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_per_atom&page=11541",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11539",
"results": [
{
"id": "mp-1194089",
"created_at": "2022-09-04T14:47:02.039902Z",
"structure_string": "Ca1 Mn28\n1.0\n-4.381069 4.381069 4.381069\n4.381069 -4.381069 4.381069\n4.381069 4.381069 -4.381069\nCa Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Ca\n0.626868 0.000000 0.000000 Mn\n0.000000 0.626868 0.000000 Mn\n0.000000 0.000000 0.626868 Mn\n0.373132 0.373132 0.373132 Mn\n0.390246 0.678226 0.000000 Mn\n0.712020 0.321774 0.321774 Mn\n0.390246 0.000000 0.678226 Mn\n0.678226 0.390246 0.000000 Mn\n0.000000 0.390246 0.678226 Mn\n0.321774 0.712020 0.321774 Mn\n0.321774 0.321774 0.712020 Mn\n0.000000 0.678226 0.390246 Mn\n0.678226 0.000000 0.390246 Mn\n0.609754 0.609754 0.287980 Mn\n0.287980 0.609754 0.609754 Mn\n0.609754 0.287980 0.609754 Mn\n0.381406 0.201266 0.000000 Mn\n0.180140 0.798734 0.798734 Mn\n0.381406 0.000000 0.201266 Mn\n0.201266 0.381406 0.000000 Mn\n0.000000 0.381406 0.201266 Mn\n0.798734 0.180140 0.798734 Mn\n0.798734 0.798734 0.180140 Mn\n0.000000 0.201266 0.381406 Mn\n0.201266 0.000000 0.381406 Mn\n0.618594 0.618594 0.819860 Mn\n0.819860 0.618594 0.618594 Mn\n0.618594 0.819860 0.618594 Mn\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Ca",
"Mn"
],
"chemical_system": "Ca-Mn",
"density": 7.792024091071151,
"density_atomic": 0.08621795686198026,
"volume": 336.3568455516046,
"volume_molar": 6.9847871362115255,
"formula_full": "Ca1 Mn28",
"formula_reduced": "CaMn28",
"formula_anonymous": "AB28",
"energy": -256.50392766,
"energy_per_atom": -8.84496302275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.50392766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1152449,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.114000Z",
"spacegroup": 217
},
{
"id": "mp-1183042",
"created_at": "2022-09-04T14:44:56.939950Z",
"structure_string": "Zr1 Si1 Ru2\n1.0\n0.000000 3.115004 3.115004\n3.115004 0.000000 3.115004\n3.115004 3.115004 0.000000\nZr Si Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Si",
"Ru"
],
"chemical_system": "Ru-Si-Zr",
"density": 8.829904985149934,
"density_atomic": 0.066168938805473,
"volume": 60.45132462769903,
"volume_molar": 9.101159650911454,
"formula_full": "Zr1 Si1 Ru2",
"formula_reduced": "ZrSiRu2",
"formula_anonymous": "ABC2",
"energy": -35.38000726,
"energy_per_atom": -8.845001815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.38000726,
"band_gap": 0.2353000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.253000Z",
"spacegroup": 225
},
{
"id": "mp-766168",
"created_at": "2022-09-04T14:44:22.221069Z",
"structure_string": "Ti8 Sn2 O20\n1.0\n4.698932 0.000000 0.000000\n-0.002600 5.583827 0.000000\n-0.003152 -2.614394 12.715487\nTi Sn O\n8 2 20\ndirect\n0.501685 0.090308 0.903387 Ti\n0.500000 0.500000 0.500000 Ti\n0.498315 0.909692 0.096613 Ti\n0.995239 0.799257 0.700123 Ti\n0.000000 0.000000 0.500000 Ti\n0.004761 0.200743 0.299877 Ti\n0.982422 0.403002 0.098282 Ti\n0.017578 0.596998 0.901718 Ti\n0.498569 0.699898 0.298608 Sn\n0.501431 0.300102 0.701392 Sn\n0.817502 0.546959 0.763170 O\n0.802044 0.749789 0.563048 O\n0.818113 0.943997 0.360654 O\n0.801657 0.147862 0.160233 O\n0.806233 0.344343 0.961087 O\n0.698894 0.033429 0.766319 O\n0.699842 0.245113 0.555205 O\n0.698737 0.644925 0.153281 O\n0.694236 0.846018 0.961798 O\n0.699762 0.434754 0.364494 O\n0.301263 0.355075 0.846719 O\n0.301106 0.966571 0.233681 O\n0.300238 0.565246 0.635506 O\n0.300158 0.754887 0.444795 O\n0.305764 0.153982 0.038202 O\n0.197956 0.250211 0.436952 O\n0.198343 0.852138 0.839767 O\n0.193767 0.655657 0.038913 O\n0.181887 0.056003 0.639346 O\n0.182498 0.453041 0.236830 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 4.680278995221665,
"density_atomic": 0.08992017468618865,
"volume": 333.6292451020768,
"volume_molar": 6.697207585524157,
"formula_full": "Ti8 Sn2 O20",
"formula_reduced": "Ti4SnO10",
"formula_anonymous": "AB4C10",
"energy": -265.35671004,
"energy_per_atom": -8.845223668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.61671004,
"band_gap": 1.7655000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.703000Z",
"spacegroup": 2
},
{
"id": "mp-1245467",
"created_at": "2022-09-04T14:42:22.577305Z",
"structure_string": "Y20 Si12 N36\n1.0\n7.552826 0.041246 0.000000\n-8.036232 7.496208 0.000000\n0.000000 0.000000 15.422438\nY Si N\n20 12 36\ndirect\n0.000000 0.496776 0.831227 Y\n0.000000 0.503224 0.168773 Y\n0.000000 0.003224 0.331227 Y\n0.000000 0.996776 0.668773 Y\n0.411372 0.969538 0.869179 Y\n0.411372 0.441834 0.130821 Y\n0.411372 0.941834 0.369179 Y\n0.411372 0.469538 0.630821 Y\n0.588628 0.030462 0.130821 Y\n0.588628 0.558166 0.869179 Y\n0.588628 0.058166 0.630821 Y\n0.588628 0.530462 0.369179 Y\n0.000000 0.510269 0.609426 Y\n0.000000 0.489731 0.390574 Y\n0.000000 0.989731 0.109426 Y\n0.000000 0.010269 0.890574 Y\n0.586224 0.293112 0.000000 Y\n0.586224 0.793112 0.500000 Y\n0.413776 0.706888 0.000000 Y\n0.413776 0.206888 0.500000 Y\n0.000000 0.756673 0.015611 Si\n0.000000 0.243327 0.984389 Si\n0.000000 0.743327 0.515611 Si\n0.000000 0.256673 0.484389 Si\n0.000000 0.237487 0.775959 Si\n0.000000 0.762513 0.224041 Si\n0.000000 0.262513 0.275959 Si\n0.000000 0.737487 0.724041 Si\n0.500000 0.787490 0.750000 Si\n0.500000 0.712510 0.250000 Si\n0.500000 0.212510 0.250000 Si\n0.500000 0.287490 0.750000 Si\n0.000000 0.351939 0.700278 N\n0.000000 0.648061 0.299722 N\n0.000000 0.148061 0.200278 N\n0.000000 0.851939 0.799722 N\n0.000000 0.293951 0.879027 N\n0.000000 0.706049 0.120973 N\n0.000000 0.206049 0.379027 N\n0.000000 0.793951 0.620973 N\n0.000000 0.633847 0.944228 N\n0.000000 0.366153 0.055772 N\n0.000000 0.866153 0.444228 N\n0.000000 0.133847 0.555772 N\n0.747232 0.514128 0.738225 N\n0.747232 0.233104 0.261775 N\n0.747232 0.733104 0.238225 N\n0.747232 0.014128 0.761775 N\n0.252768 0.485872 0.261775 N\n0.252768 0.766896 0.738225 N\n0.252768 0.266896 0.761775 N\n0.252768 0.985872 0.238225 N\n0.538038 0.232526 0.848105 N\n0.538038 0.305512 0.151895 N\n0.538038 0.805512 0.348105 N\n0.538038 0.732526 0.651895 N\n0.461962 0.767474 0.151895 N\n0.461962 0.694488 0.848105 N\n0.461962 0.194488 0.651895 N\n0.461962 0.267474 0.348105 N\n0.268287 0.989224 0.002308 N\n0.268287 0.279063 0.997692 N\n0.268287 0.779063 0.502308 N\n0.268287 0.489224 0.497692 N\n0.731713 0.010776 0.997692 N\n0.731713 0.720937 0.002308 N\n0.731713 0.220937 0.497692 N\n0.731713 0.510776 0.502308 N\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Y",
"Si",
"N"
],
"chemical_system": "N-Si-Y",
"density": 4.952323828071618,
"density_atomic": 0.07742293784393252,
"volume": 878.2926855226409,
"volume_molar": 7.778238501023173,
"formula_full": "Y20 Si12 N36",
"formula_reduced": "Y5(SiN3)3",
"formula_anonymous": "A3B5C9",
"energy": -601.49780045,
"energy_per_atom": -8.845555888970589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -588.50180045,
"band_gap": 1.9388,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.901000Z",
"spacegroup": 64
},
{
"id": "mp-1225414",
"created_at": "2022-09-04T14:39:10.252272Z",
"structure_string": "Dy4 Ti4 O14\n1.0\n-5.074036 -0.154858 -5.175446\n4.919178 -4.919178 0.000000\n-5.228894 -5.228894 0.000000\nDy Ti O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.232363 0.116181 0.133819 O\n0.767637 0.883819 0.866181 O\n0.770917 0.885459 0.364541 O\n0.901659 0.450830 0.799170 O\n0.240644 0.845114 0.868939 O\n0.240644 0.395530 0.390417 O\n0.240644 0.395530 0.868939 O\n0.240644 0.845114 0.390417 O\n0.229083 0.114541 0.635459 O\n0.098341 0.549170 0.200830 O\n0.759356 0.154886 0.131061 O\n0.759356 0.604470 0.609583 O\n0.759356 0.604470 0.131061 O\n0.759356 0.154886 0.609583 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 6.645167485118509,
"density_atomic": 0.08263090854179193,
"volume": 266.2441983059298,
"volume_molar": 7.288000176053012,
"formula_full": "Dy4 Ti4 O14",
"formula_reduced": "Dy2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -194.60548725,
"energy_per_atom": -8.845703965909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.98748725,
"band_gap": 1.1998000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.675000Z",
"spacegroup": 74
},
{
"id": "mp-1104802",
"created_at": "2022-09-04T14:47:25.283604Z",
"structure_string": "Cr4 Fe2 O8\n1.0\n2.951405 0.000000 0.000000\n-1.475702 4.868372 0.000000\n0.000000 0.000000 9.860233\nCr Fe O\n4 2 8\ndirect\n0.367198 0.734396 0.428128 Cr\n0.632802 0.265604 0.571872 Cr\n0.367198 0.734396 0.071872 Cr\n0.632802 0.265604 0.928128 Cr\n0.115055 0.230110 0.250000 Fe\n0.884945 0.769890 0.750000 Fe\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.462852 0.925705 0.250000 O\n0.537148 0.074295 0.750000 O\n0.268254 0.536507 0.888241 O\n0.731746 0.463493 0.111759 O\n0.268254 0.536507 0.611759 O\n0.731746 0.463493 0.388241 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 5.2469504016122155,
"density_atomic": 0.09881623287851929,
"volume": 141.6771272510564,
"volume_molar": 6.094282876987811,
"formula_full": "Cr4 Fe2 O8",
"formula_reduced": "Cr2FeO4",
"formula_anonymous": "AB2C4",
"energy": -123.84181468,
"energy_per_atom": -8.845843905714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.83781468,
"band_gap": 1.5987,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998881,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.173000Z",
"spacegroup": 63
},
{
"id": "mp-556914",
"created_at": "2022-09-04T14:41:01.877125Z",
"structure_string": "P4 W10 O38\n1.0\n6.709998 0.000000 0.000000\n0.000000 5.395303 0.000000\n0.000000 5.271531 20.915661\nP W O\n4 10 38\ndirect\n0.030157 0.684676 0.803517 P\n0.469843 0.684676 0.303517 P\n0.530157 0.315324 0.696483 P\n0.969843 0.315324 0.196483 P\n0.330136 0.428910 0.074038 W\n0.830136 0.571090 0.425962 W\n0.169864 0.428910 0.574038 W\n0.669864 0.571090 0.925962 W\n0.164863 0.144641 0.352451 W\n0.000000 0.000000 0.000000 W\n0.835137 0.855359 0.647549 W\n0.664863 0.855359 0.147549 W\n0.500000 0.000000 0.500000 W\n0.335137 0.144641 0.852451 W\n0.988002 0.614203 0.620009 O\n0.011998 0.385797 0.379991 O\n0.679997 0.269751 0.457305 O\n0.179997 0.730249 0.042695 O\n0.649963 0.763605 0.464072 O\n0.330347 0.887625 0.319219 O\n0.658505 0.652436 0.344777 O\n0.483599 0.117528 0.113558 O\n0.341495 0.347564 0.655223 O\n0.820003 0.269751 0.957305 O\n0.511998 0.614203 0.120009 O\n0.841495 0.652436 0.844777 O\n0.516401 0.882472 0.886442 O\n0.669653 0.112375 0.680781 O\n0.158505 0.347564 0.155223 O\n0.970493 0.778285 0.732614 O\n0.675936 0.925711 0.574740 O\n0.470493 0.221715 0.767386 O\n0.638618 0.573522 0.688536 O\n0.175936 0.074289 0.925260 O\n0.320003 0.730249 0.542695 O\n0.324064 0.074289 0.425260 O\n0.824064 0.925711 0.074740 O\n0.861382 0.573522 0.188536 O\n0.488002 0.385797 0.879991 O\n0.029507 0.221715 0.267386 O\n0.138618 0.426478 0.811464 O\n0.850037 0.763605 0.964072 O\n0.529507 0.778285 0.232614 O\n0.983599 0.882472 0.386442 O\n0.169653 0.887625 0.819219 O\n0.149963 0.236395 0.035928 O\n0.361382 0.426478 0.311464 O\n0.016401 0.117528 0.613558 O\n0.830347 0.112375 0.180781 O\n0.350037 0.236395 0.535928 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 5.6366153619801596,
"density_atomic": 0.06867418578768295,
"volume": 757.1986388126419,
"volume_molar": 8.769147665788708,
"formula_full": "P4 W10 O38",
"formula_reduced": "P2W5O19",
"formula_anonymous": "A2B5C19",
"energy": -459.98710406,
"energy_per_atom": -8.845905847307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.50110406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.959000Z",
"spacegroup": 14
},
{
"id": "mp-1233264",
"created_at": "2022-09-04T14:44:52.986613Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.060434 0.063684 -0.000051\n0.068883 10.400614 2.009507\n-0.000057 0.000192 4.018168\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.251370 0.971454 0.011639 Ba\n0.739005 0.040023 0.978218 Ba\n0.067578 0.557083 0.219363 Mg\n0.043445 0.264702 0.365774 Nb\n0.281012 0.451109 0.772422 Nb\n0.435247 0.262775 0.366638 Nb\n0.563310 0.732787 0.631482 Nb\n0.735577 0.525230 0.235202 Nb\n0.929931 0.741807 0.626898 Nb\n0.748323 0.588665 0.703434 N\n0.908787 0.415172 0.290311 N\n0.068964 0.870202 0.562322 O\n0.097543 0.292055 0.851960 O\n0.099383 0.585287 0.705250 O\n0.242752 0.430092 0.282925 O\n0.248944 0.161416 0.417227 O\n0.415482 0.581426 0.707229 O\n0.422305 0.276439 0.859772 O\n0.423303 0.866478 0.564230 O\n0.571561 0.128756 0.433901 O\n0.589134 0.713810 0.140911 O\n0.577311 0.411817 0.291915 O\n0.750894 0.852467 0.571711 O\n0.923744 0.707649 0.143963 O\n0.918362 0.129322 0.433670 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Nb",
"N",
"O"
],
"chemical_system": "Ba-Mg-N-Nb-O",
"density": 4.861101319609971,
"density_atomic": 0.06602800475435133,
"volume": 378.6272217827764,
"volume_molar": 9.12058570057447,
"formula_full": "Ba2 Mg1 Nb6 N2 O14",
"formula_reduced": "Ba2MgNb6(NO7)2",
"formula_anonymous": "AB2C2D6E14",
"energy": -221.15109351,
"energy_per_atom": -8.8460437404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.81109351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.455000Z",
"spacegroup": 8
},
{
"id": "mp-1096965",
"created_at": "2022-09-04T14:48:26.269983Z",
"structure_string": "Cr28 N56\n1.0\n2.801446 13.496775 0.000000\n-2.801446 13.496775 0.000000\n0.000000 8.228129 25.325836\nCr N\n28 56\ndirect\n0.093718 0.029303 0.413210 Cr\n0.970697 0.906282 0.086790 Cr\n0.906282 0.970697 0.586790 Cr\n0.029303 0.093718 0.913210 Cr\n0.869556 0.994070 0.460258 Cr\n0.005930 0.130444 0.039742 Cr\n0.130444 0.005930 0.539742 Cr\n0.994070 0.869556 0.960258 Cr\n0.655515 0.594455 0.362224 Cr\n0.405545 0.344485 0.137776 Cr\n0.344485 0.405545 0.637776 Cr\n0.594455 0.655515 0.862224 Cr\n0.298058 0.435910 0.447854 Cr\n0.564090 0.701942 0.052146 Cr\n0.701942 0.564090 0.552146 Cr\n0.435910 0.298058 0.947854 Cr\n0.793544 0.639216 0.426679 Cr\n0.360784 0.206456 0.073321 Cr\n0.206456 0.360784 0.573321 Cr\n0.639216 0.793544 0.926679 Cr\n0.365151 0.208746 0.381210 Cr\n0.791254 0.634849 0.118790 Cr\n0.634849 0.791254 0.618790 Cr\n0.208746 0.365151 0.881210 Cr\n0.725184 0.704005 0.244992 Cr\n0.295995 0.274816 0.255008 Cr\n0.274816 0.295995 0.755008 Cr\n0.704005 0.725184 0.744992 Cr\n0.096309 0.048869 0.474661 N\n0.951131 0.903691 0.025339 N\n0.903691 0.951131 0.525339 N\n0.048869 0.096309 0.974661 N\n0.967040 0.025910 0.423049 N\n0.974090 0.032960 0.076951 N\n0.032960 0.974090 0.576951 N\n0.025910 0.967040 0.923049 N\n0.398435 0.758016 0.386580 N\n0.241984 0.601565 0.113420 N\n0.601565 0.241984 0.613420 N\n0.758016 0.398435 0.886580 N\n0.685836 0.654477 0.395617 N\n0.345523 0.314164 0.104383 N\n0.314164 0.345523 0.604383 N\n0.654477 0.685836 0.895617 N\n0.552130 0.267367 0.451952 N\n0.732633 0.447870 0.048048 N\n0.447870 0.732633 0.548048 N\n0.267367 0.552130 0.951952 N\n0.643079 0.668866 0.296118 N\n0.331134 0.356921 0.203882 N\n0.356921 0.331134 0.703882 N\n0.668866 0.643079 0.796118 N\n0.008603 0.495346 0.259275 N\n0.504654 0.991397 0.240725 N\n0.991397 0.504654 0.740725 N\n0.495346 0.008603 0.759275 N\n0.113316 0.368312 0.409298 N\n0.631688 0.886684 0.090702 N\n0.886684 0.631688 0.590702 N\n0.368312 0.113316 0.909298 N\n0.354329 0.331070 0.395505 N\n0.668930 0.645671 0.104495 N\n0.645671 0.668930 0.604495 N\n0.331070 0.354329 0.895505 N\n0.253510 0.378706 0.505553 N\n0.621294 0.746490 0.994447 N\n0.746490 0.621294 0.494447 N\n0.378706 0.253510 0.005553 N\n0.776856 0.627049 0.186966 N\n0.372951 0.223144 0.313034 N\n0.223144 0.372951 0.813034 N\n0.627049 0.776856 0.686966 N\n0.918768 0.274799 0.372361 N\n0.725201 0.081232 0.127639 N\n0.081232 0.725201 0.627639 N\n0.274799 0.918768 0.872361 N\n0.035342 0.754316 0.440443 N\n0.245684 0.964658 0.059557 N\n0.964658 0.245684 0.559557 N\n0.754316 0.035342 0.940443 N\n0.626864 0.897353 0.409835 N\n0.102647 0.373136 0.090165 N\n0.373136 0.102647 0.590165 N\n0.897353 0.626864 0.909835 N\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.942417740037188,
"density_atomic": 0.043860465504474255,
"volume": 1915.164352084477,
"volume_molar": 13.730225365222523,
"formula_full": "Cr28 N56",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -743.07447054,
"energy_per_atom": -8.846124649285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -722.85847054,
"band_gap": 0.0995000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0434629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.131000Z",
"spacegroup": 15
},
{
"id": "mp-1218950",
"created_at": "2022-09-04T14:40:39.985430Z",
"structure_string": "Sn1 Mo3\n1.0\n1.662867 -2.363039 0.000000\n1.662867 2.363039 0.000000\n0.000000 0.000000 8.842485\nSn Mo\n1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.737267 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.262733 Mo\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Mo"
],
"chemical_system": "Mo-Sn",
"density": 9.714243064478989,
"density_atomic": 0.05756085812251274,
"volume": 69.49166726261073,
"volume_molar": 10.462215047563145,
"formula_full": "Sn1 Mo3",
"formula_reduced": "SnMo3",
"formula_anonymous": "AB3",
"energy": -35.38450085,
"energy_per_atom": -8.8461252125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.38450085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.966000Z",
"spacegroup": 65
},
{
"id": "mp-569321",
"created_at": "2022-09-04T14:45:37.213820Z",
"structure_string": "Mn2 Ru1 C6 N6\n1.0\n3.039767 -5.265031 0.000000\n3.039767 5.265031 0.000000\n0.000000 0.000000 6.779421\nMn Ru C N\n2 1 6 6\ndirect\n0.666667 0.333333 0.500000 Mn\n0.333333 0.666667 0.500000 Mn\n0.000000 0.000000 0.000000 Ru\n0.000000 0.745358 0.812003 C\n0.000000 0.254642 0.187997 C\n0.254642 0.254642 0.812003 C\n0.745358 0.000000 0.812003 C\n0.254642 0.000000 0.187997 C\n0.745358 0.745358 0.187997 C\n0.384218 0.000000 0.318917 N\n0.615782 0.615782 0.318917 N\n0.384218 0.384218 0.681083 N\n0.000000 0.384218 0.318917 N\n0.000000 0.615782 0.681083 N\n0.615782 0.000000 0.681083 N\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Mn",
"Ru",
"C",
"N"
],
"chemical_system": "C-Mn-N-Ru",
"density": 2.808737011491032,
"density_atomic": 0.06912377223716304,
"volume": 217.00204596090526,
"volume_molar": 8.712112439897073,
"formula_full": "Mn2 Ru1 C6 N6",
"formula_reduced": "Mn2Ru(CN)6",
"formula_anonymous": "AB2C6D6",
"energy": -132.69332133999998,
"energy_per_atom": -8.846221422666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.52732134,
"band_gap": 1.8596,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9973604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.895000Z",
"spacegroup": 162
},
{
"id": "mp-1220344",
"created_at": "2022-09-04T14:43:57.527402Z",
"structure_string": "Nb6 Al1 Ge1\n1.0\n5.193789 0.000000 0.000000\n0.000000 5.193789 0.000000\n0.000000 0.000000 5.193789\nNb Al Ge\n6 1 1\ndirect\n0.000000 0.500000 0.749950 Nb\n0.500000 0.250050 0.000000 Nb\n0.749950 0.000000 0.500000 Nb\n0.000000 0.500000 0.250050 Nb\n0.500000 0.749950 0.000000 Nb\n0.250050 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Nb",
"density": 7.787554520755366,
"density_atomic": 0.05710012779816029,
"volume": 140.10476523412882,
"volume_molar": 10.546632717333477,
"formula_full": "Nb6 Al1 Ge1",
"formula_reduced": "Nb6AlGe",
"formula_anonymous": "ABC6",
"energy": -70.77042247,
"energy_per_atom": -8.84630280875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.77042247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.965000Z",
"spacegroup": 200
}
]
}