
"density": 3.5046597217423856,
"density_atomic": 0.07335231963651184,
"volume": 599.8446977278488,
"volume_molar": 8.209884554219904,
"formula_full": "Sr4 Mn4 P8 O28",
"formula_reduced": "SrMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -353.72683937,
"energy_per_atom": -8.039246349318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.81883937,
"band_gap": 3.933100000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0041612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.798000Z",
"spacegroup": 14
},
{
"id": "mp-1212564",
"created_at": "2022-09-04T14:39:13.405033Z",
"structure_string": "Sm8 N48 O108\n1.0\n13.422762 0.000000 0.000000\n0.000000 13.422762 0.000000\n0.000000 0.000000 13.422762\nSm N O\n8 48 108\ndirect\n0.049387 0.049387 0.049387 Sm\n0.450613 0.950613 0.549387 Sm\n0.950613 0.549387 0.450613 Sm\n0.799387 0.299387 0.200613 Sm\n0.549387 0.450613 0.950613 Sm\n0.700613 0.700613 0.700613 Sm\n0.299387 0.200613 0.799387 Sm\n0.200613 0.799387 0.299387 Sm\n0.088960 0.386159 0.385487 N\n0.411040 0.613841 0.885487 N\n0.911040 0.886159 0.114513 N\n0.385487 0.088960 0.386159 N\n0.136159 0.338960 0.864513 N\n0.588960 0.113841 0.614513 N\n0.885487 0.411040 0.613841 N\n0.363841 0.661040 0.364513 N\n0.114513 0.911040 0.886159 N\n0.636159 0.161040 0.135487 N\n0.614513 0.588960 0.113841 N\n0.863841 0.838960 0.635487 N\n0.386159 0.385487 0.088960 N\n0.838960 0.635487 0.863841 N\n0.886159 0.114513 0.911040 N\n0.661040 0.364513 0.363841 N\n0.113841 0.614513 0.588960 N\n0.338960 0.864513 0.136159 N\n0.613841 0.885487 0.411040 N\n0.161040 0.135487 0.636159 N\n0.864513 0.136159 0.338960 N\n0.364513 0.363841 0.661040 N\n0.635487 0.863841 0.838960 N\n0.135487 0.636159 0.161040 N\n0.125000 0.210699 0.460699 N\n0.375000 0.789301 0.960699 N\n0.875000 0.710699 0.039301 N\n0.460699 0.125000 0.210699 N\n0.960699 0.375000 0.789301 N\n0.625000 0.289301 0.539301 N\n0.539301 0.625000 0.289301 N\n0.039301 0.875000 0.710699 N\n0.210699 0.460699 0.125000 N\n0.710699 0.039301 0.875000 N\n0.289301 0.539301 0.625000 N\n0.789301 0.960699 0.375000 N\n0.125000 0.008284 0.258284 N\n0.375000 0.991716 0.758284 N\n0.875000 0.508284 0.241716 N\n0.258284 0.125000 0.008284 N\n0.758284 0.375000 0.991716 N\n0.625000 0.491716 0.741716 N\n0.741716 0.625000 0.491716 N\n0.241716 0.875000 0.508284 N\n0.008284 0.258284 0.125000 N\n0.508284 0.241716 0.875000 N\n0.491716 0.741716 0.625000 N\n0.991716 0.758284 0.375000 N\n0.125000 0.939475 0.189475 O\n0.375000 0.060525 0.689475 O\n0.875000 0.439475 0.310525 O\n0.189475 0.125000 0.939475 O\n0.689475 0.375000 0.060525 O\n0.625000 0.560525 0.810525 O\n0.810525 0.625000 0.560525 O\n0.310525 0.875000 0.439475 O\n0.939475 0.189475 0.125000 O\n0.439475 0.310525 0.875000 O\n0.560525 0.810525 0.625000 O\n0.060525 0.689475 0.375000 O\n0.025458 0.377412 0.454735 O\n0.474542 0.622588 0.954735 O\n0.974542 0.877412 0.045265 O\n0.454735 0.025458 0.377412 O\n0.127412 0.275458 0.795265 O\n0.525458 0.122588 0.545265 O\n0.954735 0.474542 0.622588 O\n0.372588 0.724542 0.295265 O\n0.045265 0.974542 0.877412 O\n0.627412 0.224542 0.204735 O\n0.545265 0.525458 0.122588 O\n0.872588 0.775458 0.704735 O\n0.377412 0.454735 0.025458 O\n0.775458 0.704735 0.872588 O\n0.877412 0.045265 0.974542 O\n0.724542 0.295265 0.372588 O\n0.122588 0.545265 0.525458 O\n0.275458 0.795265 0.127412 O\n0.622588 0.954735 0.474542 O\n0.224542 0.204735 0.627412 O\n0.795265 0.127412 0.275458 O\n0.295265 0.372588 0.724542 O\n0.704735 0.872588 0.775458 O\n0.204735 0.627412 0.224542 O\n0.092482 0.465261 0.335661 O\n0.407518 0.534739 0.835661 O\n0.907518 0.965261 0.164339 O\n0.335661 0.092482 0.465261 O\n0.215261 0.342482 0.914339 O\n0.592482 0.034739 0.664339 O\n0.835661 0.407518 0.534739 O\n0.284739 0.657518 0.414339 O\n0.164339 0.907518 0.965261 O\n0.715261 0.157518 0.085661 O\n0.664339 0.592482 0.034739 O\n0.784739 0.842482 0.585661 O\n0.465261 0.335661 0.092482 O\n0.842482 0.585661 0.784739 O\n0.965261 0.164339 0.907518 O\n0.657518 0.414339 0.284739 O\n0.034739 0.664339 0.592482 O\n0.342482 0.914339 0.215261 O\n0.534739 0.835661 0.407518 O\n0.157518 0.085661 0.715261 O\n0.914339 0.215261 0.342482 O\n0.414339 0.284739 0.657518 O\n0.585661 0.784739 0.842482 O\n0.085661 0.715261 0.157518 O\n0.149587 0.314638 0.366337 O\n0.350413 0.685362 0.866337 O\n0.850413 0.814638 0.133663 O\n0.366337 0.149587 0.314638 O\n0.064638 0.399587 0.883663 O\n0.649587 0.185362 0.633663 O\n0.866337 0.350413 0.685362 O\n0.435362 0.600413 0.383663 O\n0.133663 0.850413 0.814638 O\n0.564638 0.100413 0.116337 O\n0.633663 0.649587 0.185362 O\n0.935362 0.899587 0.616337 O\n0.314638 0.366337 0.149587 O\n0.899587 0.616337 0.935362 O\n0.814638 0.133663 0.850413 O\n0.600413 0.383663 0.435362 O\n0.185362 0.633663 0.649587 O\n0.399587 0.883663 0.064638 O\n0.685362 0.866337 0.350413 O\n0.100413 0.116337 0.564638 O\n0.883663 0.064638 0.399587 O\n0.383663 0.435362 0.600413 O\n0.616337 0.935362 0.899587 O\n0.116337 0.564638 0.100413 O\n0.085936 0.090085 0.237814 O\n0.414064 0.909915 0.737814 O\n0.914064 0.590085 0.262186 O\n0.237814 0.085936 0.090085 O\n0.840085 0.335936 0.012186 O\n0.585936 0.409915 0.762186 O\n0.737814 0.414064 0.909915 O\n0.659915 0.664064 0.512186 O\n0.262186 0.914064 0.590085 O\n0.340085 0.164064 0.987814 O\n0.762186 0.585936 0.409915 O\n0.159915 0.835936 0.487814 O\n0.090085 0.237814 0.085936 O\n0.835936 0.487814 0.159915 O\n0.590085 0.262186 0.914064 O\n0.664064 0.512186 0.659915 O\n0.409915 0.762186 0.585936 O\n0.335936 0.012186 0.840085 O\n0.909915 0.737814 0.414064 O\n0.164064 0.987814 0.340085 O\n0.012186 0.840085 0.335936 O\n0.512186 0.659915 0.664064 O\n0.487814 0.159915 0.835936 O\n0.987814 0.340085 0.164064 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Sm",
"N",
"O"
],
"chemical_system": "N-O-Sm",
"density": 2.4740255447299795,
"density_atomic": 0.06781381525711518,
"volume": 2418.386273920678,
"volume_molar": 8.880403996098927,
"formula_full": "Sm8 N48 O108",
"formula_reduced": "Sm2(N4O9)3",
"formula_anonymous": "A2B12C27",
"energy": -1098.50287626,
"energy_per_atom": -6.698188269878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1024.30687626,
"band_gap": 2.4395,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.434000Z",
"spacegroup": 213
},
{
"id": "mp-754200",
"created_at": "2022-09-04T14:39:13.406870Z",
"structure_string": "Mn4 Cr1 O8\n1.0\n2.917476 5.240540 0.000000\n-2.917476 5.240540 0.000000\n0.000000 3.408741 5.138268\nMn Cr O\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cr\n0.732411 0.732411 0.809195 O\n0.721849 0.223244 0.805094 O\n0.223244 0.721849 0.805094 O\n0.256838 0.256838 0.785998 O\n0.743162 0.743162 0.214002 O\n0.776756 0.278151 0.194906 O\n0.278151 0.776756 0.194906 O\n0.267589 0.267589 0.190805 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.224744080500446,
"density_atomic": 0.08273957238153193,
"volume": 157.11949706548995,
"volume_molar": 7.278428672836826,
"formula_full": "Mn4 Cr1 O8",
"formula_reduced": "Mn4CrO8",
"formula_anonymous": "AB4C8",
"energy": -111.68966658,
"energy_per_atom": -8.591512813846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.52266658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9998558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.775000Z",
"spacegroup": 12
},
{
"id": "mp-1205094",
"created_at": "2022-09-04T14:39:13.410799Z",
"structure_string": "Sm8 Ag8 S16\n1.0\n7.763330 0.000000 0.000000\n0.000000 7.766791 0.000000\n0.000000 0.028255 13.123402\nSm Ag S\n8 8 16\ndirect\n0.504943 0.745702 0.003861 Sm\n0.004943 0.254298 0.996139 Sm\n0.257010 0.003001 0.753166 Sm\n0.757010 0.996999 0.246834 Sm\n0.748278 0.503360 0.746890 Sm\n0.248278 0.496640 0.253110 Sm\n0.002872 0.753010 0.503360 Sm\n0.502872 0.246990 0.496640 Sm\n0.250596 0.498400 0.798519 Ag\n0.750596 0.501600 0.201481 Ag\n0.753175 0.997089 0.689203 Ag\n0.253175 0.002911 0.310797 Ag\n0.001778 0.755181 0.043771 Ag\n0.501778 0.244819 0.956229 Ag\n0.500786 0.741410 0.541495 Ag\n0.000786 0.258590 0.458505 Ag\n0.783584 0.029934 0.462667 S\n0.283584 0.970066 0.537333 S\n0.227847 0.475413 0.469198 S\n0.727847 0.524587 0.530802 S\n0.527924 0.721973 0.219602 S\n0.027924 0.278027 0.780398 S\n0.472559 0.721920 0.788763 S\n0.972559 0.278080 0.211237 S\n0.976834 0.779398 0.718426 S\n0.476834 0.220602 0.281574 S\n0.532874 0.221860 0.711156 S\n0.032874 0.778140 0.288844 S\n0.278948 0.023434 0.968511 S\n0.778948 0.976566 0.031489 S\n0.722993 0.469083 0.961655 S\n0.222993 0.530917 0.038345 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sm",
"Ag",
"S"
],
"chemical_system": "Ag-S-Sm",
"density": 5.4117996225580765,
"density_atomic": 0.040440254478678966,
"volume": 791.2907673929484,
"volume_molar": 14.891451197902354,
"formula_full": "Sm8 Ag8 S16",
"formula_reduced": "SmAgS2",
"formula_anonymous": "ABC2",
"energy": -176.53490559,
"energy_per_atom": -5.5167157996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.48690559,
"band_gap": 1.9792,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0125125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.117000Z",
"spacegroup": 4
},
{
"id": "mp-1064952",
"created_at": "2022-09-04T14:39:13.417857Z",
"structure_string": "Na1 N3\n1.0\n2.652536 1.851498 -1.787866\n2.640916 -1.852097 -1.834628\n0.678300 -0.147531 -6.663303\nNa N\n1 3\ndirect\n0.888996 0.112166 0.000008 Na\n0.869705 0.129941 0.499909 N\n0.706315 0.000066 0.730534 N\n0.034984 0.257827 0.269548 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"N"
],
"chemical_system": "N-Na",
"density": 1.7771269536492726,
"density_atomic": 0.06584913205021191,
"volume": 60.74491607497396,
"volume_molar": 9.145360876446997,
"formula_full": "Na1 N3",
"formula_reduced": "NaN3",
"formula_anonymous": "AB3",
"energy": -27.81577568,
"energy_per_atom": -6.95394392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.73277568,
"band_gap": 4.0181,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.497000Z",
"spacegroup": 8
},
{
"id": "mp-1370462",
"created_at": "2022-09-04T14:39:13.410314Z",
"structure_string": "Li4 Cu2 P4 O14\n1.0\n5.308956 0.000000 0.000000\n-1.675986 6.042484 0.000000\n-0.283347 -3.277736 8.259143\nLi Cu P O\n4 2 4 14\ndirect\n0.081153 0.750211 0.013172 Li\n0.328163 0.463433 0.752947 Li\n0.671837 0.536567 0.247053 Li\n0.918847 0.249789 0.986828 Li\n0.114378 0.228975 0.378216 Cu\n0.885622 0.771025 0.621784 Cu\n0.232232 0.749553 0.390611 P\n0.591837 0.812388 0.884807 P\n0.408163 0.187612 0.115193 P\n0.767768 0.250447 0.609389 P\n0.059152 0.548263 0.330364 O\n0.044519 0.886782 0.414908 O\n0.297351 0.712631 0.872903 O\n0.259996 0.317827 0.175674 O\n0.263527 0.172974 0.950450 O\n0.561402 0.315474 0.465698 O\n0.628326 0.083307 0.765513 O\n0.371674 0.916693 0.234487 O\n0.438598 0.684526 0.534302 O\n0.736473 0.827026 0.049550 O\n0.740004 0.682173 0.824326 O\n0.702649 0.287369 0.127097 O\n0.955481 0.113218 0.585092 O\n0.940848 0.451737 0.669636 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.1509042432243386,
"density_atomic": 0.09058402642873774,
"volume": 264.94737478776955,
"volume_molar": 6.648126604018431,
"formula_full": "Li4 Cu2 P4 O14",
"formula_reduced": "Li2CuP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -123.66415668,
"energy_per_atom": -5.152673195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.04615668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.088000Z",
"spacegroup": 2
},
{
"id": "mp-16227",
"created_at": "2022-09-04T14:39:13.413447Z",
"structure_string": "Zn12 Ni8 Ge4\n1.0\n0.000000 5.449883 5.449883\n5.449883 0.000000 5.449883\n5.449883 5.449883 0.000000\nZn Ni Ge\n12 8 4\ndirect\n0.183793 0.816207 0.183793 Zn\n0.433793 0.066207 0.066207 Zn\n0.066207 0.433793 0.433793 Zn\n0.433793 0.066207 0.433793 Zn\n0.066207 0.066207 0.433793 Zn\n0.433793 0.433793 0.066207 Zn\n0.183793 0.183793 0.816207 Zn\n0.816207 0.183793 0.183793 Zn\n0.183793 0.816207 0.816207 Zn\n0.816207 0.816207 0.183793 Zn\n0.066207 0.433793 0.066207 Zn\n0.816207 0.183793 0.816207 Zn\n0.838556 0.838556 0.838556 Ni\n0.765668 0.411444 0.411444 Ni\n0.411444 0.765668 0.411444 Ni\n0.411444 0.411444 0.765668 Ni\n0.838556 0.484332 0.838556 Ni\n0.838556 0.838556 0.484332 Ni\n0.484332 0.838556 0.838556 Ni\n0.411444 0.411444 0.411444 Ni\n0.625000 0.625000 0.625000 Ge\n0.125000 0.625000 0.625000 Ge\n0.625000 0.125000 0.625000 Ge\n0.625000 0.625000 0.125000 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Zn",
"density": 7.924836699538967,
"density_atomic": 0.07413438851003674,
"volume": 323.7363992926271,
"volume_molar": 8.123275690315687,
"formula_full": "Zn12 Ni8 Ge4",
"formula_reduced": "Zn3Ni2Ge",
"formula_anonymous": "AB2C3",
"energy": -85.40283443,
"energy_per_atom": -3.558451434583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.40283443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.814000Z",
"spacegroup": 227
},
{
"id": "mp-1206303",
"created_at": "2022-09-04T14:39:13.432235Z",
"structure_string": "Cu2 Bi1 S1 O2\n1.0\n3.355550 0.000000 0.000000\n0.000000 3.355550 0.000000\n0.000000 0.000000 11.864041\nCu Bi S O\n2 1 1 2\ndirect\n0.500000 0.500000 0.172067 Cu\n0.500000 0.500000 0.827933 Cu\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 S\n0.500000 0.500000 0.681684 O\n0.500000 0.500000 0.318316 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"S",
"O"
],
"chemical_system": "Bi-Cu-O-S",
"density": 4.973897978571391,
"density_atomic": 0.04491497709508063,
"volume": 133.5857299292079,
"volume_molar": 13.407867819350582,
"formula_full": "Cu2 Bi1 S1 O2",
"formula_reduced": "Cu2BiSO2",
"formula_anonymous": "ABC2D2",
"energy": -27.68912997,
"energy_per_atom": -4.614854995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.81212997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.877000Z",
"spacegroup": 123
},
{
"id": "mp-1191438",
"created_at": "2022-09-04T14:39:13.443015Z",
"structure_string": "Nd2 Ni12 P7\n1.0\n9.096369 0.000000 0.000000\n0.000000 3.730331 0.000000\n-4.538956 0.000000 7.885664\nNd Ni P\n2 12 7\ndirect\n0.666738 0.000000 0.333335 Nd\n0.333486 0.500000 0.666601 Nd\n0.375803 0.000000 0.434372 Ni\n0.058713 0.000000 0.624597 Ni\n0.565806 0.000000 0.941383 Ni\n0.875220 0.000000 0.147271 Ni\n0.271977 0.000000 0.124667 Ni\n0.852541 0.000000 0.727967 Ni\n0.951844 0.500000 0.378019 Ni\n0.425893 0.500000 0.048247 Ni\n0.621983 0.500000 0.573739 Ni\n0.118716 0.500000 0.213413 Ni\n0.094664 0.500000 0.881303 Ni\n0.786650 0.500000 0.905124 Ni\n0.107876 0.000000 0.401430 P\n0.293558 0.000000 0.891931 P\n0.598423 0.000000 0.706563 P\n0.702679 0.500000 0.103056 P\n0.400375 0.500000 0.297459 P\n0.897072 0.500000 0.599651 P\n0.999983 0.000000 0.999871 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"P"
],
"chemical_system": "Nd-Ni-P",
"density": 7.50662561402112,
"density_atomic": 0.07848119145159176,
"volume": 267.58003556754204,
"volume_molar": 7.673355422635928,
"formula_full": "Nd2 Ni12 P7",
"formula_reduced": "Nd2Ni12P7",
"formula_anonymous": "A2B7C12",
"energy": -132.37838735,
"energy_per_atom": -6.3037327309523805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.37838735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.407000Z",
"spacegroup": 174
},
{
"id": "mp-756044",
"created_at": "2022-09-04T14:39:13.446742Z",
"structure_string": "Na6 As2 O8\n1.0\n5.667929 0.000000 0.000000\n0.000000 6.071306 0.000000\n0.000000 0.000000 7.127909\nNa As O\n6 2 8\ndirect\n0.495038 0.157974 0.000000 Na\n0.995604 0.325948 0.248421 Na\n0.495604 0.674052 0.251579 Na\n0.995038 0.842026 0.500000 Na\n0.495604 0.674052 0.748421 Na\n0.995604 0.325948 0.751579 Na\n0.001569 0.828541 0.000000 As\n0.501569 0.171459 0.500000 As\n0.904273 0.098927 0.000000 O\n0.305971 0.823060 0.000000 O\n0.401115 0.305932 0.301118 O\n0.901115 0.694068 0.198882 O\n0.805971 0.176940 0.500000 O\n0.404273 0.901073 0.500000 O\n0.901115 0.694068 0.801118 O\n0.401115 0.305932 0.698882 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 2.81475698104958,
"density_atomic": 0.06523059086643575,
"volume": 245.28368956156064,
"volume_molar": 9.23208065419913,
"formula_full": "Na6 As2 O8",
"formula_reduced": "Na3AsO4",
"formula_anonymous": "AB3C4",
"energy": -89.68192696999999,
"energy_per_atom": -5.6051204356249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.18592697,
"band_gap": 3.2282,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.572000Z",
"spacegroup": 31
},
{
"id": "mp-778010",
"created_at": "2022-09-04T14:39:13.454392Z",
"structure_string": "La4 Ta8 N4 O20\n1.0\n5.527844 0.000000 0.000000\n0.005100 7.741412 0.000000\n0.079838 0.006335 11.316943\nLa Ta N O\n4 8 4 20\ndirect\n0.446079 0.252215 0.965140 La\n0.950755 0.747598 0.536569 La\n0.043649 0.252329 0.454582 La\n0.551114 0.746241 0.041375 La\n0.962519 0.004101 0.858901 Ta\n0.959819 0.497460 0.859369 Ta\n0.456502 0.003601 0.643225 Ta\n0.458283 0.495494 0.642080 Ta\n0.536195 0.007285 0.356271 Ta\n0.536141 0.504627 0.349843 Ta\n0.049899 0.503468 0.146769 Ta\n0.037012 0.993482 0.142978 Ta\n0.047132 0.249138 0.852281 N\n0.453822 0.248568 0.359563 N\n0.373552 0.555892 0.207625 N\n0.949247 0.750927 0.144486 N\n0.228911 0.964390 0.975973 O\n0.229204 0.535858 0.973325 O\n0.849278 0.750230 0.874671 O\n0.626537 0.447381 0.786397 O\n0.628128 0.051699 0.786174 O\n0.133333 0.941806 0.710795 O\n0.133583 0.557932 0.710741 O\n0.544534 0.750298 0.643497 O\n0.353027 0.249160 0.623687 O\n0.733939 0.465516 0.531393 O\n0.727821 0.033066 0.526248 O\n0.270409 0.962784 0.479020 O\n0.272374 0.536028 0.479206 O\n0.654427 0.749077 0.383677 O\n0.873403 0.443006 0.291789 O\n0.871683 0.055536 0.290435 O\n0.369929 0.944822 0.211307 O\n0.145901 0.248926 0.119915 O\n0.771717 0.464132 0.018558 O\n0.770142 0.035933 0.022133 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"La",
"Ta",
"N",
"O"
],
"chemical_system": "La-N-O-Ta",
"density": 8.157903430601777,
"density_atomic": 0.07433569608155997,
"volume": 484.2895391804949,
"volume_molar": 8.101277148723543,
"formula_full": "La4 Ta8 N4 O20",
"formula_reduced": "LaTa2NO5",
"formula_anonymous": "ABC2D5",
"energy": -361.98069886,
"energy_per_atom": -10.055019412777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.79669886,
"band_gap": 2.0492,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.688000Z",
"spacegroup": 1
},
{
"id": "mp-1219677",
"created_at": "2022-09-04T14:39:07.671612Z",
"structure_string": "Si18 C20 N2 O36\n1.0\n6.647233 8.471366 0.000000\n-6.647233 8.471366 0.000000\n0.000000 3.267368 10.220427\nSi C N O\n18 20 2 36\ndirect\n0.739412 0.500360 0.260306 Si\n0.259526 0.739973 0.499992 Si\n0.499663 0.260061 0.739869 Si\n0.500360 0.739412 0.260306 Si\n0.260061 0.499663 0.739869 Si\n0.739973 0.259526 0.499992 Si\n0.930162 0.698032 0.164516 Si\n0.163619 0.931012 0.698141 Si\n0.697964 0.164592 0.930852 Si\n0.698032 0.930162 0.164516 Si\n0.164592 0.697964 0.930852 Si\n0.931012 0.163619 0.698141 Si\n0.069788 0.301295 0.836510 Si\n0.835646 0.068810 0.302178 Si\n0.302259 0.835024 0.069553 Si\n0.301295 0.069788 0.836510 Si\n0.835024 0.302259 0.069553 Si\n0.068810 0.835646 0.302178 Si\n0.761242 0.761242 0.797282 C\n0.240594 0.240594 0.200298 C\n0.847597 0.743065 0.671882 C\n0.743065 0.847597 0.671882 C\n0.686259 0.686259 0.885097 C\n0.149174 0.261883 0.325816 C\n0.261883 0.149174 0.325816 C\n0.317197 0.317197 0.113434 C\n0.853522 0.614467 0.630893 C\n0.614467 0.853522 0.630893 C\n0.634074 0.634074 0.799850 C\n0.178180 0.366895 0.365963 C\n0.366895 0.178180 0.365963 C\n0.365108 0.365108 0.193151 C\n0.712650 0.591145 0.679714 C\n0.627920 0.627920 0.583500 C\n0.591145 0.712650 0.679714 C\n0.275401 0.434398 0.301700 C\n0.322698 0.322698 0.412267 C\n0.434398 0.275401 0.301700 C\n0.943487 0.543915 0.568524 N\n0.543915 0.943487 0.568524 N\n0.039823 0.657419 0.039850 O\n0.038421 0.038421 0.657083 O\n0.657419 0.039823 0.039850 O\n0.959883 0.342671 0.960469 O\n0.960387 0.960387 0.342437 O\n0.342671 0.959883 0.960469 O\n0.738135 0.396120 0.396754 O\n0.396120 0.738135 0.396754 O\n0.398070 0.398070 0.737317 O\n0.262311 0.601651 0.601719 O\n0.601651 0.262311 0.601719 O\n0.601559 0.601559 0.261255 O\n0.998869 0.732787 0.268148 O\n0.265123 0.001603 0.733408 O\n0.731284 0.269060 0.999606 O\n0.732787 0.998869 0.268148 O\n0.269060 0.731284 0.999606 O\n0.001603 0.265123 0.733408 O\n0.859332 0.576147 0.237816 O\n0.238483 0.858284 0.577716 O\n0.577003 0.238581 0.858812 O\n0.576147 0.859332 0.237816 O\n0.238581 0.577003 0.858812 O\n0.858284 0.238483 0.577716 O\n0.140626 0.423298 0.763526 O\n0.762737 0.138823 0.425035 O\n0.423882 0.761793 0.140315 O\n0.423298 0.140626 0.763526 O\n0.761793 0.423882 0.140315 O\n0.138823 0.762737 0.425035 O\n0.824776 0.824776 0.111515 O\n0.111661 0.825228 0.825822 O\n0.825228 0.111661 0.825822 O\n0.175447 0.175447 0.890296 O\n0.887057 0.174663 0.174638 O\n0.174663 0.887057 0.174638 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Si",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Si",
"density": 1.9471857230963698,
"density_atomic": 0.06602679373867418,
"volume": 1151.0478655195425,
"volume_molar": 9.120752983758205,
"formula_full": "Si18 C20 N2 O36",
"formula_reduced": "Si9C10NO18",
"formula_anonymous": "AB9C10D18",
"energy": -610.2455233799999,
"energy_per_atom": -8.029546360263156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.79152338,
"band_gap": 0.0077,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.063128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.410000Z",
"spacegroup": 8
}
]
}